Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_IR.com Output=Isavuconazole_GALJUC_2113413_PBE1PBE_opt_IR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-62340.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= 62342. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Mar-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PBE1PBE/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) freq int=ultra fine EmpiricalDispersion=GD3 IOp(3/174=1000000) IOp(3/175=928000) IOp( 3/176=1287000) ---------------------------------------------------------------------- 1/6=500,7=1,18=20,19=15,26=4,38=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=1,71=1,74=-13,75=-5,124=31,174=1000000,175=928000,176=1287000/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(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=1,71=1,74=-13,75=-5,124=31,174=1000000,175=928000,176=1287000/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/6=500,7=1,18=20,19=15,26=4/3(-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=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 288 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. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3123.3033421010 Hartrees. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76736660 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10519 -24.82079 -24.80108 -19.23249 -14.48745 Alpha occ. eigenvalues -- -14.43643 -14.41501 -14.40192 -14.38235 -10.33981 Alpha occ. eigenvalues -- -10.33753 -10.33310 -10.33029 -10.30800 -10.29844 Alpha occ. eigenvalues -- -10.29503 -10.29430 -10.29126 -10.28447 -10.28205 Alpha occ. eigenvalues -- -10.27844 -10.27586 -10.27497 -10.27323 -10.27092 Alpha occ. eigenvalues -- -10.27015 -10.26861 -10.26611 -10.26491 -10.25819 Alpha occ. eigenvalues -- -10.24348 -8.07395 -6.01092 -6.00730 -6.00459 Alpha occ. eigenvalues -- -1.27661 -1.26210 -1.10979 -1.07555 -1.02991 Alpha occ. eigenvalues -- -0.93724 -0.93027 -0.91425 -0.91329 -0.87214 Alpha occ. eigenvalues -- -0.85963 -0.85618 -0.83425 -0.81111 -0.80124 Alpha occ. eigenvalues -- -0.78859 -0.77013 -0.76551 -0.70312 -0.69262 Alpha occ. eigenvalues -- -0.67844 -0.66211 -0.65816 -0.64090 -0.63320 Alpha occ. eigenvalues -- -0.62489 -0.61194 -0.59105 -0.58832 -0.57181 Alpha occ. eigenvalues -- -0.56163 -0.55952 -0.55030 -0.53885 -0.52518 Alpha occ. eigenvalues -- -0.51420 -0.50775 -0.50400 -0.49599 -0.48673 Alpha occ. eigenvalues -- -0.48512 -0.48387 -0.47197 -0.46535 -0.46475 Alpha occ. eigenvalues -- -0.46126 -0.45894 -0.45189 -0.44804 -0.44553 Alpha occ. eigenvalues -- -0.43387 -0.42803 -0.42489 -0.41702 -0.40680 Alpha occ. eigenvalues -- -0.40442 -0.40214 -0.39955 -0.39174 -0.38659 Alpha occ. eigenvalues -- -0.37828 -0.37281 -0.36886 -0.36646 -0.36223 Alpha occ. eigenvalues -- -0.34485 -0.33605 -0.32849 -0.31997 -0.30812 Alpha occ. eigenvalues -- -0.30301 -0.29711 -0.29284 -0.28378 -0.28086 Alpha occ. eigenvalues -- -0.26633 -0.26080 -0.25384 Alpha virt. eigenvalues -- -0.07092 -0.04296 -0.02616 -0.02208 -0.00503 Alpha virt. eigenvalues -- -0.00188 0.02053 0.02963 0.04254 0.06972 Alpha virt. eigenvalues -- 0.07148 0.08061 0.09489 0.10097 0.10387 Alpha virt. eigenvalues -- 0.11075 0.12120 0.12844 0.13355 0.13683 Alpha virt. eigenvalues -- 0.14704 0.14795 0.15460 0.15712 0.16396 Alpha virt. eigenvalues -- 0.16671 0.16956 0.17383 0.17549 0.18076 Alpha virt. eigenvalues -- 0.18313 0.18981 0.19373 0.20226 0.21031 Alpha virt. eigenvalues -- 0.21921 0.22586 0.23109 0.23684 0.24476 Alpha virt. eigenvalues -- 0.25511 0.25892 0.26306 0.26836 0.28013 Alpha virt. eigenvalues -- 0.28499 0.29510 0.30103 0.31324 0.32351 Alpha virt. eigenvalues -- 0.32739 0.33488 0.33882 0.34746 0.36249 Alpha virt. eigenvalues -- 0.36480 0.38213 0.38672 0.40146 0.40939 Alpha virt. eigenvalues -- 0.43149 0.44053 0.44386 0.47567 0.47736 Alpha virt. eigenvalues -- 0.48741 0.49509 0.50163 0.50744 0.51504 Alpha virt. eigenvalues -- 0.52066 0.52887 0.53280 0.53807 0.53915 Alpha virt. eigenvalues -- 0.54177 0.54994 0.55335 0.55852 0.56403 Alpha virt. eigenvalues -- 0.56776 0.57420 0.57999 0.58027 0.58480 Alpha virt. eigenvalues -- 0.58671 0.59269 0.59777 0.59974 0.60333 Alpha virt. eigenvalues -- 0.60918 0.61339 0.61455 0.62258 0.62931 Alpha virt. eigenvalues -- 0.64050 0.64296 0.65448 0.65856 0.66194 Alpha virt. eigenvalues -- 0.66655 0.67653 0.68221 0.68935 0.69283 Alpha virt. eigenvalues -- 0.70127 0.71322 0.71558 0.72308 0.73366 Alpha virt. eigenvalues -- 0.73714 0.73971 0.74673 0.75261 0.76672 Alpha virt. eigenvalues -- 0.76957 0.77719 0.78425 0.78900 0.79042 Alpha virt. eigenvalues -- 0.79651 0.80003 0.80826 0.81501 0.82013 Alpha virt. eigenvalues -- 0.82271 0.82338 0.82877 0.83707 0.84125 Alpha virt. eigenvalues -- 0.84580 0.85055 0.85569 0.85704 0.86328 Alpha virt. eigenvalues -- 0.87298 0.87712 0.88234 0.88571 0.89032 Alpha virt. eigenvalues -- 0.89488 0.89572 0.90230 0.91289 0.92045 Alpha virt. eigenvalues -- 0.92633 0.92766 0.93986 0.94404 0.94813 Alpha virt. eigenvalues -- 0.95764 0.96295 0.96695 0.97961 0.98621 Alpha virt. eigenvalues -- 1.00223 1.00772 1.01734 1.02075 1.02337 Alpha virt. eigenvalues -- 1.03794 1.05280 1.07396 1.08778 1.09977 Alpha virt. eigenvalues -- 1.10828 1.11321 1.12112 1.12499 1.13416 Alpha virt. eigenvalues -- 1.14020 1.15384 1.16741 1.17846 1.18088 Alpha virt. eigenvalues -- 1.18942 1.20178 1.20822 1.21110 1.22238 Alpha virt. eigenvalues -- 1.23242 1.23973 1.25029 1.26870 1.27290 Alpha virt. eigenvalues -- 1.28352 1.29239 1.30301 1.30990 1.31414 Alpha virt. eigenvalues -- 1.33017 1.34321 1.34874 1.35880 1.36352 Alpha virt. eigenvalues -- 1.36662 1.36908 1.37679 1.37773 1.38114 Alpha virt. eigenvalues -- 1.38502 1.39806 1.40458 1.41314 1.43255 Alpha virt. eigenvalues -- 1.43764 1.43863 1.44653 1.46022 1.47176 Alpha virt. eigenvalues -- 1.47630 1.48920 1.49651 1.50764 1.51333 Alpha virt. eigenvalues -- 1.51786 1.52823 1.53359 1.54426 1.55318 Alpha virt. eigenvalues -- 1.56120 1.56983 1.60089 1.60526 1.62989 Alpha virt. eigenvalues -- 1.63443 1.66017 1.67539 1.68563 1.69573 Alpha virt. eigenvalues -- 1.70591 1.74068 1.75389 1.75667 1.76130 Alpha virt. eigenvalues -- 1.77309 1.77646 1.78265 1.79413 1.80244 Alpha virt. eigenvalues -- 1.80346 1.80842 1.82183 1.82500 1.83318 Alpha virt. eigenvalues -- 1.83519 1.84686 1.85549 1.86411 1.87020 Alpha virt. eigenvalues -- 1.87291 1.88813 1.89404 1.90095 1.90973 Alpha virt. eigenvalues -- 1.91818 1.92348 1.93415 1.93893 1.94026 Alpha virt. eigenvalues -- 1.94489 1.94680 1.95775 1.96223 1.96692 Alpha virt. eigenvalues -- 1.97164 1.97561 1.98074 1.98436 1.99257 Alpha virt. eigenvalues -- 2.00813 2.01835 2.02806 2.03798 2.05112 Alpha virt. eigenvalues -- 2.05486 2.06547 2.07038 2.07648 2.08470 Alpha virt. eigenvalues -- 2.09702 2.10347 2.10770 2.11375 2.11798 Alpha virt. eigenvalues -- 2.12447 2.13796 2.15147 2.15670 2.16842 Alpha virt. eigenvalues -- 2.17512 2.18975 2.20833 2.22781 2.23156 Alpha virt. eigenvalues -- 2.23429 2.24286 2.25770 2.26644 2.27337 Alpha virt. eigenvalues -- 2.27772 2.28930 2.29170 2.29820 2.30960 Alpha virt. eigenvalues -- 2.31483 2.32436 2.32782 2.33213 2.33752 Alpha virt. eigenvalues -- 2.35545 2.35710 2.36629 2.36843 2.37486 Alpha virt. eigenvalues -- 2.39340 2.39864 2.40440 2.41092 2.41597 Alpha virt. eigenvalues -- 2.41904 2.43514 2.44641 2.44881 2.45876 Alpha virt. eigenvalues -- 2.47870 2.48735 2.49346 2.50103 2.50436 Alpha virt. eigenvalues -- 2.51279 2.52362 2.52989 2.53636 2.54330 Alpha virt. eigenvalues -- 2.56390 2.56824 2.57903 2.58403 2.58754 Alpha virt. eigenvalues -- 2.59721 2.60368 2.63060 2.63503 2.64491 Alpha virt. eigenvalues -- 2.64819 2.65033 2.65865 2.65934 2.66210 Alpha virt. eigenvalues -- 2.67320 2.69388 2.69653 2.70391 2.71040 Alpha virt. eigenvalues -- 2.72462 2.73649 2.75209 2.76324 2.76578 Alpha virt. eigenvalues -- 2.78298 2.78661 2.80827 2.82295 2.83722 Alpha virt. eigenvalues -- 2.84627 2.84810 2.85615 2.87076 2.88577 Alpha virt. eigenvalues -- 2.90177 2.91779 2.92195 2.93860 2.95701 Alpha virt. eigenvalues -- 2.97394 2.98065 3.03050 3.04452 3.05718 Alpha virt. eigenvalues -- 3.06861 3.07858 3.09701 3.10187 3.13842 Alpha virt. eigenvalues -- 3.15187 3.18253 3.19572 3.20039 3.22566 Alpha virt. eigenvalues -- 3.23793 3.25729 3.28119 3.30023 3.34321 Alpha virt. eigenvalues -- 3.36792 3.37497 3.39162 3.40392 3.46103 Alpha virt. eigenvalues -- 3.47722 3.49234 3.50233 3.51338 3.52237 Alpha virt. eigenvalues -- 3.53175 3.59005 3.60294 3.79804 3.80720 Alpha virt. eigenvalues -- 3.84763 3.96458 4.06394 4.07959 4.08223 Alpha virt. eigenvalues -- 4.11096 4.12714 4.14343 4.16428 4.16656 Alpha virt. eigenvalues -- 4.20536 4.24214 4.26448 4.28881 4.32575 Alpha virt. eigenvalues -- 4.36097 4.39815 4.41773 4.43760 4.45481 Alpha virt. eigenvalues -- 4.47217 4.49534 4.54429 4.65296 4.66139 Alpha virt. eigenvalues -- 4.69766 4.77150 4.88357 4.92545 5.33983 Alpha virt. eigenvalues -- 5.77744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.306612 -0.000070 0.000000 -0.000428 -0.000012 -0.000004 2 F -0.000070 9.103510 0.000000 0.000018 -0.000021 -0.000001 3 F 0.000000 0.000000 9.076840 0.000000 -0.000000 -0.000000 4 O -0.000428 0.000018 0.000000 8.212347 -0.002896 0.002721 5 N -0.000012 -0.000021 -0.000000 -0.002896 6.763534 0.282358 6 N -0.000004 -0.000001 -0.000000 0.002721 0.282358 6.784229 7 N -0.000000 -0.000000 0.000000 -0.000062 -0.077040 -0.064326 8 N -0.081980 -0.000000 0.000000 -0.014898 -0.000027 -0.000034 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000331 -0.116953 0.465480 11 C 0.000000 0.000009 -0.000001 0.000816 0.358999 -0.108262 12 C 0.001442 -0.006907 0.000000 -0.060278 0.249346 -0.056873 13 C 0.001341 0.001930 -0.000033 0.238090 -0.055598 -0.002608 14 C -0.060019 -0.007645 0.000000 -0.048441 0.004163 -0.000016 15 C 0.000618 -0.000105 -0.000000 -0.006123 -0.000095 0.000000 16 C 0.307970 0.000276 -0.000000 -0.010982 0.000058 -0.000058 17 C 0.313543 -0.000000 0.000000 -0.000041 0.000000 0.000001 18 C -0.086473 0.000000 0.000000 0.000516 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003112 0.000000 0.000000 0.000085 -0.000000 -0.000005 21 C 0.000253 -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 0.000063 -0.000000 -0.000000 -0.000113 0.000000 0.000004 26 C -0.000229 -0.061421 0.003644 -0.052111 -0.003453 0.000049 27 C 0.000003 0.002897 -0.038303 -0.008765 0.000951 0.000019 28 C 0.000000 -0.000059 0.291030 0.000743 -0.000013 0.000001 29 C 0.000000 0.002959 -0.043579 -0.000009 0.000012 0.000000 30 C -0.000001 -0.042905 0.003380 -0.000060 -0.000006 0.000000 31 C -0.000026 0.278580 0.000117 0.003032 -0.001017 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005697 -0.051377 33 H -0.000000 -0.000099 -0.000000 0.000028 -0.047867 0.002967 34 H 0.000958 0.000002 0.000000 0.287407 -0.000747 0.003202 35 H -0.001593 0.016401 -0.000000 0.003551 -0.000002 -0.000002 36 H -0.030060 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000061 -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 0.000043 -0.000000 0.000000 0.000135 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000802 0.014829 -0.000045 0.000008 42 H -0.000000 -0.000019 -0.000880 0.000000 0.000000 0.000000 43 H 0.000000 0.000092 -0.000019 0.000000 0.000000 0.000000 44 H 0.000143 0.014623 -0.000000 0.003416 -0.033880 0.003021 45 H -0.000857 0.000127 -0.000000 -0.002165 -0.033222 0.006346 46 H 0.000122 -0.000005 0.000000 0.012308 -0.000002 -0.000000 47 H 0.002816 -0.000002 0.000000 0.000169 0.000001 -0.000000 48 H -0.000257 0.000048 -0.000000 0.000051 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.081980 -0.000000 -0.000000 0.000000 0.001442 2 F -0.000000 -0.000000 0.000000 0.000000 0.000009 -0.006907 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000062 -0.014898 0.000000 0.000331 0.000816 -0.060278 5 N -0.077040 -0.000027 -0.000000 -0.116953 0.358999 0.249346 6 N -0.064326 -0.000034 -0.000000 0.465480 -0.108262 -0.056873 7 N 6.718752 0.000000 0.000000 0.452899 0.514752 0.005947 8 N 0.000000 6.954787 -0.000000 0.000001 -0.000003 -0.005522 9 N 0.000000 -0.000000 6.695008 -0.000000 -0.000000 0.000000 10 C 0.452899 0.000001 -0.000000 4.709516 -0.126554 0.009609 11 C 0.514752 -0.000003 -0.000000 -0.126554 4.722474 -0.038343 12 C 0.005947 -0.005522 0.000000 0.009609 -0.038343 5.085935 13 C -0.000013 -0.002655 0.000000 0.000237 -0.003918 0.332677 14 C -0.000000 -0.061800 0.000000 0.000005 0.000117 -0.072599 15 C 0.000000 -0.004956 -0.000000 -0.000000 -0.000000 0.005244 16 C -0.000000 0.405775 0.000000 0.000002 -0.000011 -0.008084 17 C 0.000000 -0.104172 -0.000000 0.000000 0.000000 -0.000088 18 C 0.000000 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35 H 0.000002 0.000802 0.000200 0.004858 -0.003241 -0.003383 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000074 0.000000 -0.000000 41 H 0.000010 -0.000025 -0.000017 0.000049 0.000002 -0.000008 42 H -0.005129 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.532279 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.547042 -0.021604 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021604 0.521875 -0.000008 -0.000003 -0.000003 46 H 0.000000 -0.000015 -0.000008 0.529176 -0.026528 -0.024120 47 H -0.000000 -0.000001 -0.000003 -0.026528 0.560575 -0.026741 48 H -0.000001 -0.000005 -0.000003 -0.024120 -0.026741 0.541955 Mulliken charges: 1 1 S 0.323010 2 F -0.302198 3 F -0.291395 4 O -0.573224 5 N -0.292224 6 N -0.266826 7 N -0.476897 8 N -0.518780 9 N -0.474753 10 C 0.193839 11 C 0.275007 12 C -0.112650 13 C 0.245918 14 C -0.176482 15 C -0.374481 16 C 0.055808 17 C -0.399190 18 C 0.275869 19 C 0.260667 20 C 0.060393 21 C -0.145990 22 C -0.110339 23 C 0.049139 24 C -0.106257 25 C -0.131774 26 C -0.054892 27 C -0.174700 28 C 0.365321 29 C -0.182134 30 C -0.179247 31 C 0.324645 32 H 0.146226 33 H 0.158894 34 H 0.352410 35 H 0.156928 36 H 0.182630 37 H 0.136270 38 H 0.160117 39 H 0.162893 40 H 0.160617 41 H 0.187659 42 H 0.157350 43 H 0.156829 44 H 0.162239 45 H 0.177415 46 H 0.163164 47 H 0.140791 48 H 0.152387 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323010 2 F -0.302198 3 F -0.291395 4 O -0.220813 5 N -0.292224 6 N -0.266826 7 N -0.476897 8 N -0.518780 9 N -0.474753 10 C 0.340064 11 C 0.433900 12 C 0.227004 13 C 0.245918 14 C -0.019554 15 C 0.081861 16 C 0.055808 17 C -0.216559 18 C 0.275869 19 C 0.260667 20 C 0.060393 21 C -0.009720 22 C 0.049777 23 C 0.049139 24 C 0.056635 25 C 0.028844 26 C -0.054892 27 C 0.012959 28 C 0.365321 29 C -0.024785 30 C -0.022418 31 C 0.324645 Electronic spatial extent (au): = 99884.3473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0544 Y= 0.2527 Z= -2.5739 Tot= 8.4595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.5912 YY= -196.9109 ZZ= -219.4070 XY= -66.4515 XZ= -62.8401 YZ= -8.3966 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3785 YY= 7.0588 ZZ= -15.4373 XY= -66.4515 XZ= -62.8401 YZ= -8.3966 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -259.2376 YYY= -5046.2434 ZZZ= -3679.0835 XYY= -720.0198 XXY= -1640.4957 XXZ= -1161.7562 XZZ= -740.4749 YZZ= -1545.0046 YYZ= -1209.8603 XYZ= -385.8146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3995.5514 YYYY= -91977.3588 ZZZZ= -55584.5817 XXXY= -1928.3519 XXXZ= -2482.6830 YYYX= -8801.1910 YYYZ= -26876.6500 ZZZX= -9671.7749 ZZZY= -23459.7948 XXYY= -15756.9624 XXZZ= -10262.0873 YYZZ= -21708.8985 XXYZ= -8218.7350 YYXZ= -3587.9180 ZZXY= -3950.3841 N-N= 3.123303342101D+03 E-N=-1.044632206373D+04 KE= 1.781244496471D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000115371 0.000303398 -0.000443483 2 9 0.000168604 -0.000128099 0.000243228 3 9 0.000000728 0.000000937 0.000040399 4 8 -0.000101946 -0.000065533 0.000550147 5 7 -0.000245502 -0.000353850 -0.000119077 6 7 -0.000184341 -0.000658677 0.000097137 7 7 -0.000105719 -0.000062434 -0.000227596 8 7 0.000340601 0.000207320 -0.000412393 9 7 -0.000094263 0.000059153 -0.000086439 10 6 0.000430615 -0.000261975 0.000392213 11 6 -0.000652718 0.000044586 -0.000882209 12 6 -0.000192868 0.000063655 0.000004595 13 6 0.000087365 0.000025953 -0.000058305 14 6 -0.000101653 0.000283785 -0.000176217 15 6 0.000124449 0.000141998 0.000148152 16 6 -0.000092505 0.000089841 -0.000312028 17 6 -0.000096350 0.000052201 -0.000029534 18 6 0.000571233 -0.000151697 0.000241363 19 6 -0.000009097 0.000007314 -0.000012217 20 6 -0.000180953 0.000156133 -0.000188971 21 6 -0.000119752 0.000073895 0.000021411 22 6 -0.000021279 -0.000005344 0.000102606 23 6 -0.000039214 0.000029548 -0.000042714 24 6 0.000089974 -0.000014978 -0.000066928 25 6 0.000020643 0.000060834 -0.000197186 26 6 0.000204403 0.000045180 0.000218377 27 6 -0.000114314 -0.000019386 0.000495235 28 6 0.000082948 -0.000047835 0.000165640 29 6 -0.000089879 0.000096688 -0.000002163 30 6 -0.000028390 0.000031122 0.000075676 31 6 -0.000045753 -0.000066109 0.000361236 32 1 -0.000000784 -0.000030129 0.000010176 33 1 -0.000250748 -0.000344297 -0.000159299 34 1 0.000118831 0.000041996 -0.000019736 35 1 0.000128501 0.000091759 -0.000079527 36 1 0.000129618 -0.000092615 0.000135840 37 1 0.000026262 0.000016520 0.000001994 38 1 -0.000040563 0.000016381 0.000020992 39 1 0.000006702 0.000009350 -0.000054424 40 1 0.000005978 0.000070761 -0.000120255 41 1 -0.000008529 0.000104438 -0.000111090 42 1 0.000089751 -0.000065826 0.000060447 43 1 -0.000003072 -0.000050608 0.000172282 44 1 0.000011626 -0.000158298 -0.000040749 45 1 -0.000055575 -0.000191705 -0.000041799 46 1 0.000180181 0.000259270 0.000195964 47 1 0.000024764 0.000103881 0.000119359 48 1 0.000147362 0.000281500 0.000009875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882209 RMS 0.000198291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003851095 RMS 0.000511907 Search for a local minimum. Step number 1 out of a maximum of 288 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=-5.03649760D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06820094 RMS(Int)= 0.00051797 Iteration 2 RMS(Cart)= 0.00151721 RMS(Int)= 0.00002141 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28479 -0.00021 0.00000 -0.00072 -0.00071 3.28408 R2 3.24011 0.00053 0.00000 0.00172 0.00171 3.24182 R3 2.56050 -0.00004 0.00000 -0.00008 -0.00008 2.56041 R4 2.52903 -0.00002 0.00000 -0.00004 -0.00004 2.52899 R5 2.64236 0.00013 0.00000 0.00028 0.00028 2.64264 R6 1.83970 -0.00005 0.00000 -0.00009 -0.00009 1.83961 R7 2.54718 0.00001 0.00000 -0.00003 -0.00002 2.54716 R8 2.54703 -0.00034 0.00000 -0.00067 -0.00065 2.54638 R9 2.72223 -0.00173 0.00000 -0.00437 -0.00437 2.71786 R10 2.49499 0.00019 0.00000 0.00034 0.00033 2.49531 R11 2.56417 0.00074 0.00000 0.00147 0.00145 2.56562 R12 2.48921 0.00016 0.00000 0.00026 0.00026 2.48947 R13 2.46143 -0.00063 0.00000 -0.00105 -0.00103 2.46040 R14 2.60218 -0.00070 0.00000 -0.00148 -0.00148 2.60070 R15 2.19536 -0.00014 0.00000 -0.00011 -0.00011 2.19525 R16 2.04345 0.00000 0.00000 0.00001 0.00001 2.04346 R17 2.04361 0.00013 0.00000 0.00037 0.00037 2.04398 R18 2.93458 -0.00210 0.00000 -0.00764 -0.00764 2.92694 R19 2.06391 -0.00009 0.00000 -0.00027 -0.00027 2.06364 R20 2.06349 0.00003 0.00000 0.00008 0.00008 2.06356 R21 2.95692 -0.00203 0.00000 -0.00765 -0.00765 2.94927 R22 2.87879 -0.00165 0.00000 -0.00547 -0.00547 2.87332 R23 2.89643 -0.00091 0.00000 -0.00312 -0.00312 2.89331 R24 2.83987 -0.00166 0.00000 -0.00518 -0.00518 2.83469 R25 2.06796 -0.00003 0.00000 -0.00009 -0.00009 2.06786 R26 2.06381 0.00004 0.00000 0.00011 0.00011 2.06392 R27 2.06605 -0.00006 0.00000 -0.00017 -0.00017 2.06588 R28 2.06512 0.00007 0.00000 0.00020 0.00020 2.06531 R29 2.59065 0.00026 0.00000 0.00058 0.00057 2.59121 R30 2.04152 0.00007 0.00000 0.00018 0.00018 2.04170 R31 2.77591 -0.00082 0.00000 -0.00228 -0.00228 2.77363 R32 2.70208 -0.00016 0.00000 -0.00038 -0.00038 2.70170 R33 2.64787 -0.00005 0.00000 -0.00013 -0.00013 2.64774 R34 2.64667 -0.00001 0.00000 -0.00005 -0.00005 2.64662 R35 2.61635 -0.00006 0.00000 -0.00013 -0.00013 2.61622 R36 2.05133 -0.00001 0.00000 -0.00004 -0.00004 2.05129 R37 2.64769 0.00013 0.00000 0.00029 0.00029 2.64798 R38 2.04998 0.00003 0.00000 0.00008 0.00008 2.05005 R39 2.64581 0.00010 0.00000 0.00024 0.00024 2.64605 R40 2.61839 -0.00013 0.00000 -0.00028 -0.00028 2.61811 R41 2.05004 0.00002 0.00000 0.00006 0.00006 2.05010 R42 2.04900 0.00012 0.00000 0.00034 0.00034 2.04934 R43 2.63552 -0.00055 0.00000 -0.00124 -0.00124 2.63429 R44 2.63741 -0.00076 0.00000 -0.00172 -0.00172 2.63569 R45 2.62010 -0.00019 0.00000 -0.00037 -0.00037 2.61973 R46 2.04634 -0.00011 0.00000 -0.00031 -0.00031 2.04603 R47 2.61967 0.00020 0.00000 0.00049 0.00048 2.62015 R48 2.62786 0.00015 0.00000 0.00037 0.00037 2.62823 R49 2.04871 -0.00007 0.00000 -0.00019 -0.00019 2.04852 R50 2.61662 -0.00030 0.00000 -0.00065 -0.00065 2.61597 R51 2.04945 -0.00009 0.00000 -0.00026 -0.00026 2.04919 A1 1.56306 -0.00054 0.00000 -0.00189 -0.00186 1.56119 A2 1.86598 0.00016 0.00000 0.00102 0.00102 1.86699 A3 1.91385 0.00090 0.00000 0.00311 0.00307 1.91692 A4 2.10033 0.00029 0.00000 0.00094 0.00084 2.10117 A5 2.26789 -0.00121 0.00000 -0.00510 -0.00520 2.26269 A6 1.78418 -0.00044 0.00000 -0.00165 -0.00163 1.78255 A7 1.78338 0.00022 0.00000 0.00125 0.00125 1.78463 A8 1.96180 -0.00012 0.00000 -0.00102 -0.00099 1.96081 A9 2.01442 -0.00014 0.00000 -0.00029 -0.00030 2.01412 A10 2.11997 0.00004 0.00000 -0.00002 -0.00002 2.11995 A11 2.14877 0.00010 0.00000 0.00034 0.00034 2.14911 A12 1.92892 -0.00054 0.00000 -0.00245 -0.00243 1.92648 A13 2.14588 -0.00010 0.00000 -0.00106 -0.00109 2.14479 A14 2.20838 0.00064 0.00000 0.00355 0.00353 2.21190 A15 1.96580 -0.00385 0.00000 -0.01907 -0.01909 1.94671 A16 1.90864 0.00117 0.00000 0.00151 0.00143 1.91007 A17 1.85130 0.00144 0.00000 0.00870 0.00872 1.86003 A18 1.92474 0.00088 0.00000 0.00078 0.00072 1.92546 A19 1.91332 0.00091 0.00000 0.00544 0.00548 1.91880 A20 1.89768 -0.00045 0.00000 0.00359 0.00356 1.90124 A21 1.92254 -0.00010 0.00000 -0.00154 -0.00154 1.92100 A22 1.92547 -0.00015 0.00000 0.00171 0.00170 1.92718 A23 1.86721 0.00041 0.00000 0.00377 0.00376 1.87097 A24 1.91168 0.00036 0.00000 0.00092 0.00092 1.91260 A25 1.91134 -0.00078 0.00000 -0.00702 -0.00702 1.90432 A26 1.92521 0.00025 0.00000 0.00212 0.00211 1.92733 A27 1.94209 -0.00022 0.00000 -0.00508 -0.00513 1.93696 A28 1.92901 -0.00147 0.00000 -0.01399 -0.01400 1.91501 A29 1.88492 0.00059 0.00000 0.00585 0.00589 1.89081 A30 1.91195 0.00097 0.00000 0.00180 0.00169 1.91364 A31 1.90544 -0.00013 0.00000 0.00558 0.00557 1.91101 A32 1.88936 0.00028 0.00000 0.00644 0.00645 1.89581 A33 1.91877 -0.00046 0.00000 -0.00336 -0.00337 1.91540 A34 1.93068 -0.00002 0.00000 0.00044 0.00044 1.93111 A35 1.92973 -0.00029 0.00000 -0.00189 -0.00190 1.92783 A36 1.89881 0.00027 0.00000 0.00187 0.00187 1.90068 A37 1.89355 0.00026 0.00000 0.00055 0.00054 1.89409 A38 1.89149 0.00026 0.00000 0.00255 0.00255 1.89404 A39 1.98183 0.00065 0.00000 0.00243 0.00238 1.98421 A40 2.13496 0.00121 0.00000 0.00511 0.00502 2.13998 A41 2.16616 -0.00185 0.00000 -0.00707 -0.00716 2.15900 A42 1.92789 -0.00002 0.00000 0.00033 0.00032 1.92820 A43 2.11019 0.00021 0.00000 0.00116 0.00116 2.11136 A44 2.24474 -0.00019 0.00000 -0.00137 -0.00136 2.24337 A45 1.99012 0.00002 0.00000 0.00011 0.00011 1.99023 A46 2.08774 -0.00077 0.00000 -0.00307 -0.00306 2.08467 A47 2.20519 0.00075 0.00000 0.00300 0.00300 2.20818 A48 2.11724 0.00026 0.00000 0.00103 0.00103 2.11827 A49 2.09232 -0.00060 0.00000 -0.00239 -0.00239 2.08992 A50 2.07362 0.00034 0.00000 0.00137 0.00137 2.07499 A51 2.10929 -0.00019 0.00000 -0.00082 -0.00082 2.10847 A52 2.09591 0.00010 0.00000 0.00044 0.00044 2.09635 A53 2.07777 0.00009 0.00000 0.00037 0.00037 2.07813 A54 2.09247 -0.00010 0.00000 -0.00035 -0.00035 2.09212 A55 2.10264 0.00001 0.00000 -0.00008 -0.00008 2.10256 A56 2.08802 0.00009 0.00000 0.00043 0.00043 2.08845 A57 2.09510 -0.00010 0.00000 -0.00043 -0.00043 2.09468 A58 2.09872 -0.00010 0.00000 -0.00046 -0.00046 2.09825 A59 2.08936 0.00020 0.00000 0.00089 0.00089 2.09025 A60 2.09363 -0.00013 0.00000 -0.00052 -0.00052 2.09311 A61 2.08825 0.00012 0.00000 0.00058 0.00058 2.08883 A62 2.10131 0.00001 0.00000 -0.00007 -0.00007 2.10124 A63 2.10793 -0.00013 0.00000 -0.00059 -0.00059 2.10734 A64 2.07903 0.00002 0.00000 0.00002 0.00002 2.07905 A65 2.09621 0.00011 0.00000 0.00057 0.00057 2.09679 A66 2.09791 0.00050 0.00000 0.00205 0.00203 2.09993 A67 2.14081 -0.00118 0.00000 -0.00468 -0.00470 2.13611 A68 2.04427 0.00067 0.00000 0.00242 0.00241 2.04668 A69 2.09514 -0.00036 0.00000 -0.00161 -0.00161 2.09354 A70 2.08364 0.00028 0.00000 0.00141 0.00140 2.08505 A71 2.10437 0.00008 0.00000 0.00019 0.00018 2.10455 A72 2.07350 -0.00001 0.00000 -0.00017 -0.00017 2.07333 A73 2.07598 0.00007 0.00000 0.00015 0.00015 2.07613 A74 2.13371 -0.00006 0.00000 0.00001 0.00001 2.13372 A75 2.06508 0.00004 0.00000 0.00051 0.00051 2.06559 A76 2.09559 -0.00013 0.00000 -0.00094 -0.00094 2.09466 A77 2.12251 0.00009 0.00000 0.00043 0.00043 2.12294 A78 2.08186 -0.00019 0.00000 -0.00076 -0.00076 2.08110 A79 2.12239 0.00025 0.00000 0.00137 0.00137 2.12376 A80 2.07893 -0.00006 0.00000 -0.00060 -0.00060 2.07833 A81 2.08466 -0.00035 0.00000 -0.00133 -0.00134 2.08332 A82 2.05221 0.00046 0.00000 0.00189 0.00189 2.05409 A83 2.14631 -0.00011 0.00000 -0.00057 -0.00056 2.14575 A84 3.13966 -0.00000 0.00000 -0.00001 -0.00001 3.13965 A85 3.14459 -0.00000 0.00000 -0.00006 -0.00006 3.14453 D1 -0.00070 -0.00002 0.00000 -0.00434 -0.00436 -0.00506 D2 3.11845 0.00025 0.00000 0.01833 0.01844 3.13688 D3 0.00740 0.00006 0.00000 0.00451 0.00452 0.01192 D4 -3.10735 -0.00002 0.00000 -0.00007 -0.00007 -3.10742 D5 1.18138 0.00030 0.00000 0.00020 0.00020 1.18157 D6 -0.93122 0.00001 0.00000 -0.00106 -0.00106 -0.93227 D7 -3.02568 -0.00045 0.00000 -0.00686 -0.00687 -3.03255 D8 0.00521 0.00008 0.00000 0.00498 0.00500 0.01021 D9 3.10102 -0.00035 0.00000 -0.01669 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3.13788 D28 0.01230 0.00008 0.00000 0.00069 0.00070 0.01301 D29 3.13711 0.00012 0.00000 0.00329 0.00328 3.14039 D30 0.87250 0.00031 0.00000 0.05075 0.05074 0.92323 D31 2.99333 0.00030 0.00000 0.05248 0.05246 3.04579 D32 -1.17646 0.00034 0.00000 0.05126 0.05124 -1.12522 D33 3.01004 -0.00025 0.00000 0.03985 0.03986 3.04990 D34 -1.15232 -0.00026 0.00000 0.04158 0.04159 -1.11073 D35 0.96108 -0.00022 0.00000 0.04037 0.04037 1.00145 D36 -1.18431 0.00032 0.00000 0.04818 0.04819 -1.13612 D37 0.93652 0.00030 0.00000 0.04991 0.04991 0.98643 D38 3.04991 0.00034 0.00000 0.04869 0.04870 3.09861 D39 -1.03206 -0.00012 0.00000 0.02217 0.02215 -1.00991 D40 1.09632 -0.00005 0.00000 0.01131 0.01134 1.10766 D41 -3.12307 -0.00020 0.00000 0.01464 0.01464 -3.10844 D42 3.13207 -0.00014 0.00000 0.02240 0.02237 -3.12875 D43 -1.02274 -0.00007 0.00000 0.01153 0.01156 -1.01118 D44 1.04105 -0.00022 0.00000 0.01487 0.01486 1.05591 D45 1.02708 0.00043 0.00000 0.02917 0.02914 1.05623 D46 -3.12773 0.00050 0.00000 0.01831 0.01834 -3.10939 D47 -1.06393 0.00035 0.00000 0.02164 0.02164 -1.04230 D48 -0.02767 0.00006 0.00000 -0.00804 -0.00803 -0.03570 D49 3.13598 0.00022 0.00000 0.00346 0.00346 3.13944 D50 2.05570 -0.00025 0.00000 -0.01157 -0.01157 2.04413 D51 -1.06384 -0.00008 0.00000 -0.00007 -0.00008 -1.06392 D52 -2.12230 -0.00014 0.00000 -0.01358 -0.01358 -2.13588 D53 1.04135 0.00002 0.00000 -0.00208 -0.00209 1.03926 D54 0.99845 -0.00067 0.00000 -0.00908 -0.00908 0.98936 D55 3.09590 -0.00065 0.00000 -0.00865 -0.00866 3.08724 D56 -1.09186 -0.00052 0.00000 -0.00641 -0.00642 -1.09828 D57 -1.13980 0.00067 0.00000 0.01078 0.01079 -1.12901 D58 0.95765 0.00069 0.00000 0.01120 0.01122 0.96887 D59 3.05308 0.00082 0.00000 0.01344 0.01345 3.06653 D60 3.07725 -0.00016 0.00000 -0.00140 -0.00140 3.07585 D61 -1.10848 -0.00014 0.00000 -0.00097 -0.00098 -1.10946 D62 0.98694 -0.00001 0.00000 0.00127 0.00126 0.98821 D63 2.35729 0.00018 0.00000 0.01143 0.01143 2.36872 D64 -0.80915 0.00052 0.00000 0.03668 0.03666 -0.77249 D65 -1.77988 -0.00042 0.00000 -0.00306 -0.00306 -1.78293 D66 1.33686 -0.00007 0.00000 0.02219 0.02218 1.35904 D67 0.29621 0.00015 0.00000 0.00849 0.00851 0.30473 D68 -2.87023 0.00049 0.00000 0.03374 0.03375 -2.83648 D69 -0.01258 -0.00010 0.00000 -0.00395 -0.00396 -0.01654 D70 -3.13605 -0.00012 0.00000 -0.00668 -0.00669 3.14045 D71 3.09954 0.00000 0.00000 0.00113 0.00112 3.10067 D72 -0.02393 -0.00003 0.00000 -0.00160 -0.00160 -0.02553 D73 2.86340 0.00000 0.00000 0.00129 0.00130 2.86470 D74 -0.28177 0.00007 0.00000 0.00503 0.00503 -0.27674 D75 -0.29723 0.00004 0.00000 0.00419 0.00419 -0.29304 D76 2.84078 0.00011 0.00000 0.00793 0.00792 2.84870 D77 3.12547 0.00004 0.00000 0.00217 0.00217 3.12764 D78 -0.03851 0.00003 0.00000 0.00170 0.00170 -0.03680 D79 -0.01258 -0.00003 0.00000 -0.00152 -0.00152 -0.01410 D80 3.10664 -0.00004 0.00000 -0.00199 -0.00199 3.10465 D81 -3.12851 -0.00005 0.00000 -0.00243 -0.00243 -3.13094 D82 0.00633 -0.00002 0.00000 -0.00109 -0.00109 0.00524 D83 0.00959 0.00002 0.00000 0.00121 0.00121 0.01079 D84 -3.13876 0.00005 0.00000 0.00255 0.00255 -3.13621 D85 0.00632 0.00001 0.00000 0.00077 0.00077 0.00709 D86 3.13751 0.00000 0.00000 0.00021 0.00021 3.13772 D87 -3.11312 0.00003 0.00000 0.00124 0.00124 -3.11188 D88 0.01807 0.00001 0.00000 0.00067 0.00067 0.01874 D89 3.14154 -0.00001 0.00000 -0.00046 -0.00047 3.14108 D90 0.00307 0.00000 0.00000 0.00029 0.00029 0.00337 D91 0.01026 0.00000 0.00000 0.00010 0.00010 0.01036 D92 -3.12821 0.00002 0.00000 0.00086 0.00086 -3.12735 D93 3.13871 0.00000 0.00000 0.00016 0.00016 3.13886 D94 -0.00064 -0.00001 0.00000 -0.00026 -0.00026 -0.00089 D95 -0.00602 -0.00001 0.00000 -0.00060 -0.00060 -0.00662 D96 3.13783 -0.00002 0.00000 -0.00102 -0.00102 3.13681 D97 -0.00040 -0.00000 0.00000 -0.00016 -0.00015 -0.00055 D98 -3.13516 -0.00003 0.00000 -0.00151 -0.00151 -3.13668 D99 3.13893 0.00001 0.00000 0.00026 0.00026 3.13919 D100 0.00416 -0.00002 0.00000 -0.00109 -0.00109 0.00307 D101 -3.12235 0.00017 0.00000 0.00900 0.00903 -3.11332 D102 0.01142 0.00010 0.00000 0.00635 0.00637 0.01780 D103 -0.00162 -0.00001 0.00000 -0.00197 -0.00197 -0.00360 D104 3.13215 -0.00008 0.00000 -0.00462 -0.00463 3.12752 D105 -0.01664 -0.00008 0.00000 -0.00622 -0.00621 -0.02285 D106 3.12095 -0.00015 0.00000 -0.00898 -0.00896 3.11199 D107 -3.13681 0.00008 0.00000 0.00495 0.00495 -3.13186 D108 0.00078 0.00001 0.00000 0.00219 0.00219 0.00297 D109 -3.14034 -0.00003 0.00000 -0.00068 -0.00068 -3.14102 D110 0.00138 0.00000 0.00000 0.00062 0.00063 0.00201 D111 0.00917 0.00004 0.00000 0.00200 0.00200 0.01117 D112 -3.13230 0.00007 0.00000 0.00330 0.00331 -3.12899 D113 3.14153 0.00003 0.00000 0.00193 0.00193 -3.13972 D114 -0.00173 0.00001 0.00000 0.00060 0.00060 -0.00113 D115 -0.00019 0.00001 0.00000 0.00063 0.00063 0.00044 D116 3.13974 -0.00001 0.00000 -0.00071 -0.00071 3.13903 D117 -0.00068 -0.00000 0.00000 -0.00046 -0.00046 -0.00114 D118 -3.14108 -0.00003 0.00000 -0.00197 -0.00197 3.14013 D119 -3.14057 0.00002 0.00000 0.00090 0.00090 -3.13967 D120 0.00221 -0.00001 0.00000 -0.00061 -0.00061 0.00160 D121 3.13804 -0.00007 0.00000 -0.00371 -0.00370 3.13434 D122 0.00038 -0.00001 0.00000 -0.00099 -0.00098 -0.00061 D123 -0.00471 -0.00004 0.00000 -0.00223 -0.00223 -0.00694 D124 3.14081 0.00002 0.00000 0.00049 0.00049 3.14130 Item Value Threshold Converged? Maximum Force 0.003851 0.000002 NO RMS Force 0.000512 0.000001 NO Maximum Displacement 0.270979 0.000006 NO RMS Displacement 0.068281 0.000004 NO Predicted change in Energy=-2.600124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.997353 7.922698 6.645848 2 9 0 -2.024051 10.801894 2.861225 3 9 0 2.379410 9.514897 -0.021691 4 8 0 1.057811 8.366407 4.434733 5 7 0 1.117355 11.100824 5.106235 6 7 0 2.110900 10.807430 5.968570 7 7 0 2.756287 12.430153 4.528050 8 7 0 -0.508617 7.368248 6.466645 9 7 0 3.790012 4.358829 11.994894 10 6 0 3.066307 11.633134 5.582520 11 6 0 1.522039 12.061355 4.252226 12 6 0 -0.114835 10.359687 5.136565 13 6 0 -0.072812 9.146976 4.173985 14 6 0 -1.371480 8.298399 4.344623 15 6 0 -1.355031 7.078899 3.419024 16 6 0 -1.498282 7.848051 5.769850 17 6 0 -2.210398 7.256006 8.016674 18 6 0 -0.884443 7.033293 7.747493 19 6 0 3.000740 4.817619 11.276527 20 6 0 0.112115 6.474884 8.669077 21 6 0 -0.119005 6.424618 10.050092 22 6 0 0.822234 5.880385 10.907162 23 6 0 2.026293 5.379737 10.394228 24 6 0 2.272154 5.436683 9.016930 25 6 0 1.322224 5.979745 8.167121 26 6 0 0.048268 9.650222 2.744303 27 6 0 1.172576 9.338486 1.981413 28 6 0 1.290668 9.829189 0.690255 29 6 0 0.320864 10.634806 0.113270 30 6 0 -0.804344 10.955442 0.865214 31 6 0 -0.919275 10.462961 2.153846 32 1 0 4.023438 11.663148 6.084838 33 1 0 0.893210 12.446778 3.461061 34 1 0 0.929646 7.964828 5.312214 35 1 0 -2.230460 8.930735 4.100238 36 1 0 -2.757207 7.047109 8.924788 37 1 0 -1.035125 6.833945 10.464192 38 1 0 0.639125 5.847518 11.975934 39 1 0 3.206689 5.052749 8.621736 40 1 0 1.507161 6.021398 7.099353 41 1 0 1.952080 8.720873 2.409432 42 1 0 0.451546 11.000550 -0.898796 43 1 0 -1.595071 11.582285 0.468083 44 1 0 -0.943575 11.021631 4.876651 45 1 0 -0.245697 10.014924 6.164405 46 1 0 -0.463047 6.479607 3.614135 47 1 0 -2.240710 6.459170 3.582226 48 1 0 -1.339695 7.393804 2.372569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.853912 0.000000 3 F 8.712104 5.418305 0.000000 4 O 4.640071 4.231477 4.788045 0.000000 5 N 5.422335 3.872707 5.513943 2.816291 0.000000 6 N 5.905475 5.172373 6.134001 3.069242 1.347900 7 N 7.609638 5.318004 5.416724 4.405402 2.188039 8 N 2.556038 5.204375 7.419388 2.752941 4.292624 9 N 9.347822 12.599220 13.151926 8.982296 10.002561 10 C 7.187904 5.831650 6.030418 4.002871 2.075720 11 C 6.578967 4.011966 5.048356 3.728466 1.347487 12 C 4.065188 3.002969 5.791592 2.416781 1.438227 13 C 4.020187 2.875661 4.873649 1.398422 2.470447 14 C 2.842577 2.982249 5.883345 2.431913 3.824649 15 C 3.717742 3.823535 5.631932 2.917387 5.013507 16 C 1.737860 4.178723 7.166367 2.929989 4.226402 17 C 1.715500 6.259929 9.528077 4.974382 5.858944 18 C 2.543433 6.275084 8.784721 4.064963 5.246737 19 C 8.189128 11.483788 12.251539 7.948522 9.005460 20 C 3.982262 7.550985 9.482181 4.733061 5.924835 21 C 4.702979 8.629575 10.827406 6.057036 6.916445 22 C 6.076107 9.851888 11.622148 6.937445 7.809663 23 C 6.764172 10.126758 11.212298 6.736003 7.843461 24 C 6.290469 9.226894 9.916653 5.572650 6.979225 25 C 4.974745 7.912220 8.981737 4.438107 5.969627 26 C 5.242346 2.373715 3.619843 2.350514 2.970844 27 C 6.414803 3.624093 2.345208 2.641380 3.587951 28 C 7.582276 4.080028 1.338285 4.026794 4.598692 29 C 7.812853 3.616324 2.347344 4.935967 5.077526 30 C 6.886404 2.344210 3.605283 4.786669 4.658361 31 C 5.563220 1.354913 4.063633 3.675167 3.642983 32 H 7.974785 6.906921 6.678885 4.731415 3.117562 33 H 6.763627 3.402331 4.788975 4.198162 2.137389 34 H 4.147490 4.772904 5.740651 0.973480 3.148353 35 H 2.843306 2.253663 6.211478 3.353070 4.114509 36 H 2.453140 7.169570 10.607276 6.037839 6.784260 37 H 4.428936 8.632944 11.349023 6.563779 7.179634 38 H 6.777917 10.710568 12.665752 7.961771 8.661333 39 H 7.115538 9.674544 9.762377 5.755780 7.300909 40 H 4.910321 7.299612 7.979638 3.577874 5.470378 41 H 6.563626 4.510474 2.592960 2.242144 3.692381 42 H 8.848148 4.506195 2.587110 5.979365 6.042661 43 H 7.315992 2.553460 4.506714 5.754473 5.394581 44 H 4.117214 2.297314 6.107883 3.354259 2.075190 45 H 3.490102 3.833128 6.738620 2.721857 2.038826 46 H 4.206720 4.656799 5.523747 2.558594 5.106826 47 H 3.478534 4.407498 6.608418 3.904428 5.928250 48 H 4.613943 3.510300 4.905432 3.308551 5.220346 6 7 8 9 10 6 N 0.000000 7 N 2.263814 0.000000 8 N 4.351772 6.327767 0.000000 9 N 8.984456 11.043941 7.622096 0.000000 10 C 1.320463 1.357667 5.634804 9.724084 0.000000 11 C 2.205658 1.317369 5.572474 11.154440 2.082743 12 C 2.417976 3.591722 3.297405 9.914374 3.455461 13 C 3.278146 4.348381 2.934296 9.950597 4.244882 14 C 4.589054 5.843244 2.472385 10.034334 5.687425 15 C 5.693401 6.838772 3.176183 10.364159 6.705967 16 C 4.671575 6.374879 1.301987 8.882111 5.932741 17 C 5.956590 7.975604 2.304614 7.760463 7.275161 18 C 5.136221 7.262633 1.376231 6.858841 6.438484 19 C 8.052581 10.176069 6.477365 1.161676 8.881287 20 C 5.482594 7.720427 2.456444 5.391259 6.697882 21 C 6.390645 8.650243 3.726034 4.830129 7.565319 22 C 7.094091 9.345218 4.868582 3.507991 8.153637 23 C 7.003818 9.200724 5.079946 2.591349 7.958589 24 C 6.177655 8.324245 4.238819 3.511970 7.128945 25 C 5.363039 7.543683 2.858591 4.834169 6.456222 26 C 3.998685 4.271199 4.401518 11.294819 4.593036 27 C 4.351513 4.307192 5.179339 11.485545 4.671145 28 C 5.430502 4.862276 6.531489 12.804937 5.508300 29 C 6.125240 5.352087 7.191927 13.877891 6.200549 30 C 5.879184 5.316882 6.658187 13.729283 6.139559 31 C 4.883927 4.797546 5.324107 12.501361 5.386090 32 H 2.098469 2.148851 6.255515 9.398741 1.081353 33 H 3.233858 2.147044 6.065486 12.109199 3.144035 34 H 3.147467 4.887807 1.938355 8.114379 4.253804 35 H 5.085279 6.107094 3.317528 10.930416 6.128284 36 H 6.824787 8.871702 3.346902 7.714822 8.131156 37 H 6.774709 8.996119 4.067318 5.634820 7.980269 38 H 7.928131 10.162895 5.829425 3.484916 8.957695 39 H 6.430894 8.449096 4.879494 3.492847 7.249691 40 H 4.954723 7.017412 2.505531 5.651713 6.018580 41 H 4.128730 4.346729 4.934127 10.690487 4.448736 42 H 7.067635 6.066816 8.268328 14.883046 7.017449 43 H 6.677573 6.011366 7.410886 14.630270 6.920151 44 H 3.250845 3.974222 4.008052 10.838320 4.117201 45 H 2.493986 4.186036 2.676821 9.070444 3.731831 46 H 5.558653 6.827031 2.988072 9.634486 6.549024 47 H 6.598372 7.843290 3.485174 10.561914 7.676946 48 H 6.040751 6.840174 4.177655 11.318750 6.905690 11 12 13 14 15 11 C 0.000000 12 C 2.521327 0.000000 13 C 3.323143 1.548868 0.000000 14 C 4.747718 2.540715 1.560686 0.000000 15 C 5.813486 3.905329 2.547743 1.531073 0.000000 16 C 5.401616 2.936543 2.503189 1.500054 2.477599 17 C 7.154966 4.724325 4.786575 3.908238 4.679894 18 C 6.579473 4.298155 4.230409 3.662953 4.354214 19 C 10.197994 8.838578 8.867703 8.904124 9.264258 20 C 7.259829 5.255649 5.232602 4.922110 5.484561 21 C 8.251126 6.295040 6.476264 6.134503 6.776940 22 C 9.109462 7.364919 7.537068 7.329808 7.889812 23 C 9.089692 7.551646 7.569000 7.527362 7.935615 24 C 8.194593 6.707526 6.535997 6.579965 6.869490 25 C 7.235491 5.516639 5.284186 5.219549 5.560600 26 C 3.203029 2.500572 1.520496 2.530639 3.006027 27 C 3.562686 3.557423 2.528841 3.624743 3.682560 28 C 4.209957 4.693244 3.802745 4.773339 4.691481 29 C 4.539693 5.049655 4.342583 5.121248 5.136254 30 C 4.255226 4.367469 3.841049 4.414500 4.674696 31 C 3.594172 3.091019 2.555245 3.112767 3.639015 32 H 3.126346 4.441119 5.173175 6.592042 7.553134 33 H 1.081628 2.859969 3.511432 4.808176 5.819835 34 H 4.272708 2.618614 1.923008 2.518468 3.096577 35 H 4.889287 2.755312 2.169711 1.094266 2.158639 36 H 8.080065 5.683831 5.846841 4.946097 5.681598 37 H 8.511959 6.454565 6.770736 6.301340 7.056681 38 H 9.952235 8.228310 8.500805 8.263550 8.872072 39 H 8.429190 7.165371 6.877523 7.056031 7.209910 40 H 6.677383 5.030324 4.563259 4.589101 4.780719 41 H 3.839224 3.794088 2.719448 3.869044 3.827837 42 H 5.366962 6.095660 5.426213 6.174017 6.106278 43 H 4.926014 5.047828 4.688465 5.085417 5.389448 44 H 2.747760 1.092033 2.183186 2.807517 4.223637 45 H 3.311978 1.091990 2.178302 2.743256 4.169890 46 H 5.958493 4.182590 2.753284 2.160294 1.092180 47 H 6.781714 4.706308 3.503464 2.172458 1.093218 48 H 5.788666 4.235140 2.814907 2.169862 1.092917 16 17 18 19 20 16 C 0.000000 17 C 2.430195 0.000000 18 C 2.225242 1.371210 0.000000 19 C 7.729696 6.612740 5.697186 0.000000 20 C 3.589497 2.535715 1.467742 4.229595 0.000000 21 C 4.716889 3.033137 2.501668 3.717445 1.401123 22 C 5.970635 4.409548 3.771664 2.451896 2.422132 23 C 6.316651 5.207946 4.267533 1.429676 2.799923 24 C 5.529413 4.940013 3.758289 2.453540 2.421700 25 C 4.146412 3.759109 2.481014 3.719725 1.400531 26 C 3.846241 6.215444 5.722778 10.240605 6.722336 27 C 4.868996 7.225345 6.541629 10.496645 7.351846 28 C 6.124168 8.517931 7.896376 11.836779 8.735099 29 C 6.562940 8.960322 8.526724 12.870109 9.515795 30 C 5.847468 8.173506 7.921833 12.670713 9.045197 31 C 4.499831 6.806196 6.561457 11.421895 7.708226 32 H 6.718896 7.874998 6.948904 8.652214 6.992483 33 H 5.674331 7.571665 7.130174 11.123276 7.962227 34 H 2.473439 4.204333 3.176360 7.054600 3.762555 35 H 2.120352 4.259529 4.326028 9.786843 5.691498 36 H 3.489991 1.080421 2.212117 6.607213 2.936979 37 H 4.824912 2.747681 2.728168 4.584066 2.160445 38 H 6.861933 5.077338 4.648336 2.669660 3.406850 39 H 6.171201 5.879225 4.628630 2.673128 3.406038 40 H 3.759910 4.023181 2.676525 4.596590 2.148450 41 H 4.894816 7.135351 6.276041 9.744766 6.900225 42 H 7.629607 10.029614 9.606368 13.891202 10.589667 43 H 6.485568 8.722186 8.613253 13.553768 9.811031 44 H 3.343219 5.064042 4.914476 9.747092 6.014141 45 H 2.533768 3.860386 3.435737 7.980295 4.351240 46 H 2.755259 4.799831 4.191514 8.571596 5.087560 47 H 2.695531 4.505574 4.417978 9.453557 5.604649 48 H 3.431181 5.712533 5.406203 10.235066 6.526728 21 22 23 24 25 21 C 0.000000 22 C 1.384445 0.000000 23 C 2.410914 1.401253 0.000000 24 C 2.785872 2.423246 1.400229 0.000000 25 C 2.412599 2.787057 2.411582 1.385444 0.000000 26 C 7.987932 9.024576 8.981703 7.876892 6.671007 27 C 8.675389 9.578632 9.336808 8.119829 7.040350 28 C 10.059067 10.963470 10.700741 9.465249 8.409682 29 C 10.800907 11.805253 11.671433 10.493006 9.356113 30 C 10.264504 11.368496 11.397505 10.313681 9.088329 31 C 8.905018 10.032616 10.120248 9.085736 7.828347 32 H 7.766934 8.181862 7.876591 7.101620 6.628237 33 H 8.983670 9.928091 9.964726 9.050447 8.009593 34 H 5.091111 5.971590 5.806221 4.681748 3.499310 35 H 6.792615 8.059639 8.387124 7.527004 6.153816 36 H 2.934948 4.254815 5.274586 5.281708 4.284284 37 H 1.085497 2.134310 3.389970 3.871047 3.400484 38 H 2.148644 1.084842 2.155190 3.404596 3.871842 39 H 3.870719 3.404964 2.154526 1.084868 2.148768 40 H 3.393208 3.871488 3.396679 2.145741 1.084466 41 H 8.242686 9.030856 8.655962 7.385620 6.407925 42 H 11.880355 12.873777 12.712426 11.514896 10.399876 43 H 10.981584 12.137932 12.252111 11.216355 9.958627 44 H 6.969716 8.118963 8.431771 7.659926 6.432858 45 H 5.291966 6.381898 6.673702 5.952878 4.769897 46 H 6.445380 7.429620 7.305901 6.144852 4.915968 47 H 6.807064 7.960610 8.110232 7.137746 5.826286 48 H 7.834141 8.933289 8.929354 7.811741 6.531632 26 27 28 29 30 26 C 0.000000 27 C 1.394004 0.000000 28 C 2.407219 1.386299 0.000000 29 C 2.822419 2.428131 1.386525 0.000000 30 C 2.441623 2.787232 2.384981 1.390798 0.000000 31 C 1.394748 2.381179 2.725365 2.394040 1.384313 32 H 5.568934 5.510859 6.319253 7.101138 7.145125 33 H 3.008055 3.453821 3.832377 3.849484 3.441540 34 H 3.195551 3.611119 4.996867 5.876088 5.632611 35 H 2.747512 4.029433 4.983327 5.030808 4.074142 36 H 7.269476 8.300847 9.588160 9.999447 9.167632 37 H 8.288658 9.116151 10.483828 11.109764 10.448942 38 H 10.001634 10.600088 11.985189 12.796179 12.313513 39 H 8.102877 8.160824 9.454835 10.577398 10.540105 40 H 5.853478 6.108054 7.458062 8.455542 8.279634 41 H 2.144838 1.082715 2.149743 3.405343 3.869855 42 H 3.906173 3.402638 2.145063 1.084031 2.165877 43 H 3.408020 3.871004 3.383814 2.166660 1.084386 44 H 2.722393 3.961498 4.892818 4.943504 4.014398 45 H 3.452032 4.468387 5.688694 6.109131 5.410924 46 H 3.327289 3.676171 4.779570 5.489650 5.263664 47 H 4.015513 4.743793 5.673725 6.002604 5.446261 48 H 2.675079 3.200983 3.959809 4.285555 3.904354 31 32 33 34 35 31 C 0.000000 32 H 6.428340 0.000000 33 H 2.988217 4.158920 0.000000 34 H 4.431079 4.883243 4.849327 0.000000 35 H 2.802742 7.107458 4.746412 3.519677 0.000000 36 H 7.803313 8.680454 8.504957 5.242689 5.205938 37 H 9.068904 8.251606 9.179664 5.628686 6.806267 38 H 10.963773 8.943161 10.775800 6.998041 8.931256 39 H 9.387629 7.127433 9.308944 4.961660 8.065068 40 H 7.076236 6.260211 7.409428 2.702649 5.606134 41 H 3.368215 5.143551 4.013664 3.169088 4.516249 42 H 3.389215 7.872013 4.614650 6.929706 6.038844 43 H 2.133397 7.944943 3.987080 6.551777 4.541694 44 H 2.779634 5.151939 2.721896 3.611470 2.575022 45 H 4.091336 4.576951 3.810393 2.512082 3.061950 46 H 4.267048 7.287113 6.121274 2.651216 3.060731 47 H 4.451606 8.519624 6.759259 3.912930 2.525286 48 H 3.105529 7.795603 5.630562 3.757324 2.477995 36 37 38 39 40 36 H 0.000000 37 H 2.319649 0.000000 38 H 4.720549 2.462014 0.000000 39 H 6.295822 4.955834 4.298219 0.000000 40 H 4.750698 4.294833 4.956285 2.478776 0.000000 41 H 8.211501 8.795628 10.074621 7.322699 5.429594 42 H 11.064745 12.193781 13.868943 11.558879 9.480331 43 H 9.666139 11.080725 13.050280 11.496687 9.193533 44 H 5.955964 6.983246 8.926153 8.177892 5.995736 45 H 4.768157 5.406477 7.205834 6.525383 4.460369 46 H 5.812768 6.883031 8.457777 6.370161 4.029692 47 H 5.399575 6.996810 8.895049 7.553068 5.158329 48 H 6.712758 8.116685 9.926296 8.074791 5.685998 41 42 43 44 45 41 H 0.000000 42 H 4.288694 0.000000 43 H 4.953664 2.528916 0.000000 44 H 4.445838 5.941598 4.491575 0.000000 45 H 4.539231 7.165641 6.060158 1.777303 0.000000 46 H 3.508194 6.453058 6.100528 4.738654 4.364583 47 H 4.906142 6.924733 6.030011 4.916721 4.826087 48 H 3.549402 5.188351 4.608216 4.425885 4.737628 46 47 48 46 H 0.000000 47 H 1.778067 0.000000 48 H 1.773628 1.774440 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2346550 0.0738157 0.0659648 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.3467710569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3136.3092084581 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.058330 -0.008636 0.010706 Rot= 0.999999 0.000373 0.000782 -0.001345 Ang= 0.18 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76743616 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000525714 -0.000467350 -0.000260001 2 9 -0.000238423 0.000250046 -0.000281077 3 9 -0.000158490 0.000040221 0.000026415 4 8 0.000653988 0.000351050 -0.001749145 5 7 0.000080012 0.000292824 0.001328498 6 7 -0.000297801 0.000612419 -0.000004468 7 7 0.000385275 0.000186754 -0.000025135 8 7 -0.000734588 -0.000957441 0.000619248 9 7 -0.000003507 -0.000002624 0.000000629 10 6 0.000294111 -0.000122589 -0.000330683 11 6 0.000466872 0.000102220 0.000065134 12 6 0.000176967 0.000618563 -0.000322148 13 6 -0.000141261 -0.000428482 0.000316763 14 6 0.000131779 -0.000932885 -0.000193858 15 6 -0.000386114 -0.000299919 -0.000244188 16 6 -0.001110954 0.000978197 -0.000040759 17 6 0.000211056 0.000251955 0.000291248 18 6 -0.000245949 -0.000417885 0.000620500 19 6 0.000014949 -0.000013075 0.000015534 20 6 0.000003230 0.000053406 0.000060503 21 6 -0.000017619 -0.000044756 -0.000038939 22 6 0.000063846 -0.000006625 0.000026649 23 6 -0.000060388 0.000041500 -0.000043869 24 6 0.000063948 -0.000021933 0.000002659 25 6 0.000089219 -0.000005539 -0.000009053 26 6 0.000151306 -0.000494486 -0.000350102 27 6 -0.000192795 -0.000147881 0.000149394 28 6 0.000114681 0.000041787 -0.000088295 29 6 0.000051132 0.000070798 0.000062789 30 6 -0.000037971 0.000135548 -0.000052547 31 6 -0.000149703 -0.000313366 -0.000176175 32 1 -0.000010740 0.000072676 -0.000015350 33 1 0.000026383 0.000140915 0.000266261 34 1 -0.000486110 0.000552967 0.000586698 35 1 0.000316888 -0.000231019 0.000129729 36 1 0.000083794 -0.000049836 0.000030347 37 1 -0.000019760 -0.000026507 -0.000030623 38 1 0.000017701 -0.000012129 -0.000008484 39 1 -0.000004660 0.000012284 0.000020912 40 1 0.000040928 -0.000118166 0.000111283 41 1 -0.000003650 0.000017113 0.000061589 42 1 0.000035183 -0.000010232 0.000001840 43 1 -0.000012191 0.000002432 -0.000031008 44 1 0.000001733 0.000015792 0.000150000 45 1 0.000289874 0.000184203 -0.000409708 46 1 -0.000050598 0.000094155 -0.000082301 47 1 -0.000002304 -0.000038862 -0.000125738 48 1 0.000075009 0.000043763 -0.000030969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749145 RMS 0.000338587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185960 RMS 0.000444892 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in 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= -6.96D-05 DEPred=-2.60D-04 R= 2.67D-01 Trust test= 2.67D-01 RLast= 1.82D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00228 0.00265 0.00333 0.00453 0.00763 Eigenvalues --- 0.01150 0.01175 0.01332 0.01444 0.01627 Eigenvalues --- 0.01694 0.01694 0.01721 0.01748 0.01802 Eigenvalues --- 0.02009 0.02079 0.02081 0.02141 0.02149 Eigenvalues --- 0.02161 0.02183 0.02184 0.02187 0.02208 Eigenvalues --- 0.02213 0.02214 0.02219 0.02237 0.02242 Eigenvalues --- 0.02253 0.02264 0.02268 0.02269 0.02360 Eigenvalues --- 0.02473 0.02526 0.02559 0.04289 0.04604 Eigenvalues --- 0.04669 0.05055 0.05396 0.05586 0.05669 Eigenvalues --- 0.05804 0.06171 0.07212 0.09427 0.12752 Eigenvalues --- 0.15748 0.15996 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16036 0.16283 Eigenvalues --- 0.17112 0.17317 0.17781 0.22000 0.22374 Eigenvalues --- 0.22637 0.22969 0.23153 0.23489 0.23703 Eigenvalues --- 0.23979 0.24059 0.24562 0.24765 0.24947 Eigenvalues --- 0.24988 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25721 0.26973 0.29059 0.29762 Eigenvalues --- 0.30497 0.31000 0.33383 0.33820 0.34420 Eigenvalues --- 0.34433 0.34490 0.34561 0.34570 0.34996 Eigenvalues --- 0.35336 0.35417 0.35421 0.35454 0.35496 Eigenvalues --- 0.35500 0.35649 0.35825 0.35832 0.35955 Eigenvalues --- 0.35966 0.40624 0.41007 0.41746 0.42439 Eigenvalues --- 0.42860 0.43324 0.45484 0.45515 0.46012 Eigenvalues --- 0.46740 0.46786 0.47010 0.47232 0.47618 Eigenvalues --- 0.47799 0.48125 0.48195 0.49343 0.52186 Eigenvalues --- 0.52709 0.53985 0.54477 0.57591 0.58633 Eigenvalues --- 0.61932 0.63944 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-2.46330362D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.52807 0.47193 Iteration 1 RMS(Cart)= 0.04215336 RMS(Int)= 0.00026185 Iteration 2 RMS(Cart)= 0.00062094 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28408 -0.00028 0.00034 -0.00092 -0.00059 3.28349 R2 3.24182 0.00027 -0.00081 0.00145 0.00064 3.24247 R3 2.56041 0.00011 0.00004 0.00006 0.00010 2.56052 R4 2.52899 -0.00015 0.00002 -0.00017 -0.00015 2.52884 R5 2.64264 -0.00059 -0.00013 -0.00054 -0.00067 2.64196 R6 1.83961 0.00036 0.00004 0.00033 0.00037 1.83998 R7 2.54716 -0.00010 0.00001 -0.00010 -0.00010 2.54706 R8 2.54638 0.00053 0.00031 0.00015 0.00045 2.54683 R9 2.71786 0.00145 0.00206 -0.00070 0.00137 2.71922 R10 2.49531 0.00026 -0.00015 0.00043 0.00028 2.49560 R11 2.56562 -0.00025 -0.00068 0.00063 -0.00004 2.56558 R12 2.48947 0.00025 -0.00012 0.00039 0.00027 2.48974 R13 2.46040 0.00088 0.00049 0.00013 0.00062 2.46101 R14 2.60070 0.00058 0.00070 -0.00025 0.00044 2.60114 R15 2.19525 -0.00000 0.00005 -0.00007 -0.00002 2.19523 R16 2.04346 -0.00001 -0.00000 -0.00002 -0.00002 2.04344 R17 2.04398 -0.00016 -0.00018 -0.00002 -0.00019 2.04379 R18 2.92694 0.00204 0.00361 -0.00063 0.00298 2.92991 R19 2.06364 -0.00003 0.00013 -0.00022 -0.00009 2.06356 R20 2.06356 -0.00048 -0.00004 -0.00073 -0.00077 2.06280 R21 2.94927 0.00210 0.00361 -0.00035 0.00326 2.95252 R22 2.87332 0.00047 0.00258 -0.00257 0.00001 2.87333 R23 2.89331 0.00045 0.00147 -0.00111 0.00037 2.89368 R24 2.83469 0.00163 0.00244 -0.00040 0.00204 2.83674 R25 2.06786 -0.00041 0.00004 -0.00073 -0.00069 2.06718 R26 2.06392 -0.00011 -0.00005 -0.00011 -0.00016 2.06376 R27 2.06588 0.00001 0.00008 -0.00010 -0.00002 2.06586 R28 2.06531 0.00004 -0.00009 0.00019 0.00010 2.06541 R29 2.59121 -0.00039 -0.00027 -0.00011 -0.00038 2.59083 R30 2.04170 -0.00001 -0.00009 0.00010 0.00002 2.04172 R31 2.77363 0.00025 0.00107 -0.00104 0.00003 2.77366 R32 2.70170 0.00002 0.00018 -0.00021 -0.00003 2.70167 R33 2.64774 -0.00002 0.00006 -0.00010 -0.00004 2.64770 R34 2.64662 0.00019 0.00002 0.00022 0.00024 2.64686 R35 2.61622 0.00005 0.00006 -0.00003 0.00003 2.61625 R36 2.05129 -0.00001 0.00002 -0.00003 -0.00001 2.05128 R37 2.64798 -0.00007 -0.00014 0.00009 -0.00005 2.64794 R38 2.05005 -0.00001 -0.00004 0.00003 -0.00001 2.05005 R39 2.64605 -0.00006 -0.00011 0.00007 -0.00004 2.64601 R40 2.61811 0.00003 0.00013 -0.00014 -0.00001 2.61810 R41 2.05010 -0.00002 -0.00003 0.00001 -0.00002 2.05009 R42 2.04934 -0.00011 -0.00016 0.00005 -0.00012 2.04923 R43 2.63429 -0.00018 0.00058 -0.00099 -0.00041 2.63388 R44 2.63569 0.00063 0.00081 -0.00029 0.00052 2.63621 R45 2.61973 0.00006 0.00018 -0.00018 -0.00001 2.61972 R46 2.04603 0.00001 0.00014 -0.00017 -0.00003 2.04601 R47 2.62015 -0.00011 -0.00023 0.00015 -0.00007 2.62008 R48 2.62823 -0.00007 -0.00017 0.00015 -0.00002 2.62820 R49 2.04852 -0.00000 0.00009 -0.00012 -0.00003 2.04849 R50 2.61597 0.00011 0.00031 -0.00025 0.00005 2.61602 R51 2.04919 0.00002 0.00012 -0.00013 -0.00001 2.04919 A1 1.56119 0.00077 0.00088 0.00048 0.00134 1.56254 A2 1.86699 -0.00134 -0.00048 -0.00407 -0.00455 1.86244 A3 1.91692 -0.00065 -0.00145 0.00052 -0.00091 1.91601 A4 2.10117 0.00008 -0.00039 0.00064 0.00029 2.10146 A5 2.26269 0.00057 0.00245 -0.00206 0.00044 2.26314 A6 1.78255 0.00045 0.00077 -0.00004 0.00072 1.78327 A7 1.78463 -0.00021 -0.00059 0.00024 -0.00035 1.78428 A8 1.96081 0.00080 0.00047 0.00144 0.00190 1.96271 A9 2.01412 -0.00000 0.00014 -0.00029 -0.00015 2.01397 A10 2.11995 0.00006 0.00001 0.00024 0.00025 2.12020 A11 2.14911 -0.00006 -0.00016 0.00004 -0.00012 2.14899 A12 1.92648 0.00042 0.00115 -0.00041 0.00073 1.92721 A13 2.14479 -0.00018 0.00051 -0.00114 -0.00061 2.14417 A14 2.21190 -0.00024 -0.00166 0.00153 -0.00012 2.21179 A15 1.94671 0.00219 0.00901 -0.00595 0.00307 1.94978 A16 1.91007 -0.00050 -0.00067 0.00215 0.00150 1.91157 A17 1.86003 -0.00101 -0.00412 0.00069 -0.00344 1.85659 A18 1.92546 -0.00044 -0.00034 0.00131 0.00099 1.92645 A19 1.91880 -0.00056 -0.00258 0.00065 -0.00194 1.91685 A20 1.90124 0.00029 -0.00168 0.00127 -0.00039 1.90085 A21 1.92100 -0.00050 0.00073 -0.00191 -0.00119 1.91981 A22 1.92718 0.00043 -0.00080 0.00289 0.00208 1.92926 A23 1.87097 -0.00024 -0.00177 -0.00136 -0.00313 1.86784 A24 1.91260 0.00069 -0.00044 0.00490 0.00446 1.91706 A25 1.90432 0.00045 0.00331 -0.00283 0.00048 1.90480 A26 1.92733 -0.00085 -0.00100 -0.00193 -0.00293 1.92440 A27 1.93696 -0.00053 0.00242 -0.00279 -0.00037 1.93659 A28 1.91501 0.00205 0.00661 0.00156 0.00817 1.92318 A29 1.89081 -0.00066 -0.00278 -0.00128 -0.00408 1.88674 A30 1.91364 -0.00075 -0.00080 0.00150 0.00074 1.91438 A31 1.91101 0.00034 -0.00263 0.00016 -0.00247 1.90854 A32 1.89581 -0.00046 -0.00304 0.00090 -0.00214 1.89367 A33 1.91540 -0.00000 0.00159 -0.00216 -0.00056 1.91484 A34 1.93111 0.00020 -0.00021 0.00117 0.00096 1.93208 A35 1.92783 -0.00010 0.00090 -0.00174 -0.00085 1.92698 A36 1.90068 -0.00002 -0.00088 0.00145 0.00057 1.90125 A37 1.89409 -0.00003 -0.00026 -0.00017 -0.00043 1.89366 A38 1.89404 -0.00004 -0.00120 0.00150 0.00030 1.89434 A39 1.98421 -0.00112 -0.00112 -0.00090 -0.00203 1.98218 A40 2.13998 -0.00030 -0.00237 0.00235 -0.00001 2.13997 A41 2.15900 0.00142 0.00338 -0.00145 0.00194 2.16093 A42 1.92820 -0.00011 -0.00015 -0.00028 -0.00044 1.92777 A43 2.11136 0.00016 -0.00055 0.00127 0.00072 2.11208 A44 2.24337 -0.00005 0.00064 -0.00105 -0.00041 2.24296 A45 1.99023 -0.00034 -0.00005 -0.00069 -0.00075 1.98948 A46 2.08467 0.00035 0.00145 -0.00114 0.00031 2.08498 A47 2.20818 -0.00001 -0.00141 0.00187 0.00046 2.20864 A48 2.11827 -0.00020 -0.00048 0.00019 -0.00029 2.11798 A49 2.08992 0.00032 0.00113 -0.00080 0.00033 2.09026 A50 2.07499 -0.00012 -0.00065 0.00061 -0.00004 2.07495 A51 2.10847 0.00006 0.00039 -0.00036 0.00002 2.10850 A52 2.09635 -0.00006 -0.00021 0.00011 -0.00010 2.09625 A53 2.07813 -0.00000 -0.00017 0.00025 0.00008 2.07821 A54 2.09212 0.00002 0.00017 -0.00021 -0.00005 2.09207 A55 2.10256 0.00001 0.00004 0.00002 0.00006 2.10262 A56 2.08845 -0.00003 -0.00020 0.00019 -0.00001 2.08844 A57 2.09468 -0.00001 0.00020 -0.00028 -0.00008 2.09460 A58 2.09825 -0.00000 0.00022 -0.00028 -0.00006 2.09819 A59 2.09025 0.00002 -0.00042 0.00056 0.00015 2.09039 A60 2.09311 -0.00000 0.00024 -0.00034 -0.00010 2.09302 A61 2.08883 -0.00001 -0.00028 0.00032 0.00005 2.08888 A62 2.10124 0.00002 0.00003 0.00002 0.00005 2.10129 A63 2.10734 0.00004 0.00028 -0.00025 0.00002 2.10736 A64 2.07905 0.00009 -0.00001 0.00032 0.00031 2.07936 A65 2.09679 -0.00012 -0.00027 -0.00007 -0.00034 2.09645 A66 2.09993 -0.00075 -0.00096 -0.00044 -0.00139 2.09855 A67 2.13611 0.00092 0.00222 -0.00092 0.00131 2.13742 A68 2.04668 -0.00017 -0.00114 0.00119 0.00006 2.04674 A69 2.09354 0.00012 0.00076 -0.00074 0.00002 2.09356 A70 2.08505 -0.00012 -0.00066 0.00055 -0.00011 2.08493 A71 2.10455 -0.00001 -0.00009 0.00016 0.00007 2.10463 A72 2.07333 0.00004 0.00008 0.00003 0.00011 2.07344 A73 2.07613 -0.00010 -0.00007 -0.00009 -0.00016 2.07597 A74 2.13372 0.00006 -0.00001 0.00006 0.00006 2.13378 A75 2.06559 0.00002 -0.00024 0.00029 0.00005 2.06563 A76 2.09466 -0.00004 0.00044 -0.00070 -0.00026 2.09440 A77 2.12294 0.00003 -0.00020 0.00041 0.00021 2.12315 A78 2.08110 0.00002 0.00036 -0.00039 -0.00003 2.08107 A79 2.12376 -0.00003 -0.00064 0.00074 0.00010 2.12385 A80 2.07833 0.00001 0.00028 -0.00035 -0.00007 2.07826 A81 2.08332 0.00058 0.00063 0.00042 0.00105 2.08438 A82 2.05409 -0.00052 -0.00089 -0.00003 -0.00092 2.05317 A83 2.14575 -0.00006 0.00027 -0.00041 -0.00015 2.14560 A84 3.13965 -0.00000 0.00000 -0.00012 -0.00012 3.13953 A85 3.14453 0.00001 0.00003 0.00020 0.00023 3.14475 D1 -0.00506 0.00027 0.00206 0.00766 0.00971 0.00465 D2 3.13688 -0.00018 -0.00870 0.00284 -0.00589 3.13099 D3 0.01192 -0.00024 -0.00213 -0.00582 -0.00796 0.00396 D4 -3.10742 -0.00005 0.00003 -0.00309 -0.00305 -3.11048 D5 1.18157 -0.00004 -0.00009 -0.00650 -0.00660 1.17497 D6 -0.93227 -0.00085 0.00050 -0.01326 -0.01277 -0.94504 D7 -3.03255 0.00007 0.00324 -0.01175 -0.00850 -3.04105 D8 0.01021 -0.00022 -0.00236 -0.00216 -0.00453 0.00568 D9 3.08426 -0.00015 0.00791 -0.01481 -0.00687 3.07740 D10 -0.01162 0.00017 0.00204 0.00144 0.00348 -0.00814 D11 3.12604 0.00021 0.00645 -0.00388 0.00257 3.12860 D12 -3.07754 0.00012 -0.00936 0.01546 0.00611 -3.07143 D13 0.06012 0.00016 -0.00495 0.01014 0.00520 0.06532 D14 -1.59755 0.00022 -0.00010 0.00360 0.00350 -1.59405 D15 2.55010 -0.00034 -0.00531 0.00444 -0.00086 2.54924 D16 0.49679 0.00014 -0.00073 0.00143 0.00072 0.49752 D17 1.46151 0.00025 0.01231 -0.01171 0.00059 1.46209 D18 -0.67404 -0.00031 0.00711 -0.01087 -0.00378 -0.67781 D19 -2.72734 0.00017 0.01169 -0.01388 -0.00219 -2.72953 D20 -0.00593 0.00021 0.00202 0.00229 0.00432 -0.00161 D21 3.13160 0.00001 0.00029 -0.00011 0.00018 3.13178 D22 -0.00070 -0.00011 -0.00087 -0.00148 -0.00235 -0.00305 D23 -3.13815 0.00009 0.00089 0.00097 0.00186 -3.13629 D24 0.00730 -0.00004 -0.00072 -0.00003 -0.00075 0.00655 D25 -3.13018 -0.00007 -0.00533 0.00555 0.00021 -3.12997 D26 -0.00336 -0.00021 -0.00137 -0.00725 -0.00862 -0.01198 D27 3.13788 0.00024 0.00960 -0.00238 0.00719 -3.13811 D28 0.01301 0.00002 -0.00033 0.00264 0.00230 0.01531 D29 3.14039 0.00006 -0.00155 0.00548 0.00393 -3.13887 D30 0.92323 -0.00073 -0.02394 -0.00317 -0.02711 0.89613 D31 3.04579 -0.00008 -0.02476 0.00237 -0.02238 3.02341 D32 -1.12522 -0.00041 -0.02418 0.00126 -0.02291 -1.14813 D33 3.04990 -0.00018 -0.01881 -0.00358 -0.02240 3.02751 D34 -1.11073 0.00047 -0.01963 0.00196 -0.01767 -1.12840 D35 1.00145 0.00014 -0.01905 0.00085 -0.01821 0.98325 D36 -1.13612 -0.00047 -0.02274 -0.00075 -0.02349 -1.15961 D37 0.98643 0.00019 -0.02356 0.00479 -0.01877 0.96767 D38 3.09861 -0.00015 -0.02298 0.00368 -0.01930 3.07931 D39 -1.00991 -0.00004 -0.01045 -0.01492 -0.02536 -1.03527 D40 1.10766 0.00005 -0.00535 -0.01383 -0.01919 1.08847 D41 -3.10844 0.00028 -0.00691 -0.01261 -0.01952 -3.12795 D42 -3.12875 -0.00013 -0.01056 -0.01761 -0.02816 3.12628 D43 -1.01118 -0.00005 -0.00546 -0.01651 -0.02198 -1.03316 D44 1.05591 0.00018 -0.00701 -0.01530 -0.02232 1.03360 D45 1.05623 -0.00060 -0.01375 -0.01601 -0.02975 1.02647 D46 -3.10939 -0.00051 -0.00866 -0.01492 -0.02358 -3.13297 D47 -1.04230 -0.00028 -0.01021 -0.01370 -0.02391 -1.06621 D48 -0.03570 0.00006 0.00379 -0.01419 -0.01041 -0.04611 D49 3.13944 0.00003 -0.00163 -0.00818 -0.00981 3.12963 D50 2.04413 -0.00044 0.00546 -0.01879 -0.01334 2.03079 D51 -1.06392 -0.00047 0.00004 -0.01278 -0.01273 -1.07665 D52 -2.13588 0.00017 0.00641 -0.01574 -0.00934 -2.14522 D53 1.03926 0.00014 0.00099 -0.00973 -0.00874 1.03052 D54 0.98936 0.00083 0.00429 0.00301 0.00730 0.99666 D55 3.08724 0.00092 0.00409 0.00417 0.00826 3.09550 D56 -1.09828 0.00093 0.00303 0.00568 0.00871 -1.08957 D57 -1.12901 -0.00089 -0.00509 0.00188 -0.00322 -1.13223 D58 0.96887 -0.00080 -0.00529 0.00304 -0.00226 0.96661 D59 3.06653 -0.00079 -0.00635 0.00454 -0.00181 3.06472 D60 3.07585 -0.00009 0.00066 -0.00022 0.00045 3.07629 D61 -1.10946 0.00000 0.00046 0.00094 0.00141 -1.10805 D62 0.98821 0.00001 -0.00060 0.00245 0.00186 0.99006 D63 2.36872 -0.00001 -0.00539 -0.00286 -0.00825 2.36047 D64 -0.77249 -0.00050 -0.01730 -0.00815 -0.02546 -0.79795 D65 -1.78293 0.00017 0.00144 -0.00435 -0.00290 -1.78584 D66 1.35904 -0.00032 -0.01047 -0.00965 -0.02011 1.33893 D67 0.30473 -0.00013 -0.00402 -0.00273 -0.00676 0.29797 D68 -2.83648 -0.00062 -0.01593 -0.00803 -0.02396 -2.86045 D69 -0.01654 0.00019 0.00187 0.00317 0.00504 -0.01149 D70 3.14045 0.00014 0.00316 0.00012 0.00328 -3.13945 D71 3.10067 -0.00001 -0.00053 0.00021 -0.00031 3.10035 D72 -0.02553 -0.00006 0.00076 -0.00283 -0.00208 -0.02760 D73 2.86470 -0.00001 -0.00061 0.00078 0.00016 2.86487 D74 -0.27674 -0.00003 -0.00237 0.00258 0.00021 -0.27654 D75 -0.29304 0.00004 -0.00198 0.00398 0.00200 -0.29103 D76 2.84870 0.00002 -0.00374 0.00578 0.00205 2.85075 D77 3.12764 0.00001 -0.00103 0.00165 0.00063 3.12827 D78 -0.03680 0.00001 -0.00080 0.00139 0.00058 -0.03622 D79 -0.01410 0.00003 0.00072 -0.00013 0.00058 -0.01351 D80 3.10465 0.00003 0.00094 -0.00040 0.00054 3.10519 D81 -3.13094 -0.00001 0.00115 -0.00182 -0.00068 -3.13162 D82 0.00524 -0.00003 0.00051 -0.00148 -0.00096 0.00428 D83 0.01079 -0.00003 -0.00057 -0.00007 -0.00064 0.01016 D84 -3.13621 -0.00005 -0.00120 0.00028 -0.00092 -3.13713 D85 0.00709 -0.00001 -0.00036 0.00018 -0.00018 0.00691 D86 3.13772 -0.00000 -0.00010 0.00005 -0.00005 3.13767 D87 -3.11188 -0.00001 -0.00058 0.00045 -0.00014 -3.11202 D88 0.01874 -0.00000 -0.00032 0.00032 -0.00000 0.01874 D89 3.14108 0.00001 0.00022 -0.00002 0.00020 3.14128 D90 0.00337 -0.00001 -0.00014 -0.00003 -0.00017 0.00320 D91 0.01036 0.00000 -0.00005 0.00012 0.00007 0.01043 D92 -3.12735 -0.00002 -0.00040 0.00010 -0.00031 -3.12766 D93 3.13886 -0.00001 -0.00007 -0.00018 -0.00026 3.13861 D94 -0.00089 -0.00000 0.00012 -0.00026 -0.00014 -0.00103 D95 -0.00662 0.00001 0.00028 -0.00016 0.00012 -0.00650 D96 3.13681 0.00001 0.00048 -0.00024 0.00024 3.13705 D97 -0.00055 0.00001 0.00007 0.00021 0.00029 -0.00026 D98 -3.13668 0.00003 0.00071 -0.00014 0.00058 -3.13610 D99 3.13919 0.00000 -0.00012 0.00029 0.00017 3.13936 D100 0.00307 0.00002 0.00052 -0.00006 0.00045 0.00352 D101 -3.11332 0.00006 -0.00426 0.00738 0.00310 -3.11022 D102 0.01780 -0.00001 -0.00301 0.00385 0.00083 0.01863 D103 -0.00360 0.00011 0.00093 0.00162 0.00256 -0.00104 D104 3.12752 0.00004 0.00218 -0.00190 0.00029 3.12781 D105 -0.02285 -0.00003 0.00293 -0.00414 -0.00121 -0.02406 D106 3.11199 -0.00010 0.00423 -0.00762 -0.00339 3.10859 D107 -3.13186 -0.00004 -0.00234 0.00173 -0.00060 -3.13246 D108 0.00297 -0.00012 -0.00104 -0.00175 -0.00278 0.00019 D109 -3.14102 -0.00003 0.00032 -0.00120 -0.00088 3.14129 D110 0.00201 -0.00003 -0.00030 -0.00038 -0.00068 0.00133 D111 0.01117 0.00004 -0.00094 0.00237 0.00143 0.01259 D112 -3.12899 0.00004 -0.00156 0.00319 0.00163 -3.12737 D113 -3.13972 -0.00005 -0.00091 -0.00003 -0.00095 -3.14066 D114 -0.00113 -0.00001 -0.00028 0.00020 -0.00009 -0.00122 D115 0.00044 -0.00005 -0.00030 -0.00085 -0.00115 -0.00071 D116 3.13903 -0.00001 0.00033 -0.00062 -0.00029 3.13874 D117 -0.00114 0.00004 0.00022 0.00076 0.00098 -0.00016 D118 3.14013 0.00004 0.00093 -0.00013 0.00080 3.14094 D119 -3.13967 0.00000 -0.00043 0.00053 0.00010 -3.13957 D120 0.00160 -0.00000 0.00029 -0.00036 -0.00007 0.00153 D121 3.13434 -0.00003 0.00175 -0.00287 -0.00112 3.13322 D122 -0.00061 0.00004 0.00046 0.00056 0.00102 0.00041 D123 -0.00694 -0.00003 0.00105 -0.00200 -0.00095 -0.00789 D124 3.14130 0.00004 -0.00023 0.00142 0.00118 -3.14070 Item Value Threshold Converged? Maximum Force 0.002186 0.000002 NO RMS Force 0.000445 0.000001 NO Maximum Displacement 0.167023 0.000006 NO RMS Displacement 0.042128 0.000004 NO Predicted change in Energy=-1.247418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.986571 7.944355 6.671399 2 9 0 -2.051294 10.763231 2.811463 3 9 0 2.402491 9.494617 -0.001356 4 8 0 1.064310 8.420606 4.461700 5 7 0 1.106885 11.154055 5.097141 6 7 0 2.081802 10.874099 5.984754 7 7 0 2.766525 12.460087 4.521660 8 7 0 -0.504917 7.369831 6.481385 9 7 0 3.784259 4.280713 11.973781 10 6 0 3.051576 11.682531 5.597462 11 6 0 1.534338 12.094684 4.231775 12 6 0 -0.129145 10.417555 5.116577 13 6 0 -0.074982 9.181281 4.182462 14 6 0 -1.366594 8.321412 4.365449 15 6 0 -1.349709 7.103381 3.437605 16 6 0 -1.490186 7.869126 5.791483 17 6 0 -2.200899 7.265772 8.037544 18 6 0 -0.878878 7.029549 7.761628 19 6 0 2.997157 4.752144 11.261257 20 6 0 0.115516 6.454701 8.675438 21 6 0 -0.111270 6.397124 10.056867 22 6 0 0.827769 5.838209 10.906897 23 6 0 2.025149 5.329635 10.386250 24 6 0 2.266712 5.393267 9.008505 25 6 0 1.318986 5.950982 8.165764 26 6 0 0.045395 9.650443 2.741171 27 6 0 1.181594 9.341934 1.995168 28 6 0 1.301715 9.804263 0.693770 29 6 0 0.321930 10.577200 0.089672 30 6 0 -0.816462 10.892623 0.823742 31 6 0 -0.933530 10.428419 2.122667 32 1 0 3.999325 11.716902 6.116972 33 1 0 0.922572 12.468228 3.421895 34 1 0 0.939731 8.046240 5.351857 35 1 0 -2.229609 8.948843 4.124286 36 1 0 -2.746364 7.056233 8.946329 37 1 0 -1.022064 6.812240 10.476890 38 1 0 0.648124 5.799745 11.976067 39 1 0 3.196061 5.002926 8.607424 40 1 0 1.500560 5.997271 7.097672 41 1 0 1.969529 8.750987 2.444810 42 1 0 0.454973 10.921511 -0.929561 43 1 0 -1.615817 11.493900 0.404954 44 1 0 -0.951025 11.076225 4.828304 45 1 0 -0.279252 10.095463 6.148702 46 1 0 -0.454606 6.507466 3.628265 47 1 0 -2.232558 6.479999 3.602158 48 1 0 -1.338611 7.421002 2.391862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.870310 0.000000 3 F 8.716132 5.418259 0.000000 4 O 4.638882 4.232986 4.781536 0.000000 5 N 5.434782 3.918056 5.516067 2.806661 0.000000 6 N 5.894344 5.211962 6.151368 3.061799 1.347848 7 N 7.623079 5.386601 5.420720 4.383896 2.188904 8 N 2.554367 5.232092 7.415771 2.765091 4.339861 9 N 9.347817 12.650091 13.133849 8.998233 10.084610 10 C 7.182376 5.886101 6.046077 3.984889 2.076398 11 C 6.604212 4.080050 5.043157 3.711151 1.347723 12 C 4.086451 3.021208 5.783963 2.416818 1.438951 13 C 4.025189 2.878891 4.872410 1.398066 2.474931 14 C 2.843221 2.974251 5.886543 2.434830 3.831101 15 C 3.720750 3.778728 5.623474 2.934508 5.019649 16 C 1.737550 4.191802 7.166040 2.932218 4.244720 17 C 1.715840 6.290193 9.528003 4.978141 5.891193 18 C 2.543195 6.310236 8.781108 4.074377 5.296631 19 C 8.189140 11.533389 12.234832 7.964138 9.085919 20 C 3.982234 7.592411 9.474074 4.745585 5.989236 21 C 4.703475 8.678851 10.820411 6.064846 6.979339 22 C 6.076553 9.903581 11.612022 6.947323 7.879683 23 C 6.764187 10.174417 11.197848 6.751119 7.920969 24 C 6.290238 9.267417 9.900358 5.593209 7.059083 25 C 4.974383 7.948904 8.968455 4.459147 6.044287 26 C 5.248833 2.374730 3.619618 2.347532 2.989683 27 C 6.418253 3.624636 2.345209 2.635599 3.593272 28 C 7.588196 4.080063 1.338203 4.020966 4.609726 29 C 7.822862 3.615929 2.347127 4.931192 5.101339 30 C 6.899040 2.343626 3.605116 4.783608 4.693564 31 C 5.574632 1.354967 4.063556 3.673385 3.679312 32 H 7.958785 6.960307 6.702415 4.713789 3.118182 33 H 6.804859 3.481884 4.769818 4.181451 2.137164 34 H 4.143359 4.773036 5.735359 0.973678 3.122713 35 H 2.840735 2.246621 6.226968 3.353026 4.116018 36 H 2.453929 7.201496 10.607426 6.041080 6.815859 37 H 4.429756 8.684954 11.345323 6.566758 7.233636 38 H 6.778633 10.766291 12.656561 7.969180 8.729188 39 H 7.115134 9.711283 9.742491 5.780305 7.383978 40 H 4.909907 7.328139 7.964992 3.607106 5.545225 41 H 6.563355 4.511161 2.593100 2.235266 3.681541 42 H 8.859022 4.505739 2.586584 5.974237 6.066317 43 H 7.331205 2.552411 4.506553 5.751992 5.435551 44 H 4.165220 2.318665 6.088774 3.353847 2.076855 45 H 3.497150 3.837084 6.736169 2.730620 2.036609 46 H 4.211432 4.618237 5.500929 2.581051 5.117289 47 H 3.483261 4.359374 6.599766 3.920983 5.935794 48 H 4.615637 3.443033 4.901348 3.325277 5.218685 6 7 8 9 10 6 N 0.000000 7 N 2.263813 0.000000 8 N 4.383794 6.360312 0.000000 9 N 9.068602 11.111798 7.622735 0.000000 10 C 1.320613 1.357644 5.659447 9.796999 0.000000 11 C 2.205103 1.317512 5.616364 11.227598 2.082542 12 C 2.418770 3.593155 3.360436 9.999841 3.456645 13 C 3.281099 4.351987 2.958250 9.980680 4.246627 14 C 4.585825 5.851129 2.474910 10.037194 5.686405 15 C 5.699259 6.841993 3.170058 10.353327 6.708570 16 C 4.671864 6.388190 1.302313 8.883541 5.933574 17 C 5.964519 8.001103 2.304086 7.760584 7.283560 18 C 5.167540 7.299116 1.376466 6.858804 6.463924 19 C 8.133738 10.241472 6.477961 1.161666 8.950519 20 C 5.535082 7.768293 2.456881 5.391194 6.739776 21 C 6.436999 8.699410 3.726283 4.830000 7.604301 22 C 7.152641 9.401027 4.868991 3.507830 8.203141 23 C 7.079368 9.262095 5.080512 2.591324 8.021554 24 C 6.262330 8.385794 4.239701 3.511922 7.197643 25 C 5.438361 7.598902 2.859525 4.834084 6.515266 26 C 4.020587 4.297533 4.415115 11.316104 4.617889 27 C 4.367460 4.314864 5.182630 11.487496 4.685270 28 C 5.454136 4.883832 6.533519 12.802785 5.534989 29 C 6.159325 5.400354 7.198950 13.887603 6.245676 30 C 5.919149 5.382317 6.672035 13.755267 6.194681 31 C 4.920018 4.855229 5.342013 12.533806 5.433973 32 H 2.098737 2.148753 6.270409 9.468125 1.081342 33 H 3.233158 2.147025 6.114888 12.180288 3.143735 34 H 3.114750 4.848551 1.954577 8.131447 4.212223 35 H 5.075058 6.119485 3.320205 10.934927 6.126517 36 H 6.830682 8.897825 3.346398 7.714792 8.138406 37 H 6.805289 9.039709 4.067236 5.634719 8.007689 38 H 7.981248 10.218413 5.829768 3.484653 9.003907 39 H 6.526151 8.513943 4.880524 3.492840 7.327883 40 H 5.035859 7.071527 2.507123 5.651398 6.080991 41 H 4.129336 4.325035 4.931978 10.680725 4.438918 42 H 7.103279 6.117704 8.273932 14.888942 7.065659 43 H 6.722404 6.089804 7.427319 14.663856 6.984431 44 H 3.252118 3.978604 4.082775 10.938910 4.120683 45 H 2.491531 4.185149 2.755117 9.179052 3.730558 46 H 5.572602 6.826971 2.981023 9.621541 6.553804 47 H 6.602922 7.848425 3.473686 10.541490 7.679169 48 H 6.044169 6.839631 4.173950 11.310101 6.907260 11 12 13 14 15 11 C 0.000000 12 C 2.522461 0.000000 13 C 3.328702 1.550444 0.000000 14 C 4.761392 2.547408 1.562408 0.000000 15 C 5.819067 3.910560 2.549002 1.531268 0.000000 16 C 5.425474 2.966888 2.512668 1.501136 2.479282 17 C 7.194043 4.770529 4.801078 3.910846 4.680847 18 C 6.628655 4.363139 4.252838 3.666170 4.350207 19 C 10.269681 8.923438 8.897451 8.906973 9.253815 20 C 7.319057 5.331938 5.259027 4.925166 5.477459 21 C 8.312755 6.369509 6.500883 6.137667 6.771053 22 C 9.176055 7.444052 7.563671 7.332944 7.882410 23 C 9.158840 7.635271 7.598205 7.530252 7.925875 24 C 8.262113 6.791959 6.566831 6.582774 6.858419 25 C 7.298474 5.598652 5.314572 5.222420 5.550265 26 C 3.226943 2.502295 1.520501 2.529489 2.986447 27 C 3.564333 3.552209 2.527657 3.626701 3.674131 28 C 4.221093 4.688785 3.801891 4.774929 4.674767 29 C 4.574899 5.049626 4.342471 5.120738 5.105923 30 C 4.311136 4.373388 3.841807 4.411061 4.634111 31 C 3.648992 3.100105 2.556406 3.107587 3.599743 32 H 3.126156 4.442224 5.174136 6.587129 7.554850 33 H 1.081526 2.860649 3.518180 4.829767 5.826242 34 H 4.242409 2.611702 1.919752 2.523461 3.129677 35 H 4.906645 2.748401 2.167908 1.093903 2.156730 36 H 8.120186 5.728467 5.860592 4.948627 5.683213 37 H 8.569765 6.521393 6.791844 6.304444 7.052918 38 H 10.019266 8.305475 8.526309 8.266764 8.865446 39 H 8.497097 7.249911 6.909317 7.058648 7.197427 40 H 6.737429 5.110732 4.595509 4.592085 4.769025 41 H 3.816142 3.784206 2.717464 3.873384 3.836351 42 H 5.401921 6.095158 5.426051 6.173796 6.075124 43 H 4.992892 5.056491 4.689557 5.080582 5.342700 44 H 2.751388 1.091987 2.185263 2.824168 4.228059 45 H 3.310680 1.091585 2.177970 2.740357 4.177138 46 H 5.961302 4.196403 2.756907 2.159991 1.092096 47 H 6.790479 4.714039 3.505540 2.173318 1.093209 48 H 5.786399 4.226844 2.810976 2.169462 1.092970 16 17 18 19 20 16 C 0.000000 17 C 2.431859 0.000000 18 C 2.227119 1.371010 0.000000 19 C 7.731123 6.612899 5.697160 0.000000 20 C 3.591110 2.535847 1.467760 4.229541 0.000000 21 C 4.718231 3.032946 2.501461 3.717369 1.401104 22 C 5.972019 4.409530 3.771559 2.451806 2.422144 23 C 6.318108 5.208121 4.267520 1.429662 2.799884 24 C 5.531130 4.940504 3.758571 2.453463 2.421822 25 C 4.148245 3.759614 2.481379 3.719616 1.400657 26 C 3.851688 6.227685 5.738323 10.261486 6.740416 27 C 4.870275 7.229247 6.545589 10.498707 7.355178 28 C 6.125859 8.523102 7.899914 11.835127 8.736913 29 C 6.567196 8.972117 8.537369 12.879923 9.526435 30 C 5.854390 8.192048 7.941126 12.696097 9.067130 31 C 4.507777 6.826004 6.584313 11.453569 7.734968 32 H 6.711636 7.870447 6.962258 8.716414 7.022854 33 H 5.708597 7.624030 7.187331 11.193635 8.025805 34 H 2.475710 4.205425 3.185592 7.071427 3.776045 35 H 2.119452 4.259946 4.328789 9.791206 5.695027 36 H 3.491681 1.080430 2.211726 6.607250 2.936934 37 H 4.825888 2.746954 2.727705 4.584033 2.160360 38 H 6.863220 5.077217 4.648188 2.669528 3.406874 39 H 6.172968 5.879830 4.629006 2.673067 3.406176 40 H 3.762251 4.024083 2.677342 4.596258 2.148705 41 H 4.893620 7.132811 6.272585 9.735322 6.894274 42 H 7.633684 10.041267 9.615783 13.897476 10.598284 43 H 6.493802 8.745045 8.636791 13.586395 9.838289 44 H 3.391739 5.136239 4.998517 9.847082 6.107080 45 H 2.559403 3.907377 3.515808 8.088518 4.449200 46 H 2.757907 4.802739 4.187752 8.559112 5.079545 47 H 2.697022 4.504563 4.408587 9.433832 5.590371 48 H 3.432376 5.713261 5.403607 10.226820 6.521621 21 22 23 24 25 21 C 0.000000 22 C 1.384461 0.000000 23 C 2.410874 1.401228 0.000000 24 C 2.785963 2.423308 1.400208 0.000000 25 C 2.412663 2.787081 2.411492 1.385439 0.000000 26 C 8.007998 9.045680 9.002002 7.895396 6.688368 27 C 8.679539 9.582286 9.339185 8.121351 7.042279 28 C 10.063434 10.966412 10.699992 9.461655 8.407067 29 C 10.816915 11.820587 11.681498 10.497662 9.360517 30 C 10.293561 11.398272 11.422046 10.331467 9.104133 31 C 8.937504 10.066524 10.150773 9.110931 7.851133 32 H 7.792291 8.219562 7.932294 7.165981 6.680390 33 H 9.052622 9.999570 10.033814 9.114384 8.070683 34 H 5.095223 5.978830 5.822644 4.708526 3.528741 35 H 6.796627 8.063958 8.391295 7.530910 6.157373 36 H 2.934526 4.254626 5.274643 5.282069 4.284616 37 H 1.085489 2.134368 3.389962 3.871135 3.400527 38 H 2.148690 1.084839 2.155162 3.404626 3.871864 39 H 3.870802 3.405008 2.154529 1.084860 2.148787 40 H 3.393333 3.871453 3.396421 2.145482 1.084405 41 H 8.234913 9.021907 8.647265 7.378664 6.402542 42 H 11.895054 12.887229 12.719359 11.515599 10.400847 43 H 11.018176 12.175745 12.283365 11.238898 9.978336 44 H 7.066614 8.218894 8.530631 7.753962 6.523780 45 H 5.383277 6.479979 6.780869 6.063913 4.878486 46 H 6.438709 7.420976 7.294301 6.131394 4.903489 47 H 6.794850 7.945861 8.091681 7.117092 5.806877 48 H 7.829878 8.927724 8.921823 7.803206 6.523935 26 27 28 29 30 26 C 0.000000 27 C 1.393789 0.000000 28 C 2.407042 1.386295 0.000000 29 C 2.822374 2.428131 1.386486 0.000000 30 C 2.441790 2.787311 2.384972 1.390786 0.000000 31 C 1.395023 2.381272 2.725369 2.394030 1.384339 32 H 5.594627 5.528956 6.351882 7.151958 7.203438 33 H 3.028652 3.446209 3.831857 3.878204 3.501024 34 H 3.192019 3.606201 4.991939 5.871799 5.629381 35 H 2.753342 4.040293 4.997042 5.043808 4.082751 36 H 7.282021 8.304934 9.593923 10.012592 9.187972 37 H 8.308804 9.121134 10.491025 11.129939 10.482131 38 H 10.023695 10.604246 11.989728 12.814712 12.347338 39 H 8.120285 8.161311 9.448138 10.577582 10.553415 40 H 5.868754 6.109342 7.452697 8.454405 8.288260 41 H 2.144561 1.082699 2.149770 3.405336 3.869911 42 H 3.906103 3.402511 2.144858 1.084014 2.165976 43 H 3.408206 3.871078 3.383826 2.166703 1.084383 44 H 2.716953 3.947467 4.877203 4.931944 4.011027 45 H 3.451769 4.466959 5.686875 6.107809 5.411031 46 H 3.303822 3.657645 4.750242 5.448613 5.217843 47 H 3.997760 4.735982 5.656902 5.970764 5.403349 48 H 2.647243 3.193553 3.941418 4.244886 3.844969 31 32 33 34 35 31 C 0.000000 32 H 6.476706 0.000000 33 H 3.048594 4.158647 0.000000 34 H 4.428493 4.839450 4.824834 0.000000 35 H 2.806322 7.101589 4.776575 3.516580 0.000000 36 H 7.824345 8.673605 8.559799 5.242866 5.205873 37 H 9.103716 8.263108 9.249041 5.624710 6.810200 38 H 11.000716 8.976207 10.849785 7.000852 8.935806 39 H 9.409653 7.205905 9.369589 4.995148 8.068871 40 H 7.092992 6.318210 7.464495 2.749668 5.609541 41 H 3.368279 5.138239 3.983553 3.163553 4.526868 42 H 3.389274 7.927717 4.641783 6.925199 6.053079 43 H 2.133378 8.012908 4.061362 6.548972 4.548350 44 H 2.782163 5.155298 2.725073 3.609692 2.579956 45 H 4.092420 4.575620 3.809183 2.514000 3.035933 46 H 4.227300 7.291735 6.121265 2.698661 3.058919 47 H 4.412073 8.519731 6.770984 3.946894 2.523453 48 H 3.046492 7.799023 5.625691 3.787259 2.475775 36 37 38 39 40 36 H 0.000000 37 H 2.318483 0.000000 38 H 4.720235 2.462154 0.000000 39 H 6.296296 4.955916 4.298216 0.000000 40 H 4.751347 4.294988 4.956249 2.478467 0.000000 41 H 8.208628 8.787643 10.064829 7.316430 5.426970 42 H 11.078003 12.213717 13.886145 11.554103 9.475118 43 H 9.691549 11.122697 13.093490 11.513793 9.204195 44 H 6.028408 7.077651 9.027127 8.268315 6.079150 45 H 4.811473 5.483113 7.298726 6.637548 4.567652 46 H 5.816795 6.878849 8.450011 6.354765 4.014942 47 H 5.399648 6.988392 8.881633 7.530227 5.136906 48 H 6.713856 8.114091 9.921319 8.064958 5.677371 41 42 43 44 45 41 H 0.000000 42 H 4.288524 0.000000 43 H 4.953715 2.529176 0.000000 44 H 4.429155 5.929063 4.492486 0.000000 45 H 4.536898 7.164025 6.060749 1.776689 0.000000 46 H 3.508615 6.409751 6.050014 4.749746 4.388288 47 H 4.914710 6.891033 5.978435 4.926566 4.834446 48 H 3.565873 5.148044 4.540170 4.409890 4.731683 46 47 48 46 H 0.000000 47 H 1.778355 0.000000 48 H 1.773331 1.774668 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2332163 0.0733391 0.0657480 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.7089810289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3131.6715670446 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.016961 0.004383 -0.008713 Rot= 1.000000 -0.000327 -0.000242 0.000377 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76750150 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000097291 0.000340893 0.000233016 2 9 0.000078452 0.000184613 -0.000034041 3 9 -0.000072988 0.000019556 0.000003489 4 8 -0.000202857 0.000012566 0.000006837 5 7 -0.000194136 0.000628622 0.000785062 6 7 0.000053333 -0.000138573 -0.000261516 7 7 0.000039685 -0.000039531 -0.000021613 8 7 0.000337078 0.000524641 0.000413260 9 7 0.000029176 -0.000009466 0.000018652 10 6 -0.000161894 0.000172781 0.000061648 11 6 0.000415221 -0.000272230 -0.000296037 12 6 0.000070371 -0.000066509 -0.000213552 13 6 -0.000099813 -0.000257253 -0.000261811 14 6 0.000073943 -0.000278072 0.000160645 15 6 -0.000013076 -0.000222436 -0.000062454 16 6 -0.000235061 -0.000154614 -0.000210818 17 6 -0.000117486 -0.000184220 -0.000118288 18 6 -0.000214452 0.000121445 -0.000045157 19 6 -0.000006699 -0.000009830 0.000017704 20 6 0.000049163 0.000052508 0.000024632 21 6 0.000009145 -0.000033372 -0.000026370 22 6 0.000038979 -0.000007149 0.000008592 23 6 -0.000015805 0.000014180 0.000001976 24 6 -0.000010367 -0.000008626 0.000036841 25 6 0.000055449 0.000003403 -0.000039799 26 6 -0.000070906 0.000207873 -0.000269047 27 6 0.000053864 0.000057262 0.000005667 28 6 0.000057121 0.000028950 -0.000121085 29 6 0.000008816 -0.000025231 -0.000001820 30 6 0.000016791 0.000055868 -0.000042198 31 6 0.000025697 0.000103923 -0.000023765 32 1 -0.000020056 0.000028687 -0.000000913 33 1 -0.000037375 0.000119604 0.000121845 34 1 0.000196549 -0.000505779 -0.000132337 35 1 0.000038888 -0.000111791 0.000113146 36 1 -0.000037546 -0.000047489 -0.000036322 37 1 -0.000015288 -0.000023148 -0.000011049 38 1 0.000015569 -0.000010568 -0.000006486 39 1 -0.000003223 -0.000001137 0.000017211 40 1 -0.000040816 -0.000005046 -0.000008493 41 1 -0.000010775 -0.000011595 -0.000025296 42 1 0.000019364 0.000002158 -0.000015117 43 1 -0.000009388 0.000001140 -0.000025870 44 1 -0.000090478 0.000041191 0.000032280 45 1 -0.000128575 -0.000166698 0.000198714 46 1 0.000050955 -0.000017065 0.000016100 47 1 0.000047803 -0.000012331 -0.000016480 48 1 -0.000069642 -0.000102109 0.000050417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785062 RMS 0.000159340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846592 RMS 0.000182676 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.53D-05 DEPred=-1.25D-04 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4508D-01 Trust test= 5.24D-01 RLast= 1.15D-01 DXMaxT set to 3.45D-01 ITU= 1 0 0 Eigenvalues --- 0.00245 0.00311 0.00340 0.00548 0.00825 Eigenvalues --- 0.01112 0.01172 0.01350 0.01387 0.01574 Eigenvalues --- 0.01694 0.01694 0.01721 0.01802 0.01894 Eigenvalues --- 0.02063 0.02079 0.02081 0.02141 0.02149 Eigenvalues --- 0.02179 0.02183 0.02184 0.02190 0.02193 Eigenvalues --- 0.02213 0.02218 0.02220 0.02237 0.02242 Eigenvalues --- 0.02252 0.02264 0.02269 0.02355 0.02435 Eigenvalues --- 0.02476 0.02540 0.02616 0.04264 0.04506 Eigenvalues --- 0.04800 0.05100 0.05493 0.05579 0.05657 Eigenvalues --- 0.05764 0.06322 0.07261 0.09449 0.12772 Eigenvalues --- 0.15641 0.15994 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16055 0.16516 Eigenvalues --- 0.17140 0.17603 0.20848 0.22001 0.22377 Eigenvalues --- 0.22824 0.22969 0.23177 0.23488 0.23710 Eigenvalues --- 0.23941 0.24058 0.24469 0.24652 0.24940 Eigenvalues --- 0.24988 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25242 0.25737 0.27055 0.29067 0.29755 Eigenvalues --- 0.30959 0.31015 0.33363 0.33834 0.34392 Eigenvalues --- 0.34434 0.34496 0.34569 0.34573 0.34842 Eigenvalues --- 0.35336 0.35417 0.35421 0.35454 0.35491 Eigenvalues --- 0.35500 0.35649 0.35819 0.35832 0.35955 Eigenvalues --- 0.35988 0.40567 0.41013 0.41741 0.42436 Eigenvalues --- 0.42933 0.43342 0.45478 0.45515 0.46048 Eigenvalues --- 0.46722 0.46749 0.47013 0.47259 0.47626 Eigenvalues --- 0.47800 0.48147 0.48204 0.49280 0.52147 Eigenvalues --- 0.52660 0.53985 0.54472 0.57580 0.58615 Eigenvalues --- 0.61882 0.63846 1.26664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.32796566D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.02921 0.47453 0.55468 Iteration 1 RMS(Cart)= 0.04997858 RMS(Int)= 0.00022686 Iteration 2 RMS(Cart)= 0.00073349 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28349 0.00008 0.00100 -0.00146 -0.00047 3.28303 R2 3.24247 -0.00014 -0.00161 0.00225 0.00064 3.24310 R3 2.56052 -0.00004 -0.00006 0.00009 0.00003 2.56055 R4 2.52884 -0.00007 0.00018 -0.00034 -0.00016 2.52867 R5 2.64196 0.00024 0.00054 -0.00077 -0.00023 2.64173 R6 1.83998 0.00005 -0.00033 0.00062 0.00029 1.84027 R7 2.54706 -0.00012 0.00011 -0.00025 -0.00015 2.54692 R8 2.54683 0.00017 -0.00010 0.00043 0.00032 2.54715 R9 2.71922 0.00033 0.00102 -0.00058 0.00043 2.71966 R10 2.49560 -0.00001 -0.00047 0.00072 0.00026 2.49585 R11 2.56558 -0.00010 -0.00076 0.00092 0.00018 2.56575 R12 2.48974 -0.00006 -0.00042 0.00063 0.00021 2.48995 R13 2.46101 0.00018 -0.00006 0.00041 0.00035 2.46136 R14 2.60114 0.00004 0.00036 -0.00031 0.00006 2.60120 R15 2.19523 0.00004 0.00008 -0.00010 -0.00002 2.19521 R16 2.04344 -0.00002 0.00002 -0.00005 -0.00003 2.04341 R17 2.04379 -0.00003 -0.00001 -0.00008 -0.00009 2.04369 R18 2.92991 0.00049 0.00118 0.00012 0.00129 2.93121 R19 2.06356 0.00008 0.00024 -0.00026 -0.00002 2.06353 R20 2.06280 0.00025 0.00075 -0.00100 -0.00025 2.06254 R21 2.95252 0.00011 0.00089 0.00008 0.00097 2.95349 R22 2.87333 0.00072 0.00303 -0.00320 -0.00017 2.87316 R23 2.89368 0.00029 0.00135 -0.00134 0.00002 2.89369 R24 2.83674 0.00009 0.00077 -0.00022 0.00055 2.83728 R25 2.06718 -0.00012 0.00076 -0.00141 -0.00065 2.06653 R26 2.06376 0.00005 0.00010 -0.00013 -0.00003 2.06373 R27 2.06586 -0.00003 0.00011 -0.00020 -0.00008 2.06578 R28 2.06541 -0.00008 -0.00021 0.00024 0.00002 2.06544 R29 2.59083 0.00001 0.00007 -0.00024 -0.00016 2.59067 R30 2.04172 -0.00000 -0.00012 0.00017 0.00005 2.04177 R31 2.77366 0.00011 0.00123 -0.00155 -0.00032 2.77335 R32 2.70167 0.00005 0.00024 -0.00030 -0.00005 2.70161 R33 2.64770 0.00000 0.00011 -0.00016 -0.00005 2.64765 R34 2.64686 0.00004 -0.00022 0.00042 0.00020 2.64705 R35 2.61625 0.00005 0.00004 -0.00001 0.00003 2.61628 R36 2.05128 -0.00000 0.00004 -0.00006 -0.00002 2.05126 R37 2.64794 -0.00004 -0.00012 0.00011 -0.00001 2.64793 R38 2.05005 -0.00001 -0.00004 0.00004 0.00000 2.05005 R39 2.64601 -0.00000 -0.00009 0.00010 0.00001 2.64602 R40 2.61810 0.00006 0.00017 -0.00019 -0.00002 2.61808 R41 2.05009 -0.00001 -0.00002 0.00001 -0.00001 2.05008 R42 2.04923 0.00000 -0.00007 0.00006 -0.00001 2.04922 R43 2.63388 0.00014 0.00111 -0.00152 -0.00042 2.63346 R44 2.63621 0.00022 0.00042 -0.00019 0.00023 2.63644 R45 2.61972 0.00011 0.00022 -0.00021 0.00001 2.61972 R46 2.04601 -0.00001 0.00020 -0.00030 -0.00010 2.04591 R47 2.62008 -0.00008 -0.00019 0.00016 -0.00003 2.62005 R48 2.62820 -0.00003 -0.00018 0.00020 0.00002 2.62823 R49 2.04849 0.00002 0.00014 -0.00018 -0.00004 2.04845 R50 2.61602 0.00011 0.00031 -0.00031 -0.00001 2.61602 R51 2.04919 0.00002 0.00015 -0.00019 -0.00004 2.04915 A1 1.56254 0.00008 -0.00035 0.00103 0.00068 1.56322 A2 1.86244 0.00076 0.00412 -0.00538 -0.00125 1.86119 A3 1.91601 -0.00012 -0.00077 0.00050 -0.00025 1.91577 A4 2.10146 -0.00005 -0.00077 0.00092 0.00021 2.10167 A5 2.26314 0.00016 0.00243 -0.00306 -0.00057 2.26256 A6 1.78327 0.00005 0.00016 0.00013 0.00028 1.78354 A7 1.78428 -0.00006 -0.00033 0.00020 -0.00013 1.78415 A8 1.96271 -0.00008 -0.00140 0.00250 0.00110 1.96380 A9 2.01397 0.00006 0.00032 -0.00043 -0.00010 2.01387 A10 2.12020 -0.00002 -0.00024 0.00042 0.00018 2.12038 A11 2.14899 -0.00005 -0.00007 -0.00002 -0.00008 2.14890 A12 1.92721 0.00007 0.00060 -0.00039 0.00020 1.92741 A13 2.14417 -0.00002 0.00124 -0.00197 -0.00072 2.14346 A14 2.21179 -0.00005 -0.00183 0.00233 0.00052 2.21230 A15 1.94978 0.00085 0.00743 -0.00739 0.00005 1.94982 A16 1.91157 -0.00021 -0.00234 0.00383 0.00151 1.91308 A17 1.85659 -0.00023 -0.00130 0.00021 -0.00110 1.85549 A18 1.92645 -0.00022 -0.00142 0.00203 0.00063 1.92708 A19 1.91685 -0.00029 -0.00104 -0.00008 -0.00112 1.91573 A20 1.90085 0.00009 -0.00157 0.00152 -0.00004 1.90081 A21 1.91981 0.00055 0.00208 -0.00239 -0.00030 1.91951 A22 1.92926 -0.00032 -0.00309 0.00356 0.00048 1.92974 A23 1.86784 -0.00025 0.00114 -0.00278 -0.00163 1.86620 A24 1.91706 -0.00062 -0.00511 0.00685 0.00175 1.91881 A25 1.90480 -0.00013 0.00340 -0.00432 -0.00093 1.90387 A26 1.92440 0.00080 0.00184 -0.00132 0.00052 1.92492 A27 1.93659 0.00013 0.00323 -0.00375 -0.00051 1.93608 A28 1.92318 -0.00041 -0.00064 0.00262 0.00198 1.92516 A29 1.88674 0.00016 0.00093 -0.00215 -0.00123 1.88550 A30 1.91438 0.00035 -0.00170 0.00341 0.00174 1.91612 A31 1.90854 -0.00001 -0.00055 0.00069 0.00015 1.90869 A32 1.89367 -0.00023 -0.00137 -0.00086 -0.00223 1.89144 A33 1.91484 -0.00004 0.00245 -0.00364 -0.00119 1.91365 A34 1.93208 0.00002 -0.00123 0.00203 0.00080 1.93288 A35 1.92698 0.00012 0.00192 -0.00258 -0.00066 1.92632 A36 1.90125 -0.00001 -0.00163 0.00231 0.00068 1.90193 A37 1.89366 -0.00002 0.00014 -0.00030 -0.00016 1.89351 A38 1.89434 -0.00008 -0.00172 0.00227 0.00054 1.89489 A39 1.98218 -0.00007 0.00077 -0.00185 -0.00105 1.98112 A40 2.13997 -0.00029 -0.00277 0.00330 0.00055 2.14052 A41 2.16093 0.00036 0.00198 -0.00150 0.00050 2.16143 A42 1.92777 -0.00002 0.00027 -0.00061 -0.00032 1.92744 A43 2.11208 -0.00002 -0.00139 0.00214 0.00075 2.11283 A44 2.24296 0.00004 0.00118 -0.00160 -0.00043 2.24254 A45 1.98948 0.00009 0.00071 -0.00111 -0.00040 1.98908 A46 2.08498 -0.00013 0.00138 -0.00198 -0.00060 2.08438 A47 2.20864 0.00004 -0.00214 0.00314 0.00101 2.20965 A48 2.11798 0.00004 -0.00027 0.00032 0.00006 2.11803 A49 2.09026 -0.00001 0.00098 -0.00124 -0.00025 2.09001 A50 2.07495 -0.00004 -0.00072 0.00091 0.00019 2.07514 A51 2.10850 0.00003 0.00043 -0.00054 -0.00010 2.10839 A52 2.09625 -0.00002 -0.00014 0.00011 -0.00003 2.09623 A53 2.07821 -0.00000 -0.00029 0.00042 0.00013 2.07835 A54 2.09207 0.00001 0.00025 -0.00034 -0.00009 2.09198 A55 2.10262 0.00001 -0.00001 0.00008 0.00006 2.10268 A56 2.08844 -0.00003 -0.00023 0.00026 0.00003 2.08847 A57 2.09460 0.00000 0.00032 -0.00046 -0.00014 2.09446 A58 2.09819 0.00002 0.00032 -0.00043 -0.00011 2.09809 A59 2.09039 -0.00002 -0.00064 0.00089 0.00024 2.09064 A60 2.09302 0.00003 0.00039 -0.00051 -0.00013 2.09289 A61 2.08888 -0.00003 -0.00037 0.00046 0.00009 2.08897 A62 2.10129 0.00000 -0.00001 0.00005 0.00004 2.10133 A63 2.10736 -0.00001 0.00030 -0.00041 -0.00011 2.10725 A64 2.07936 -0.00003 -0.00033 0.00048 0.00014 2.07951 A65 2.09645 0.00004 0.00003 -0.00007 -0.00004 2.09641 A66 2.09855 -0.00007 0.00030 -0.00105 -0.00074 2.09781 A67 2.13742 0.00026 0.00126 -0.00090 0.00036 2.13778 A68 2.04674 -0.00020 -0.00140 0.00162 0.00023 2.04696 A69 2.09356 0.00009 0.00087 -0.00101 -0.00014 2.09342 A70 2.08493 -0.00003 -0.00066 0.00081 0.00015 2.08509 A71 2.10463 -0.00006 -0.00018 0.00014 -0.00003 2.10459 A72 2.07344 0.00003 -0.00002 0.00012 0.00010 2.07354 A73 2.07597 -0.00006 0.00008 -0.00025 -0.00016 2.07581 A74 2.13378 0.00003 -0.00007 0.00013 0.00006 2.13384 A75 2.06563 -0.00001 -0.00033 0.00040 0.00007 2.06571 A76 2.09440 -0.00001 0.00078 -0.00117 -0.00038 2.09402 A77 2.12315 0.00002 -0.00045 0.00077 0.00031 2.12346 A78 2.08107 0.00004 0.00046 -0.00057 -0.00012 2.08095 A79 2.12385 -0.00004 -0.00086 0.00113 0.00027 2.12413 A80 2.07826 -0.00000 0.00040 -0.00056 -0.00016 2.07811 A81 2.08438 0.00009 -0.00034 0.00095 0.00061 2.08499 A82 2.05317 -0.00015 -0.00010 -0.00044 -0.00053 2.05264 A83 2.14560 0.00006 0.00046 -0.00057 -0.00011 2.14549 A84 3.13953 0.00001 0.00013 0.00003 0.00016 3.13970 A85 3.14475 -0.00001 -0.00020 0.00011 -0.00009 3.14466 D1 0.00465 -0.00029 -0.00757 0.00697 -0.00060 0.00405 D2 3.13099 -0.00007 -0.00416 0.00345 -0.00073 3.13026 D3 0.00396 0.00023 0.00569 -0.00506 0.00062 0.00458 D4 -3.11048 0.00011 0.00318 -0.00259 0.00060 -3.10988 D5 1.17497 0.00001 0.00668 -0.00746 -0.00077 1.17420 D6 -0.94504 0.00064 0.01372 -0.01681 -0.00308 -0.94812 D7 -3.04105 0.00001 0.01256 -0.01555 -0.00299 -3.04404 D8 0.00568 0.00013 0.00189 -0.00180 0.00008 0.00575 D9 3.07740 0.00006 0.01636 -0.02416 -0.00776 3.06964 D10 -0.00814 -0.00010 -0.00119 0.00093 -0.00025 -0.00839 D11 3.12860 0.00004 0.00493 -0.00552 -0.00059 3.12801 D12 -3.07143 -0.00001 -0.01729 0.02575 0.00848 -3.06295 D13 0.06532 0.00013 -0.01116 0.01930 0.00814 0.07346 D14 -1.59405 0.00007 -0.00372 0.00675 0.00303 -1.59102 D15 2.54924 -0.00007 -0.00535 0.00649 0.00114 2.55038 D16 0.49752 0.00006 -0.00160 0.00260 0.00101 0.49853 D17 1.46209 -0.00003 0.01387 -0.02037 -0.00652 1.45557 D18 -0.67781 -0.00017 0.01224 -0.02064 -0.00841 -0.68622 D19 -2.72953 -0.00005 0.01599 -0.02453 -0.00854 -2.73807 D20 -0.00161 -0.00012 -0.00207 0.00218 0.00012 -0.00149 D21 3.13178 -0.00005 0.00016 -0.00099 -0.00083 3.13095 D22 -0.00305 0.00007 0.00140 -0.00166 -0.00027 -0.00332 D23 -3.13629 -0.00001 -0.00087 0.00157 0.00070 -3.13559 D24 0.00655 0.00002 -0.00007 0.00037 0.00030 0.00685 D25 -3.12997 -0.00012 -0.00648 0.00715 0.00066 -3.12930 D26 -0.01198 0.00026 0.00726 -0.00688 0.00039 -0.01160 D27 -3.13811 0.00005 0.00389 -0.00336 0.00052 -3.13759 D28 0.01531 -0.00008 -0.00276 0.00288 0.00012 0.01542 D29 -3.13887 -0.00010 -0.00587 0.00677 0.00091 -3.13796 D30 0.89613 0.00004 -0.00024 -0.01736 -0.01761 0.87852 D31 3.02341 -0.00041 -0.00607 -0.01000 -0.01606 3.00735 D32 -1.14813 0.00010 -0.00484 -0.01008 -0.01492 -1.16305 D33 3.02751 0.00020 0.00094 -0.01613 -0.01520 3.01231 D34 -1.12840 -0.00025 -0.00488 -0.00877 -0.01365 -1.14205 D35 0.98325 0.00026 -0.00366 -0.00885 -0.01251 0.97074 D36 -1.15961 -0.00001 -0.00255 -0.01301 -0.01556 -1.17518 D37 0.96767 -0.00047 -0.00837 -0.00564 -0.01402 0.95365 D38 3.07931 0.00005 -0.00715 -0.00573 -0.01287 3.06644 D39 -1.03527 0.00031 0.01382 0.02274 0.03655 -0.99872 D40 1.08847 0.00056 0.01346 0.02631 0.03975 1.12823 D41 -3.12795 0.00015 0.01197 0.02548 0.03745 -3.09051 D42 3.12628 0.00025 0.01657 0.01887 0.03545 -3.12145 D43 -1.03316 0.00050 0.01621 0.02244 0.03865 -0.99451 D44 1.03360 0.00009 0.01472 0.02162 0.03635 1.06995 D45 1.02647 0.00030 0.01446 0.02069 0.03516 1.06163 D46 -3.13297 0.00055 0.01410 0.02427 0.03835 -3.09461 D47 -1.06621 0.00014 0.01261 0.02344 0.03605 -1.03016 D48 -0.04611 -0.00005 0.01516 -0.01162 0.00353 -0.04257 D49 3.12963 0.00004 0.00817 0.00040 0.00857 3.13821 D50 2.03079 0.00039 0.02014 -0.01839 0.00175 2.03255 D51 -1.07665 0.00048 0.01315 -0.00637 0.00679 -1.06986 D52 -2.14522 0.00004 0.01715 -0.01350 0.00365 -2.14158 D53 1.03052 0.00013 0.01016 -0.00147 0.00869 1.03920 D54 0.99666 -0.00015 -0.00247 0.00310 0.00063 0.99729 D55 3.09550 -0.00018 -0.00370 0.00491 0.00121 3.09671 D56 -1.08957 -0.00018 -0.00540 0.00738 0.00198 -1.08759 D57 -1.13223 0.00004 -0.00267 -0.00003 -0.00270 -1.13493 D58 0.96661 0.00001 -0.00390 0.00178 -0.00212 0.96449 D59 3.06472 0.00001 -0.00560 0.00425 -0.00135 3.06337 D60 3.07629 0.00011 0.00032 -0.00143 -0.00111 3.07518 D61 -1.10805 0.00009 -0.00090 0.00038 -0.00053 -1.10858 D62 0.99006 0.00009 -0.00261 0.00285 0.00024 0.99030 D63 2.36047 -0.00009 0.00215 -0.00362 -0.00147 2.35900 D64 -0.79795 0.00014 0.00587 -0.00750 -0.00163 -0.79958 D65 -1.78584 0.00003 0.00468 -0.00433 0.00035 -1.78548 D66 1.33893 0.00026 0.00840 -0.00821 0.00019 1.33912 D67 0.29797 0.00008 0.00223 -0.00201 0.00021 0.29818 D68 -2.86045 0.00032 0.00595 -0.00589 0.00005 -2.86039 D69 -0.01149 -0.00014 -0.00299 0.00244 -0.00055 -0.01204 D70 -3.13945 -0.00011 0.00033 -0.00173 -0.00139 -3.14084 D71 3.10035 -0.00001 -0.00030 -0.00019 -0.00049 3.09986 D72 -0.02760 0.00002 0.00302 -0.00436 -0.00134 -0.02894 D73 2.86487 0.00005 -0.00089 0.00272 0.00183 2.86669 D74 -0.27654 0.00003 -0.00300 0.00524 0.00224 -0.27430 D75 -0.29103 0.00002 -0.00439 0.00710 0.00271 -0.28832 D76 2.85075 -0.00000 -0.00650 0.00962 0.00312 2.85387 D77 3.12827 -0.00000 -0.00185 0.00267 0.00082 3.12909 D78 -0.03622 0.00001 -0.00154 0.00236 0.00081 -0.03541 D79 -0.01351 0.00002 0.00024 0.00017 0.00042 -0.01309 D80 3.10519 0.00002 0.00055 -0.00014 0.00041 3.10559 D81 -3.13162 0.00001 0.00205 -0.00289 -0.00085 -3.13247 D82 0.00428 -0.00000 0.00160 -0.00253 -0.00094 0.00334 D83 0.01016 -0.00001 -0.00002 -0.00043 -0.00045 0.00971 D84 -3.13713 -0.00002 -0.00047 -0.00007 -0.00054 -3.13767 D85 0.00691 -0.00001 -0.00024 0.00011 -0.00012 0.00678 D86 3.13767 -0.00000 -0.00007 0.00005 -0.00001 3.13766 D87 -3.11202 -0.00001 -0.00054 0.00043 -0.00011 -3.11214 D88 0.01874 -0.00001 -0.00037 0.00037 -0.00000 0.01874 D89 3.14128 0.00000 0.00005 0.00007 0.00012 3.14140 D90 0.00320 -0.00000 0.00001 -0.00016 -0.00014 0.00305 D91 0.01043 -0.00000 -0.00013 0.00013 0.00000 0.01043 D92 -3.12766 -0.00001 -0.00016 -0.00010 -0.00025 -3.12791 D93 3.13861 0.00000 0.00018 -0.00032 -0.00015 3.13846 D94 -0.00103 0.00000 0.00028 -0.00041 -0.00012 -0.00115 D95 -0.00650 0.00001 0.00021 -0.00010 0.00011 -0.00639 D96 3.13705 0.00001 0.00032 -0.00018 0.00013 3.13719 D97 -0.00026 0.00000 -0.00021 0.00040 0.00019 -0.00008 D98 -3.13610 0.00001 0.00025 0.00003 0.00028 -3.13582 D99 3.13936 -0.00000 -0.00032 0.00048 0.00017 3.13952 D100 0.00352 0.00001 0.00014 0.00012 0.00026 0.00378 D101 -3.11022 0.00001 -0.00820 0.01287 0.00466 -3.10556 D102 0.01863 0.00005 -0.00439 0.00771 0.00331 0.02194 D103 -0.00104 -0.00007 -0.00154 0.00142 -0.00012 -0.00116 D104 3.12781 -0.00002 0.00227 -0.00375 -0.00147 3.12634 D105 -0.02406 0.00006 0.00469 -0.00613 -0.00144 -0.02550 D106 3.10859 -0.00004 0.00846 -0.01369 -0.00523 3.10336 D107 -3.13246 0.00015 -0.00213 0.00560 0.00347 -3.12899 D108 0.00019 0.00005 0.00165 -0.00196 -0.00032 -0.00012 D109 3.14129 0.00004 0.00128 -0.00125 0.00003 3.14132 D110 0.00133 0.00004 0.00035 0.00010 0.00044 0.00178 D111 0.01259 -0.00000 -0.00258 0.00397 0.00139 0.01398 D112 -3.12737 -0.00001 -0.00351 0.00532 0.00181 -3.12556 D113 -3.14066 0.00001 -0.00010 0.00019 0.00008 -3.14058 D114 -0.00122 -0.00002 -0.00024 0.00006 -0.00018 -0.00140 D115 -0.00071 0.00002 0.00083 -0.00116 -0.00033 -0.00104 D116 3.13874 -0.00001 0.00069 -0.00129 -0.00060 3.13814 D117 -0.00016 -0.00004 -0.00075 0.00065 -0.00010 -0.00026 D118 3.14094 -0.00004 0.00027 -0.00097 -0.00071 3.14023 D119 -3.13957 -0.00001 -0.00061 0.00078 0.00017 -3.13940 D120 0.00153 -0.00001 0.00041 -0.00084 -0.00044 0.00109 D121 3.13322 -0.00010 0.00321 -0.00650 -0.00329 3.12993 D122 0.00041 0.00000 -0.00050 0.00093 0.00043 0.00084 D123 -0.00789 -0.00009 0.00222 -0.00492 -0.00270 -0.01059 D124 -3.14070 0.00001 -0.00149 0.00251 0.00102 -3.13968 Item Value Threshold Converged? Maximum Force 0.000847 0.000002 NO RMS Force 0.000183 0.000001 NO Maximum Displacement 0.200368 0.000006 NO RMS Displacement 0.050054 0.000004 NO Predicted change in Energy=-6.679889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988128 7.922344 6.639392 2 9 0 -2.059344 10.777873 2.854436 3 9 0 2.349676 9.565652 -0.051917 4 8 0 1.079289 8.395410 4.402650 5 7 0 1.132693 11.102164 5.111362 6 7 0 2.109502 10.794052 5.987372 7 7 0 2.805329 12.397976 4.549092 8 7 0 -0.502496 7.361753 6.473830 9 7 0 3.771926 4.356890 12.022268 10 6 0 3.087195 11.597251 5.608734 11 6 0 1.566853 12.053057 4.260408 12 6 0 -0.108984 10.374551 5.118960 13 6 0 -0.066907 9.157480 4.158247 14 6 0 -1.353185 8.288842 4.341760 15 6 0 -1.321780 7.064086 3.423178 16 6 0 -1.485125 7.848804 5.771178 17 6 0 -2.209276 7.259988 8.017774 18 6 0 -0.883718 7.030065 7.754219 19 6 0 2.985808 4.815416 11.300319 20 6 0 0.108371 6.470864 8.679895 21 6 0 -0.128586 6.421614 10.059911 22 6 0 0.809186 5.878148 10.921309 23 6 0 2.015215 5.377050 10.413546 24 6 0 2.266790 5.432205 9.037221 25 6 0 1.320306 5.974393 8.183044 26 6 0 0.031391 9.657947 2.725935 27 6 0 1.156167 9.365483 1.956929 28 6 0 1.259646 9.860336 0.666101 29 6 0 0.274156 10.651260 0.095529 30 6 0 -0.853085 10.951102 0.852987 31 6 0 -0.953805 10.454029 2.141071 32 1 0 4.038220 11.610872 6.123158 33 1 0 0.954597 12.448108 3.461241 34 1 0 0.970136 8.003500 5.287431 35 1 0 -2.218653 8.908300 4.090548 36 1 0 -2.760174 7.054274 8.924184 37 1 0 -1.046522 6.831183 10.469681 38 1 0 0.621773 5.846021 11.989355 39 1 0 3.202780 5.047533 8.646244 40 1 0 1.509472 6.013862 7.116003 41 1 0 1.949056 8.762398 2.380890 42 1 0 0.394782 11.021159 -0.916233 43 1 0 -1.655978 11.565677 0.461189 44 1 0 -0.928032 11.044512 4.849294 45 1 0 -0.256415 10.030508 6.144223 46 1 0 -0.422892 6.477372 3.624183 47 1 0 -2.200724 6.434956 3.586458 48 1 0 -1.305868 7.374690 2.375378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831416 0.000000 3 F 8.715861 5.418101 0.000000 4 O 4.665907 4.233688 4.777711 0.000000 5 N 5.424693 3.922752 5.522804 2.798507 0.000000 6 N 5.887076 5.214866 6.167630 3.053877 1.347770 7 N 7.613460 5.400151 5.422081 4.361329 2.189289 8 N 2.553437 5.214755 7.455027 2.803619 4.303584 9 N 9.348056 12.620693 13.226486 9.034296 10.011238 10 C 7.174729 5.894438 6.059233 3.967129 2.076672 11 C 6.593194 4.092939 5.039458 3.692741 1.347893 12 C 4.076089 3.015733 5.782499 2.417043 1.439180 13 C 4.026807 2.880174 4.871546 1.397945 2.475735 14 C 2.843672 2.984304 5.886070 2.435569 3.832318 15 C 3.722547 3.828797 5.640364 2.914948 5.018016 16 C 1.737303 4.173315 7.180648 2.957680 4.227609 17 C 1.716177 6.249645 9.550919 5.017267 5.863302 18 C 2.543136 6.279812 8.821553 4.117108 5.256672 19 C 8.189332 11.503799 12.322445 8.001812 9.014456 20 C 3.982305 7.562096 9.531302 4.789717 5.935706 21 C 4.704160 8.638501 10.875469 6.112237 6.927230 22 C 6.077265 9.864594 11.678291 6.993030 7.819877 23 C 6.764333 10.144509 11.277507 6.790974 7.852957 24 C 6.290035 9.247618 9.985223 5.627609 6.989061 25 C 4.973930 7.930292 9.042750 4.495641 5.980340 26 C 5.238794 2.375272 3.619313 2.345947 2.998148 27 C 6.417421 3.624897 2.345206 2.632205 3.600981 28 C 7.581530 4.079997 1.338116 4.017504 4.617207 29 C 7.804590 3.615635 2.346927 4.928325 5.108716 30 C 6.871264 2.343259 3.604997 4.781814 4.701053 31 C 5.548224 1.354983 4.063422 3.672346 3.687300 32 H 7.952440 6.968408 6.720540 4.696234 3.118429 33 H 6.791779 3.498819 4.753638 4.162471 2.136863 34 H 4.183568 4.774344 5.731674 0.973830 3.107916 35 H 2.839156 2.246922 6.201755 3.352147 4.133597 36 H 2.454747 7.155292 10.629580 6.081479 6.788036 37 H 4.430753 8.636789 11.389272 6.616248 7.190399 38 H 6.779720 10.721861 12.720595 8.016657 8.671498 39 H 7.114726 9.699061 9.838658 5.807373 7.310212 40 H 4.908958 7.320738 8.043645 3.635809 5.481912 41 H 6.573912 4.511503 2.593118 2.231298 3.687334 42 H 8.839356 4.505537 2.585953 5.971066 6.073136 43 H 7.295115 2.551660 4.506510 5.750426 5.442025 44 H 4.146852 2.308771 6.078837 3.353591 2.078122 45 H 3.485943 3.825154 6.737949 2.736920 2.035896 46 H 4.214246 4.665275 5.544214 2.557621 5.101004 47 H 3.486078 4.406448 6.614013 3.907433 5.934630 48 H 4.616464 3.518363 4.904598 3.292518 5.227451 6 7 8 9 10 6 N 0.000000 7 N 2.263934 0.000000 8 N 4.340489 6.325334 0.000000 9 N 8.978902 11.020061 7.621355 0.000000 10 C 1.320749 1.357738 5.619049 9.696654 0.000000 11 C 2.204987 1.317623 5.584780 11.150776 2.082591 12 C 2.419050 3.593357 3.326782 9.946324 3.456940 13 C 3.280369 4.347794 2.962481 9.981239 4.243201 14 C 4.579773 5.849889 2.475659 10.035796 5.680472 15 C 5.679915 6.837477 3.172745 10.354665 6.690688 16 C 4.652158 6.371534 1.302498 8.882915 5.914672 17 C 5.938349 7.973515 2.303740 7.761361 7.257267 18 C 5.123350 7.259227 1.376496 6.858362 6.421093 19 C 8.046080 10.154154 6.476658 1.161653 8.854247 20 C 5.472126 7.711535 2.456332 5.390916 6.677220 21 C 6.380660 8.642563 3.726077 4.829899 7.545955 22 C 7.085242 9.332625 4.868435 3.507729 8.131476 23 C 6.995985 9.182020 5.079299 2.591283 7.932607 24 C 6.170552 8.303932 4.238287 3.511729 7.101787 25 C 5.354710 7.528168 2.858110 4.833880 6.431601 26 C 4.030664 4.304229 4.427670 11.336429 4.627026 27 C 4.381111 4.316834 5.212340 11.542931 4.695246 28 C 5.469004 4.889414 6.563366 12.867090 5.548552 29 C 6.172738 5.412214 7.218502 13.931999 6.261271 30 C 5.929882 5.398021 6.678339 13.770519 6.209706 31 C 4.928843 4.869145 5.342158 12.535776 5.446221 32 H 2.098948 2.148775 6.228650 9.353645 1.081326 33 H 3.232808 2.147357 6.088499 12.111826 3.143829 34 H 3.094390 4.819179 1.997005 8.155110 4.183326 35 H 5.087920 6.134207 3.319192 10.932271 6.139004 36 H 6.806214 8.869690 3.346025 7.716368 8.113111 37 H 6.764311 8.993292 4.067468 5.634723 7.964409 38 H 7.919605 10.151529 5.829446 3.484545 8.936849 39 H 6.425522 8.424585 4.878941 3.492628 7.220708 40 H 4.948137 7.001799 2.505437 5.651167 5.994606 41 H 4.142473 4.318765 4.972331 10.755814 4.444180 42 H 7.116994 6.129937 8.295143 14.940629 7.082102 43 H 6.731489 6.107940 7.426665 14.665855 6.999708 44 H 3.253393 3.982457 4.047581 10.874992 4.123629 45 H 2.491017 4.186123 2.700268 9.108726 3.731107 46 H 5.534564 6.806644 2.984788 9.623969 6.517078 47 H 6.583628 7.845051 3.475608 10.542949 7.661656 48 H 6.033514 6.845463 4.176468 11.311657 6.898087 11 12 13 14 15 11 C 0.000000 12 C 2.522483 0.000000 13 C 3.326255 1.551129 0.000000 14 C 4.764720 2.549953 1.562920 0.000000 15 C 5.825374 3.912254 2.548986 1.531276 0.000000 16 C 5.410428 2.949330 2.515059 1.501424 2.481042 17 C 7.165924 4.744982 4.804807 3.912098 4.683625 18 C 6.591089 4.327862 4.257239 3.667396 4.353271 19 C 10.195942 8.870790 8.898414 8.905789 9.255332 20 C 7.267731 5.288315 5.262502 4.925506 5.479993 21 C 8.259655 6.327645 6.505260 6.138683 6.773678 22 C 9.114338 7.397833 7.567071 7.333332 7.884760 23 C 9.090171 7.584186 7.599714 7.529358 7.927602 24 C 8.194116 6.739722 6.567206 6.581181 6.859908 25 C 7.238647 5.549133 5.315580 5.221081 5.551971 26 C 3.232460 2.501958 1.520411 2.530295 3.007547 27 C 3.563388 3.552079 2.526851 3.625386 3.685992 28 C 4.221545 4.686739 3.801162 4.775662 4.699388 29 C 4.580645 5.045614 4.342048 5.124426 5.146657 30 C 4.322143 4.368595 3.841862 4.416930 4.683423 31 C 3.660900 3.096427 2.556683 3.112969 3.642928 32 H 3.126183 4.442544 5.170307 6.578488 7.529459 33 H 1.081476 2.859873 3.515327 4.837424 5.845600 34 H 4.220161 2.610511 1.918902 2.524586 3.100132 35 H 4.924267 2.767351 2.167184 1.093559 2.156592 36 H 8.090846 5.703751 5.864411 4.949988 5.685960 37 H 8.523659 6.485726 6.797463 6.306364 7.055722 38 H 9.957766 8.260988 8.530316 8.267620 8.867946 39 H 8.425507 7.196293 6.908301 7.056307 7.198510 40 H 6.680538 5.061935 4.595174 4.589854 4.770316 41 H 3.808820 3.785710 2.716468 3.869634 3.830013 42 H 5.407048 6.090602 5.425570 6.177980 6.118456 43 H 5.005821 5.050426 4.689648 5.088042 5.399018 44 H 2.754704 1.091974 2.186315 2.834090 4.246486 45 H 3.311158 1.091451 2.177658 2.735905 4.163982 46 H 5.954168 4.185797 2.755889 2.159117 1.092079 47 H 6.797934 4.716392 3.506031 2.173867 1.093164 48 H 5.804565 4.237799 2.809268 2.169002 1.092983 16 17 18 19 20 16 C 0.000000 17 C 2.432755 0.000000 18 C 2.228111 1.370924 0.000000 19 C 7.730595 6.613617 5.696729 0.000000 20 C 3.591461 2.536259 1.467591 4.229275 0.000000 21 C 4.719143 3.033557 2.501331 3.717248 1.401077 22 C 5.972538 4.410341 3.771379 2.451679 2.422063 23 C 6.317716 5.208791 4.267117 1.429633 2.799647 24 C 5.530268 4.941177 3.758317 2.453371 2.421831 25 C 4.147405 3.760056 2.481140 3.719479 1.400761 26 C 3.853093 6.226907 5.746897 10.280990 6.753745 27 C 4.881110 7.245217 6.574487 10.552233 7.394253 28 C 6.135294 8.534772 7.927538 11.896110 8.776950 29 C 6.569765 8.968285 8.550395 12.921201 9.549583 30 C 5.849130 8.172990 7.937410 12.709465 9.069588 31 C 4.499686 6.805421 6.575399 11.454533 7.729815 32 H 6.692114 7.845443 6.918788 8.607484 6.957032 33 H 5.695757 7.595306 7.152919 11.128115 7.979843 34 H 2.507240 4.256319 3.235644 7.098002 3.821050 35 H 2.117808 4.259123 4.328083 9.788713 5.693702 36 H 3.492632 1.080456 2.211446 6.608692 2.937447 37 H 4.827407 2.747311 2.727599 4.583990 2.160311 38 H 6.864102 5.078149 4.648101 2.669378 3.406836 39 H 6.171676 5.880500 4.628780 2.673026 3.406224 40 H 3.760742 4.024315 2.677190 4.596122 2.148882 41 H 4.911447 7.164038 6.316506 9.808656 6.951023 42 H 7.636711 10.037132 9.630168 13.945207 10.624166 43 H 6.483850 8.714762 8.623019 13.586719 9.829404 44 H 3.372354 5.099361 4.955436 9.784452 6.055237 45 H 2.531545 3.872937 3.462406 8.018387 4.385632 46 H 2.760209 4.807006 4.192258 8.561799 5.083553 47 H 2.698898 4.507473 4.411223 9.435394 5.592523 48 H 3.433420 5.715412 5.406376 10.228535 6.524102 21 22 23 24 25 21 C 0.000000 22 C 1.384478 0.000000 23 C 2.410820 1.401223 0.000000 24 C 2.786153 2.423481 1.400215 0.000000 25 C 2.412867 2.787221 2.411401 1.385430 0.000000 26 C 8.017896 9.058477 9.020033 7.917464 6.708943 27 C 8.716380 9.625072 9.389352 8.175249 7.091611 28 C 10.099290 11.010451 10.755623 9.523567 8.462190 29 C 10.832406 11.843410 11.717937 10.543385 9.400820 30 C 10.286332 11.396013 11.432475 10.352465 9.122555 31 C 8.924651 10.056809 10.150105 9.118543 7.857745 32 H 7.732315 8.143282 7.833295 7.057312 6.587874 33 H 9.001909 9.941737 9.972929 9.057389 8.021107 34 H 5.146467 6.023587 5.853843 4.727980 3.553093 35 H 6.795976 8.062811 8.389021 7.528081 6.154719 36 H 2.935198 4.255833 5.275947 5.283393 4.285528 37 H 1.085479 2.134455 3.389969 3.871320 3.400687 38 H 2.148744 1.084840 2.155177 3.404764 3.872006 39 H 3.870988 3.405162 2.154588 1.084856 2.148797 40 H 3.393537 3.871585 3.396336 2.145445 1.084398 41 H 8.292360 9.086086 8.717140 7.449690 6.467866 42 H 11.912408 12.913160 12.761100 11.567717 10.446209 43 H 10.996808 12.158912 12.281131 11.249707 9.987381 44 H 7.011479 8.159572 8.470167 7.696987 6.471091 45 H 5.326638 6.418579 6.711341 5.990024 4.805717 46 H 6.442695 7.424630 7.297296 6.134146 4.906623 47 H 6.797023 7.947932 8.093357 7.118637 5.808474 48 H 7.832394 8.930063 8.923693 7.804952 6.525841 26 27 28 29 30 26 C 0.000000 27 C 1.393567 0.000000 28 C 2.406758 1.386299 0.000000 29 C 2.822169 2.428163 1.386472 0.000000 30 C 2.441819 2.787467 2.385022 1.390799 0.000000 31 C 1.395143 2.381349 2.725320 2.393957 1.384336 32 H 5.604437 5.541251 6.369012 7.170867 7.220448 33 H 3.029518 3.436010 3.821312 3.875523 3.508808 34 H 3.190564 3.603033 4.988822 5.869486 5.628214 35 H 2.736209 4.018801 4.973105 5.021174 4.064433 36 H 7.279440 8.319979 9.603586 10.004530 9.163322 37 H 8.313729 9.151036 10.516860 11.133742 10.463840 38 H 10.034455 10.645270 12.030698 12.832547 12.339196 39 H 8.146391 8.220720 9.519533 10.634534 10.584754 40 H 5.893791 6.162323 7.513921 8.504029 8.317655 41 H 2.144413 1.082648 2.149710 3.405285 3.870002 42 H 3.905866 3.402357 2.144594 1.083992 2.166153 43 H 3.408184 3.871208 3.383938 2.166860 1.084363 44 H 2.711403 3.940660 4.866961 4.919165 3.998101 45 H 3.450555 4.468902 5.686582 6.103567 5.403766 46 H 3.336058 3.689762 4.798502 5.509865 5.280043 47 H 4.013790 4.744689 5.677664 6.007399 5.448263 48 H 2.669160 3.193740 3.960041 4.293029 3.913235 31 32 33 34 35 31 C 0.000000 32 H 6.489654 0.000000 33 H 3.059607 4.158785 0.000000 34 H 4.427892 4.808816 4.805180 0.000000 35 H 2.790982 7.112233 4.795392 3.524141 0.000000 36 H 7.799482 8.650230 8.528582 5.295490 5.205256 37 H 9.082915 8.221453 9.201769 5.683041 6.810407 38 H 10.986577 8.906059 10.790137 7.049245 8.935140 39 H 9.424684 7.081055 9.311664 5.000406 8.065471 40 H 7.108640 6.221481 7.420559 2.755579 5.606252 41 H 3.368343 5.146162 3.967439 3.159461 4.507108 42 H 3.389311 7.948297 4.638087 6.922626 6.030097 43 H 2.133263 8.030182 4.073585 6.548144 4.533266 44 H 2.771968 5.158211 2.727831 3.611476 2.608602 45 H 4.085455 4.576230 3.809164 2.519381 3.054064 46 H 4.277299 7.245634 6.129740 2.652544 3.058049 47 H 4.449371 8.494079 6.791887 3.925302 2.524254 48 H 3.108244 7.781411 5.659361 3.749087 2.475266 36 37 38 39 40 36 H 0.000000 37 H 2.318390 0.000000 38 H 4.721516 2.462349 0.000000 39 H 6.297703 4.956097 4.298321 0.000000 40 H 4.752036 4.295146 4.956384 2.478451 0.000000 41 H 8.240706 8.839210 10.128650 7.390988 5.492630 42 H 11.069044 12.217704 13.906394 11.619381 9.530602 43 H 9.653719 11.088588 13.069095 11.536414 9.226552 44 H 5.990282 7.025307 8.966977 8.212441 6.032150 45 H 4.780686 5.437788 7.242011 6.561721 4.494014 46 H 5.821144 6.882946 8.453759 6.356967 4.017671 47 H 5.402579 6.990560 8.883806 7.531548 5.138147 48 H 6.715991 8.116674 9.923768 8.066431 5.679041 41 42 43 44 45 41 H 0.000000 42 H 4.288215 0.000000 43 H 4.953776 2.529704 0.000000 44 H 4.424783 5.915377 4.478503 0.000000 45 H 4.542564 7.159294 6.050818 1.776546 0.000000 46 H 3.520406 6.475335 6.116852 4.755505 4.359254 47 H 4.908264 6.931388 6.032276 4.945959 4.821877 48 H 3.538403 5.198428 4.620722 4.441916 4.728521 46 47 48 46 H 0.000000 47 H 1.778738 0.000000 48 H 1.773228 1.774988 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2353234 0.0734687 0.0655852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.3515066755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.3140890118 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000193 0.000397 0.003040 Rot= 1.000000 0.000157 -0.000028 -0.000155 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76748906 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000205634 0.000329851 0.000427776 2 9 0.000040075 -0.000054243 -0.000054398 3 9 -0.000000123 0.000002510 -0.000015947 4 8 -0.000618093 -0.001346591 0.001919970 5 7 -0.000269946 0.000731192 0.000189718 6 7 0.000207395 -0.000258759 -0.000257792 7 7 -0.000118104 -0.000094581 0.000043632 8 7 0.000946223 0.000489503 -0.000956766 9 7 0.000052708 -0.000029119 0.000048434 10 6 -0.000416290 0.000238388 0.000083893 11 6 0.000444558 -0.000456938 -0.000256069 12 6 0.000186847 -0.000114683 0.000248035 13 6 -0.000546378 0.000148235 -0.000465498 14 6 -0.000025521 0.000106958 0.000368609 15 6 0.000232634 0.000008685 0.000014229 16 6 0.000344697 -0.000842791 0.000299219 17 6 -0.000247987 -0.000067207 -0.000241956 18 6 -0.000064272 0.000251006 -0.000607868 19 6 -0.000000184 0.000006342 0.000002156 20 6 0.000113323 -0.000020870 0.000021404 21 6 0.000058548 -0.000041997 -0.000038158 22 6 0.000029385 -0.000007755 -0.000021387 23 6 -0.000004031 -0.000007165 0.000043710 24 6 -0.000075596 0.000005226 0.000018832 25 6 0.000028070 -0.000018287 0.000069601 26 6 -0.000257710 0.000205928 -0.000119228 27 6 0.000153425 0.000048695 -0.000299653 28 6 0.000014563 0.000006803 -0.000144589 29 6 -0.000018917 -0.000057996 -0.000009415 30 6 0.000071310 -0.000022244 -0.000050764 31 6 0.000067680 0.000263359 -0.000042643 32 1 -0.000015903 0.000010646 0.000009801 33 1 -0.000018051 0.000181890 0.000076705 34 1 0.000301608 0.000376254 -0.000284943 35 1 -0.000127768 0.000103602 0.000058879 36 1 -0.000095217 0.000030944 -0.000074134 37 1 -0.000015852 -0.000020058 -0.000001539 38 1 0.000019469 -0.000011319 -0.000008124 39 1 0.000000089 -0.000005722 0.000027058 40 1 -0.000060729 0.000030381 0.000063180 41 1 0.000013907 -0.000029247 -0.000071054 42 1 -0.000009359 0.000019863 -0.000033190 43 1 -0.000006748 0.000013347 -0.000041501 44 1 0.000027271 0.000014050 0.000058694 45 1 -0.000046479 0.000031054 0.000153108 46 1 -0.000117898 -0.000161342 -0.000123337 47 1 0.000020733 0.000069121 -0.000007790 48 1 0.000008273 -0.000054923 -0.000018900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919970 RMS 0.000301163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001584419 RMS 0.000275814 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.24D-05 DEPred=-6.68D-05 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.23D-01 DXMaxT set to 1.73D-01 ITU= -1 1 0 0 Eigenvalues --- 0.00233 0.00331 0.00493 0.00678 0.00889 Eigenvalues --- 0.01065 0.01170 0.01258 0.01385 0.01540 Eigenvalues --- 0.01694 0.01694 0.01758 0.01804 0.01983 Eigenvalues --- 0.02077 0.02081 0.02118 0.02141 0.02149 Eigenvalues --- 0.02172 0.02183 0.02184 0.02190 0.02213 Eigenvalues --- 0.02215 0.02219 0.02236 0.02242 0.02252 Eigenvalues --- 0.02261 0.02268 0.02274 0.02362 0.02443 Eigenvalues --- 0.02488 0.02541 0.02625 0.04280 0.04605 Eigenvalues --- 0.05047 0.05165 0.05504 0.05588 0.05661 Eigenvalues --- 0.05823 0.06773 0.07563 0.09462 0.12770 Eigenvalues --- 0.15254 0.15994 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16008 0.16109 0.16531 Eigenvalues --- 0.17056 0.18772 0.20767 0.22001 0.22384 Eigenvalues --- 0.22938 0.22989 0.23277 0.23516 0.23724 Eigenvalues --- 0.23871 0.24074 0.24275 0.24664 0.24933 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25212 Eigenvalues --- 0.25460 0.26301 0.28183 0.29207 0.30279 Eigenvalues --- 0.30930 0.32254 0.33492 0.34195 0.34429 Eigenvalues --- 0.34493 0.34550 0.34572 0.34623 0.35336 Eigenvalues --- 0.35417 0.35421 0.35454 0.35489 0.35500 Eigenvalues --- 0.35644 0.35798 0.35832 0.35955 0.35997 Eigenvalues --- 0.36876 0.40737 0.41017 0.41743 0.42438 Eigenvalues --- 0.43140 0.43409 0.45484 0.45514 0.46367 Eigenvalues --- 0.46733 0.46842 0.47051 0.47279 0.47673 Eigenvalues --- 0.47800 0.48175 0.48267 0.49669 0.52125 Eigenvalues --- 0.52933 0.53996 0.54484 0.57572 0.58605 Eigenvalues --- 0.61946 0.63964 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.16054553D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.16830 0.09001 0.39796 0.34373 Iteration 1 RMS(Cart)= 0.02780729 RMS(Int)= 0.00011334 Iteration 2 RMS(Cart)= 0.00023828 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28303 0.00011 0.00107 -0.00124 -0.00018 3.28285 R2 3.24310 -0.00038 -0.00159 0.00160 0.00001 3.24311 R3 2.56055 -0.00007 -0.00007 0.00004 -0.00003 2.56051 R4 2.52867 0.00001 0.00026 -0.00037 -0.00011 2.52857 R5 2.64173 0.00056 0.00059 -0.00028 0.00031 2.64204 R6 1.84027 -0.00044 -0.00048 0.00038 -0.00011 1.84016 R7 2.54692 -0.00010 0.00020 -0.00035 -0.00016 2.54675 R8 2.54715 0.00001 -0.00037 0.00062 0.00024 2.54739 R9 2.71966 0.00002 0.00013 0.00019 0.00032 2.71997 R10 2.49585 -0.00019 -0.00054 0.00058 0.00005 2.49590 R11 2.56575 -0.00015 -0.00061 0.00059 -0.00000 2.56575 R12 2.48995 -0.00023 -0.00046 0.00046 -0.00000 2.48994 R13 2.46136 -0.00036 -0.00039 0.00043 0.00004 2.46140 R14 2.60120 -0.00012 0.00013 -0.00018 -0.00005 2.60115 R15 2.19521 0.00008 0.00007 -0.00007 0.00001 2.19521 R16 2.04341 -0.00001 0.00004 -0.00007 -0.00003 2.04338 R17 2.04369 0.00002 0.00009 -0.00014 -0.00004 2.04365 R18 2.93121 0.00043 -0.00066 0.00210 0.00144 2.93265 R19 2.06353 -0.00003 0.00018 -0.00021 -0.00003 2.06350 R20 2.06254 0.00014 0.00075 -0.00073 0.00002 2.06257 R21 2.95349 -0.00083 -0.00059 0.00009 -0.00050 2.95299 R22 2.87316 0.00097 0.00202 -0.00089 0.00113 2.87429 R23 2.89369 0.00019 0.00079 -0.00051 0.00028 2.89397 R24 2.83728 -0.00098 -0.00019 -0.00054 -0.00073 2.83655 R25 2.06653 0.00015 0.00108 -0.00137 -0.00028 2.06624 R26 2.06373 -0.00003 0.00011 -0.00015 -0.00005 2.06368 R27 2.06578 -0.00006 0.00014 -0.00026 -0.00012 2.06566 R28 2.06544 0.00000 -0.00016 0.00017 0.00001 2.06545 R29 2.59067 0.00041 0.00022 -0.00003 0.00019 2.59086 R30 2.04177 -0.00002 -0.00012 0.00013 0.00001 2.04178 R31 2.77335 0.00029 0.00102 -0.00094 0.00008 2.77343 R32 2.70161 0.00008 0.00020 -0.00016 0.00003 2.70165 R33 2.64765 0.00002 0.00011 -0.00013 -0.00002 2.64764 R34 2.64705 -0.00007 -0.00032 0.00040 0.00008 2.64713 R35 2.61628 0.00005 -0.00000 0.00006 0.00006 2.61634 R36 2.05126 0.00001 0.00004 -0.00005 -0.00001 2.05125 R37 2.64793 -0.00007 -0.00006 -0.00001 -0.00007 2.64786 R38 2.05005 -0.00001 -0.00002 0.00001 -0.00001 2.05004 R39 2.64602 -0.00002 -0.00006 0.00006 -0.00000 2.64602 R40 2.61808 0.00005 0.00012 -0.00009 0.00003 2.61812 R41 2.05008 -0.00001 -0.00000 -0.00001 -0.00001 2.05007 R42 2.04922 -0.00007 -0.00002 -0.00005 -0.00008 2.04914 R43 2.63346 0.00050 0.00108 -0.00094 0.00013 2.63359 R44 2.63644 0.00017 0.00002 0.00029 0.00030 2.63674 R45 2.61972 0.00014 0.00013 -0.00001 0.00012 2.61984 R46 2.04591 -0.00000 0.00021 -0.00027 -0.00007 2.04584 R47 2.62005 -0.00008 -0.00009 -0.00001 -0.00010 2.61995 R48 2.62823 -0.00006 -0.00013 0.00008 -0.00004 2.62818 R49 2.04845 0.00004 0.00012 -0.00011 0.00001 2.04846 R50 2.61602 0.00013 0.00019 -0.00009 0.00010 2.61611 R51 2.04915 0.00003 0.00012 -0.00012 0.00001 2.04916 A1 1.56322 -0.00054 -0.00092 0.00057 -0.00035 1.56287 A2 1.86119 0.00023 0.00407 -0.00410 -0.00002 1.86116 A3 1.91577 -0.00001 -0.00018 -0.00004 -0.00018 1.91558 A4 2.10167 -0.00019 -0.00068 0.00039 -0.00021 2.10146 A5 2.26256 0.00020 0.00193 -0.00216 -0.00015 2.26241 A6 1.78354 -0.00008 -0.00020 0.00030 0.00008 1.78362 A7 1.78415 -0.00003 -0.00006 -0.00012 -0.00018 1.78398 A8 1.96380 -0.00081 -0.00198 0.00149 -0.00050 1.96331 A9 2.01387 0.00012 0.00030 -0.00022 0.00009 2.01396 A10 2.12038 -0.00006 -0.00032 0.00036 0.00004 2.12042 A11 2.14890 -0.00005 0.00004 -0.00016 -0.00012 2.14879 A12 1.92741 -0.00000 0.00013 0.00005 0.00016 1.92758 A13 2.14346 0.00008 0.00143 -0.00175 -0.00031 2.14315 A14 2.21230 -0.00007 -0.00155 0.00170 0.00016 2.21246 A15 1.94982 0.00041 0.00425 -0.00335 0.00091 1.95073 A16 1.91308 -0.00021 -0.00286 0.00313 0.00028 1.91336 A17 1.85549 -0.00009 0.00046 -0.00092 -0.00045 1.85504 A18 1.92708 -0.00012 -0.00150 0.00147 -0.00003 1.92705 A19 1.91573 -0.00000 0.00049 -0.00089 -0.00040 1.91534 A20 1.90081 0.00001 -0.00090 0.00054 -0.00036 1.90045 A21 1.91951 0.00000 0.00166 -0.00243 -0.00075 1.91877 A22 1.92974 -0.00087 -0.00253 -0.00060 -0.00313 1.92661 A23 1.86620 0.00068 0.00239 -0.00074 0.00166 1.86787 A24 1.91881 0.00026 -0.00508 0.00565 0.00056 1.91938 A25 1.90387 -0.00028 0.00283 -0.00285 -0.00003 1.90385 A26 1.92492 0.00022 0.00102 0.00071 0.00172 1.92664 A27 1.93608 0.00055 0.00246 -0.00286 -0.00039 1.93569 A28 1.92516 -0.00122 -0.00289 0.00003 -0.00286 1.92230 A29 1.88550 0.00027 0.00202 -0.00103 0.00099 1.88650 A30 1.91612 0.00013 -0.00258 0.00281 0.00025 1.91637 A31 1.90869 -0.00032 -0.00021 0.00103 0.00083 1.90952 A32 1.89144 0.00060 0.00123 0.00002 0.00125 1.89268 A33 1.91365 0.00034 0.00257 -0.00252 0.00005 1.91370 A34 1.93288 -0.00013 -0.00153 0.00166 0.00013 1.93300 A35 1.92632 0.00004 0.00183 -0.00212 -0.00028 1.92604 A36 1.90193 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-0.00003 2.09195 A55 2.10268 0.00001 -0.00007 0.00014 0.00008 2.10276 A56 2.08847 -0.00003 -0.00017 0.00012 -0.00005 2.08842 A57 2.09446 0.00004 0.00032 -0.00035 -0.00002 2.09443 A58 2.09809 0.00005 0.00029 -0.00029 0.00001 2.09809 A59 2.09064 -0.00009 -0.00062 0.00063 0.00002 2.09065 A60 2.09289 0.00006 0.00036 -0.00034 0.00001 2.09290 A61 2.08897 -0.00006 -0.00031 0.00026 -0.00005 2.08892 A62 2.10133 -0.00000 -0.00004 0.00008 0.00004 2.10137 A63 2.10725 0.00005 0.00027 -0.00027 0.00000 2.10726 A64 2.07951 -0.00009 -0.00036 0.00027 -0.00009 2.07942 A65 2.09641 0.00003 0.00008 0.00000 0.00009 2.09650 A66 2.09781 0.00026 0.00095 -0.00109 -0.00013 2.09768 A67 2.13778 0.00010 0.00034 0.00003 0.00039 2.13817 A68 2.04696 -0.00036 -0.00106 0.00070 -0.00035 2.04661 A69 2.09342 0.00015 0.00065 -0.00045 0.00019 2.09361 A70 2.08509 -0.00001 -0.00052 0.00064 0.00012 2.08520 A71 2.10459 -0.00014 -0.00009 -0.00023 -0.00031 2.10428 A72 2.07354 0.00001 -0.00011 0.00020 0.00010 2.07364 A73 2.07581 -0.00002 0.00021 -0.00034 -0.00013 2.07567 A74 2.13384 0.00001 -0.00010 0.00013 0.00003 2.13387 A75 2.06571 -0.00002 -0.00027 0.00021 -0.00006 2.06565 A76 2.09402 0.00003 0.00083 -0.00100 -0.00017 2.09385 A77 2.12346 -0.00000 -0.00056 0.00079 0.00022 2.12368 A78 2.08095 0.00011 0.00038 -0.00032 0.00006 2.08101 A79 2.12413 -0.00009 -0.00077 0.00080 0.00003 2.12416 A80 2.07811 -0.00002 0.00039 -0.00048 -0.00009 2.07802 A81 2.08499 -0.00006 -0.00083 0.00113 0.00031 2.08530 A82 2.05264 -0.00006 0.00048 -0.00094 -0.00045 2.05219 A83 2.14549 0.00012 0.00040 -0.00027 0.00012 2.14561 A84 3.13970 0.00000 -0.00004 0.00019 0.00015 3.13984 A85 3.14466 -0.00000 -0.00007 -0.00006 -0.00014 3.14453 D1 0.00405 -0.00020 -0.00521 -0.00053 -0.00573 -0.00167 D2 3.13026 -0.00008 -0.00136 0.00067 -0.00070 3.12956 D3 0.00458 0.00016 0.00383 0.00086 0.00470 0.00928 D4 -3.10988 0.00006 0.00179 0.00057 0.00236 -3.10752 D5 1.17420 -0.00029 0.00547 -0.01081 -0.00533 1.16887 D6 -0.94812 -0.00005 0.01240 -0.01588 -0.00349 -0.95161 D7 -3.04404 -0.00023 0.01115 -0.01595 -0.00480 -3.04884 D8 0.00575 0.00021 0.00158 0.00207 0.00364 0.00940 D9 3.06964 0.00017 0.01730 -0.02004 -0.00270 3.06694 D10 -0.00839 -0.00018 -0.00089 -0.00232 -0.00321 -0.01160 D11 3.12801 0.00004 0.00328 -0.00337 -0.00009 3.12792 D12 -3.06295 -0.00011 -0.01840 0.02228 0.00390 -3.05905 D13 0.07346 0.00011 -0.01423 0.02124 0.00702 0.08047 D14 -1.59102 -0.00007 -0.00519 0.00628 0.00109 -1.58992 D15 2.55038 -0.00004 -0.00417 0.00449 0.00032 2.55069 D16 0.49853 0.00010 -0.00191 0.00274 0.00084 0.49937 D17 1.45557 -0.00013 0.01395 -0.02061 -0.00667 1.44891 D18 -0.68622 -0.00011 0.01497 -0.02241 -0.00744 -0.69366 D19 -2.73807 0.00004 0.01724 -0.02415 -0.00692 -2.74498 D20 -0.00149 -0.00018 -0.00183 -0.00124 -0.00306 -0.00455 D21 3.13095 -0.00007 0.00077 -0.00236 -0.00159 3.12936 D22 -0.00332 0.00008 0.00133 -0.00009 0.00124 -0.00208 D23 -3.13559 -0.00004 -0.00131 0.00106 -0.00026 -3.13585 D24 0.00685 0.00006 -0.00022 0.00143 0.00121 0.00806 D25 -3.12930 -0.00016 -0.00459 0.00254 -0.00206 -3.13136 D26 -0.01160 0.00019 0.00507 0.00002 0.00510 -0.00650 D27 -3.13759 0.00004 0.00123 -0.00125 -0.00002 -3.13761 D28 0.01542 -0.00007 -0.00204 0.00067 -0.00137 0.01405 D29 -3.13796 -0.00009 -0.00480 0.00325 -0.00154 -3.13950 D30 0.87852 0.00064 0.01731 -0.01931 -0.00200 0.87652 D31 3.00735 -0.00027 0.01192 -0.01795 -0.00603 3.00132 D32 -1.16305 -0.00002 0.01179 -0.01536 -0.00357 -1.16662 D33 3.01231 0.00057 0.01555 -0.01658 -0.00103 3.01127 D34 -1.14205 -0.00035 0.01016 -0.01522 -0.00506 -1.14711 D35 0.97074 -0.00010 0.01003 -0.01263 -0.00260 0.96814 D36 -1.17518 0.00050 0.01381 -0.01555 -0.00175 -1.17693 D37 0.95365 -0.00041 0.00842 -0.01419 -0.00577 0.94788 D38 3.06644 -0.00016 0.00828 -0.01160 -0.00332 3.06312 D39 -0.99872 -0.00049 -0.01920 -0.00237 -0.02157 -1.02029 D40 1.12823 -0.00079 -0.02273 -0.00072 -0.02346 1.10477 D41 -3.09051 -0.00060 -0.02170 -0.00129 -0.02299 -3.11350 D42 -3.12145 -0.00010 -0.01629 -0.00268 -0.01896 -3.14041 D43 -0.99451 -0.00039 -0.01982 -0.00103 -0.02085 -1.01535 D44 1.06995 -0.00021 -0.01879 -0.00160 -0.02038 1.04957 D45 1.06163 -0.00006 -0.01719 -0.00321 -0.02039 1.04124 D46 -3.09461 -0.00035 -0.02071 -0.00156 -0.02227 -3.11689 D47 -1.03016 -0.00016 -0.01968 -0.00213 -0.02181 -1.05197 D48 -0.04257 -0.00015 0.00754 0.00278 0.01032 -0.03225 D49 3.13821 -0.00017 -0.00105 0.01414 0.01310 -3.13188 D50 2.03255 0.00009 0.01241 -0.00205 0.01035 2.04290 D51 -1.06986 0.00006 0.00382 0.00930 0.01313 -1.05673 D52 -2.14158 0.00037 0.00856 0.00355 0.01211 -2.12947 D53 1.03920 0.00034 -0.00002 0.01491 0.01489 1.05409 D54 0.99729 -0.00047 -0.00281 0.00239 -0.00042 0.99687 D55 3.09671 -0.00047 -0.00416 0.00408 -0.00008 3.09663 D56 -1.08759 -0.00054 -0.00590 0.00585 -0.00004 -1.08763 D57 -1.13493 0.00061 0.00093 0.00235 0.00327 -1.13166 D58 0.96449 0.00061 -0.00042 0.00404 0.00362 0.96811 D59 3.06337 0.00054 -0.00216 0.00581 0.00365 3.06702 D60 3.07518 -0.00000 0.00108 0.00002 0.00110 3.07628 D61 -1.10858 -0.00000 -0.00027 0.00171 0.00144 -1.10714 D62 0.99030 -0.00008 -0.00201 0.00348 0.00148 0.99178 D63 2.35900 -0.00009 0.00342 -0.00485 -0.00143 2.35757 D64 -0.79958 0.00008 0.00764 -0.00351 0.00414 -0.79544 D65 -1.78548 -0.00011 0.00291 -0.00654 -0.00364 -1.78912 D66 1.33912 0.00005 0.00713 -0.00520 0.00193 1.34105 D67 0.29818 -0.00006 0.00191 -0.00364 -0.00173 0.29645 D68 -2.86039 0.00010 0.00613 -0.00230 0.00383 -2.85656 D69 -0.01204 -0.00010 -0.00192 -0.00104 -0.00296 -0.01500 D70 -3.14084 -0.00008 0.00102 -0.00380 -0.00278 3.13957 D71 3.09986 0.00001 0.00026 -0.00066 -0.00040 3.09946 D72 -0.02894 0.00003 0.00320 -0.00342 -0.00021 -0.02916 D73 2.86669 0.00005 -0.00209 0.00481 0.00272 2.86942 D74 -0.27430 0.00003 -0.00374 0.00622 0.00248 -0.27183 D75 -0.28832 0.00003 -0.00518 0.00772 0.00253 -0.28579 D76 2.85387 0.00001 -0.00684 0.00912 0.00228 2.85615 D77 3.12909 -0.00002 -0.00190 0.00213 0.00023 3.12932 D78 -0.03541 -0.00000 -0.00169 0.00211 0.00041 -0.03499 D79 -0.01309 0.00001 -0.00026 0.00074 0.00048 -0.01262 D80 3.10559 0.00002 -0.00006 0.00072 0.00066 3.10625 D81 -3.13247 0.00002 0.00204 -0.00220 -0.00016 -3.13263 D82 0.00334 0.00002 0.00187 -0.00212 -0.00025 0.00308 D83 0.00971 -0.00000 0.00043 -0.00083 -0.00040 0.00931 D84 -3.13767 -0.00001 0.00026 -0.00075 -0.00049 -3.13817 D85 0.00678 -0.00001 -0.00003 -0.00018 -0.00020 0.00658 D86 3.13766 -0.00000 -0.00002 0.00001 -0.00002 3.13764 D87 -3.11214 -0.00002 -0.00023 -0.00015 -0.00038 -3.11252 D88 0.01874 -0.00001 -0.00023 0.00003 -0.00020 0.01854 D89 3.14140 -0.00000 -0.00009 0.00014 0.00005 3.14145 D90 0.00305 -0.00000 0.00015 -0.00030 -0.00015 0.00290 D91 0.01043 -0.00001 -0.00009 -0.00004 -0.00013 0.01030 D92 -3.12791 -0.00001 0.00015 -0.00048 -0.00034 -3.12825 D93 3.13846 0.00001 0.00026 -0.00023 0.00002 3.13848 D94 -0.00115 0.00000 0.00029 -0.00033 -0.00003 -0.00119 D95 -0.00639 0.00001 0.00002 0.00020 0.00023 -0.00616 D96 3.13719 0.00000 0.00006 0.00011 0.00017 3.13736 D97 -0.00008 -0.00001 -0.00032 0.00037 0.00005 -0.00002 D98 -3.13582 -0.00000 -0.00014 0.00029 0.00015 -3.13567 D99 3.13952 -0.00000 -0.00035 0.00046 0.00011 3.13964 D100 0.00378 0.00000 -0.00017 0.00038 0.00020 0.00398 D101 -3.10556 -0.00007 -0.00928 0.01104 0.00175 -3.10380 D102 0.02194 -0.00001 -0.00556 0.00752 0.00196 0.02389 D103 -0.00116 -0.00004 -0.00112 0.00025 -0.00087 -0.00202 D104 3.12634 0.00002 0.00260 -0.00327 -0.00066 3.12568 D105 -0.02550 0.00001 0.00423 -0.00477 -0.00054 -0.02604 D106 3.10336 0.00007 0.00995 -0.01222 -0.00226 3.10110 D107 -3.12899 -0.00003 -0.00415 0.00631 0.00216 -3.12683 D108 -0.00012 0.00003 0.00157 -0.00114 0.00043 0.00031 D109 3.14132 0.00003 0.00086 -0.00025 0.00061 -3.14126 D110 0.00178 0.00002 -0.00008 0.00077 0.00069 0.00246 D111 0.01398 -0.00003 -0.00290 0.00330 0.00040 0.01438 D112 -3.12556 -0.00004 -0.00385 0.00432 0.00048 -3.12508 D113 -3.14058 -0.00000 -0.00003 0.00009 0.00006 -3.14052 D114 -0.00140 -0.00001 0.00001 -0.00026 -0.00025 -0.00165 D115 -0.00104 0.00001 0.00091 -0.00093 -0.00002 -0.00106 D116 3.13814 0.00000 0.00095 -0.00129 -0.00033 3.13781 D117 -0.00026 -0.00002 -0.00048 0.00006 -0.00042 -0.00068 D118 3.14023 0.00001 0.00067 -0.00113 -0.00046 3.13977 D119 -3.13940 -0.00001 -0.00053 0.00043 -0.00010 -3.13950 D120 0.00109 0.00001 0.00062 -0.00077 -0.00014 0.00095 D121 3.12993 0.00005 0.00484 -0.00632 -0.00148 3.12845 D122 0.00084 -0.00000 -0.00077 0.00099 0.00022 0.00106 D123 -0.01059 0.00003 0.00372 -0.00516 -0.00144 -0.01203 D124 -3.13968 -0.00003 -0.00190 0.00215 0.00026 -3.13942 Item Value Threshold Converged? Maximum Force 0.001584 0.000002 NO RMS Force 0.000276 0.000001 NO Maximum Displacement 0.118862 0.000006 NO RMS Displacement 0.027876 0.000004 NO Predicted change in Energy=-5.470130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993472 7.929285 6.656178 2 9 0 -2.044226 10.801981 2.831984 3 9 0 2.370672 9.502753 -0.027239 4 8 0 1.058639 8.406586 4.436596 5 7 0 1.110764 11.120810 5.116555 6 7 0 2.074344 10.818742 6.009036 7 7 0 2.798767 12.398652 4.558218 8 7 0 -0.508540 7.368799 6.473796 9 7 0 3.800049 4.346534 11.985905 10 6 0 3.061099 11.612314 5.633532 11 6 0 1.562735 12.055702 4.256989 12 6 0 -0.133372 10.397037 5.114820 13 6 0 -0.082907 9.168008 4.168612 14 6 0 -1.370397 8.301268 4.350347 15 6 0 -1.342030 7.080161 3.426573 16 6 0 -1.496241 7.855814 5.778229 17 6 0 -2.207398 7.257752 8.025998 18 6 0 -0.882765 7.031000 7.754623 19 6 0 3.009186 4.806839 11.270292 20 6 0 0.115113 6.469115 8.672489 21 6 0 -0.115708 6.410448 10.053167 22 6 0 0.827569 5.864802 10.907197 23 6 0 2.032952 5.370752 10.391160 24 6 0 2.278277 5.434927 9.014099 25 6 0 1.326372 5.979299 8.167339 26 6 0 0.031796 9.651554 2.731084 27 6 0 1.158969 9.337707 1.973980 28 6 0 1.279060 9.818509 0.679220 29 6 0 0.308607 10.616573 0.093152 30 6 0 -0.820483 10.938474 0.838666 31 6 0 -0.938110 10.454980 2.130535 32 1 0 4.004810 11.628609 6.161144 33 1 0 0.963264 12.443046 3.444500 34 1 0 0.939792 8.029723 5.326587 35 1 0 -2.235634 8.922890 4.104389 36 1 0 -2.753277 7.046890 8.934266 37 1 0 -1.033337 6.814209 10.469330 38 1 0 0.644903 5.825382 11.975815 39 1 0 3.213738 5.055536 8.616768 40 1 0 1.510567 6.025651 7.099746 41 1 0 1.940871 8.728917 2.409932 42 1 0 0.442343 10.975083 -0.921066 43 1 0 -1.611973 11.559953 0.434738 44 1 0 -0.946665 11.066316 4.826735 45 1 0 -0.295863 10.065188 6.141837 46 1 0 -0.443709 6.491347 3.623800 47 1 0 -2.221696 6.451716 3.588174 48 1 0 -1.326816 7.395378 2.380137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876260 0.000000 3 F 8.713089 5.417978 0.000000 4 O 4.644778 4.235620 4.780046 0.000000 5 N 5.422272 3.908309 5.537517 2.798584 0.000000 6 N 5.869456 5.201592 6.185165 3.053313 1.347685 7 N 7.610960 5.383663 5.440213 4.356539 2.189514 8 N 2.553878 5.235252 7.423415 2.771865 4.306023 9 N 9.348477 12.634184 13.150869 8.999523 10.015540 10 C 7.160191 5.879597 6.080400 3.964744 2.076691 11 C 6.598670 4.075859 5.052220 3.688146 1.348018 12 C 4.079922 3.004444 5.788848 2.417184 1.439349 13 C 4.024153 2.881530 4.872092 1.398108 2.477273 14 C 2.844223 3.002172 5.882383 2.432848 3.833152 15 C 3.725402 3.833870 5.619780 2.922801 5.019869 16 C 1.737209 4.202445 7.167209 2.937812 4.230188 17 C 1.716180 6.290148 9.531704 4.987045 5.865005 18 C 2.543340 6.308856 8.789301 4.082963 5.259288 19 C 8.189726 11.518843 12.251266 7.966317 9.018798 20 C 3.982576 7.586038 9.485557 4.752560 5.939214 21 C 4.704033 8.668923 10.833238 6.075321 6.932668 22 C 6.077302 9.891006 11.626597 6.955769 7.825430 23 C 6.764697 10.161829 11.212963 6.754436 7.857166 24 C 6.290703 9.257853 9.914714 5.592120 6.991652 25 C 4.974646 7.942620 8.980891 4.458906 5.982383 26 C 5.246410 2.375612 3.619507 2.348004 3.002225 27 C 6.414780 3.625015 2.345281 2.634679 3.613524 28 C 7.586022 4.079932 1.338060 4.019949 4.627553 29 C 7.822951 3.615440 2.346743 4.930731 5.111975 30 C 6.900765 2.342968 3.604797 4.784001 4.697158 31 C 5.575400 1.354966 4.063345 3.674350 3.682055 32 H 7.931331 6.953952 6.744313 4.694190 3.118417 33 H 6.807692 3.480412 4.762258 4.157687 2.136781 34 H 4.153127 4.776277 5.734169 0.973773 3.102928 35 H 2.841337 2.277419 6.214874 3.350995 4.129614 36 H 2.454791 7.200091 10.611065 6.050497 6.789887 37 H 4.430085 8.674865 11.357531 6.580722 7.196957 38 H 6.779581 10.752097 12.671805 7.979574 8.678020 39 H 7.115603 9.702141 9.757426 5.774757 7.311740 40 H 4.909882 7.325550 7.976462 3.600758 5.482110 41 H 6.558792 4.511843 2.592944 2.233741 3.706216 42 H 8.859816 4.505372 2.585563 5.973403 6.076256 43 H 7.334617 2.551108 4.506325 5.752457 5.433742 44 H 4.168602 2.292060 6.083627 3.353747 2.078457 45 H 3.479040 3.815071 6.744201 2.737423 2.035717 46 H 4.214768 4.665854 5.506305 2.566286 5.106528 47 H 3.491632 4.419064 6.593170 3.911769 5.936470 48 H 4.620316 3.510526 4.889572 3.307863 5.225765 6 7 8 9 10 6 N 0.000000 7 N 2.264019 0.000000 8 N 4.334673 6.317210 0.000000 9 N 8.977221 11.000441 7.621114 0.000000 10 C 1.320775 1.357735 5.608546 9.679372 0.000000 11 C 2.204877 1.317622 5.583142 11.143293 2.082440 12 C 2.418980 3.593564 3.340328 9.964547 3.456965 13 C 3.281130 4.346596 2.955028 9.971661 4.243276 14 C 4.577681 5.849247 2.474133 10.033702 5.678710 15 C 5.684867 6.834703 3.172316 10.352578 6.693177 16 C 4.645566 6.369686 1.302517 8.882622 5.907756 17 C 5.923014 7.969695 2.303862 7.761796 7.241766 18 C 5.112588 7.251371 1.376470 6.858487 6.406367 19 C 8.043489 10.135672 6.476451 1.161657 8.836869 20 C 5.463682 7.699912 2.456141 5.390995 6.660826 21 C 6.370587 8.634073 3.726212 4.829945 7.528924 22 C 7.077284 9.321285 4.868494 3.507761 8.113821 23 C 6.991803 9.165210 5.079086 2.591305 7.915125 24 C 6.169072 8.283674 4.237848 3.511697 7.085277 25 C 5.351443 7.510113 2.857570 4.833885 6.415631 26 C 4.034761 4.305937 4.417106 11.313473 4.630924 27 C 4.394662 4.328580 5.187054 11.494597 4.710016 28 C 5.480866 4.900334 6.540161 12.811675 5.562248 29 C 6.177086 5.414196 7.206135 13.890325 6.266061 30 C 5.926811 5.391304 6.677917 13.750052 6.205762 31 C 4.924426 4.861662 5.345368 12.525637 5.440963 32 H 2.098981 2.148692 6.214021 9.327293 1.081309 33 H 3.232601 2.147420 6.090223 12.106050 3.143706 34 H 3.087324 4.809753 1.962288 8.129789 4.174819 35 H 5.079158 6.134499 3.318454 10.931184 6.134057 36 H 6.788944 8.866586 3.346099 7.716897 8.095982 37 H 6.751902 8.989565 4.067834 5.634806 7.948029 38 H 7.910713 10.142374 5.829647 3.484542 8.919144 39 H 6.427521 8.400321 4.878409 3.492496 7.205160 40 H 4.947849 6.980972 2.504527 5.651169 5.980362 41 H 4.163981 4.337981 4.936044 10.693974 4.467716 42 H 7.121390 6.132034 8.282116 14.893010 7.087080 43 H 6.723922 6.095993 7.433273 14.654448 6.990551 44 H 3.253556 3.984405 4.071411 10.905984 4.124465 45 H 2.490654 4.186841 2.725058 9.145088 3.731108 46 H 5.545835 6.803164 2.982717 9.619485 6.522806 47 H 6.586915 7.842964 3.478902 10.545856 7.663105 48 H 6.037898 6.840850 4.174724 11.307120 6.900792 11 12 13 14 15 11 C 0.000000 12 C 2.522662 0.000000 13 C 3.324864 1.551892 0.000000 14 C 4.765266 2.550863 1.562657 0.000000 15 C 5.820933 3.913145 2.548553 1.531426 0.000000 16 C 5.413923 2.958942 2.512017 1.501037 2.481069 17 C 7.172145 4.757274 4.800205 3.911510 4.683493 18 C 6.592537 4.342852 4.250418 3.666124 4.352627 19 C 10.189438 8.889085 8.889021 8.903787 9.253379 20 C 7.266513 5.305406 5.254345 4.923865 5.478712 21 C 8.263277 6.346691 6.498708 6.137720 6.772307 22 C 9.115535 7.417290 7.559673 7.332101 7.883146 23 C 9.085027 7.602386 7.590528 7.527426 7.925785 24 C 8.183933 6.755958 6.556663 6.578702 6.858124 25 C 7.229757 5.564633 5.305068 5.218576 5.550418 26 C 3.232968 2.503042 1.521006 2.532080 2.997193 27 C 3.572486 3.557696 2.527344 3.622019 3.668997 28 C 4.229177 4.690864 3.801837 4.774810 4.681518 29 C 4.580554 5.045859 4.342926 5.128684 5.132495 30 C 4.314263 4.364719 3.842800 4.425965 4.675024 31 C 3.652170 3.091426 2.557622 3.122965 3.637618 32 H 3.126010 4.442534 5.170509 6.575943 7.533588 33 H 1.081453 2.859848 3.513500 4.839510 5.837400 34 H 4.211960 2.607816 1.918987 2.522648 3.117440 35 H 4.925993 2.759273 2.167589 1.093409 2.157223 36 H 8.098956 5.716254 5.860160 4.949559 5.685720 37 H 8.532644 6.505181 6.792844 6.306101 7.054534 38 H 9.961906 8.281244 8.523806 8.266754 8.866336 39 H 8.410458 7.210993 6.896839 7.053469 7.196684 40 H 6.666746 5.074592 4.583133 4.586675 4.768806 41 H 3.823886 3.794935 2.716880 3.861682 3.811744 42 H 5.406965 6.090772 5.426438 6.182483 6.103799 43 H 4.993410 5.043987 4.690550 5.099939 5.393744 44 H 2.756916 1.091958 2.186955 2.837601 4.243370 45 H 3.311976 1.091463 2.178049 2.734131 4.168634 46 H 5.948848 4.192119 2.755270 2.159267 1.092055 47 H 6.795138 4.717765 3.505649 2.174042 1.093101 48 H 5.795749 4.232347 2.808589 2.168931 1.092987 16 17 18 19 20 16 C 0.000000 17 C 2.432260 0.000000 18 C 2.227736 1.371026 0.000000 19 C 7.730322 6.614013 5.696851 0.000000 20 C 3.591120 2.536525 1.467636 4.229350 0.000000 21 C 4.719116 3.033564 2.501353 3.717246 1.401068 22 C 5.972481 4.410515 3.771469 2.451648 2.422128 23 C 6.317426 5.209159 4.267219 1.429651 2.799703 24 C 5.529786 4.941692 3.758446 2.453392 2.421883 25 C 4.146842 3.760579 2.481269 3.719522 1.400802 26 C 3.852878 6.227390 5.739309 10.259346 6.740561 27 C 4.870160 7.230876 6.550223 10.505879 7.361283 28 C 6.128161 8.525726 7.906012 11.844027 8.744459 29 C 6.572623 8.974520 8.542473 12.883113 9.531206 30 C 5.861632 8.193228 7.943721 12.691814 9.067486 31 C 4.513628 6.825675 6.584608 11.446301 7.732630 32 H 6.681479 7.821355 6.896780 8.580863 6.932314 33 H 5.704222 7.611208 7.160672 11.123870 7.983676 34 H 2.483643 4.217531 3.196017 7.070856 3.782943 35 H 2.118276 4.260574 4.328246 9.787756 5.693379 36 H 3.492144 1.080462 2.211475 6.609147 2.937688 37 H 4.827593 2.746821 2.727509 4.584001 2.160246 38 H 6.864199 5.078224 4.648198 2.669274 3.406909 39 H 6.171124 5.881112 4.628941 2.672991 3.406286 40 H 3.759893 4.024833 2.677243 4.596174 2.148830 41 H 4.890958 7.135311 6.278660 9.748332 6.903602 42 H 7.639927 10.044383 9.621813 13.901983 10.604109 43 H 6.502840 8.745895 8.638511 13.578251 9.836666 44 H 3.393331 5.131266 4.986019 9.815765 6.086991 45 H 2.540561 3.884035 3.485947 8.054479 4.416429 46 H 2.758832 4.803886 4.188997 8.557388 5.079570 47 H 2.700762 4.510452 4.414476 9.438362 5.595645 48 H 3.433326 5.715777 5.405095 10.224299 6.521565 21 22 23 24 25 21 C 0.000000 22 C 1.384510 0.000000 23 C 2.410798 1.401188 0.000000 24 C 2.786121 2.423461 1.400214 0.000000 25 C 2.412848 2.787245 2.411424 1.385448 0.000000 26 C 8.008709 9.045527 9.000370 7.893218 6.686872 27 C 8.687170 9.590269 9.346096 8.126981 7.047314 28 C 10.071303 10.974842 10.708533 9.470187 8.415088 29 C 10.820048 11.823376 11.685075 10.502969 9.366572 30 C 10.291102 11.394452 11.418922 10.330976 9.105595 31 C 8.933235 10.060673 10.144679 9.106565 7.848733 32 H 7.704266 8.114268 7.806538 7.034342 6.566091 33 H 9.012819 9.949048 9.970841 9.047841 8.013556 34 H 5.106535 5.986876 5.823661 4.703430 3.524707 35 H 6.796647 8.063083 8.388206 7.526389 6.153062 36 H 2.934922 4.255848 5.276360 5.284064 4.286195 37 H 1.085475 2.134496 3.389957 3.871292 3.400656 38 H 2.148815 1.084834 2.155110 3.404721 3.872025 39 H 3.870948 3.405110 2.154549 1.084849 2.148831 40 H 3.393455 3.871568 3.396349 2.145479 1.084357 41 H 8.247658 9.035823 8.659431 7.387776 6.409816 42 H 11.898786 12.890740 12.724190 11.522651 10.408577 43 H 11.012284 12.167929 12.276890 11.236344 9.978512 44 H 7.048631 8.196077 8.501788 7.723135 6.496467 45 H 5.356126 6.450891 6.746692 6.026226 4.840330 46 H 6.438236 7.420011 7.292924 6.130298 4.902971 47 H 6.799487 7.950508 8.096365 7.122098 5.812118 48 H 7.830214 8.927193 8.919845 7.800609 6.521993 26 27 28 29 30 26 C 0.000000 27 C 1.393638 0.000000 28 C 2.407008 1.386360 0.000000 29 C 2.822512 2.428194 1.386420 0.000000 30 C 2.442088 2.787405 2.384917 1.390775 0.000000 31 C 1.395303 2.381292 2.725300 2.394024 1.384388 32 H 5.608822 5.556922 6.384173 7.176814 7.217237 33 H 3.028039 3.441491 3.825532 3.872482 3.497980 34 H 3.192401 3.605390 4.991280 5.871885 5.630350 35 H 2.749210 4.029150 4.988686 5.042990 4.090254 36 H 7.281509 8.306570 9.596218 10.014144 9.187974 37 H 8.310565 9.129361 10.498536 11.132110 10.478767 38 H 10.023998 10.613077 11.998345 12.816641 12.342089 39 H 8.117229 8.166132 9.456932 10.583807 10.553804 40 H 5.866783 6.112841 7.460732 8.462484 8.292813 41 H 2.144520 1.082613 2.149551 3.405144 3.869897 42 H 3.906210 3.402329 2.144452 1.083998 2.166270 43 H 3.408397 3.871145 3.383855 2.166859 1.084366 44 H 2.711215 3.944616 4.869574 4.917803 3.992112 45 H 3.451331 4.474014 5.690467 6.103770 5.400137 46 H 3.318126 3.659542 4.765343 5.481692 5.260787 47 H 4.006469 4.729003 5.661502 5.996970 5.445567 48 H 2.656939 3.180682 3.944018 4.275630 3.896927 31 32 33 34 35 31 C 0.000000 32 H 6.485034 0.000000 33 H 3.048628 4.158661 0.000000 34 H 4.429801 4.800292 4.797939 0.000000 35 H 2.815487 7.105934 4.802072 3.517790 0.000000 36 H 7.823085 8.622882 8.548024 5.255480 5.207210 37 H 9.099438 8.192792 9.220545 5.640791 6.812087 38 H 10.994027 8.875630 10.801767 7.011299 8.935961 39 H 9.405480 7.061245 9.294746 4.984166 8.063104 40 H 7.092816 6.204463 7.405628 2.736089 5.603586 41 H 3.368367 5.171039 3.977538 3.161947 4.511320 42 H 3.389458 7.954619 4.635131 6.925010 6.052954 43 H 2.133257 8.021514 4.058370 6.550131 4.561731 44 H 2.764651 5.158869 2.730162 3.609635 2.603363 45 H 4.081049 4.576073 3.809887 2.516862 3.036239 46 H 4.264348 7.253888 6.118369 2.679581 3.058490 47 H 4.449542 8.496456 6.786799 3.937917 2.524554 48 H 3.094279 7.787329 5.644138 3.771136 2.476346 36 37 38 39 40 36 H 0.000000 37 H 2.317058 0.000000 38 H 4.721306 2.462471 0.000000 39 H 6.298537 4.956063 4.298229 0.000000 40 H 4.752763 4.295039 4.956362 2.478562 0.000000 41 H 8.211649 8.801472 10.080484 7.323847 5.430208 42 H 11.080174 12.216040 13.888484 11.562523 9.485326 43 H 9.690835 11.115302 13.083396 11.512626 9.208751 44 H 6.024238 7.065891 9.006099 8.234245 6.050857 45 H 4.790268 5.462594 7.272984 6.598424 4.527542 46 H 5.817540 6.878457 8.448949 6.353597 4.014756 47 H 5.405322 6.992418 8.886068 7.535252 5.142223 48 H 6.716609 8.115351 9.921169 8.061455 5.674645 41 42 43 44 45 41 H 0.000000 42 H 4.287936 0.000000 43 H 4.953672 2.529919 0.000000 44 H 4.431956 5.913956 4.469446 0.000000 45 H 4.551452 7.159431 6.044621 1.776315 0.000000 46 H 3.488039 6.445524 6.101289 4.757137 4.374323 47 H 4.888851 6.920347 6.034070 4.945125 4.825682 48 H 3.529447 5.180941 4.605386 4.427882 4.726641 46 47 48 46 H 0.000000 47 H 1.778786 0.000000 48 H 1.773090 1.775010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2339798 0.0736365 0.0658437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.1023227627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3133.0648892380 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.007790 -0.003469 0.004755 Rot= 1.000000 0.000081 -0.000212 0.000167 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76752847 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000154944 -0.000191061 0.000201889 2 9 -0.000084186 -0.000545032 0.000022155 3 9 0.000072027 -0.000017379 -0.000026908 4 8 -0.000152998 -0.000205513 0.000331244 5 7 -0.000170837 0.000276254 -0.000281224 6 7 0.000150517 0.000053414 0.000068587 7 7 -0.000218178 -0.000112730 0.000106869 8 7 0.000204381 0.000082038 -0.000090046 9 7 0.000036426 -0.000025963 0.000043377 10 6 -0.000300165 0.000004423 -0.000056141 11 6 0.000223451 -0.000269159 -0.000057168 12 6 0.000017694 -0.000292166 0.000177385 13 6 0.000186387 0.000216259 -0.000221049 14 6 0.000139949 0.000317587 0.000031663 15 6 0.000118818 0.000070494 0.000032300 16 6 0.000267495 -0.000150361 0.000276506 17 6 -0.000014477 0.000139574 -0.000081228 18 6 -0.000181149 0.000180197 -0.000392191 19 6 0.000017480 0.000010867 -0.000005697 20 6 0.000097376 -0.000086693 0.000032386 21 6 0.000059172 -0.000029135 -0.000015403 22 6 -0.000014246 0.000004039 -0.000040495 23 6 0.000008206 -0.000026857 0.000036032 24 6 -0.000072902 0.000022644 0.000017603 25 6 -0.000008208 0.000000792 0.000082378 26 6 -0.000094488 0.000405717 0.000175729 27 6 0.000084177 -0.000031216 -0.000319734 28 6 -0.000054419 -0.000023270 -0.000068638 29 6 -0.000026101 -0.000058500 -0.000031816 30 6 0.000075188 -0.000071726 -0.000032068 31 6 0.000067410 0.000244611 0.000038780 32 1 -0.000000451 -0.000012781 0.000009110 33 1 0.000015786 0.000170703 0.000027109 34 1 0.000242614 -0.000272023 -0.000124557 35 1 -0.000381882 0.000330161 -0.000185846 36 1 -0.000090012 0.000079667 -0.000071010 37 1 -0.000003334 -0.000011363 0.000016491 38 1 0.000009732 -0.000004581 -0.000007180 39 1 -0.000001226 -0.000005115 0.000015108 40 1 -0.000024859 0.000014846 0.000009580 41 1 0.000028741 -0.000024045 0.000023422 42 1 -0.000027044 0.000028342 -0.000030045 43 1 -0.000000479 0.000020619 -0.000033818 44 1 0.000155163 0.000026830 0.000149951 45 1 -0.000079141 -0.000035136 0.000241879 46 1 -0.000046826 -0.000111625 -0.000023864 47 1 0.000000593 0.000010205 0.000012948 48 1 -0.000076231 -0.000096853 0.000015646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545032 RMS 0.000145389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640009 RMS 0.000139965 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities printed in internal units (Hartrees-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= -3.94D-05 DEPred=-5.47D-05 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 2.9017D-01 2.2900D-01 Trust test= 7.20D-01 RLast= 7.63D-02 DXMaxT set to 2.29D-01 ITU= 1 -1 1 0 0 Eigenvalues --- 0.00215 0.00330 0.00598 0.00738 0.00870 Eigenvalues --- 0.01098 0.01173 0.01321 0.01441 0.01570 Eigenvalues --- 0.01694 0.01694 0.01785 0.01804 0.02022 Eigenvalues --- 0.02077 0.02081 0.02141 0.02148 0.02153 Eigenvalues --- 0.02183 0.02184 0.02187 0.02210 0.02213 Eigenvalues --- 0.02219 0.02228 0.02236 0.02242 0.02253 Eigenvalues --- 0.02264 0.02269 0.02339 0.02381 0.02467 Eigenvalues --- 0.02540 0.02598 0.03016 0.04318 0.04600 Eigenvalues --- 0.05071 0.05472 0.05570 0.05588 0.05684 Eigenvalues --- 0.05837 0.06790 0.07710 0.09522 0.12800 Eigenvalues --- 0.15843 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16030 0.16323 0.16812 Eigenvalues --- 0.17806 0.19068 0.20981 0.22002 0.22384 Eigenvalues --- 0.22963 0.23028 0.23318 0.23586 0.23722 Eigenvalues --- 0.24019 0.24115 0.24478 0.24662 0.24960 Eigenvalues --- 0.24990 0.25000 0.25000 0.25102 0.25248 Eigenvalues --- 0.26140 0.27146 0.27696 0.29198 0.30296 Eigenvalues --- 0.30911 0.31654 0.33654 0.34424 0.34485 Eigenvalues --- 0.34496 0.34570 0.34625 0.35072 0.35336 Eigenvalues --- 0.35417 0.35421 0.35455 0.35485 0.35502 Eigenvalues --- 0.35650 0.35800 0.35832 0.35954 0.36104 Eigenvalues --- 0.36656 0.40777 0.41018 0.41737 0.42437 Eigenvalues --- 0.43128 0.43462 0.45486 0.45514 0.46343 Eigenvalues --- 0.46736 0.47028 0.47189 0.47263 0.47661 Eigenvalues --- 0.47797 0.48183 0.48246 0.49704 0.52097 Eigenvalues --- 0.52929 0.54001 0.54506 0.57575 0.58582 Eigenvalues --- 0.62167 0.63957 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.96650792D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45249 0.30432 0.26610 -0.01262 -0.01028 Iteration 1 RMS(Cart)= 0.00792529 RMS(Int)= 0.00001962 Iteration 2 RMS(Cart)= 0.00004319 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28285 0.00013 0.00019 0.00018 0.00037 3.28322 R2 3.24311 -0.00037 -0.00013 -0.00054 -0.00066 3.24245 R3 2.56051 -0.00006 0.00001 -0.00005 -0.00004 2.56047 R4 2.52857 0.00008 0.00009 0.00001 0.00010 2.52867 R5 2.64204 0.00037 -0.00013 0.00045 0.00032 2.64236 R6 1.84016 -0.00004 -0.00000 -0.00013 -0.00013 1.84003 R7 2.54675 0.00001 0.00012 -0.00005 0.00007 2.54682 R8 2.54739 -0.00008 -0.00020 0.00008 -0.00013 2.54726 R9 2.71997 -0.00020 -0.00029 0.00021 -0.00008 2.71989 R10 2.49590 -0.00027 -0.00008 -0.00016 -0.00024 2.49566 R11 2.56575 -0.00013 -0.00003 -0.00020 -0.00023 2.56552 R12 2.48994 -0.00024 -0.00004 -0.00017 -0.00021 2.48974 R13 2.46140 -0.00005 -0.00010 -0.00001 -0.00011 2.46129 R14 2.60115 -0.00001 0.00001 0.00003 0.00004 2.60119 R15 2.19521 0.00006 0.00000 0.00003 0.00003 2.19524 R16 2.04338 0.00000 0.00002 -0.00001 0.00001 2.04339 R17 2.04365 0.00003 0.00005 -0.00000 0.00004 2.04369 R18 2.93265 0.00009 -0.00111 0.00100 -0.00011 2.93254 R19 2.06350 -0.00014 0.00002 -0.00007 -0.00005 2.06345 R20 2.06257 0.00025 0.00003 0.00031 0.00035 2.06291 R21 2.95299 -0.00021 0.00003 -0.00030 -0.00027 2.95272 R22 2.87429 0.00025 -0.00063 0.00129 0.00066 2.87495 R23 2.89397 0.00008 -0.00018 0.00044 0.00026 2.89423 R24 2.83655 0.00002 0.00026 -0.00024 0.00002 2.83657 R25 2.06624 0.00053 0.00030 0.00036 0.00065 2.06690 R26 2.06368 0.00002 0.00003 0.00001 0.00004 2.06372 R27 2.06566 -0.00000 0.00008 -0.00004 0.00004 2.06570 R28 2.06545 -0.00004 -0.00000 -0.00006 -0.00007 2.06538 R29 2.59086 0.00008 -0.00007 0.00015 0.00008 2.59094 R30 2.04178 -0.00003 -0.00002 -0.00003 -0.00005 2.04173 R31 2.77343 0.00024 0.00001 0.00041 0.00042 2.77385 R32 2.70165 0.00007 -0.00001 0.00010 0.00009 2.70174 R33 2.64764 0.00002 0.00002 0.00002 0.00004 2.64768 R34 2.64713 -0.00007 -0.00008 -0.00004 -0.00012 2.64701 R35 2.61634 0.00001 -0.00004 0.00004 -0.00000 2.61634 R36 2.05125 0.00000 0.00001 0.00001 0.00001 2.05127 R37 2.64786 -0.00004 0.00004 -0.00007 -0.00003 2.64783 R38 2.05004 -0.00001 0.00001 -0.00002 -0.00001 2.05003 R39 2.64602 -0.00001 -0.00000 -0.00002 -0.00002 2.64600 R40 2.61812 0.00003 -0.00002 0.00006 0.00004 2.61816 R41 2.05007 -0.00000 0.00001 -0.00001 -0.00000 2.05006 R42 2.04914 -0.00001 0.00005 -0.00006 -0.00001 2.04912 R43 2.63359 0.00032 0.00001 0.00043 0.00043 2.63403 R44 2.63674 -0.00022 -0.00023 0.00011 -0.00012 2.63662 R45 2.61984 0.00009 -0.00007 0.00015 0.00008 2.61992 R46 2.04584 0.00004 0.00006 0.00003 0.00009 2.04593 R47 2.61995 0.00003 0.00006 -0.00006 -0.00000 2.61995 R48 2.62818 0.00001 0.00002 -0.00005 -0.00003 2.62816 R49 2.04846 0.00003 0.00000 0.00005 0.00005 2.04851 R50 2.61611 0.00008 -0.00006 0.00014 0.00008 2.61619 R51 2.04916 0.00002 0.00000 0.00005 0.00005 2.04920 A1 1.56287 -0.00010 0.00004 -0.00036 -0.00032 1.56255 A2 1.86116 0.00064 0.00022 0.00166 0.00189 1.86305 A3 1.91558 0.00004 0.00017 -0.00016 0.00002 1.91560 A4 2.10146 -0.00023 0.00008 -0.00044 -0.00036 2.10111 A5 2.26241 0.00019 0.00018 0.00055 0.00073 2.26314 A6 1.78362 -0.00009 -0.00011 -0.00002 -0.00013 1.78349 A7 1.78398 0.00006 0.00013 -0.00011 0.00003 1.78400 A8 1.96331 -0.00031 0.00004 -0.00080 -0.00076 1.96255 A9 2.01396 0.00006 -0.00003 0.00015 0.00012 2.01408 A10 2.12042 -0.00005 -0.00006 -0.00007 -0.00013 2.12029 A11 2.14879 -0.00002 0.00009 -0.00008 0.00001 2.14880 A12 1.92758 -0.00008 -0.00015 0.00010 -0.00005 1.92753 A13 2.14315 0.00015 0.00032 0.00026 0.00058 2.14373 A14 2.21246 -0.00007 -0.00018 -0.00035 -0.00053 2.21193 A15 1.95073 0.00015 -0.00063 0.00192 0.00129 1.95202 A16 1.91336 -0.00018 -0.00047 -0.00069 -0.00116 1.91220 A17 1.85504 -0.00001 0.00052 -0.00031 0.00021 1.85525 A18 1.92705 0.00006 -0.00011 -0.00016 -0.00026 1.92678 A19 1.91534 -0.00000 0.00050 -0.00021 0.00029 1.91563 A20 1.90045 -0.00003 0.00023 -0.00061 -0.00038 1.90007 A21 1.91877 0.00008 0.00044 0.00032 0.00076 1.91953 A22 1.92661 0.00023 0.00166 -0.00192 -0.00026 1.92635 A23 1.86787 -0.00005 -0.00055 0.00145 0.00091 1.86877 A24 1.91938 -0.00048 -0.00062 -0.00160 -0.00222 1.91716 A25 1.90385 0.00042 0.00018 0.00118 0.00136 1.90521 A26 1.92664 -0.00017 -0.00111 0.00068 -0.00043 1.92621 A27 1.93569 0.00023 0.00027 0.00073 0.00100 1.93670 A28 1.92230 -0.00015 0.00113 -0.00182 -0.00069 1.92161 A29 1.88650 -0.00004 -0.00028 0.00062 0.00034 1.88684 A30 1.91637 -0.00004 -0.00053 -0.00019 -0.00072 1.91565 A31 1.90952 -0.00005 -0.00049 0.00038 -0.00011 1.90941 A32 1.89268 0.00004 -0.00012 0.00031 0.00018 1.89287 A33 1.91370 0.00015 0.00021 0.00072 0.00093 1.91463 A34 1.93300 -0.00009 -0.00024 -0.00037 -0.00061 1.93239 A35 1.92604 0.00012 0.00028 0.00040 0.00068 1.92672 A36 1.90212 -0.00006 -0.00024 -0.00035 -0.00058 1.90154 A37 1.89332 -0.00006 0.00014 -0.00000 0.00013 1.89345 A38 1.89500 -0.00005 -0.00016 -0.00041 -0.00057 1.89443 A39 1.98175 0.00022 -0.00011 0.00067 0.00057 1.98232 A40 2.14177 -0.00035 -0.00077 -0.00017 -0.00094 2.14084 A41 2.15961 0.00013 0.00084 -0.00047 0.00038 2.15999 A42 1.92758 0.00007 -0.00000 0.00018 0.00018 1.92776 A43 2.11288 -0.00017 -0.00018 -0.00045 -0.00064 2.11224 A44 2.24240 0.00010 0.00015 0.00030 0.00045 2.24285 A45 1.98916 0.00013 0.00004 0.00029 0.00033 1.98949 A46 2.08409 0.00010 0.00028 0.00018 0.00046 2.08456 A47 2.20986 -0.00023 -0.00032 -0.00048 -0.00080 2.20906 A48 2.11802 -0.00002 -0.00000 -0.00007 -0.00007 2.11795 A49 2.09008 0.00011 0.00000 0.00031 0.00032 2.09040 A50 2.07508 -0.00009 0.00000 -0.00025 -0.00025 2.07483 A51 2.10846 0.00006 -0.00002 0.00017 0.00015 2.10861 A52 2.09614 -0.00001 0.00006 -0.00007 -0.00002 2.09612 A53 2.07837 -0.00005 -0.00004 -0.00009 -0.00013 2.07824 A54 2.09195 0.00002 0.00003 0.00005 0.00008 2.09204 A55 2.10276 -0.00000 -0.00006 0.00004 -0.00002 2.10274 A56 2.08842 -0.00002 0.00002 -0.00009 -0.00007 2.08836 A57 2.09443 0.00004 0.00004 0.00009 0.00013 2.09456 A58 2.09809 0.00004 0.00001 0.00010 0.00012 2.09821 A59 2.09065 -0.00008 -0.00006 -0.00019 -0.00024 2.09041 A60 2.09290 0.00006 0.00002 0.00013 0.00015 2.09305 A61 2.08892 -0.00004 0.00001 -0.00014 -0.00013 2.08879 A62 2.10137 -0.00001 -0.00003 0.00001 -0.00002 2.10135 A63 2.10726 0.00003 0.00002 0.00008 0.00010 2.10736 A64 2.07942 -0.00004 0.00002 -0.00016 -0.00014 2.07928 A65 2.09650 0.00001 -0.00004 0.00008 0.00004 2.09653 A66 2.09768 0.00048 0.00024 0.00050 0.00073 2.09841 A67 2.13817 -0.00040 -0.00032 0.00008 -0.00024 2.13793 A68 2.04661 -0.00008 0.00016 -0.00048 -0.00031 2.04630 A69 2.09361 0.00001 -0.00009 0.00026 0.00017 2.09379 A70 2.08520 -0.00001 -0.00009 -0.00007 -0.00016 2.08504 A71 2.10428 0.00000 0.00018 -0.00018 -0.00000 2.10428 A72 2.07364 -0.00000 -0.00008 0.00004 -0.00004 2.07360 A73 2.07567 0.00003 0.00011 -0.00003 0.00008 2.07576 A74 2.13387 -0.00003 -0.00003 -0.00001 -0.00004 2.13383 A75 2.06565 -0.00002 0.00002 -0.00010 -0.00008 2.06557 A76 2.09385 0.00004 0.00017 0.00011 0.00028 2.09413 A77 2.12368 -0.00003 -0.00019 -0.00001 -0.00020 2.12348 A78 2.08101 0.00003 -0.00001 0.00012 0.00011 2.08112 A79 2.12416 -0.00005 -0.00007 -0.00019 -0.00025 2.12390 A80 2.07802 0.00001 0.00008 0.00006 0.00014 2.07816 A81 2.08530 -0.00039 -0.00031 -0.00025 -0.00056 2.08474 A82 2.05219 0.00031 0.00038 0.00008 0.00045 2.05264 A83 2.14561 0.00008 -0.00005 0.00020 0.00015 2.14577 A84 3.13984 -0.00002 -0.00012 -0.00011 -0.00024 3.13961 A85 3.14453 0.00001 0.00010 -0.00002 0.00008 3.14461 D1 -0.00167 0.00005 0.00346 -0.00369 -0.00023 -0.00190 D2 3.12956 0.00008 0.00062 0.00003 0.00064 3.13020 D3 0.00928 -0.00006 -0.00286 0.00264 -0.00022 0.00907 D4 -3.10752 -0.00002 -0.00151 0.00156 0.00005 -3.10747 D5 1.16887 -0.00021 0.00296 -0.00099 0.00196 1.17083 D6 -0.95161 0.00019 0.00236 0.00205 0.00441 -0.94721 D7 -3.04884 0.00030 0.00309 0.00144 0.00453 -3.04432 D8 0.00940 0.00003 -0.00207 0.00253 0.00046 0.00986 D9 3.06694 0.00007 0.00303 0.00202 0.00506 3.07200 D10 -0.01160 -0.00004 0.00185 -0.00229 -0.00043 -0.01204 D11 3.12792 0.00007 0.00011 0.00152 0.00163 3.12955 D12 -3.05905 -0.00006 -0.00385 -0.00166 -0.00551 -3.06456 D13 0.08047 0.00006 -0.00559 0.00215 -0.00344 0.07703 D14 -1.58992 -0.00006 -0.00125 -0.00108 -0.00233 -1.59225 D15 2.55069 -0.00011 -0.00035 -0.00170 -0.00205 2.54864 D16 0.49937 0.00002 -0.00067 -0.00045 -0.00112 0.49825 D17 1.44891 -0.00002 0.00498 -0.00175 0.00323 1.45214 D18 -0.69366 -0.00008 0.00588 -0.00237 0.00351 -0.69015 D19 -2.74498 0.00005 0.00556 -0.00112 0.00444 -2.74054 D20 -0.00455 -0.00001 0.00170 -0.00207 -0.00036 -0.00492 D21 3.12936 -0.00001 0.00107 -0.00086 0.00021 3.12957 D22 -0.00208 -0.00001 -0.00065 0.00077 0.00012 -0.00196 D23 -3.13585 -0.00002 -0.00001 -0.00046 -0.00046 -3.13632 D24 0.00806 0.00003 -0.00074 0.00093 0.00019 0.00825 D25 -3.13136 -0.00009 0.00109 -0.00306 -0.00197 -3.13334 D26 -0.00650 -0.00002 -0.00305 0.00367 0.00061 -0.00589 D27 -3.13761 -0.00005 -0.00016 -0.00010 -0.00026 -3.13788 D28 0.01405 -0.00003 0.00078 -0.00158 -0.00080 0.01326 D29 -3.13950 -0.00004 0.00075 -0.00216 -0.00141 -3.14091 D30 0.87652 0.00014 0.00528 0.00113 0.00640 0.88292 D31 3.00132 0.00016 0.00723 -0.00210 0.00513 3.00646 D32 -1.16662 -0.00009 0.00558 -0.00151 0.00407 -1.16254 D33 3.01127 0.00006 0.00416 0.00146 0.00562 3.01690 D34 -1.14711 0.00008 0.00611 -0.00176 0.00436 -1.14276 D35 0.96814 -0.00017 0.00446 -0.00117 0.00329 0.97143 D36 -1.17693 0.00006 0.00470 0.00047 0.00517 -1.17176 D37 0.94788 0.00008 0.00665 -0.00275 0.00390 0.95178 D38 3.06312 -0.00017 0.00500 -0.00216 0.00284 3.06596 D39 -1.02029 0.00009 0.00257 -0.00008 0.00249 -1.01781 D40 1.10477 0.00009 0.00285 -0.00107 0.00178 1.10655 D41 -3.11350 0.00003 0.00318 -0.00137 0.00181 -3.11168 D42 -3.14041 0.00016 0.00134 0.00182 0.00316 -3.13725 D43 -1.01535 0.00016 0.00163 0.00083 0.00246 -1.01290 D44 1.04957 0.00010 0.00196 0.00053 0.00249 1.05205 D45 1.04124 0.00006 0.00223 0.00094 0.00318 1.04441 D46 -3.11689 0.00006 0.00252 -0.00005 0.00247 -3.11442 D47 -1.05197 0.00000 0.00285 -0.00035 0.00250 -1.04946 D48 -0.03225 -0.00018 -0.00683 -0.00238 -0.00921 -0.04147 D49 -3.13188 -0.00037 -0.00944 -0.00518 -0.01463 3.13667 D50 2.04290 0.00011 -0.00652 -0.00054 -0.00706 2.03585 D51 -1.05673 -0.00007 -0.00913 -0.00334 -0.01247 -1.06920 D52 -2.12947 -0.00032 -0.00787 -0.00133 -0.00920 -2.13867 D53 1.05409 -0.00051 -0.01049 -0.00413 -0.01462 1.03947 D54 0.99687 0.00000 0.00015 -0.00069 -0.00054 0.99633 D55 3.09663 -0.00004 -0.00015 -0.00089 -0.00105 3.09559 D56 -1.08763 -0.00009 -0.00033 -0.00138 -0.00171 -1.08934 D57 -1.13166 0.00006 -0.00110 0.00125 0.00015 -1.13151 D58 0.96811 0.00002 -0.00140 0.00104 -0.00036 0.96775 D59 3.06702 -0.00003 -0.00157 0.00056 -0.00102 3.06601 D60 3.07628 0.00006 -0.00033 0.00076 0.00043 3.07671 D61 -1.10714 0.00002 -0.00064 0.00056 -0.00008 -1.10722 D62 0.99178 -0.00003 -0.00081 0.00007 -0.00074 0.99104 D63 2.35757 -0.00006 0.00107 0.00066 0.00173 2.35930 D64 -0.79544 -0.00003 -0.00207 0.00477 0.00269 -0.79275 D65 -1.78912 0.00010 0.00181 0.00025 0.00206 -1.78707 D66 1.34105 0.00013 -0.00133 0.00435 0.00302 1.34407 D67 0.29645 0.00005 0.00083 0.00078 0.00161 0.29806 D68 -2.85656 0.00008 -0.00231 0.00488 0.00257 -2.85399 D69 -0.01500 0.00006 0.00183 -0.00123 0.00060 -0.01441 D70 3.13957 0.00007 0.00186 -0.00061 0.00126 3.14082 D71 3.09946 0.00001 0.00034 -0.00005 0.00029 3.09975 D72 -0.02916 0.00002 0.00038 0.00057 0.00095 -0.02821 D73 2.86942 0.00002 -0.00192 0.00162 -0.00030 2.86912 D74 -0.27183 0.00001 -0.00184 0.00094 -0.00090 -0.27273 D75 -0.28579 0.00002 -0.00196 0.00096 -0.00099 -0.28678 D76 2.85615 0.00000 -0.00188 0.00029 -0.00159 2.85456 D77 3.12932 -0.00001 -0.00029 -0.00036 -0.00065 3.12867 D78 -0.03499 -0.00001 -0.00039 -0.00014 -0.00053 -0.03552 D79 -0.01262 0.00000 -0.00037 0.00031 -0.00006 -0.01267 D80 3.10625 0.00001 -0.00047 0.00053 0.00006 3.10632 D81 -3.13263 0.00001 0.00025 0.00044 0.00069 -3.13193 D82 0.00308 0.00001 0.00033 0.00029 0.00062 0.00371 D83 0.00931 0.00000 0.00033 -0.00022 0.00011 0.00942 D84 -3.13817 -0.00000 0.00041 -0.00037 0.00004 -3.13813 D85 0.00658 -0.00000 0.00014 -0.00015 -0.00001 0.00657 D86 3.13764 0.00000 0.00001 -0.00002 -0.00001 3.13763 D87 -3.11252 -0.00001 0.00025 -0.00037 -0.00013 -3.11265 D88 0.01854 -0.00001 0.00012 -0.00024 -0.00013 0.01842 D89 3.14145 -0.00001 -0.00006 -0.00003 -0.00008 3.14136 D90 0.00290 -0.00000 0.00012 -0.00009 0.00003 0.00292 D91 0.01030 -0.00001 0.00007 -0.00016 -0.00008 0.01022 D92 -3.12825 -0.00000 0.00025 -0.00022 0.00003 -3.12822 D93 3.13848 0.00001 0.00002 0.00012 0.00013 3.13862 D94 -0.00119 0.00001 0.00004 0.00010 0.00014 -0.00105 D95 -0.00616 0.00000 -0.00016 0.00018 0.00003 -0.00613 D96 3.13736 0.00000 -0.00013 0.00016 0.00003 3.13739 D97 -0.00002 -0.00000 -0.00007 -0.00002 -0.00010 -0.00012 D98 -3.13567 0.00000 -0.00015 0.00013 -0.00002 -3.13570 D99 3.13964 -0.00000 -0.00009 -0.00001 -0.00010 3.13953 D100 0.00398 0.00000 -0.00017 0.00015 -0.00003 0.00395 D101 -3.10380 -0.00011 -0.00193 -0.00223 -0.00416 -3.10796 D102 0.02389 -0.00011 -0.00179 -0.00155 -0.00335 0.02055 D103 -0.00202 0.00006 0.00054 0.00044 0.00098 -0.00104 D104 3.12568 0.00006 0.00068 0.00111 0.00179 3.12747 D105 -0.02604 -0.00017 0.00055 -0.00074 -0.00019 -0.02623 D106 3.10110 0.00015 0.00234 0.00227 0.00461 3.10571 D107 -3.12683 -0.00036 -0.00199 -0.00349 -0.00548 -3.13231 D108 0.00031 -0.00005 -0.00020 -0.00048 -0.00068 -0.00037 D109 -3.14126 -0.00002 -0.00037 0.00020 -0.00017 -3.14143 D110 0.00246 -0.00003 -0.00049 -0.00011 -0.00061 0.00186 D111 0.01438 -0.00002 -0.00050 -0.00049 -0.00099 0.01339 D112 -3.12508 -0.00003 -0.00063 -0.00080 -0.00143 -3.12651 D113 -3.14052 -0.00003 -0.00005 -0.00051 -0.00057 -3.14108 D114 -0.00165 0.00002 0.00019 -0.00004 0.00015 -0.00150 D115 -0.00106 -0.00002 0.00007 -0.00020 -0.00013 -0.00118 D116 3.13781 0.00003 0.00031 0.00028 0.00059 3.13840 D117 -0.00068 0.00004 0.00027 0.00017 0.00044 -0.00024 D118 3.13977 0.00010 0.00042 0.00110 0.00152 3.14129 D119 -3.13950 -0.00001 0.00003 -0.00032 -0.00029 -3.13979 D120 0.00095 0.00005 0.00018 0.00061 0.00079 0.00174 D121 3.12845 0.00030 0.00155 0.00313 0.00468 3.13312 D122 0.00106 -0.00000 -0.00021 0.00017 -0.00004 0.00102 D123 -0.01203 0.00024 0.00140 0.00223 0.00363 -0.00841 D124 -3.13942 -0.00007 -0.00036 -0.00073 -0.00108 -3.14051 Item Value Threshold Converged? Maximum Force 0.000640 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 0.041320 0.000006 NO RMS Displacement 0.007918 0.000004 NO Predicted change in Energy=-1.985964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990426 7.934134 6.655061 2 9 0 -2.053132 10.780116 2.828542 3 9 0 2.373328 9.518708 -0.029988 4 8 0 1.061791 8.400574 4.432096 5 7 0 1.116804 11.119073 5.116998 6 7 0 2.083482 10.817552 6.006364 7 7 0 2.796744 12.408976 4.562806 8 7 0 -0.505428 7.371158 6.473035 9 7 0 3.791879 4.338897 11.990408 10 6 0 3.064991 11.618668 5.633589 11 6 0 1.562337 12.060687 4.261524 12 6 0 -0.125487 10.392223 5.117662 13 6 0 -0.077725 9.166425 4.167228 14 6 0 -1.367506 8.303439 4.349352 15 6 0 -1.344136 7.081542 3.426258 16 6 0 -1.492935 7.858273 5.777373 17 6 0 -2.205043 7.263066 8.025064 18 6 0 -0.880648 7.034447 7.753880 19 6 0 3.003045 4.801127 11.273773 20 6 0 0.115556 6.470678 8.672765 21 6 0 -0.116257 6.413393 10.053358 22 6 0 0.824755 5.865401 10.908382 23 6 0 2.029038 5.367408 10.393617 24 6 0 2.275366 5.430180 9.016684 25 6 0 1.325719 5.976996 8.168927 26 6 0 0.035186 9.652912 2.730180 27 6 0 1.164363 9.346998 1.972392 28 6 0 1.279601 9.826690 0.676736 29 6 0 0.301961 10.615406 0.089956 30 6 0 -0.829441 10.928593 0.835650 31 6 0 -0.942003 10.446533 2.128551 32 1 0 4.009493 11.637249 6.159722 33 1 0 0.959392 12.450427 3.452729 34 1 0 0.942822 8.018338 5.319698 35 1 0 -2.231572 8.927577 4.104113 36 1 0 -2.751617 7.053664 8.933220 37 1 0 -1.032983 6.820010 10.468750 38 1 0 0.641183 5.827151 11.976881 39 1 0 3.209946 5.047731 8.620216 40 1 0 1.510798 6.022247 7.101448 41 1 0 1.951163 8.744551 2.408457 42 1 0 0.431488 10.973096 -0.925127 43 1 0 -1.627063 11.541442 0.430531 44 1 0 -0.940733 11.061395 4.835004 45 1 0 -0.283792 10.057086 6.144461 46 1 0 -0.447753 6.489292 3.622121 47 1 0 -2.225604 6.456178 3.590115 48 1 0 -1.330306 7.395302 2.379404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860080 0.000000 3 F 8.716112 5.418108 0.000000 4 O 4.645385 4.235134 4.783362 0.000000 5 N 5.420222 3.924337 5.534572 2.803989 0.000000 6 N 5.871920 5.216467 6.181307 3.060058 1.347721 7 N 7.608750 5.402052 5.443040 4.369717 2.189332 8 N 2.554464 5.224817 7.428897 2.771517 4.303178 9 N 9.348332 12.633022 13.165586 9.004370 10.018511 10 C 7.161512 5.896325 6.079831 3.976496 2.076509 11 C 6.594324 4.094499 5.053360 3.698117 1.347951 12 C 4.075987 3.017673 5.788386 2.417912 1.439305 13 C 4.023888 2.880679 4.873232 1.398278 2.478265 14 C 2.843685 2.986114 5.886369 2.432647 3.832607 15 C 3.723218 3.813055 5.630715 2.922335 5.021602 16 C 1.737403 4.188866 7.171505 2.937769 4.228434 17 C 1.715829 6.276668 9.535894 4.987539 5.861767 18 C 2.543227 6.297913 8.794801 4.083335 5.256152 19 C 8.189623 11.516734 12.264874 7.970760 9.021098 20 C 3.982457 7.578220 9.493468 4.754275 5.937471 21 C 4.703394 8.661277 10.840428 6.077439 6.930477 22 C 6.076677 9.885367 11.635836 6.958848 7.824736 23 C 6.764607 10.158341 11.225123 6.758358 7.858533 24 C 6.290915 9.254773 9.928139 5.595931 6.993806 25 C 4.975066 7.937652 8.992410 4.461759 5.983216 26 C 5.245304 2.375151 3.619868 2.349209 3.002736 27 C 6.417620 3.624789 2.345337 2.637496 3.609856 28 C 7.586519 4.080000 1.338114 4.022932 4.627384 29 C 7.818544 3.615722 2.346847 4.933255 5.117500 30 C 6.892183 2.343306 3.604835 4.785610 4.706814 31 C 5.567538 1.354944 4.063443 3.675250 3.690775 32 H 7.934563 6.970428 6.743720 4.706347 3.118241 33 H 6.800948 3.500694 4.766918 4.167848 2.137072 34 H 4.154603 4.775879 5.737299 0.973701 3.112220 35 H 2.840796 2.256285 6.216537 3.351351 4.127980 36 H 2.454031 7.186197 10.615112 6.051146 6.786441 37 H 4.429117 8.665790 11.362633 6.582359 7.193384 38 H 6.778623 10.746317 12.680412 7.982682 8.676904 39 H 7.116022 9.700707 9.773209 5.778968 7.315393 40 H 4.910762 7.320973 7.989154 3.603261 5.483695 41 H 6.565799 4.511583 2.592983 2.237055 3.697391 42 H 8.854605 4.505620 2.585974 5.976202 6.082618 43 H 7.322309 2.551786 4.506290 5.753913 5.447034 44 H 4.158558 2.311372 6.085313 3.354461 2.077573 45 H 3.477571 3.827357 6.743438 2.736205 2.035968 46 H 4.213250 4.649536 5.520305 2.566668 5.110515 47 H 3.487578 4.393879 6.605635 3.911084 5.936805 48 H 4.618179 3.490153 4.902135 3.308511 5.229650 6 7 8 9 10 6 N 0.000000 7 N 2.263897 0.000000 8 N 4.335651 6.319250 0.000000 9 N 8.983339 11.012980 7.622523 0.000000 10 C 1.320646 1.357615 5.611942 9.691881 0.000000 11 C 2.204867 1.317511 5.581945 11.150450 2.082285 12 C 2.418727 3.593688 3.332900 9.961082 3.456804 13 C 3.283208 4.351229 2.953414 9.974016 4.247396 14 C 4.579931 5.851664 2.474339 10.036064 5.682168 15 C 5.688873 6.842527 3.173351 10.355936 6.700613 16 C 4.647637 6.370669 1.302457 8.883528 5.910663 17 C 5.924607 7.967778 2.304163 7.761300 7.243181 18 C 5.113879 7.252015 1.376491 6.859058 6.409272 19 C 8.049134 10.146871 6.477772 1.161672 8.848410 20 C 5.466054 7.703500 2.456685 5.391344 6.666150 21 C 6.372882 8.635898 3.726591 4.830034 7.533231 22 C 7.080818 9.325955 4.869189 3.507823 8.120478 23 C 6.996787 9.174498 5.080306 2.591367 7.925233 24 C 6.174352 8.295327 4.239147 3.511943 7.096916 25 C 5.355546 7.519201 2.858818 4.834152 6.425065 26 C 4.035502 4.310523 4.416744 11.318273 4.633972 27 C 4.390927 4.330198 5.191140 11.504154 4.709271 28 C 5.480234 4.906268 6.543168 12.822893 5.564997 29 C 6.182116 5.426530 7.205603 13.899455 6.274770 30 C 5.935801 5.406704 6.673862 13.755338 6.217960 31 C 4.932408 4.873912 5.340699 12.528730 5.451165 32 H 2.098795 2.148595 6.219503 9.343992 1.081317 33 H 3.232787 2.147057 6.088261 12.112467 3.143489 34 H 3.099712 4.825723 1.961239 8.133498 4.191002 35 H 5.080380 6.133066 3.318705 10.933051 6.134725 36 H 6.790547 8.863645 3.346443 7.715809 8.096897 37 H 6.753190 8.987965 4.067900 5.634772 7.949797 38 H 7.914001 10.145707 5.830181 3.484533 8.924901 39 H 6.433660 8.415535 4.879826 3.492747 7.219291 40 H 4.951983 6.992043 2.505920 5.651454 5.990830 41 H 4.154489 4.334078 4.943869 10.705690 4.461237 42 H 7.127331 6.146023 8.281580 14.903552 7.097103 43 H 6.736622 6.115422 7.427058 14.658525 7.006650 44 H 3.252294 3.982311 4.060848 10.899055 4.122392 45 H 2.490254 4.186015 2.715012 9.136951 3.730130 46 H 5.552081 6.815739 2.984748 9.624287 6.534207 47 H 6.589997 7.848943 3.479572 10.547886 7.669255 48 H 6.043226 6.851037 4.175981 11.311489 6.909788 11 12 13 14 15 11 C 0.000000 12 C 2.522993 0.000000 13 C 3.327980 1.551833 0.000000 14 C 4.765355 2.548712 1.562514 0.000000 15 C 5.825559 3.912360 2.549425 1.531561 0.000000 16 C 5.412280 2.953987 2.511304 1.501049 2.480563 17 C 7.167604 4.750701 4.799078 3.910844 4.682214 18 C 6.589978 4.335271 4.249010 3.665812 4.352626 19 C 10.195512 8.885143 8.891003 8.905925 9.256444 20 C 7.266390 5.298620 5.253977 4.924468 5.479935 21 C 8.261655 6.339737 6.498245 6.137880 6.772928 22 C 9.116266 7.411310 7.560052 7.332865 7.884495 23 C 9.089574 7.597793 7.592029 7.529272 7.928471 24 C 8.190456 6.751914 6.558490 6.581043 6.861534 25 C 7.234299 5.559717 5.306195 5.220628 5.553473 26 C 3.236447 2.504490 1.521357 2.531865 2.999833 27 C 3.572480 3.556534 2.528378 3.626199 3.679482 28 C 4.233366 4.692113 3.802870 4.776566 4.688252 29 C 4.591228 5.050778 4.343715 5.125892 5.131154 30 C 4.328840 4.372514 3.843140 4.418942 4.666472 31 C 3.664259 3.099103 2.557706 3.115423 3.628900 32 H 3.125864 4.442301 5.174974 6.580566 7.542389 33 H 1.081476 2.860974 3.517214 4.838998 5.842249 34 H 4.224229 2.611021 1.920366 2.521997 3.113339 35 H 4.922896 2.758272 2.167969 1.093755 2.157516 36 H 8.093530 5.709730 5.859022 4.948691 5.684049 37 H 8.528190 6.497568 6.791712 6.305513 7.054212 38 H 9.961538 8.275056 8.523982 8.267166 8.867252 39 H 8.419879 7.208092 6.899386 7.056414 7.200920 40 H 6.673124 5.070456 4.584638 4.589390 4.772816 41 H 3.818613 3.790395 2.718022 3.869783 3.828905 42 H 5.418767 6.096141 5.427287 6.179286 6.101769 43 H 5.011826 5.054170 4.690849 5.090108 5.380068 44 H 2.755508 1.091931 2.186691 2.832722 4.241052 45 H 3.311806 1.091647 2.178345 2.733519 4.167351 46 H 5.957327 4.192060 2.757010 2.160079 1.092074 47 H 6.797780 4.715543 3.505978 2.173740 1.093122 48 H 5.803067 4.234523 2.811077 2.169514 1.092950 16 17 18 19 20 16 C 0.000000 17 C 2.431765 0.000000 18 C 2.227142 1.371068 0.000000 19 C 7.731131 6.613579 5.697406 0.000000 20 C 3.591094 2.536252 1.467859 4.229684 0.000000 21 C 4.718788 3.032976 2.501519 3.717373 1.401091 22 C 5.972477 4.409837 3.771731 2.451762 2.422252 23 C 6.318102 5.208743 4.267729 1.429698 2.799991 24 C 5.530720 4.941340 3.758826 2.453502 2.421920 25 C 4.147715 3.760445 2.481637 3.719698 1.400738 26 C 3.852437 6.226217 5.738699 10.263575 6.741468 27 C 4.873953 7.233983 6.554050 10.514817 7.366696 28 C 6.130100 8.527182 7.908809 11.854270 8.749532 29 C 6.570400 8.971577 8.541520 12.891060 9.533002 30 C 5.855572 8.186333 7.939074 12.695991 9.065672 31 C 4.507385 6.818988 6.579546 11.448541 7.729981 32 H 6.686073 7.825180 6.902217 8.596454 6.940576 33 H 5.701383 7.604513 7.156710 11.129107 7.982371 34 H 2.483546 4.218826 3.196612 7.074318 3.784532 35 H 2.118678 4.259714 4.327787 9.789424 5.693677 36 H 3.491568 1.080435 2.211728 6.608196 2.937413 37 H 4.826858 2.746201 2.727582 4.584045 2.160263 38 H 6.863951 5.077373 4.648363 2.669359 3.406992 39 H 6.172357 5.880817 4.629313 2.673010 3.406286 40 H 3.761193 4.024943 2.677542 4.596328 2.148680 41 H 4.898663 7.142486 6.286267 9.759655 6.912417 42 H 7.637345 10.040993 9.620802 13.911120 10.606183 43 H 6.494032 8.735874 8.631430 13.581076 9.832792 44 H 3.384225 5.118815 4.973907 9.808266 6.076088 45 H 2.536052 3.877425 3.476034 8.046007 4.406146 46 H 2.758917 4.803404 4.189991 8.561873 5.081994 47 H 2.699402 4.507800 4.413643 9.440157 5.595943 48 H 3.433217 5.714554 5.405312 10.228268 6.523177 21 22 23 24 25 21 C 0.000000 22 C 1.384510 0.000000 23 C 2.410841 1.401170 0.000000 24 C 2.785905 2.423265 1.400201 0.000000 25 C 2.412637 2.787119 2.411535 1.385471 0.000000 26 C 8.009141 9.047190 9.003847 7.897468 6.690127 27 C 8.691837 9.596290 9.354242 8.136206 7.055495 28 C 10.075716 10.981133 10.717492 9.480273 8.423491 29 C 10.821330 11.826842 11.691438 10.510345 9.371910 30 C 10.288916 11.394394 11.421577 10.334490 9.107139 31 C 8.930321 10.059505 10.145734 9.108328 7.848915 32 H 7.711737 8.124442 7.820421 7.049620 6.578603 33 H 9.009501 9.948240 9.974430 9.053908 8.017608 34 H 5.109309 5.990198 5.826831 4.705523 3.525876 35 H 6.796263 8.063259 8.389605 7.528455 6.154914 36 H 2.934242 4.254841 5.275499 5.283298 4.285794 37 H 1.085483 2.134419 3.389937 3.871084 3.400489 38 H 2.148800 1.084828 2.155048 3.404543 3.871893 39 H 3.870730 3.404911 2.154457 1.084847 2.148838 40 H 3.393240 3.871434 3.396434 2.145515 1.084350 41 H 8.255485 9.044723 8.670291 7.399920 6.421336 42 H 11.900338 12.894772 12.731453 11.530976 10.414533 43 H 11.008098 12.166110 12.277983 11.238261 9.978214 44 H 7.036682 8.185428 8.493481 7.716238 6.488680 45 H 5.346404 6.441587 6.737774 6.017243 4.830748 46 H 6.440221 7.422810 7.297005 6.135014 4.907249 47 H 6.798874 7.950518 8.097842 7.124539 5.814382 48 H 7.831195 8.929073 8.923293 7.804874 6.525691 26 27 28 29 30 26 C 0.000000 27 C 1.393867 0.000000 28 C 2.407364 1.386401 0.000000 29 C 2.822826 2.428201 1.386420 0.000000 30 C 2.442169 2.787271 2.384848 1.390761 0.000000 31 C 1.395239 2.381206 2.725343 2.394125 1.384429 32 H 5.611993 5.556415 6.386984 7.185542 7.229330 33 H 3.033534 3.444515 3.833101 3.886870 3.516391 34 H 3.193937 3.608168 4.994062 5.874152 5.631801 35 H 2.748090 4.031442 4.988352 5.037957 4.080795 36 H 7.280114 8.309477 9.597392 10.010678 9.180440 37 H 8.309740 9.132474 10.501033 11.131328 10.474660 38 H 10.025226 10.618515 12.004049 12.819573 12.341576 39 H 8.122765 8.176899 9.469085 10.593428 10.559387 40 H 5.870872 6.122189 7.470219 8.468732 8.295130 41 H 2.144666 1.082659 2.149623 3.405204 3.869822 42 H 3.906560 3.402487 2.144646 1.084026 2.166162 43 H 3.408520 3.871044 3.383738 2.166718 1.084392 44 H 2.714135 3.945267 4.872943 4.925310 4.003106 45 H 3.452885 4.472978 5.691511 6.108343 5.407470 46 H 3.322240 3.672467 4.774649 5.482981 5.255236 47 H 4.008711 4.739805 5.668738 5.994904 5.434965 48 H 2.661657 3.193455 3.952511 4.274920 3.888212 31 32 33 34 35 31 C 0.000000 32 H 6.495034 0.000000 33 H 3.063388 4.158387 0.000000 34 H 4.430814 4.817326 4.809289 0.000000 35 H 2.805898 7.107654 4.797607 3.518685 0.000000 36 H 7.815996 8.626364 8.540049 5.257093 5.205984 37 H 9.094991 8.197565 9.213887 5.643805 6.810804 38 H 10.992488 8.884937 10.799548 7.015011 8.935651 39 H 9.408903 7.079199 9.304184 4.985758 8.065886 40 H 7.093676 6.217602 7.412065 2.735254 5.606273 41 H 3.368308 5.164921 3.975881 3.165353 4.517081 42 H 3.389498 7.964817 4.650464 6.927474 6.047255 43 H 2.133402 8.037635 4.080403 6.551376 4.548948 44 H 2.775418 5.156668 2.729574 3.611496 2.598778 45 H 4.088086 4.574871 3.810382 2.518195 3.038529 46 H 4.258496 7.266906 6.127307 2.674593 3.059340 47 H 4.439226 8.504282 6.789264 3.933284 2.524290 48 H 3.086052 7.797331 5.652348 3.768370 2.476846 36 37 38 39 40 36 H 0.000000 37 H 2.316495 0.000000 38 H 4.720096 2.462329 0.000000 39 H 6.297776 4.955854 4.298050 0.000000 40 H 4.752620 4.294877 4.956223 2.478597 0.000000 41 H 8.218745 8.807797 10.088707 7.337367 5.443255 42 H 11.076151 12.215286 13.891960 11.573390 9.492193 43 H 9.679902 11.109036 13.081142 11.516765 9.209171 44 H 6.011371 7.052442 8.994787 8.229224 6.044815 45 H 4.784128 5.453386 7.263956 6.590084 4.518440 46 H 5.816707 6.879548 8.451404 6.359073 4.019921 47 H 5.402079 6.990732 8.885494 7.538624 5.145722 48 H 6.714860 8.115225 9.922572 8.066766 5.679335 41 42 43 44 45 41 H 0.000000 42 H 4.288195 0.000000 43 H 4.953634 2.529517 0.000000 44 H 4.429329 5.921984 4.483400 0.000000 45 H 4.547031 7.164480 6.054477 1.776200 0.000000 46 H 3.509127 6.446319 6.091079 4.755864 4.372440 47 H 4.906969 6.917376 6.016738 4.940512 4.823054 48 H 3.548148 5.179233 4.590931 4.429670 4.728206 46 47 48 46 H 0.000000 47 H 1.778448 0.000000 48 H 1.773161 1.774636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340084 0.0735911 0.0657963 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.6717934012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.6343799407 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.006116 0.001287 -0.002339 Rot= 1.000000 -0.000052 0.000133 -0.000088 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76754752 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014724 -0.000151851 0.000036813 2 9 0.000092568 -0.000023698 0.000050535 3 9 0.000027910 -0.000008416 -0.000004939 4 8 0.000021487 0.000009256 -0.000074024 5 7 -0.000140824 0.000096867 -0.000155527 6 7 0.000026463 0.000097335 0.000103478 7 7 -0.000098447 -0.000067627 0.000033783 8 7 0.000002032 -0.000111790 0.000002495 9 7 0.000014577 -0.000007987 0.000011637 10 6 -0.000068018 -0.000058698 -0.000038596 11 6 0.000076813 -0.000106586 -0.000056937 12 6 0.000075819 -0.000156906 -0.000040992 13 6 0.000076126 -0.000000682 -0.000080898 14 6 -0.000028697 0.000127574 0.000057330 15 6 0.000062266 0.000049662 0.000030080 16 6 0.000078884 0.000016005 0.000074962 17 6 0.000025418 0.000085399 0.000000738 18 6 -0.000060888 0.000058010 -0.000099464 19 6 -0.000000164 0.000004998 0.000003351 20 6 0.000028323 -0.000039074 0.000009065 21 6 0.000027828 -0.000018759 -0.000003401 22 6 -0.000017508 0.000008273 -0.000015674 23 6 0.000011189 -0.000014657 0.000006587 24 6 -0.000031823 0.000013683 0.000000162 25 6 -0.000002195 0.000010357 0.000043395 26 6 -0.000015367 0.000086777 0.000136282 27 6 0.000058267 0.000045903 -0.000054258 28 6 -0.000007180 -0.000017689 -0.000020086 29 6 -0.000018077 -0.000022115 -0.000007708 30 6 0.000031511 -0.000029366 -0.000001773 31 6 -0.000019013 0.000074159 0.000031384 32 1 0.000003613 -0.000006922 0.000003088 33 1 -0.000011244 0.000074225 0.000017479 34 1 0.000038433 -0.000028945 -0.000003884 35 1 -0.000109920 0.000007943 -0.000020957 36 1 -0.000032728 0.000036070 -0.000027676 37 1 0.000001753 -0.000008463 0.000012838 38 1 0.000000630 -0.000001111 -0.000002244 39 1 0.000000226 -0.000001193 0.000003076 40 1 -0.000002689 0.000000049 0.000004174 41 1 0.000016251 -0.000034883 0.000019307 42 1 -0.000008120 0.000012664 -0.000008947 43 1 -0.000000168 0.000006429 -0.000008730 44 1 -0.000036842 0.000041258 -0.000008748 45 1 -0.000012756 0.000005981 0.000057074 46 1 -0.000021779 -0.000034109 -0.000014709 47 1 -0.000011741 0.000010420 0.000002947 48 1 -0.000027476 -0.000027771 -0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156906 RMS 0.000051010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166127 RMS 0.000046422 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-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= -1.91D-05 DEPred=-1.99D-05 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 3.8512D-01 1.1371D-01 Trust test= 9.59D-01 RLast= 3.79D-02 DXMaxT set to 2.29D-01 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00256 0.00331 0.00666 0.00791 0.00910 Eigenvalues --- 0.01091 0.01173 0.01331 0.01453 0.01597 Eigenvalues --- 0.01694 0.01694 0.01787 0.01804 0.02030 Eigenvalues --- 0.02077 0.02081 0.02141 0.02146 0.02149 Eigenvalues --- 0.02183 0.02184 0.02189 0.02208 0.02213 Eigenvalues --- 0.02219 0.02228 0.02236 0.02241 0.02252 Eigenvalues --- 0.02264 0.02269 0.02352 0.02428 0.02457 Eigenvalues --- 0.02542 0.02634 0.03189 0.04319 0.04651 Eigenvalues --- 0.05087 0.05398 0.05561 0.05588 0.05645 Eigenvalues --- 0.05858 0.06883 0.08066 0.09487 0.12828 Eigenvalues --- 0.15492 0.15985 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16013 0.16231 0.17058 Eigenvalues --- 0.18281 0.18898 0.20398 0.21999 0.22380 Eigenvalues --- 0.22929 0.22976 0.23327 0.23486 0.23723 Eigenvalues --- 0.23943 0.24128 0.24410 0.24700 0.24931 Eigenvalues --- 0.24989 0.25000 0.25000 0.25063 0.25237 Eigenvalues --- 0.25977 0.26788 0.28280 0.29208 0.30328 Eigenvalues --- 0.30944 0.32368 0.33316 0.34426 0.34485 Eigenvalues --- 0.34512 0.34565 0.34605 0.34905 0.35336 Eigenvalues --- 0.35416 0.35420 0.35453 0.35487 0.35499 Eigenvalues --- 0.35636 0.35815 0.35831 0.35871 0.35955 Eigenvalues --- 0.37733 0.40907 0.41016 0.41745 0.42438 Eigenvalues --- 0.43067 0.43650 0.45482 0.45515 0.46286 Eigenvalues --- 0.46732 0.46777 0.47039 0.47288 0.47654 Eigenvalues --- 0.47801 0.48135 0.48220 0.49732 0.52129 Eigenvalues --- 0.52971 0.53982 0.54484 0.57579 0.58617 Eigenvalues --- 0.61878 0.64045 1.26662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.42302671D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60322 0.22371 -0.02153 0.01648 0.16077 RFO-DIIS coefs: 0.01736 Iteration 1 RMS(Cart)= 0.00640083 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28322 0.00001 0.00009 0.00001 0.00010 3.28331 R2 3.24245 -0.00012 -0.00001 -0.00042 -0.00042 3.24203 R3 2.56047 -0.00006 -0.00000 -0.00008 -0.00008 2.56040 R4 2.52867 0.00003 0.00004 0.00001 0.00005 2.52872 R5 2.64236 0.00004 -0.00002 0.00019 0.00017 2.64253 R6 1.84003 0.00000 -0.00005 0.00002 -0.00003 1.84000 R7 2.54682 0.00002 0.00005 -0.00001 0.00004 2.54686 R8 2.54726 -0.00004 -0.00012 0.00008 -0.00004 2.54721 R9 2.71989 -0.00017 -0.00027 0.00006 -0.00021 2.71968 R10 2.49566 -0.00010 -0.00002 -0.00016 -0.00017 2.49549 R11 2.56552 -0.00003 0.00004 -0.00016 -0.00011 2.56541 R12 2.48974 -0.00009 -0.00001 -0.00014 -0.00015 2.48958 R13 2.46129 0.00005 -0.00012 0.00017 0.00005 2.46134 R14 2.60119 0.00003 -0.00007 0.00014 0.00007 2.60126 R15 2.19524 0.00002 -0.00000 0.00002 0.00002 2.19526 R16 2.04339 0.00000 0.00001 -0.00000 0.00001 2.04340 R17 2.04369 0.00002 0.00004 0.00000 0.00004 2.04373 R18 2.93254 -0.00012 -0.00086 0.00080 -0.00005 2.93249 R19 2.06345 0.00005 0.00005 0.00002 0.00007 2.06352 R20 2.06291 0.00005 0.00004 0.00014 0.00019 2.06310 R21 2.95272 0.00009 -0.00044 0.00069 0.00025 2.95298 R22 2.87495 -0.00008 -0.00033 0.00045 0.00012 2.87507 R23 2.89423 -0.00001 -0.00017 0.00027 0.00010 2.89433 R24 2.83657 0.00009 -0.00026 0.00050 0.00024 2.83681 R25 2.06690 0.00010 0.00004 0.00031 0.00035 2.06724 R26 2.06372 -0.00000 0.00003 -0.00003 -0.00000 2.06372 R27 2.06570 0.00000 0.00003 -0.00002 0.00001 2.06571 R28 2.06538 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R29 2.59094 -0.00000 0.00002 -0.00001 0.00001 2.59096 R30 2.04173 -0.00001 0.00000 -0.00004 -0.00004 2.04169 R31 2.77385 0.00009 -0.00009 0.00039 0.00030 2.77415 R32 2.70174 0.00002 -0.00002 0.00008 0.00006 2.70180 R33 2.64768 0.00001 0.00000 0.00003 0.00003 2.64771 R34 2.64701 -0.00003 -0.00005 -0.00001 -0.00006 2.64695 R35 2.61634 -0.00001 -0.00002 0.00001 -0.00001 2.61634 R36 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R37 2.64783 -0.00001 0.00003 -0.00006 -0.00003 2.64780 R38 2.05003 -0.00000 0.00001 -0.00001 -0.00001 2.05002 R39 2.64600 -0.00001 0.00001 -0.00003 -0.00002 2.64598 R40 2.61816 -0.00000 -0.00001 0.00003 0.00001 2.61817 R41 2.05006 -0.00000 0.00001 -0.00001 -0.00000 2.05006 R42 2.04912 -0.00000 0.00004 -0.00006 -0.00002 2.04910 R43 2.63403 0.00009 -0.00002 0.00027 0.00025 2.63428 R44 2.63662 -0.00009 -0.00011 -0.00001 -0.00012 2.63650 R45 2.61992 0.00001 -0.00004 0.00010 0.00006 2.61998 R46 2.04593 0.00004 0.00001 0.00008 0.00009 2.04602 R47 2.61995 0.00002 0.00003 -0.00000 0.00002 2.61998 R48 2.62816 0.00001 0.00001 -0.00001 0.00001 2.62816 R49 2.04851 0.00001 -0.00001 0.00004 0.00004 2.04855 R50 2.61619 0.00002 -0.00004 0.00010 0.00005 2.61625 R51 2.04920 0.00001 -0.00001 0.00004 0.00003 2.04923 A1 1.56255 0.00002 -0.00015 0.00014 -0.00002 1.56253 A2 1.86305 0.00009 0.00029 0.00052 0.00081 1.86386 A3 1.91560 0.00004 0.00018 -0.00012 0.00007 1.91567 A4 2.10111 -0.00008 0.00007 -0.00042 -0.00034 2.10076 A5 2.26314 0.00004 -0.00014 0.00046 0.00033 2.26347 A6 1.78349 -0.00004 -0.00011 0.00003 -0.00008 1.78341 A7 1.78400 0.00005 0.00009 0.00000 0.00009 1.78409 A8 1.96255 -0.00005 -0.00015 -0.00015 -0.00030 1.96225 A9 2.01408 0.00001 -0.00001 0.00006 0.00004 2.01412 A10 2.12029 -0.00001 -0.00003 -0.00002 -0.00005 2.12023 A11 2.14880 0.00000 0.00005 -0.00004 0.00001 2.14880 A12 1.92753 -0.00005 -0.00014 0.00003 -0.00011 1.92742 A13 2.14373 0.00006 0.00009 0.00024 0.00033 2.14406 A14 2.21193 -0.00001 0.00004 -0.00026 -0.00022 2.21171 A15 1.95202 -0.00006 -0.00089 0.00131 0.00042 1.95244 A16 1.91220 -0.00001 -0.00018 -0.00057 -0.00075 1.91146 A17 1.85525 0.00003 0.00067 -0.00033 0.00034 1.85559 A18 1.92678 -0.00002 -0.00020 -0.00021 -0.00041 1.92638 A19 1.91563 0.00007 0.00042 0.00017 0.00059 1.91622 A20 1.90007 -0.00002 0.00023 -0.00041 -0.00018 1.89989 A21 1.91953 0.00016 0.00012 0.00084 0.00097 1.92049 A22 1.92635 0.00002 0.00015 0.00011 0.00026 1.92661 A23 1.86877 -0.00009 0.00016 -0.00026 -0.00009 1.86868 A24 1.91716 -0.00014 -0.00037 -0.00070 -0.00107 1.91608 A25 1.90521 -0.00010 -0.00032 0.00001 -0.00031 1.90490 A26 1.92621 0.00016 0.00026 0.00002 0.00028 1.92649 A27 1.93670 0.00001 -0.00008 0.00048 0.00041 1.93711 A28 1.92161 0.00008 -0.00083 0.00119 0.00036 1.92197 A29 1.88684 0.00000 0.00056 -0.00037 0.00019 1.88703 A30 1.91565 -0.00007 -0.00026 -0.00016 -0.00041 1.91524 A31 1.90941 -0.00001 0.00022 -0.00058 -0.00037 1.90904 A32 1.89287 -0.00001 0.00042 -0.00061 -0.00020 1.89267 A33 1.91463 0.00006 0.00001 0.00055 0.00057 1.91519 A34 1.93239 -0.00004 -0.00012 -0.00028 -0.00040 1.93200 A35 1.92672 0.00004 0.00009 0.00023 0.00032 1.92704 A36 1.90154 -0.00002 -0.00007 -0.00018 -0.00024 1.90129 A37 1.89345 -0.00002 0.00008 0.00001 0.00009 1.89354 A38 1.89443 -0.00002 0.00000 -0.00035 -0.00034 1.89408 A39 1.98232 -0.00000 0.00019 -0.00006 0.00013 1.98245 A40 2.14084 -0.00015 -0.00004 -0.00059 -0.00063 2.14021 A41 2.15999 0.00015 -0.00015 0.00063 0.00048 2.16047 A42 1.92776 0.00001 0.00004 0.00002 0.00006 1.92783 A43 2.11224 -0.00006 -0.00005 -0.00035 -0.00040 2.11184 A44 2.24285 0.00005 0.00002 0.00028 0.00030 2.24316 A45 1.98949 0.00002 0.00006 0.00008 0.00014 1.98964 A46 2.08456 0.00005 -0.00002 0.00029 0.00027 2.08482 A47 2.20906 -0.00008 -0.00005 -0.00036 -0.00041 2.20865 A48 2.11795 -0.00000 0.00005 -0.00008 -0.00003 2.11792 A49 2.09040 0.00004 -0.00011 0.00033 0.00022 2.09062 A50 2.07483 -0.00004 0.00005 -0.00024 -0.00019 2.07464 A51 2.10861 0.00002 -0.00004 0.00017 0.00012 2.10873 A52 2.09612 0.00000 0.00004 -0.00003 0.00001 2.09613 A53 2.07824 -0.00003 0.00000 -0.00013 -0.00013 2.07810 A54 2.09204 0.00001 0.00000 0.00004 0.00004 2.09208 A55 2.10274 -0.00000 -0.00003 0.00003 -0.00000 2.10274 A56 2.08836 -0.00000 0.00002 -0.00006 -0.00004 2.08831 A57 2.09456 0.00002 0.00000 0.00007 0.00007 2.09463 A58 2.09821 0.00002 -0.00001 0.00009 0.00008 2.09829 A59 2.09041 -0.00003 0.00000 -0.00016 -0.00015 2.09026 A60 2.09305 0.00002 -0.00001 0.00011 0.00010 2.09315 A61 2.08879 -0.00001 0.00002 -0.00011 -0.00008 2.08871 A62 2.10135 -0.00001 -0.00001 -0.00000 -0.00002 2.10133 A63 2.10736 0.00002 -0.00001 0.00009 0.00008 2.10744 A64 2.07928 -0.00001 -0.00001 -0.00006 -0.00007 2.07921 A65 2.09653 -0.00001 0.00003 -0.00004 -0.00001 2.09652 A66 2.09841 0.00005 0.00009 0.00022 0.00031 2.09872 A67 2.13793 -0.00006 -0.00019 0.00002 -0.00017 2.13776 A68 2.04630 0.00001 0.00009 -0.00019 -0.00010 2.04620 A69 2.09379 -0.00000 -0.00005 0.00013 0.00007 2.09386 A70 2.08504 -0.00001 0.00001 -0.00010 -0.00009 2.08496 A71 2.10428 0.00001 0.00005 -0.00002 0.00002 2.10430 A72 2.07360 -0.00000 -0.00004 0.00003 -0.00000 2.07360 A73 2.07576 0.00003 0.00005 0.00002 0.00007 2.07582 A74 2.13383 -0.00003 -0.00001 -0.00005 -0.00006 2.13376 A75 2.06557 0.00000 0.00001 -0.00003 -0.00002 2.06555 A76 2.09413 0.00001 0.00005 0.00006 0.00011 2.09424 A77 2.12348 -0.00001 -0.00006 -0.00003 -0.00009 2.12339 A78 2.08112 0.00002 -0.00001 0.00008 0.00007 2.08119 A79 2.12390 -0.00002 0.00000 -0.00012 -0.00012 2.12378 A80 2.07816 -0.00000 0.00001 0.00004 0.00005 2.07821 A81 2.08474 -0.00011 -0.00012 -0.00027 -0.00039 2.08436 A82 2.05264 0.00011 0.00013 0.00023 0.00036 2.05300 A83 2.14577 -0.00000 -0.00002 0.00006 0.00003 2.14580 A84 3.13961 0.00000 0.00006 0.00000 0.00006 3.13967 A85 3.14461 -0.00000 -0.00003 0.00005 0.00002 3.14462 D1 -0.00190 0.00007 -0.00046 0.00281 0.00235 0.00045 D2 3.13020 0.00004 0.00074 0.00019 0.00093 3.13113 D3 0.00907 -0.00006 0.00049 -0.00275 -0.00226 0.00681 D4 -3.10747 -0.00002 0.00000 -0.00083 -0.00083 -3.10830 D5 1.17083 0.00001 0.00147 -0.00094 0.00052 1.17136 D6 -0.94721 0.00007 0.00175 -0.00069 0.00106 -0.94614 D7 -3.04432 -0.00007 0.00125 -0.00062 0.00063 -3.04368 D8 0.00986 -0.00003 -0.00011 -0.00039 -0.00049 0.00936 D9 3.07200 -0.00003 0.00148 -0.00138 0.00011 3.07211 D10 -0.01204 0.00002 0.00023 -0.00002 0.00021 -0.01183 D11 3.12955 0.00004 -0.00074 0.00245 0.00172 3.13127 D12 -3.06456 0.00003 -0.00157 0.00115 -0.00042 -3.06499 D13 0.07703 0.00005 -0.00254 0.00362 0.00108 0.07811 D14 -1.59225 -0.00008 -0.00048 -0.00244 -0.00292 -1.59517 D15 2.54864 -0.00001 0.00050 -0.00266 -0.00216 2.54648 D16 0.49825 -0.00001 -0.00005 -0.00170 -0.00175 0.49650 D17 1.45214 -0.00008 0.00149 -0.00369 -0.00220 1.44994 D18 -0.69015 -0.00001 0.00247 -0.00391 -0.00144 -0.69159 D19 -2.74054 -0.00001 0.00192 -0.00295 -0.00103 -2.74157 D20 -0.00492 0.00003 -0.00004 0.00069 0.00064 -0.00427 D21 3.12957 0.00001 0.00033 -0.00015 0.00019 3.12976 D22 -0.00196 -0.00002 0.00018 -0.00070 -0.00053 -0.00249 D23 -3.13632 0.00000 -0.00021 0.00014 -0.00006 -3.13638 D24 0.00825 0.00000 -0.00024 0.00041 0.00017 0.00842 D25 -3.13334 -0.00002 0.00078 -0.00219 -0.00141 -3.13475 D26 -0.00589 -0.00006 0.00028 -0.00204 -0.00176 -0.00764 D27 -3.13788 -0.00002 -0.00092 0.00062 -0.00031 -3.13818 D28 0.01326 0.00001 0.00011 -0.00015 -0.00004 0.01321 D29 -3.14091 0.00000 -0.00011 0.00006 -0.00005 -3.14096 D30 0.88292 0.00002 0.00518 0.00081 0.00599 0.88891 D31 3.00646 0.00005 0.00521 0.00103 0.00624 3.01270 D32 -1.16254 0.00010 0.00510 0.00063 0.00572 -1.15682 D33 3.01690 -0.00005 0.00420 0.00083 0.00504 3.02193 D34 -1.14276 -0.00001 0.00423 0.00106 0.00529 -1.13747 D35 0.97143 0.00003 0.00412 0.00065 0.00477 0.97620 D36 -1.17176 -0.00003 0.00463 0.00030 0.00493 -1.16683 D37 0.95178 0.00000 0.00466 0.00053 0.00518 0.95696 D38 3.06596 0.00005 0.00454 0.00012 0.00467 3.07063 D39 -1.01781 0.00005 -0.00023 -0.00009 -0.00032 -1.01813 D40 1.10655 0.00002 -0.00116 0.00085 -0.00032 1.10623 D41 -3.11168 0.00005 -0.00081 0.00057 -0.00024 -3.11192 D42 -3.13725 -0.00007 -0.00024 -0.00075 -0.00099 -3.13825 D43 -1.01290 -0.00010 -0.00117 0.00018 -0.00099 -1.01389 D44 1.05205 -0.00007 -0.00082 -0.00009 -0.00091 1.05114 D45 1.04441 0.00004 0.00022 -0.00032 -0.00010 1.04431 D46 -3.11442 0.00001 -0.00071 0.00061 -0.00010 -3.11451 D47 -1.04946 0.00004 -0.00035 0.00033 -0.00002 -1.04948 D48 -0.04147 0.00004 0.00317 0.00110 0.00428 -0.03719 D49 3.13667 0.00004 0.00356 -0.00075 0.00281 3.13948 D50 2.03585 0.00012 0.00324 0.00196 0.00521 2.04105 D51 -1.06920 0.00012 0.00362 0.00011 0.00374 -1.06546 D52 -2.13867 -0.00001 0.00275 0.00111 0.00386 -2.13481 D53 1.03947 -0.00001 0.00313 -0.00074 0.00239 1.04186 D54 0.99633 0.00003 -0.00098 0.00131 0.00033 0.99666 D55 3.09559 0.00002 -0.00113 0.00127 0.00014 3.09573 D56 -1.08934 -0.00000 -0.00114 0.00081 -0.00033 -1.08968 D57 -1.13151 -0.00002 0.00028 -0.00040 -0.00012 -1.13163 D58 0.96775 -0.00003 0.00014 -0.00044 -0.00031 0.96744 D59 3.06601 -0.00006 0.00012 -0.00091 -0.00079 3.06522 D60 3.07671 0.00003 -0.00020 0.00079 0.00059 3.07730 D61 -1.10722 0.00003 -0.00035 0.00074 0.00040 -1.10682 D62 0.99104 0.00000 -0.00036 0.00028 -0.00008 0.99096 D63 2.35930 0.00003 0.00112 0.00011 0.00123 2.36053 D64 -0.79275 -0.00001 0.00243 -0.00278 -0.00034 -0.79310 D65 -1.78707 0.00004 0.00032 0.00140 0.00171 -1.78536 D66 1.34407 0.00001 0.00163 -0.00149 0.00014 1.34421 D67 0.29806 -0.00001 0.00068 0.00023 0.00091 0.29897 D68 -2.85399 -0.00005 0.00199 -0.00265 -0.00066 -2.85465 D69 -0.01441 0.00004 -0.00045 0.00225 0.00180 -0.01260 D70 3.14082 0.00004 -0.00022 0.00202 0.00181 -3.14056 D71 3.09975 0.00000 0.00009 0.00014 0.00023 3.09998 D72 -0.02821 0.00000 0.00032 -0.00009 0.00023 -0.02798 D73 2.86912 0.00002 -0.00076 0.00165 0.00089 2.87000 D74 -0.27273 0.00001 -0.00063 0.00121 0.00058 -0.27214 D75 -0.28678 0.00001 -0.00100 0.00188 0.00088 -0.28590 D76 2.85456 0.00001 -0.00087 0.00145 0.00058 2.85514 D77 3.12867 -0.00000 -0.00009 -0.00015 -0.00024 3.12843 D78 -0.03552 0.00000 -0.00015 0.00005 -0.00011 -0.03563 D79 -0.01267 0.00000 -0.00022 0.00028 0.00006 -0.01262 D80 3.10632 0.00000 -0.00028 0.00047 0.00019 3.10651 D81 -3.13193 0.00000 0.00008 0.00018 0.00026 -3.13167 D82 0.00371 0.00000 0.00017 0.00001 0.00018 0.00389 D83 0.00942 -0.00000 0.00021 -0.00024 -0.00004 0.00938 D84 -3.13813 -0.00000 0.00030 -0.00041 -0.00011 -3.13824 D85 0.00657 0.00000 0.00008 -0.00011 -0.00002 0.00655 D86 3.13763 0.00000 0.00001 -0.00002 -0.00000 3.13763 D87 -3.11265 -0.00000 0.00014 -0.00030 -0.00016 -3.11281 D88 0.01842 -0.00000 0.00007 -0.00021 -0.00014 0.01828 D89 3.14136 -0.00000 -0.00003 -0.00008 -0.00011 3.14126 D90 0.00292 -0.00000 0.00007 -0.00010 -0.00003 0.00290 D91 0.01022 -0.00000 0.00004 -0.00017 -0.00013 0.01009 D92 -3.12822 -0.00000 0.00014 -0.00019 -0.00005 -3.12827 D93 3.13862 0.00000 0.00001 0.00011 0.00013 3.13874 D94 -0.00105 0.00000 0.00000 0.00012 0.00012 -0.00092 D95 -0.00613 0.00000 -0.00008 0.00013 0.00005 -0.00608 D96 3.13739 0.00000 -0.00009 0.00014 0.00005 3.13743 D97 -0.00012 -0.00000 -0.00006 0.00004 -0.00002 -0.00013 D98 -3.13570 0.00000 -0.00015 0.00021 0.00006 -3.13564 D99 3.13953 -0.00000 -0.00005 0.00003 -0.00001 3.13952 D100 0.00395 0.00000 -0.00014 0.00020 0.00006 0.00402 D101 -3.10796 -0.00003 -0.00027 -0.00175 -0.00202 -3.10998 D102 0.02055 -0.00000 0.00009 -0.00103 -0.00094 0.01961 D103 -0.00104 -0.00003 -0.00064 0.00001 -0.00062 -0.00167 D104 3.12747 -0.00000 -0.00028 0.00073 0.00045 3.12792 D105 -0.02623 0.00003 0.00077 -0.00002 0.00075 -0.02548 D106 3.10571 0.00003 0.00034 0.00161 0.00195 3.10766 D107 -3.13231 0.00004 0.00114 -0.00182 -0.00068 -3.13299 D108 -0.00037 0.00003 0.00071 -0.00020 0.00052 0.00015 D109 -3.14143 0.00002 0.00012 0.00029 0.00041 -3.14102 D110 0.00186 0.00002 0.00014 0.00015 0.00030 0.00216 D111 0.01339 -0.00002 -0.00024 -0.00044 -0.00068 0.01272 D112 -3.12651 -0.00002 -0.00022 -0.00057 -0.00079 -3.12730 D113 -3.14108 0.00001 0.00033 -0.00027 0.00006 -3.14102 D114 -0.00150 -0.00000 0.00002 -0.00011 -0.00008 -0.00158 D115 -0.00118 0.00001 0.00031 -0.00014 0.00017 -0.00101 D116 3.13840 -0.00000 0.00000 0.00002 0.00003 3.13843 D117 -0.00024 -0.00002 -0.00025 -0.00004 -0.00029 -0.00053 D118 3.14129 -0.00002 -0.00049 0.00055 0.00006 3.14135 D119 -3.13979 -0.00000 0.00006 -0.00021 -0.00014 -3.13993 D120 0.00174 -0.00000 -0.00018 0.00039 0.00020 0.00194 D121 3.13312 -0.00001 -0.00070 0.00181 0.00111 3.13424 D122 0.00102 -0.00000 -0.00027 0.00021 -0.00006 0.00096 D123 -0.00841 -0.00001 -0.00046 0.00123 0.00078 -0.00763 D124 -3.14051 -0.00000 -0.00003 -0.00036 -0.00040 -3.14091 Item Value Threshold Converged? Maximum Force 0.000166 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.038718 0.000006 NO RMS Displacement 0.006400 0.000004 NO Predicted change in Energy=-3.509677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988439 7.933237 6.655319 2 9 0 -2.046133 10.786994 2.833543 3 9 0 2.370018 9.509696 -0.034022 4 8 0 1.064917 8.400396 4.432592 5 7 0 1.115531 11.124679 5.112926 6 7 0 2.085618 10.829433 6.000711 7 7 0 2.788096 12.421065 4.552257 8 7 0 -0.503322 7.369704 6.474234 9 7 0 3.786561 4.329581 11.994213 10 6 0 3.062617 11.633922 5.623704 11 6 0 1.554642 12.066658 4.254576 12 6 0 -0.123370 10.392311 5.118680 13 6 0 -0.074601 9.166586 4.168247 14 6 0 -1.364847 8.304132 4.350743 15 6 0 -1.343153 7.082338 3.427384 16 6 0 -1.490239 7.858213 5.778665 17 6 0 -2.203498 7.263592 8.025993 18 6 0 -0.879363 7.033273 7.754949 19 6 0 2.998864 4.793164 11.277183 20 6 0 0.115647 6.467882 8.674385 21 6 0 -0.117447 6.409836 10.054746 22 6 0 0.822079 5.860160 10.910320 23 6 0 2.026283 5.361088 10.396459 24 6 0 2.273880 5.424537 9.019794 25 6 0 1.325704 5.973070 8.171489 26 6 0 0.038260 9.653641 2.731319 27 6 0 1.164964 9.343693 1.971248 28 6 0 1.278928 9.821991 0.674930 29 6 0 0.302566 10.613500 0.089759 30 6 0 -0.825997 10.931155 0.837869 31 6 0 -0.937355 10.450351 2.131371 32 1 0 4.008342 11.657738 6.147432 33 1 0 0.947717 12.453273 3.447232 34 1 0 0.946489 8.016965 5.319735 35 1 0 -2.228980 8.928730 4.106098 36 1 0 -2.750698 7.055027 8.933941 37 1 0 -1.034124 6.817080 10.469633 38 1 0 0.637405 5.821387 11.978605 39 1 0 3.208369 5.041225 8.623952 40 1 0 1.511842 6.018751 7.104225 41 1 0 1.950412 8.738335 2.405836 42 1 0 0.430857 10.970033 -0.925909 43 1 0 -1.622479 11.546317 0.433973 44 1 0 -0.942163 11.058257 4.838514 45 1 0 -0.276904 10.057335 6.146360 46 1 0 -0.447452 6.488739 3.622280 47 1 0 -2.225225 6.458013 3.591985 48 1 0 -1.330180 7.395927 2.380485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861875 0.000000 3 F 8.714675 5.418192 0.000000 4 O 4.646337 4.234553 4.783772 0.000000 5 N 5.422808 3.912255 5.538320 2.808405 0.000000 6 N 5.878989 5.206162 6.183898 3.066113 1.347739 7 N 7.611295 5.384601 5.448377 4.376008 2.189164 8 N 2.554636 5.226161 7.429202 2.773085 4.309719 9 N 9.348302 12.634729 13.172647 9.008718 10.032939 10 C 7.167605 5.882313 6.082918 3.983120 2.076383 11 C 6.594567 4.077065 5.059147 3.703107 1.347927 12 C 4.076385 3.012414 5.791919 2.418774 1.439192 13 C 4.024565 2.879947 4.873700 1.398366 2.478500 14 C 2.843357 2.988420 5.884621 2.433047 3.832582 15 C 3.721634 3.817237 5.626813 2.923443 5.022619 16 C 1.737455 4.190527 7.170517 2.938486 4.231199 17 C 1.715606 6.276994 9.535506 4.988727 5.865996 18 C 2.543093 6.298572 8.795409 4.085010 5.263031 19 C 8.189597 11.518379 12.271287 7.975005 9.035104 20 C 3.982367 7.579146 9.495850 4.756946 5.947227 21 C 4.703133 8.661704 10.843425 6.080209 6.940574 22 C 6.076407 9.886083 11.640182 6.962236 7.836520 23 C 6.764578 10.159858 11.230495 6.762346 7.871732 24 C 6.290972 9.256790 9.933245 5.599979 7.006926 25 C 4.975224 7.939573 8.996040 4.465342 5.994836 26 C 5.245804 2.374791 3.620073 2.349250 2.999420 27 C 6.417216 3.624612 2.345382 2.637808 3.611717 28 C 7.585701 4.080058 1.338139 4.023276 4.628121 29 C 7.817997 3.615914 2.346926 4.933477 5.114140 30 C 6.892488 2.343551 3.604892 4.785638 4.699266 31 C 5.568564 1.354903 4.063555 3.675191 3.682218 32 H 7.942594 6.956776 6.746004 4.713248 3.118126 33 H 6.798225 3.480838 4.775638 4.172587 2.137256 34 H 4.156254 4.775981 5.737369 0.973688 3.119172 35 H 2.840125 2.259640 6.215214 3.351938 4.125730 36 H 2.453548 7.186017 10.614683 6.052362 6.790431 37 H 4.428786 8.665694 11.365084 6.584735 7.202134 38 H 6.778203 10.746664 12.684983 7.986011 8.688559 39 H 7.116156 9.703220 9.779089 5.783245 7.329099 40 H 4.911140 7.323527 7.992354 3.606882 5.494801 41 H 6.564947 4.511353 2.593063 2.237418 3.704052 42 H 8.853740 4.505825 2.586192 5.976504 6.079492 43 H 7.322931 2.552252 4.506315 5.753943 5.437562 44 H 4.153767 2.304830 6.091813 3.355200 2.076973 45 H 3.481846 3.825877 6.745608 2.735495 2.036194 46 H 4.212186 4.653265 5.516599 2.568715 5.114380 47 H 3.484651 4.398566 6.601284 3.912097 5.937313 48 H 4.616570 3.495309 4.897890 3.310074 5.229850 6 7 8 9 10 6 N 0.000000 7 N 2.263799 0.000000 8 N 4.347017 6.328007 0.000000 9 N 9.003519 11.038649 7.623360 0.000000 10 C 1.320554 1.357555 5.623422 9.719099 0.000000 11 C 2.204915 1.317431 5.587797 11.168966 2.082248 12 C 2.418406 3.593510 3.334372 9.965802 3.456467 13 C 3.284742 4.351337 2.954684 9.977521 4.248322 14 C 4.583148 5.851212 2.474791 10.037763 5.684221 15 C 5.693786 6.843578 3.173514 10.357712 6.704591 16 C 4.654483 6.373998 1.302483 8.884194 5.916797 17 C 5.934097 7.973856 2.304304 7.761186 7.252775 18 C 5.126333 7.261942 1.376526 6.859458 6.422413 19 C 8.069184 10.171231 6.478595 1.161683 8.874789 20 C 5.482011 7.718440 2.457045 5.391586 6.684254 21 C 6.389174 8.651847 3.726972 4.830142 7.552352 22 C 7.098906 9.345355 4.869730 3.507942 8.142766 23 C 7.016332 9.196648 5.081071 2.591410 7.949945 24 C 6.193804 8.317134 4.239859 3.512022 7.121236 25 C 5.373454 7.537512 2.859475 4.834262 6.446187 26 C 4.032752 4.305351 4.418041 11.322393 4.629702 27 C 4.392220 4.332018 5.191983 11.509731 4.710273 28 C 5.479930 4.905755 6.543855 12.828910 5.563722 29 C 6.177803 5.418398 7.206468 13.904743 6.267670 30 C 5.928135 5.392418 6.675078 13.759378 6.206401 31 C 4.924821 4.860390 5.342211 12.532153 5.440313 32 H 2.098686 2.148547 6.232908 9.377415 1.081321 33 H 3.232945 2.146884 6.091874 12.128656 3.143432 34 H 3.109875 4.834940 1.963100 8.137043 4.201521 35 H 5.081140 6.129152 3.319115 10.934407 6.133692 36 H 6.799995 8.869710 3.346623 7.715509 8.106700 37 H 6.767794 9.001631 4.068214 5.634803 7.966699 38 H 7.931776 10.165229 5.830665 3.484668 8.947178 39 H 6.453318 8.439039 4.880549 3.492764 7.244749 40 H 4.968865 7.009350 2.506561 5.651515 6.010573 41 H 4.161021 4.344115 4.944271 10.711934 4.469463 42 H 7.122926 6.137782 8.282341 14.909256 7.089735 43 H 6.726996 6.097426 7.428415 14.662132 6.992217 44 H 3.251234 3.981710 4.058767 10.901374 4.121428 45 H 2.489751 4.186002 2.717006 9.138725 3.729771 46 H 5.560126 6.821006 2.985442 9.626946 6.542109 47 H 6.595046 7.849426 3.479007 10.548423 7.673277 48 H 6.046708 6.850460 4.176501 11.314030 6.911999 11 12 13 14 15 11 C 0.000000 12 C 2.523062 0.000000 13 C 3.327507 1.551806 0.000000 14 C 4.763325 2.547838 1.562647 0.000000 15 C 5.824509 3.912067 2.549939 1.531614 0.000000 16 C 5.413424 2.953906 2.511836 1.501176 2.480351 17 C 7.170540 4.750609 4.799562 3.910693 4.681907 18 C 6.596359 4.336424 4.250070 3.665978 4.352623 19 C 10.213056 8.889655 8.894379 8.907550 9.258120 20 C 7.276793 5.301067 5.255899 4.925196 5.480572 21 C 8.272696 6.342310 6.500183 6.138405 6.773223 22 C 9.129961 7.414671 7.562541 7.333736 7.885193 23 C 9.105484 7.601918 7.595139 7.530733 7.929931 24 C 8.206241 6.756055 6.561692 6.582738 6.863402 25 C 7.247513 5.563196 5.308987 5.222165 5.555160 26 C 3.231467 2.504246 1.521421 2.532275 3.000734 27 C 3.574910 3.558895 2.528773 3.625276 3.677595 28 C 4.234196 4.694531 3.803270 4.775463 4.685830 29 C 4.585310 5.051771 4.343947 5.125371 5.130032 30 C 4.316330 4.371428 3.843139 4.419491 4.667593 31 C 3.651096 3.096765 2.557589 3.116828 3.631505 32 H 3.125822 4.441924 5.176238 6.583762 7.547943 33 H 1.081496 2.861561 3.516718 4.835251 5.839128 34 H 4.231363 2.612908 1.920984 2.522634 3.113997 35 H 4.917767 2.756987 2.168360 1.093938 2.157430 36 H 8.096225 5.709337 5.859353 4.948389 5.683670 37 H 8.537372 6.499573 6.793256 6.305673 7.054016 38 H 9.975237 8.278327 8.526371 8.267848 8.867694 39 H 8.437000 7.212596 6.902884 7.058412 7.203250 40 H 6.685769 5.073887 4.587551 4.591292 4.775078 41 H 3.827820 3.794170 2.718486 3.868092 3.825369 42 H 5.413216 6.097375 5.427553 6.178563 6.100199 43 H 4.996185 5.052280 4.690826 5.091093 5.381973 44 H 2.755338 1.091970 2.186399 2.828743 4.237926 45 H 3.312218 1.091746 2.178828 2.735248 4.168971 46 H 5.959980 4.193103 2.758253 2.160537 1.092073 47 H 6.795831 4.714582 3.506227 2.173504 1.093127 48 H 5.800875 4.234668 2.812082 2.169782 1.092933 16 17 18 19 20 16 C 0.000000 17 C 2.431624 0.000000 18 C 2.226970 1.371074 0.000000 19 C 7.731771 6.613458 5.697795 0.000000 20 C 3.591251 2.536140 1.468017 4.229915 0.000000 21 C 4.718816 3.032549 2.501651 3.717442 1.401107 22 C 5.972680 4.409431 3.771931 2.451829 2.422349 23 C 6.318669 5.208616 4.268085 1.429730 2.800189 24 C 5.531392 4.941324 3.759097 2.453577 2.421951 25 C 4.148362 3.760570 2.481906 3.719809 1.400706 26 C 3.853075 6.226667 5.739792 10.267483 6.743521 27 C 4.873724 7.234176 6.555037 10.520026 7.369084 28 C 6.129668 8.527064 7.909604 11.859808 8.751831 29 C 6.570343 8.971401 8.542254 12.895921 9.535034 30 C 5.856250 8.186431 7.939920 12.699756 9.067441 31 C 4.508615 6.819466 6.580609 11.451789 7.731746 32 H 6.693787 7.837377 6.918052 8.628776 6.962267 33 H 5.700332 7.604472 7.160380 11.144174 7.990017 34 H 2.484645 4.220642 3.198695 7.077876 3.787298 35 H 2.118779 4.258980 4.327625 9.790696 5.694058 36 H 3.491365 1.080415 2.211874 6.607895 2.937353 37 H 4.826715 2.745576 2.727673 4.584035 2.160285 38 H 6.864021 5.076794 4.648497 2.669405 3.407061 39 H 6.173168 5.880883 4.629577 2.673025 3.406291 40 H 3.762077 4.025300 2.677790 4.596399 2.148599 41 H 4.897823 7.142548 6.287119 9.765471 6.914913 42 H 7.637103 10.040621 9.621437 13.916316 10.608221 43 H 6.495023 8.736022 8.632292 13.584443 9.834427 44 H 3.380023 5.113754 4.970919 9.810176 6.074900 45 H 2.538408 3.879405 3.477853 8.047825 4.407854 46 H 2.759142 4.803830 4.190707 8.564440 5.083432 47 H 2.698580 4.506646 4.412770 9.440609 5.595584 48 H 3.433214 5.714189 5.405517 10.230652 6.524174 21 22 23 24 25 21 C 0.000000 22 C 1.384506 0.000000 23 C 2.410854 1.401154 0.000000 24 C 2.785747 2.423134 1.400191 0.000000 25 C 2.412489 2.787037 2.411601 1.385478 0.000000 26 C 8.011186 9.049913 9.007364 7.901155 6.693248 27 C 8.694541 9.599978 9.358803 8.140730 7.059032 28 C 10.078374 10.984899 10.722234 9.484951 8.427027 29 C 10.823501 11.829989 11.695601 10.514606 9.375220 30 C 10.290540 11.396728 11.424876 10.338085 9.110127 31 C 8.931847 10.061580 10.148666 9.111598 7.851784 32 H 7.734967 8.151643 7.850515 7.078956 6.603697 33 H 9.017592 9.959046 9.987700 9.067265 8.028357 34 H 5.112255 5.993489 5.830331 4.708831 3.528996 35 H 6.796309 8.063654 8.390707 7.529909 6.156225 36 H 2.933681 4.254234 5.275218 5.283205 4.285909 37 H 1.085485 2.134336 3.389891 3.870931 3.400384 38 H 2.148792 1.084824 2.155004 3.404424 3.871808 39 H 3.870571 3.404778 2.154395 1.084845 2.148834 40 H 3.393097 3.871341 3.396465 2.145507 1.084338 41 H 8.258558 9.048937 8.675344 7.404751 6.424929 42 H 11.902556 12.898068 12.735841 11.535436 10.417919 43 H 11.009443 12.168076 12.280946 11.241625 9.981083 44 H 7.035415 8.185328 8.494713 7.717827 6.489305 45 H 5.348379 6.443550 6.739639 6.018799 4.832258 46 H 6.441410 7.424442 7.299347 6.137699 4.909715 47 H 6.797965 7.949937 8.098112 7.125387 5.815163 48 H 7.831818 8.930222 8.925370 7.807436 6.527937 26 27 28 29 30 26 C 0.000000 27 C 1.394001 0.000000 28 C 2.407558 1.386433 0.000000 29 C 2.822946 2.428196 1.386433 0.000000 30 C 2.442158 2.787205 2.384849 1.390765 0.000000 31 C 1.395173 2.381192 2.725430 2.394202 1.384457 32 H 5.607833 5.556989 6.384978 7.177647 7.217356 33 H 3.029453 3.448944 3.836536 3.882474 3.503096 34 H 3.194290 3.608366 4.994282 5.874460 5.632170 35 H 2.748797 4.030959 4.987609 5.037672 4.081591 36 H 7.280357 8.309603 9.597147 10.010230 9.180154 37 H 8.311293 9.134677 10.503138 11.132894 10.475678 38 H 10.027834 10.622248 12.007891 12.822680 12.343714 39 H 8.126937 8.182005 9.474461 10.598414 10.563640 40 H 5.874195 6.125603 7.473601 8.472118 8.298459 41 H 2.144773 1.082707 2.149706 3.405268 3.869810 42 H 3.906704 3.402560 2.144741 1.084047 2.166127 43 H 3.408529 3.870995 3.383715 2.166663 1.084407 44 H 2.715593 3.949801 4.878220 4.929282 4.004349 45 H 3.453231 4.474353 5.693202 6.109625 5.407879 46 H 3.323602 3.671043 4.772612 5.482233 5.256548 47 H 4.009507 4.737860 5.666096 5.993611 5.436175 48 H 2.663266 3.191710 3.949956 4.273881 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.484324 0.000000 33 H 3.049046 4.158292 0.000000 34 H 4.431242 4.828588 4.815299 0.000000 35 H 2.807698 7.107652 4.790397 3.519635 0.000000 36 H 7.816098 8.639109 8.539515 5.258992 5.204904 37 H 9.095968 8.218264 9.220005 5.646592 6.810384 38 H 10.994326 8.912283 10.810298 7.018308 8.935777 39 H 9.412719 7.109947 9.319197 4.988885 8.067742 40 H 7.096965 6.240684 7.422594 2.738044 5.608074 41 H 3.368312 5.172768 3.986310 3.165287 4.516022 42 H 3.389548 7.956350 4.646666 6.927811 6.046713 43 H 2.133470 8.022604 4.063029 6.551839 4.550176 44 H 2.774562 5.155593 2.730087 3.612207 2.593688 45 H 4.087884 4.574344 3.811235 2.518553 3.040891 46 H 4.261124 7.276610 6.128034 2.675799 3.059653 47 H 4.441932 8.510277 6.784663 3.933855 2.523642 48 H 3.089640 7.800817 5.648320 3.769363 2.476907 36 37 38 39 40 36 H 0.000000 37 H 2.315511 0.000000 38 H 4.719225 2.462197 0.000000 39 H 6.297775 4.955699 4.297930 0.000000 40 H 4.752996 4.294793 4.956125 2.478575 0.000000 41 H 8.218888 8.810420 10.093091 7.342755 5.446406 42 H 11.075478 12.216856 13.895240 11.578652 9.495618 43 H 9.679567 11.109739 13.082829 11.520810 9.212502 44 H 6.005762 7.050216 8.994485 8.231715 6.045842 45 H 4.785824 5.455577 7.265968 6.591429 4.519654 46 H 5.817162 6.880279 8.452837 6.362158 4.022893 47 H 5.400838 6.989256 8.884556 7.540021 5.147275 48 H 6.714303 8.115234 9.923430 8.069940 5.682201 41 42 43 44 45 41 H 0.000000 42 H 4.288362 0.000000 43 H 4.953640 2.529342 0.000000 44 H 4.434743 5.926342 4.483415 0.000000 45 H 4.548869 7.165957 6.054668 1.776198 0.000000 46 H 3.505734 6.445110 6.093035 4.754415 4.374350 47 H 4.903341 6.915523 6.018901 4.935821 4.824511 48 H 3.544712 5.177618 4.593483 4.427768 4.730148 46 47 48 46 H 0.000000 47 H 1.778296 0.000000 48 H 1.773203 1.774406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340589 0.0734728 0.0657595 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.2067603175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.1693520796 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.002907 0.000026 -0.000018 Rot= 1.000000 0.000005 -0.000015 0.000089 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76754945 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038214 0.000084781 0.000021972 2 9 -0.000000488 0.000010569 -0.000022755 3 9 -0.000000794 -0.000000512 0.000009573 4 8 0.000002076 0.000080951 -0.000033898 5 7 -0.000092063 -0.000000703 0.000015091 6 7 0.000033735 0.000004430 0.000009616 7 7 0.000009807 -0.000033472 -0.000018376 8 7 -0.000012937 0.000025946 0.000024829 9 7 -0.000004980 0.000004546 -0.000003079 10 6 0.000029394 0.000014132 0.000041831 11 6 0.000011965 -0.000014273 -0.000025923 12 6 0.000009438 -0.000078241 -0.000052838 13 6 0.000015272 0.000052461 0.000057204 14 6 -0.000023659 0.000033945 -0.000041557 15 6 0.000016632 0.000039582 0.000014529 16 6 0.000032077 -0.000069773 -0.000043551 17 6 -0.000004865 -0.000087133 -0.000021381 18 6 0.000032904 0.000035754 0.000023079 19 6 -0.000001756 -0.000001055 -0.000005266 20 6 -0.000013026 0.000003266 -0.000005370 21 6 0.000003845 -0.000008876 0.000005197 22 6 -0.000021076 0.000012672 -0.000005459 23 6 0.000016804 -0.000007961 -0.000000044 24 6 -0.000004634 0.000001913 -0.000003051 25 6 -0.000007031 0.000015736 0.000013137 26 6 0.000038960 -0.000064963 0.000038907 27 6 -0.000017492 -0.000007821 0.000010797 28 6 0.000003661 -0.000008439 0.000026914 29 6 -0.000004549 0.000009529 0.000009470 30 6 -0.000005150 -0.000005930 0.000008359 31 6 -0.000042473 -0.000045904 -0.000007560 32 1 0.000005638 -0.000000694 -0.000000250 33 1 0.000005033 0.000014339 0.000012480 34 1 -0.000049630 0.000034429 -0.000037531 35 1 0.000004047 -0.000004558 -0.000011697 36 1 -0.000010285 -0.000001324 -0.000007650 37 1 0.000004499 -0.000005891 0.000012369 38 1 -0.000006201 0.000001699 0.000000911 39 1 0.000001442 0.000000021 -0.000004819 40 1 0.000006505 -0.000000471 -0.000008719 41 1 0.000003189 0.000004901 0.000009304 42 1 -0.000003607 0.000003635 0.000005412 43 1 0.000003453 0.000002219 0.000000520 44 1 -0.000028963 -0.000022808 0.000015070 45 1 0.000037430 -0.000021633 -0.000027609 46 1 -0.000000248 0.000001415 0.000006537 47 1 -0.000010854 -0.000007675 0.000003159 48 1 0.000000741 0.000007239 -0.000007885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092063 RMS 0.000026298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133972 RMS 0.000025531 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -1.93D-06 DEPred=-3.51D-06 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 3.8512D-01 6.2648D-02 Trust test= 5.51D-01 RLast= 2.09D-02 DXMaxT set to 2.29D-01 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00275 0.00330 0.00670 0.00721 0.01017 Eigenvalues --- 0.01052 0.01175 0.01338 0.01449 0.01594 Eigenvalues --- 0.01694 0.01695 0.01802 0.01814 0.02076 Eigenvalues --- 0.02079 0.02086 0.02141 0.02148 0.02166 Eigenvalues --- 0.02183 0.02184 0.02189 0.02206 0.02213 Eigenvalues --- 0.02219 0.02236 0.02237 0.02251 0.02263 Eigenvalues --- 0.02266 0.02274 0.02363 0.02452 0.02481 Eigenvalues --- 0.02552 0.02738 0.03207 0.04474 0.04741 Eigenvalues --- 0.05125 0.05494 0.05571 0.05622 0.05832 Eigenvalues --- 0.05862 0.06858 0.07997 0.09570 0.12826 Eigenvalues --- 0.15273 0.15981 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16023 0.16640 0.17090 Eigenvalues --- 0.18263 0.19087 0.21400 0.22002 0.22395 Eigenvalues --- 0.22889 0.22970 0.23398 0.23492 0.23730 Eigenvalues --- 0.23839 0.24180 0.24326 0.24714 0.24925 Eigenvalues --- 0.25000 0.25000 0.25052 0.25066 0.25261 Eigenvalues --- 0.26500 0.27181 0.28341 0.29206 0.30233 Eigenvalues --- 0.30945 0.33090 0.33638 0.34431 0.34460 Eigenvalues --- 0.34500 0.34572 0.34709 0.34887 0.35336 Eigenvalues --- 0.35417 0.35421 0.35454 0.35491 0.35504 Eigenvalues --- 0.35631 0.35830 0.35831 0.35954 0.36049 Eigenvalues --- 0.37309 0.40798 0.41027 0.41747 0.42436 Eigenvalues --- 0.43150 0.43679 0.45479 0.45515 0.46555 Eigenvalues --- 0.46723 0.46971 0.47155 0.47441 0.47655 Eigenvalues --- 0.47817 0.48174 0.48459 0.49737 0.52142 Eigenvalues --- 0.52923 0.53968 0.54603 0.57582 0.58626 Eigenvalues --- 0.61980 0.63968 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.50008556D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98825 0.34096 -0.08960 -0.10600 -0.06688 RFO-DIIS coefs: -0.03749 -0.02925 Iteration 1 RMS(Cart)= 0.00268424 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28331 -0.00002 -0.00005 -0.00002 -0.00007 3.28325 R2 3.24203 0.00000 -0.00003 -0.00003 -0.00007 3.24196 R3 2.56040 -0.00001 -0.00001 -0.00003 -0.00004 2.56036 R4 2.52872 -0.00001 -0.00003 0.00001 -0.00001 2.52871 R5 2.64253 -0.00012 0.00011 -0.00025 -0.00014 2.64238 R6 1.84000 -0.00004 -0.00001 -0.00004 -0.00005 1.83995 R7 2.54686 0.00006 -0.00004 0.00012 0.00008 2.54694 R8 2.54721 0.00002 0.00007 -0.00002 0.00005 2.54726 R9 2.71968 -0.00000 0.00007 -0.00014 -0.00007 2.71961 R10 2.49549 0.00000 -0.00000 -0.00003 -0.00003 2.49545 R11 2.56541 0.00001 -0.00001 0.00000 -0.00001 2.56540 R12 2.48958 0.00002 -0.00001 0.00001 -0.00000 2.48958 R13 2.46134 -0.00000 0.00003 0.00001 0.00004 2.46138 R14 2.60126 -0.00000 -0.00001 0.00002 0.00001 2.60127 R15 2.19526 -0.00001 0.00000 -0.00000 -0.00000 2.19526 R16 2.04340 0.00001 -0.00001 0.00002 0.00001 2.04341 R17 2.04373 -0.00001 -0.00001 0.00000 -0.00001 2.04372 R18 2.93249 -0.00013 0.00046 -0.00073 -0.00027 2.93222 R19 2.06352 0.00000 -0.00004 0.00007 0.00003 2.06356 R20 2.06310 -0.00002 0.00003 -0.00006 -0.00002 2.06308 R21 2.95298 -0.00008 -0.00009 -0.00004 -0.00012 2.95285 R22 2.87507 -0.00012 0.00030 -0.00059 -0.00028 2.87479 R23 2.89433 -0.00004 0.00009 -0.00018 -0.00010 2.89424 R24 2.83681 -0.00001 -0.00011 0.00014 0.00003 2.83684 R25 2.06724 -0.00000 0.00001 0.00002 0.00003 2.06728 R26 2.06372 -0.00000 -0.00001 0.00000 -0.00001 2.06371 R27 2.06571 0.00001 -0.00003 0.00005 0.00002 2.06573 R28 2.06534 0.00001 -0.00001 0.00002 0.00002 2.06536 R29 2.59096 -0.00001 0.00004 -0.00005 -0.00001 2.59095 R30 2.04169 -0.00000 -0.00000 -0.00001 -0.00001 2.04168 R31 2.77415 -0.00003 0.00005 -0.00004 0.00001 2.77416 R32 2.70180 -0.00001 0.00002 -0.00002 -0.00001 2.70179 R33 2.64771 0.00001 -0.00000 0.00002 0.00002 2.64773 R34 2.64695 -0.00001 0.00002 -0.00004 -0.00002 2.64693 R35 2.61634 -0.00002 0.00002 -0.00004 -0.00003 2.61631 R36 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R37 2.64780 0.00002 -0.00002 0.00004 0.00002 2.64781 R38 2.05002 0.00000 -0.00000 0.00001 0.00000 2.05002 R39 2.64598 -0.00000 -0.00000 -0.00000 -0.00001 2.64597 R40 2.61817 -0.00001 0.00001 -0.00003 -0.00002 2.61816 R41 2.05006 0.00000 -0.00000 0.00001 0.00000 2.05006 R42 2.04910 0.00001 -0.00002 0.00003 0.00001 2.04911 R43 2.63428 -0.00005 0.00005 -0.00009 -0.00004 2.63424 R44 2.63650 0.00001 0.00005 -0.00005 0.00000 2.63650 R45 2.61998 -0.00004 0.00004 -0.00008 -0.00004 2.61994 R46 2.04602 0.00000 -0.00001 0.00004 0.00002 2.04604 R47 2.61998 0.00001 -0.00002 0.00004 0.00002 2.62000 R48 2.62816 -0.00001 -0.00001 0.00000 -0.00001 2.62816 R49 2.04855 -0.00000 0.00001 -0.00001 -0.00000 2.04855 R50 2.61625 -0.00002 0.00003 -0.00005 -0.00002 2.61623 R51 2.04923 -0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.56253 0.00001 -0.00006 0.00011 0.00005 1.56258 A2 1.86386 -0.00010 0.00016 -0.00056 -0.00039 1.86347 A3 1.91567 -0.00003 -0.00004 -0.00003 -0.00008 1.91559 A4 2.10076 -0.00003 -0.00009 -0.00011 -0.00021 2.10055 A5 2.26347 0.00006 0.00000 0.00015 0.00014 2.26361 A6 1.78341 0.00003 0.00001 0.00008 0.00010 1.78351 A7 1.78409 0.00003 -0.00004 0.00014 0.00010 1.78419 A8 1.96225 0.00001 -0.00012 0.00013 0.00001 1.96226 A9 2.01412 -0.00003 0.00003 -0.00012 -0.00010 2.01403 A10 2.12023 0.00002 0.00001 0.00006 0.00006 2.12030 A11 2.14880 0.00001 -0.00003 0.00007 0.00004 2.14884 A12 1.92742 -0.00000 0.00003 -0.00005 -0.00002 1.92740 A13 2.14406 0.00001 -0.00006 0.00012 0.00006 2.14412 A14 2.21171 -0.00001 0.00003 -0.00007 -0.00004 2.21167 A15 1.95244 -0.00006 0.00029 -0.00052 -0.00023 1.95221 A16 1.91146 0.00006 0.00004 0.00044 0.00048 1.91193 A17 1.85559 -0.00001 -0.00016 -0.00009 -0.00026 1.85533 A18 1.92638 0.00001 0.00008 -0.00000 0.00008 1.92645 A19 1.91622 -0.00000 -0.00013 0.00001 -0.00012 1.91610 A20 1.89989 -0.00000 -0.00014 0.00018 0.00005 1.89993 A21 1.92049 -0.00006 -0.00010 -0.00000 -0.00011 1.92039 A22 1.92661 0.00006 -0.00058 0.00075 0.00017 1.92678 A23 1.86868 -0.00003 0.00038 -0.00075 -0.00037 1.86831 A24 1.91608 -0.00001 -0.00002 -0.00001 -0.00004 1.91604 A25 1.90490 0.00009 0.00015 0.00010 0.00025 1.90515 A26 1.92649 -0.00005 0.00020 -0.00011 0.00009 1.92658 A27 1.93711 -0.00000 -0.00001 -0.00007 -0.00008 1.93702 A28 1.92197 -0.00003 -0.00052 0.00041 -0.00011 1.92186 A29 1.88703 0.00001 0.00008 0.00006 0.00014 1.88717 A30 1.91524 0.00002 0.00016 -0.00012 0.00003 1.91527 A31 1.90904 -0.00001 0.00018 -0.00025 -0.00007 1.90897 A32 1.89267 0.00001 0.00011 -0.00001 0.00009 1.89276 A33 1.91519 -0.00001 0.00002 0.00002 0.00003 1.91523 A34 1.93200 -0.00000 0.00002 -0.00008 -0.00006 1.93194 A35 1.92704 -0.00000 -0.00005 0.00004 -0.00001 1.92703 A36 1.90129 0.00000 0.00004 -0.00003 0.00001 1.90130 A37 1.89354 0.00001 -0.00004 0.00008 0.00004 1.89358 A38 1.89408 0.00000 0.00001 -0.00003 -0.00002 1.89407 A39 1.98245 -0.00001 0.00013 -0.00017 -0.00004 1.98241 A40 2.14021 -0.00001 0.00022 -0.00030 -0.00008 2.14013 A41 2.16047 0.00003 -0.00033 0.00046 0.00013 2.16060 A42 1.92783 -0.00001 0.00003 -0.00005 -0.00002 1.92781 A43 2.11184 -0.00001 -0.00001 -0.00007 -0.00008 2.11176 A44 2.24316 0.00001 -0.00001 0.00014 0.00013 2.24329 A45 1.98964 -0.00001 0.00003 -0.00004 -0.00001 1.98962 A46 2.08482 -0.00001 -0.00007 0.00005 -0.00002 2.08480 A47 2.20865 0.00001 0.00004 -0.00002 0.00002 2.20867 A48 2.11792 0.00003 -0.00001 0.00009 0.00008 2.11800 A49 2.09062 -0.00003 0.00004 -0.00009 -0.00005 2.09057 A50 2.07464 0.00000 -0.00003 0.00000 -0.00003 2.07461 A51 2.10873 -0.00000 0.00003 -0.00001 0.00002 2.10875 A52 2.09613 0.00002 -0.00002 0.00010 0.00008 2.09621 A53 2.07810 -0.00001 -0.00000 -0.00009 -0.00009 2.07801 A54 2.09208 0.00000 -0.00001 0.00001 0.00001 2.09209 A55 2.10274 -0.00001 0.00002 -0.00005 -0.00002 2.10272 A56 2.08831 0.00001 -0.00002 0.00003 0.00002 2.08833 A57 2.09463 0.00000 -0.00000 0.00002 0.00002 2.09465 A58 2.09829 -0.00000 0.00001 -0.00000 0.00001 2.09829 A59 2.09026 -0.00000 -0.00001 -0.00002 -0.00002 2.09024 A60 2.09315 -0.00000 0.00001 -0.00000 0.00001 2.09315 A61 2.08871 0.00001 -0.00002 0.00003 0.00001 2.08871 A62 2.10133 -0.00000 0.00001 -0.00003 -0.00002 2.10131 A63 2.10744 0.00000 0.00000 0.00002 0.00002 2.10746 A64 2.07921 0.00000 -0.00003 0.00003 0.00000 2.07921 A65 2.09652 -0.00001 0.00002 -0.00005 -0.00003 2.09650 A66 2.09872 -0.00007 0.00007 -0.00023 -0.00016 2.09856 A67 2.13776 0.00004 0.00001 0.00007 0.00009 2.13784 A68 2.04620 0.00003 -0.00008 0.00016 0.00008 2.04628 A69 2.09386 -0.00001 0.00004 -0.00007 -0.00003 2.09383 A70 2.08496 -0.00000 0.00003 -0.00004 -0.00001 2.08495 A71 2.10430 0.00001 -0.00007 0.00011 0.00004 2.10434 A72 2.07360 -0.00001 0.00003 -0.00004 -0.00001 2.07358 A73 2.07582 0.00001 -0.00003 0.00007 0.00004 2.07586 A74 2.13376 -0.00000 0.00001 -0.00003 -0.00002 2.13374 A75 2.06555 0.00001 -0.00001 0.00004 0.00003 2.06558 A76 2.09424 0.00000 -0.00004 0.00004 -0.00000 2.09424 A77 2.12339 -0.00001 0.00006 -0.00009 -0.00003 2.12336 A78 2.08119 -0.00001 0.00001 -0.00001 -0.00000 2.08119 A79 2.12378 0.00000 0.00001 -0.00001 -0.00000 2.12378 A80 2.07821 0.00000 -0.00002 0.00002 0.00000 2.07821 A81 2.08436 0.00004 0.00001 0.00005 0.00005 2.08441 A82 2.05300 -0.00002 -0.00004 0.00005 0.00000 2.05301 A83 2.14580 -0.00002 0.00004 -0.00010 -0.00006 2.14574 A84 3.13967 -0.00000 -0.00003 -0.00002 -0.00005 3.13962 A85 3.14462 -0.00000 -0.00001 -0.00011 -0.00012 3.14451 D1 0.00045 -0.00005 -0.00103 -0.00057 -0.00161 -0.00116 D2 3.13113 -0.00003 0.00008 -0.00090 -0.00081 3.13032 D3 0.00681 0.00005 0.00077 0.00093 0.00169 0.00850 D4 -3.10830 0.00001 0.00047 0.00008 0.00055 -3.10776 D5 1.17136 -0.00002 -0.00117 0.00101 -0.00016 1.17120 D6 -0.94614 -0.00001 -0.00069 0.00054 -0.00015 -0.94630 D7 -3.04368 0.00004 -0.00083 0.00070 -0.00014 -3.04382 D8 0.00936 -0.00000 0.00088 -0.00080 0.00009 0.00945 D9 3.07211 -0.00001 -0.00097 -0.00069 -0.00166 3.07044 D10 -0.01183 0.00001 -0.00084 0.00093 0.00009 -0.01174 D11 3.13127 0.00000 0.00019 0.00019 0.00038 3.13165 D12 -3.06499 0.00003 0.00125 0.00083 0.00207 -3.06291 D13 0.07811 0.00002 0.00228 0.00009 0.00236 0.08047 D14 -1.59517 0.00002 0.00017 -0.00079 -0.00062 -1.59579 D15 2.54648 0.00001 -0.00015 -0.00075 -0.00090 2.54558 D16 0.49650 -0.00002 0.00008 -0.00114 -0.00105 0.49545 D17 1.44994 -0.00000 -0.00210 -0.00068 -0.00278 1.44716 D18 -0.69159 -0.00002 -0.00243 -0.00063 -0.00305 -0.69465 D19 -2.74157 -0.00004 -0.00219 -0.00102 -0.00321 -2.74478 D20 -0.00427 -0.00001 -0.00068 0.00044 -0.00024 -0.00451 D21 3.12976 0.00001 -0.00043 0.00050 0.00007 3.12983 D22 -0.00249 0.00001 0.00020 0.00009 0.00029 -0.00219 D23 -3.13638 -0.00000 -0.00005 0.00003 -0.00002 -3.13640 D24 0.00842 -0.00001 0.00039 -0.00060 -0.00022 0.00821 D25 -3.13475 -0.00000 -0.00069 0.00017 -0.00052 -3.13527 D26 -0.00764 0.00003 0.00100 0.00005 0.00105 -0.00659 D27 -3.13818 0.00002 -0.00013 0.00038 0.00025 -3.13793 D28 0.01321 0.00001 -0.00040 0.00070 0.00030 0.01351 D29 -3.14096 -0.00000 -0.00035 0.00010 -0.00025 -3.14122 D30 0.88891 -0.00005 -0.00112 -0.00084 -0.00195 0.88696 D31 3.01270 -0.00002 -0.00193 0.00009 -0.00184 3.01086 D32 -1.15682 -0.00004 -0.00160 0.00001 -0.00159 -1.15841 D33 3.02193 -0.00001 -0.00081 -0.00063 -0.00145 3.02048 D34 -1.13747 0.00002 -0.00163 0.00029 -0.00134 -1.13880 D35 0.97620 0.00001 -0.00130 0.00021 -0.00109 0.97511 D36 -1.16683 -0.00001 -0.00101 -0.00041 -0.00142 -1.16824 D37 0.95696 0.00002 -0.00183 0.00052 -0.00131 0.95565 D38 3.07063 0.00001 -0.00150 0.00044 -0.00106 3.06957 D39 -1.01813 -0.00001 -0.00051 0.00014 -0.00037 -1.01850 D40 1.10623 -0.00001 -0.00067 0.00021 -0.00046 1.10577 D41 -3.11192 -0.00000 -0.00078 0.00045 -0.00033 -3.11225 D42 -3.13825 0.00003 0.00002 -0.00034 -0.00032 -3.13857 D43 -1.01389 0.00003 -0.00014 -0.00027 -0.00041 -1.01430 D44 1.05114 0.00004 -0.00025 -0.00002 -0.00028 1.05087 D45 1.04431 -0.00004 -0.00028 -0.00039 -0.00066 1.04365 D46 -3.11451 -0.00004 -0.00044 -0.00032 -0.00075 -3.11527 D47 -1.04948 -0.00004 -0.00055 -0.00007 -0.00062 -1.05010 D48 -0.03719 -0.00000 -0.00107 0.00008 -0.00098 -0.03818 D49 3.13948 -0.00001 -0.00112 -0.00000 -0.00112 3.13836 D50 2.04105 -0.00004 -0.00090 -0.00029 -0.00118 2.03987 D51 -1.06546 -0.00004 -0.00095 -0.00037 -0.00132 -1.06678 D52 -2.13481 -0.00002 -0.00071 -0.00031 -0.00101 -2.13583 D53 1.04186 -0.00003 -0.00076 -0.00039 -0.00115 1.04071 D54 0.99666 -0.00001 0.00002 0.00022 0.00024 0.99691 D55 3.09573 -0.00001 0.00010 0.00015 0.00024 3.09597 D56 -1.08968 -0.00001 0.00009 0.00009 0.00017 -1.08950 D57 -1.13163 0.00002 0.00058 -0.00016 0.00042 -1.13121 D58 0.96744 0.00002 0.00065 -0.00023 0.00042 0.96785 D59 3.06522 0.00002 0.00064 -0.00029 0.00035 3.06557 D60 3.07730 -0.00000 0.00024 0.00009 0.00032 3.07762 D61 -1.10682 -0.00000 0.00031 0.00001 0.00032 -1.10650 D62 0.99096 -0.00000 0.00030 -0.00005 0.00025 0.99121 D63 2.36053 -0.00000 -0.00020 0.00024 0.00004 2.36057 D64 -0.79310 0.00002 0.00104 -0.00012 0.00092 -0.79218 D65 -1.78536 -0.00001 -0.00045 0.00034 -0.00011 -1.78547 D66 1.34421 0.00001 0.00079 -0.00002 0.00076 1.34497 D67 0.29897 -0.00001 -0.00007 -0.00005 -0.00012 0.29885 D68 -2.85465 0.00001 0.00117 -0.00041 0.00076 -2.85390 D69 -0.01260 -0.00005 -0.00039 -0.00112 -0.00150 -0.01410 D70 -3.14056 -0.00003 -0.00043 -0.00046 -0.00090 -3.14146 D71 3.09998 -0.00000 -0.00006 -0.00019 -0.00025 3.09973 D72 -0.02798 0.00001 -0.00011 0.00046 0.00035 -0.02762 D73 2.87000 0.00002 0.00084 0.00083 0.00166 2.87167 D74 -0.27214 0.00002 0.00075 0.00095 0.00170 -0.27044 D75 -0.28590 0.00000 0.00089 0.00014 0.00103 -0.28487 D76 2.85514 0.00000 0.00080 0.00027 0.00107 2.85622 D77 3.12843 0.00000 0.00006 0.00000 0.00006 3.12849 D78 -0.03563 0.00000 0.00012 0.00001 0.00014 -0.03549 D79 -0.01262 -0.00000 0.00015 -0.00012 0.00002 -0.01260 D80 3.10651 -0.00000 0.00021 -0.00011 0.00010 3.10661 D81 -3.13167 -0.00000 -0.00004 0.00001 -0.00004 -3.13171 D82 0.00389 -0.00000 -0.00008 0.00000 -0.00008 0.00381 D83 0.00938 0.00000 -0.00013 0.00013 0.00000 0.00938 D84 -3.13824 0.00000 -0.00016 0.00013 -0.00004 -3.13828 D85 0.00655 -0.00000 -0.00006 0.00003 -0.00003 0.00652 D86 3.13763 0.00000 -0.00001 0.00003 0.00002 3.13765 D87 -3.11281 -0.00000 -0.00012 0.00002 -0.00010 -3.11291 D88 0.01828 -0.00000 -0.00007 0.00001 -0.00005 0.01822 D89 3.14126 0.00000 0.00000 -0.00002 -0.00002 3.14124 D90 0.00290 0.00000 -0.00005 0.00005 0.00000 0.00290 D91 0.01009 -0.00000 -0.00005 -0.00001 -0.00006 0.01003 D92 -3.12827 0.00000 -0.00010 0.00006 -0.00004 -3.12832 D93 3.13874 0.00000 0.00002 0.00003 0.00004 3.13879 D94 -0.00092 -0.00000 0.00000 0.00002 0.00003 -0.00090 D95 -0.00608 -0.00000 0.00007 -0.00005 0.00002 -0.00606 D96 3.13743 -0.00000 0.00006 -0.00005 0.00001 3.13744 D97 -0.00013 -0.00000 0.00002 -0.00005 -0.00003 -0.00016 D98 -3.13564 -0.00000 0.00006 -0.00004 0.00002 -3.13562 D99 3.13952 -0.00000 0.00003 -0.00004 -0.00001 3.13951 D100 0.00402 -0.00000 0.00007 -0.00004 0.00003 0.00405 D101 -3.10998 0.00001 0.00017 -0.00012 0.00005 -3.10993 D102 0.01961 -0.00001 0.00006 -0.00016 -0.00010 0.01951 D103 -0.00167 0.00001 0.00022 -0.00004 0.00018 -0.00149 D104 3.12792 0.00000 0.00011 -0.00008 0.00003 3.12795 D105 -0.02548 0.00000 -0.00066 0.00092 0.00027 -0.02521 D106 3.10766 -0.00001 -0.00024 0.00012 -0.00012 3.10754 D107 -3.13299 -0.00000 -0.00071 0.00085 0.00014 -3.13285 D108 0.00015 -0.00001 -0.00029 0.00004 -0.00024 -0.00010 D109 -3.14102 -0.00001 0.00001 -0.00012 -0.00011 -3.14112 D110 0.00216 -0.00001 -0.00001 -0.00001 -0.00001 0.00214 D111 0.01272 0.00000 0.00012 -0.00007 0.00005 0.01276 D112 -3.12730 0.00001 0.00010 0.00004 0.00014 -3.12716 D113 -3.14102 -0.00000 -0.00017 0.00016 -0.00001 -3.14103 D114 -0.00158 0.00000 -0.00002 -0.00003 -0.00005 -0.00163 D115 -0.00101 -0.00000 -0.00015 0.00005 -0.00011 -0.00112 D116 3.13843 -0.00000 -0.00001 -0.00014 -0.00015 3.13828 D117 -0.00053 0.00001 0.00009 -0.00004 0.00005 -0.00048 D118 3.14135 0.00000 0.00029 -0.00035 -0.00006 3.14128 D119 -3.13993 0.00000 -0.00006 0.00015 0.00009 -3.13984 D120 0.00194 -0.00000 0.00014 -0.00017 -0.00002 0.00192 D121 3.13424 -0.00000 0.00055 -0.00080 -0.00025 3.13399 D122 0.00096 0.00000 0.00014 -0.00001 0.00013 0.00109 D123 -0.00763 -0.00000 0.00035 -0.00049 -0.00014 -0.00777 D124 -3.14091 0.00001 -0.00006 0.00030 0.00024 -3.14067 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.012569 0.000006 NO RMS Displacement 0.002685 0.000004 NO Predicted change in Energy=-7.475817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988801 7.933785 6.655775 2 9 0 -2.048112 10.785457 2.831656 3 9 0 2.371112 9.510904 -0.032406 4 8 0 1.063779 8.401383 4.432496 5 7 0 1.115359 11.123753 5.114198 6 7 0 2.083499 10.827565 6.003855 7 7 0 2.792195 12.414619 4.553544 8 7 0 -0.503595 7.371000 6.474236 9 7 0 3.788664 4.332162 11.992967 10 6 0 3.063127 11.628849 5.626904 11 6 0 1.558188 12.063061 4.254792 12 6 0 -0.124485 10.393040 5.118422 13 6 0 -0.075786 9.167365 4.168154 14 6 0 -1.366009 8.305026 4.350793 15 6 0 -1.344528 7.083477 3.427190 16 6 0 -1.490892 7.858830 5.778688 17 6 0 -2.203910 7.262587 8.025674 18 6 0 -0.879461 7.033873 7.754827 19 6 0 3.000549 4.795298 11.276108 20 6 0 0.115911 6.468816 8.674083 21 6 0 -0.117892 6.408279 10.054227 22 6 0 0.822083 5.858996 10.909535 23 6 0 2.027477 5.362798 10.395657 24 6 0 2.275758 5.428733 9.019237 25 6 0 1.327133 5.976879 8.171199 26 6 0 0.037372 9.653912 2.731236 27 6 0 1.164836 9.344603 1.972067 28 6 0 1.279235 9.822460 0.675646 29 6 0 0.302545 10.612886 0.089528 30 6 0 -0.826846 10.929768 0.836709 31 6 0 -0.938676 10.449353 2.130307 32 1 0 4.008205 11.651087 6.151882 33 1 0 0.953362 12.450141 3.446103 34 1 0 0.945192 8.018352 5.319762 35 1 0 -2.230252 8.929621 4.106450 36 1 0 -2.751193 7.053065 8.933346 37 1 0 -1.035539 6.813184 10.469255 38 1 0 0.636806 5.818288 11.977645 39 1 0 3.211146 5.047652 8.623357 40 1 0 1.513838 6.024449 7.104110 41 1 0 1.950570 8.740204 2.407504 42 1 0 0.431236 10.969235 -0.926154 43 1 0 -1.623567 11.544116 0.432044 44 1 0 -0.942426 11.059729 4.837468 45 1 0 -0.279313 10.058099 6.145908 46 1 0 -0.448945 6.489657 3.621926 47 1 0 -2.226736 6.459302 3.591700 48 1 0 -1.331571 7.397310 2.380356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862182 0.000000 3 F 8.714800 5.418199 0.000000 4 O 4.645968 4.234426 4.782834 0.000000 5 N 5.421852 3.915609 5.537665 2.806898 0.000000 6 N 5.875984 5.209111 6.184882 3.065185 1.347781 7 N 7.610333 5.389587 5.444246 4.371286 2.189166 8 N 2.554590 5.226130 7.428291 2.772553 4.307420 9 N 9.348333 12.634975 13.169602 9.008013 10.029443 10 C 7.165047 5.886382 6.082135 3.980018 2.076485 11 C 6.594751 4.082032 5.055137 3.699176 1.347952 12 C 4.076235 3.013906 5.791131 2.418505 1.439157 13 C 4.024379 2.880021 4.873401 1.398289 2.478161 14 C 2.843275 2.987571 5.884951 2.433070 3.832127 15 C 3.721615 3.815015 5.627360 2.923603 5.022038 16 C 1.737420 4.190542 7.170303 2.938187 4.230109 17 C 1.715570 6.277954 9.535114 4.988544 5.865393 18 C 2.543043 6.299027 8.794482 4.084624 5.261117 19 C 8.189621 11.518670 12.268481 7.974331 9.031745 20 C 3.982328 7.579600 9.494376 4.756504 5.944755 21 C 4.703058 8.663196 10.842582 6.080516 6.939776 22 C 6.076352 9.887374 11.638814 6.962341 7.835152 23 C 6.764594 10.160205 11.228062 6.761731 7.868568 24 C 6.291011 9.256160 9.930027 5.598547 7.002078 25 C 4.975266 7.938855 8.993239 4.463796 5.990026 26 C 5.245815 2.374810 3.620015 2.348750 3.000166 27 C 6.417182 3.624636 2.345351 2.636965 3.611206 28 C 7.585853 4.080071 1.338133 4.022413 4.628279 29 C 7.818321 3.615887 2.346956 4.932706 5.115561 30 C 6.892858 2.343529 3.604923 4.785068 4.701776 31 C 5.568748 1.354882 4.063583 3.674790 3.684764 32 H 7.939164 6.960761 6.745804 4.710255 3.118241 33 H 6.800008 3.486770 4.769607 4.168645 2.137309 34 H 4.155525 4.775711 5.736432 0.973662 3.116846 35 H 2.840096 2.258849 6.216154 3.352011 4.125880 36 H 2.453458 7.187189 10.614315 6.052241 6.790185 37 H 4.428725 8.668170 11.365203 6.585740 7.203055 38 H 6.778100 10.748519 12.684028 7.986486 8.688146 39 H 7.116212 9.701855 9.774892 5.781178 7.322945 40 H 4.911244 7.321786 7.988752 3.604150 5.488300 41 H 6.564716 4.511366 2.593067 2.236468 3.702037 42 H 8.854166 4.505783 2.586239 5.975709 6.080934 43 H 7.323468 2.552242 4.506342 5.753452 5.440679 44 H 4.155168 2.306740 6.090490 3.354946 2.077295 45 H 3.480517 3.826483 6.745053 2.735760 2.035965 46 H 4.211961 4.651426 5.516775 2.569058 5.113587 47 H 3.484739 4.396042 6.602016 3.912302 5.936725 48 H 4.616647 3.492369 4.898833 3.310158 5.229507 6 7 8 9 10 6 N 0.000000 7 N 2.263713 0.000000 8 N 4.343058 6.323716 0.000000 9 N 8.998184 11.030145 7.623282 0.000000 10 C 1.320537 1.357550 5.618608 9.710551 0.000000 11 C 2.204909 1.317430 5.585008 11.163386 2.082325 12 C 2.418264 3.593452 3.333869 9.965257 3.456393 13 C 3.284597 4.349541 2.954312 9.977017 4.247309 14 C 4.582022 5.849832 2.474908 10.037785 5.682738 15 C 5.692870 6.841215 3.174008 10.358182 6.702728 16 C 4.651921 6.371895 1.302505 8.884163 5.913982 17 C 5.931163 7.972465 2.304297 7.761298 7.249829 18 C 5.122220 7.258217 1.376534 6.859480 6.417622 19 C 8.063862 10.163185 6.478522 1.161682 8.866501 20 C 5.477245 7.713230 2.457041 5.391604 6.678122 21 C 6.386057 8.648829 3.727189 4.830130 7.548140 22 C 7.095318 9.341101 4.869852 3.507941 8.137547 23 C 7.011044 9.189302 5.081018 2.591407 7.942101 24 C 6.186831 8.307329 4.239603 3.512040 7.111210 25 C 5.366435 7.528502 2.859164 4.834268 6.436760 26 C 4.034121 4.304807 4.417508 11.321346 4.630385 27 C 4.392998 4.328663 5.191174 11.507714 4.709472 28 C 5.481505 4.903716 6.543071 12.826628 5.564195 29 C 6.180384 5.419598 7.205843 13.902963 6.270210 30 C 5.931269 5.396027 6.674655 13.758395 6.210199 31 C 4.927572 4.863513 5.341841 12.531554 5.443513 32 H 2.098712 2.148568 6.227310 9.366597 1.081327 33 H 3.232965 2.146858 6.090155 12.123919 3.143490 34 H 3.107314 4.829666 1.962361 8.136645 4.197103 35 H 5.080432 6.129444 3.319194 10.934401 6.133309 36 H 6.797280 8.868939 3.346640 7.715848 8.104115 37 H 6.766347 9.001292 4.068698 5.634723 7.964801 38 H 7.929183 10.162410 5.830861 3.484683 8.943241 39 H 6.445213 8.426809 4.880161 3.492811 7.232758 40 H 4.960343 6.998133 2.505988 5.651512 5.999311 41 H 4.160347 4.337643 4.943273 10.709367 4.466160 42 H 7.125663 6.139247 8.281725 14.907272 7.092567 43 H 6.730591 6.102745 7.428143 14.661496 6.997060 44 H 3.251243 3.982931 4.059348 10.901584 4.122082 45 H 2.489003 4.186045 2.716358 9.139085 3.729414 46 H 5.559165 6.817484 2.985871 9.627380 6.539563 47 H 6.593811 7.847332 3.479860 10.549458 7.671305 48 H 6.046412 6.848474 4.176852 11.314338 6.910815 11 12 13 14 15 11 C 0.000000 12 C 2.523136 0.000000 13 C 3.326023 1.551664 0.000000 14 C 4.762664 2.547634 1.562581 0.000000 15 C 5.822966 3.911774 2.549769 1.531563 0.000000 16 C 5.412459 2.953852 2.511694 1.501190 2.480350 17 C 7.170598 4.751406 4.799744 3.910691 4.681524 18 C 6.594324 4.336431 4.249930 3.666062 4.352837 19 C 10.207823 8.889188 8.893920 8.907582 9.258562 20 C 7.273642 5.300948 5.255692 4.925300 5.480928 21 C 8.271593 6.343543 6.500783 6.138778 6.773341 22 C 9.127862 7.415560 7.562915 7.334024 7.885369 23 C 9.100768 7.601545 7.594750 7.530792 7.930365 24 C 8.199338 6.754396 6.560497 6.582545 6.864083 25 C 7.241080 5.561396 5.307706 5.221952 5.555893 26 C 3.230805 2.504230 1.521272 2.532181 3.000189 27 C 3.571494 3.558247 2.528509 3.625498 3.677904 28 C 4.231831 4.694066 3.803005 4.775629 4.685846 29 C 4.585746 5.051778 4.343715 5.125297 5.129285 30 C 4.319262 4.372008 3.843004 4.419135 4.666105 31 C 3.654014 3.097565 2.557517 3.116298 3.629840 32 H 3.125901 4.441830 5.175233 6.581962 7.545777 33 H 1.081491 2.861830 3.515270 4.835279 5.837956 34 H 4.227244 2.612258 1.920632 2.522446 3.114264 35 H 4.918610 2.756798 2.168421 1.093955 2.157348 36 H 8.096894 5.710400 5.859617 4.948326 5.683079 37 H 8.538628 6.502061 6.794642 6.306376 7.054021 38 H 9.974397 8.279907 8.527148 8.268252 8.867732 39 H 8.428083 7.210005 6.901071 7.058019 7.204089 40 H 6.677231 5.070666 4.585266 4.590785 4.776143 41 H 3.822017 3.792993 2.718175 3.868520 3.826509 42 H 5.413749 6.097354 5.427318 6.178533 6.099512 43 H 5.000626 5.053153 4.690745 5.090642 5.380154 44 H 2.756674 1.091987 2.186341 2.829252 4.238060 45 H 3.312492 1.091735 2.178610 2.734339 4.168271 46 H 5.957511 4.192992 2.758212 2.160514 1.092068 47 H 6.794663 4.714301 3.506064 2.173424 1.093137 48 H 5.799435 4.234201 2.811817 2.169737 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227000 1.371070 0.000000 19 C 7.731746 6.613564 5.697817 0.000000 20 C 3.591276 2.536154 1.468021 4.229933 0.000000 21 C 4.719052 3.032547 2.501718 3.717443 1.401116 22 C 5.972837 4.409462 3.771971 2.451845 2.422356 23 C 6.318662 5.208709 4.268110 1.429727 2.800210 24 C 5.531200 4.941418 3.759071 2.453575 2.421950 25 C 4.148145 3.760649 2.481866 3.719801 1.400697 26 C 3.852906 6.226785 5.739483 10.266518 6.743029 27 C 4.873477 7.233906 6.554307 10.518137 7.367999 28 C 6.129477 8.526908 7.908919 11.857702 8.750728 29 C 6.570220 8.971579 8.541855 12.894306 9.534292 30 C 5.856174 8.186925 7.939845 12.698887 9.067155 31 C 4.508486 6.819945 6.580596 11.451267 7.731612 32 H 6.690333 7.833288 6.912119 8.618289 6.954666 33 H 5.700480 7.606021 7.159631 11.139864 7.988075 34 H 2.484063 4.220188 3.198141 7.077473 3.786851 35 H 2.118874 4.259109 4.327719 9.790705 5.694147 36 H 3.491344 1.080411 2.211934 6.608221 2.937490 37 H 4.827229 2.745568 2.727853 4.583981 2.160340 38 H 6.864253 5.076785 4.648537 2.669447 3.407058 39 H 6.172845 5.880985 4.629523 2.673036 3.406282 40 H 3.761662 4.025408 2.677732 4.596378 2.148598 41 H 4.897486 7.141910 6.286057 9.763036 6.913406 42 H 7.637022 10.040839 9.621041 13.914527 10.607438 43 H 6.495040 8.736790 8.632447 13.583914 9.834411 44 H 3.381194 5.116081 4.972170 9.810517 6.075868 45 H 2.537629 3.879752 3.477750 8.048199 4.408040 46 H 2.758969 4.803157 4.190750 8.564833 5.083678 47 H 2.698715 4.506208 4.413266 9.441587 5.596312 48 H 3.433227 5.713908 5.405686 10.230941 6.524439 21 22 23 24 25 21 C 0.000000 22 C 1.384492 0.000000 23 C 2.410853 1.401163 0.000000 24 C 2.785728 2.423123 1.400187 0.000000 25 C 2.412467 2.787016 2.411596 1.385468 0.000000 26 C 8.011519 9.049958 9.006527 7.899460 6.691581 27 C 8.694176 9.599233 9.357125 8.138230 7.056709 28 C 10.078015 10.984103 10.720405 9.482268 8.424613 29 C 10.823618 11.829706 11.694234 10.512312 9.373139 30 C 10.291215 11.397084 11.424176 10.336406 9.108538 31 C 8.932663 10.062132 10.148257 9.110245 7.850432 32 H 7.729166 8.144627 7.840630 7.066879 6.592604 33 H 9.017704 9.958074 9.984010 9.061386 8.023052 34 H 5.112499 5.993625 5.829925 4.707722 3.527631 35 H 6.796711 8.063960 8.390745 7.529662 6.155961 36 H 2.933665 4.254342 5.275513 5.283566 4.286232 37 H 1.085482 2.134264 3.389853 3.870910 3.400395 38 H 2.148766 1.084824 2.155023 3.404424 3.871787 39 H 3.870554 3.404778 2.154399 1.084847 2.148817 40 H 3.393089 3.871325 3.396452 2.145486 1.084343 41 H 8.257650 9.047617 8.673141 7.401797 6.422212 42 H 11.902631 12.897706 12.734344 11.533005 10.415760 43 H 11.010462 12.168796 12.280570 11.240218 9.979743 44 H 7.037785 8.187253 8.495223 7.716995 6.488453 45 H 5.349971 6.444973 6.739992 6.017925 4.831027 46 H 6.441328 7.424452 7.299720 6.138447 4.910527 47 H 6.798094 7.950244 8.099042 7.126899 5.816745 48 H 7.831954 8.930372 8.925665 7.807872 6.528414 26 27 28 29 30 26 C 0.000000 27 C 1.393981 0.000000 28 C 2.407505 1.386414 0.000000 29 C 2.822865 2.428176 1.386445 0.000000 30 C 2.442112 2.787218 2.384879 1.390762 0.000000 31 C 1.395175 2.381234 2.725466 2.394191 1.384449 32 H 5.608657 5.556570 6.385947 7.180662 7.221432 33 H 3.028030 3.444107 3.832275 3.881451 3.505654 34 H 3.193691 3.607526 4.993416 5.873666 5.631538 35 H 2.749169 4.031677 4.988394 5.038264 4.081831 36 H 7.280568 8.309382 9.597057 10.010532 9.180821 37 H 8.312510 9.135203 10.503747 11.134044 10.477392 38 H 10.028331 10.621926 12.007552 12.822918 12.344633 39 H 8.124504 8.178681 9.470860 10.595189 10.561087 40 H 5.871540 6.122344 7.470280 8.469082 8.295859 41 H 2.144759 1.082719 2.149722 3.405281 3.869835 42 H 3.906623 3.402540 2.144750 1.084046 2.166106 43 H 3.408500 3.871009 3.383740 2.166659 1.084408 44 H 2.715242 3.948764 4.877230 4.928748 4.004537 45 H 3.453063 4.473879 5.692835 6.109508 5.408068 46 H 3.323003 3.671109 4.772290 5.481204 5.254982 47 H 4.009005 4.738241 5.666219 5.992890 5.434587 48 H 2.662588 3.192287 3.950151 4.272956 3.887911 31 32 33 34 35 31 C 0.000000 32 H 6.487593 0.000000 33 H 3.051931 4.158340 0.000000 34 H 4.430728 4.824026 4.811592 0.000000 35 H 2.807649 7.106934 4.792235 3.519372 0.000000 36 H 7.816734 8.635265 8.541779 5.258615 5.204975 37 H 9.097756 8.214887 9.222563 5.647389 6.811162 38 H 10.995407 8.906592 10.810592 7.018746 8.936225 39 H 9.410584 7.095692 9.311197 4.987318 8.067276 40 H 7.094598 6.227974 7.415165 2.735490 5.607513 41 H 3.368348 5.169861 3.979541 3.164348 4.516809 42 H 3.389526 7.959787 4.645678 6.926999 6.047367 43 H 2.133466 8.027754 4.067676 6.551284 4.550265 44 H 2.775121 5.156174 2.731877 3.611881 2.594271 45 H 4.088141 4.573888 3.811863 2.518431 3.039575 46 H 4.259573 7.273735 6.125745 2.676411 3.059615 47 H 4.440188 8.507858 6.784126 3.934205 2.523382 48 H 3.087370 7.799502 5.646932 3.769543 2.476895 36 37 38 39 40 36 H 0.000000 37 H 2.315173 0.000000 38 H 4.719212 2.462071 0.000000 39 H 6.298195 4.955681 4.297948 0.000000 40 H 4.753382 4.294837 4.956110 2.478527 0.000000 41 H 8.218249 8.810339 10.092134 7.338993 5.442809 42 H 11.075829 12.218000 13.895414 11.575241 9.492527 43 H 9.680559 11.111845 13.084162 11.518511 9.210130 44 H 6.008429 7.053994 8.997155 8.229835 6.043587 45 H 4.786463 5.458267 7.268041 6.589812 4.517064 46 H 5.816266 6.880020 8.452670 6.363172 4.024244 47 H 5.400074 6.988916 8.884529 7.541942 5.149565 48 H 6.713830 8.115364 9.923496 8.070455 5.682865 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953667 2.529309 0.000000 44 H 4.433322 5.925747 4.484010 0.000000 45 H 4.548064 7.165829 6.055040 1.776232 0.000000 46 H 3.506773 6.444096 6.091194 4.754643 4.374133 47 H 4.904561 6.914861 6.016857 4.936124 4.823668 48 H 3.546343 5.176789 4.590989 4.427432 4.729316 46 47 48 46 H 0.000000 47 H 1.778307 0.000000 48 H 1.773234 1.774411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340697 0.0735104 0.0657686 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4284311413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.3910178548 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000599 -0.000376 0.000753 Rot= 1.000000 0.000018 -0.000020 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755023 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022821 -0.000046778 -0.000038188 2 9 0.000005059 0.000009837 -0.000004286 3 9 0.000000348 0.000001072 0.000001291 4 8 -0.000001368 0.000022965 0.000029054 5 7 -0.000038515 0.000045509 0.000005800 6 7 0.000013047 -0.000023102 0.000021334 7 7 0.000003406 0.000035796 0.000002978 8 7 -0.000052568 -0.000009562 0.000003091 9 7 -0.000004672 0.000000211 -0.000004076 10 6 0.000004036 -0.000010053 -0.000007167 11 6 0.000021955 -0.000040833 -0.000013830 12 6 -0.000006150 -0.000032471 -0.000007222 13 6 0.000010461 0.000040094 -0.000003666 14 6 -0.000001270 0.000024734 -0.000017229 15 6 -0.000011215 0.000007282 0.000009972 16 6 0.000050679 0.000035062 0.000008138 17 6 0.000022786 0.000038178 0.000021479 18 6 0.000022745 -0.000052876 0.000002044 19 6 -0.000002346 0.000005806 -0.000001017 20 6 -0.000013963 0.000001923 -0.000010638 21 6 -0.000004143 -0.000001938 -0.000000408 22 6 -0.000009913 0.000004709 -0.000002576 23 6 0.000012450 -0.000007115 -0.000000931 24 6 0.000004328 -0.000000271 0.000001369 25 6 -0.000002545 0.000008141 0.000001818 26 6 -0.000011992 -0.000030289 -0.000015770 27 6 0.000000868 -0.000004072 -0.000004878 28 6 -0.000002451 0.000004624 0.000017943 29 6 0.000004395 0.000001686 0.000000029 30 6 -0.000007486 -0.000001381 0.000003564 31 6 -0.000007600 -0.000009846 -0.000003249 32 1 -0.000001833 0.000002366 0.000001424 33 1 0.000008039 -0.000001314 0.000000501 34 1 -0.000005161 -0.000007941 0.000004288 35 1 0.000020881 -0.000010066 0.000003462 36 1 0.000000221 0.000012578 0.000003740 37 1 0.000001818 -0.000002432 0.000006020 38 1 -0.000004074 0.000000770 0.000000641 39 1 0.000000469 0.000000586 -0.000003227 40 1 0.000005447 -0.000001384 -0.000001108 41 1 -0.000007984 0.000010226 -0.000004158 42 1 -0.000003577 0.000000721 0.000002723 43 1 0.000003120 0.000000008 -0.000001090 44 1 -0.000015722 -0.000005743 0.000008085 45 1 0.000020751 -0.000006887 -0.000017585 46 1 0.000004456 0.000001077 0.000003144 47 1 -0.000003212 -0.000011324 -0.000001073 48 1 0.000000816 0.000001715 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052876 RMS 0.000015840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037429 RMS 0.000010037 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.73D-07 DEPred=-7.48D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.81D-03 DXMaxT set to 2.29D-01 ITU= 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00254 0.00332 0.00495 0.00684 0.01011 Eigenvalues --- 0.01076 0.01175 0.01340 0.01454 0.01598 Eigenvalues --- 0.01694 0.01695 0.01803 0.01892 0.02077 Eigenvalues --- 0.02081 0.02140 0.02144 0.02152 0.02171 Eigenvalues --- 0.02184 0.02184 0.02188 0.02213 0.02219 Eigenvalues --- 0.02222 0.02236 0.02245 0.02253 0.02264 Eigenvalues --- 0.02269 0.02350 0.02408 0.02452 0.02478 Eigenvalues --- 0.02571 0.03198 0.03568 0.04463 0.04739 Eigenvalues --- 0.05132 0.05486 0.05593 0.05623 0.05834 Eigenvalues --- 0.05995 0.06853 0.08009 0.09552 0.12747 Eigenvalues --- 0.15400 0.15977 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16014 0.16053 0.16897 0.17116 Eigenvalues --- 0.18582 0.19258 0.21497 0.22008 0.22403 Eigenvalues --- 0.22961 0.22974 0.23388 0.23438 0.23638 Eigenvalues --- 0.23795 0.24110 0.24285 0.24693 0.24904 Eigenvalues --- 0.25000 0.25000 0.25032 0.25164 0.25394 Eigenvalues --- 0.26353 0.27250 0.28287 0.29216 0.30238 Eigenvalues --- 0.30960 0.32928 0.33510 0.34415 0.34490 Eigenvalues --- 0.34522 0.34577 0.34697 0.34986 0.35336 Eigenvalues --- 0.35417 0.35421 0.35454 0.35491 0.35502 Eigenvalues --- 0.35687 0.35830 0.35844 0.35954 0.36036 Eigenvalues --- 0.37188 0.40909 0.41025 0.41742 0.42434 Eigenvalues --- 0.43136 0.43679 0.45500 0.45517 0.46557 Eigenvalues --- 0.46721 0.46980 0.47122 0.47337 0.47656 Eigenvalues --- 0.47799 0.48175 0.48294 0.49719 0.52089 Eigenvalues --- 0.53011 0.53955 0.54509 0.57584 0.58600 Eigenvalues --- 0.62058 0.64055 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.51353649D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13866 0.03792 0.07852 -0.06615 -0.06048 RFO-DIIS coefs: -0.05521 -0.05016 -0.02311 Iteration 1 RMS(Cart)= 0.00236973 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 -0.00000 -0.00005 0.00001 -0.00004 3.28321 R2 3.24196 0.00002 -0.00008 0.00006 -0.00002 3.24194 R3 2.56036 -0.00000 -0.00003 -0.00001 -0.00004 2.56032 R4 2.52871 -0.00000 -0.00002 0.00001 -0.00001 2.52870 R5 2.64238 -0.00001 0.00008 -0.00012 -0.00004 2.64234 R6 1.83995 0.00001 -0.00000 -0.00001 -0.00001 1.83994 R7 2.54694 0.00003 -0.00002 0.00010 0.00008 2.54701 R8 2.54726 0.00000 0.00007 -0.00003 0.00004 2.54730 R9 2.71961 0.00002 0.00005 -0.00006 -0.00002 2.71960 R10 2.49545 0.00001 -0.00003 0.00001 -0.00002 2.49543 R11 2.56540 0.00001 -0.00003 0.00002 -0.00000 2.56539 R12 2.48958 0.00001 -0.00003 0.00002 -0.00001 2.48957 R13 2.46138 -0.00003 0.00006 -0.00007 -0.00001 2.46137 R14 2.60127 -0.00001 0.00002 -0.00003 -0.00001 2.60126 R15 2.19526 -0.00001 0.00001 -0.00001 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00001 0.00000 2.04341 R17 2.04372 -0.00001 -0.00001 -0.00001 -0.00002 2.04371 R18 2.93222 -0.00004 0.00041 -0.00058 -0.00018 2.93204 R19 2.06356 0.00001 -0.00002 0.00005 0.00003 2.06359 R20 2.06308 -0.00002 0.00004 -0.00006 -0.00003 2.06305 R21 2.95285 -0.00001 0.00005 -0.00017 -0.00012 2.95273 R22 2.87479 -0.00000 0.00022 -0.00029 -0.00007 2.87472 R23 2.89424 -0.00001 0.00008 -0.00013 -0.00005 2.89419 R24 2.83684 -0.00001 0.00001 -0.00004 -0.00002 2.83681 R25 2.06728 -0.00002 0.00004 -0.00005 -0.00001 2.06726 R26 2.06371 0.00000 -0.00001 0.00002 0.00000 2.06371 R27 2.06573 0.00001 -0.00002 0.00005 0.00003 2.06576 R28 2.06536 0.00000 -0.00000 0.00001 0.00001 2.06537 R29 2.59095 -0.00000 0.00002 -0.00001 0.00001 2.59095 R30 2.04168 0.00000 -0.00001 0.00000 -0.00001 2.04167 R31 2.77416 -0.00002 0.00009 -0.00011 -0.00002 2.77414 R32 2.70179 -0.00001 0.00002 -0.00004 -0.00002 2.70178 R33 2.64773 0.00000 0.00000 0.00001 0.00001 2.64774 R34 2.64693 0.00000 0.00001 -0.00002 -0.00001 2.64693 R35 2.61631 -0.00001 0.00001 -0.00003 -0.00002 2.61629 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R37 2.64781 0.00001 -0.00002 0.00004 0.00002 2.64784 R38 2.05002 0.00000 -0.00000 0.00001 0.00000 2.05002 R39 2.64597 -0.00000 -0.00001 -0.00000 -0.00001 2.64596 R40 2.61816 -0.00000 0.00001 -0.00002 -0.00001 2.61815 R41 2.05006 0.00000 -0.00000 0.00001 0.00000 2.05007 R42 2.04911 0.00000 -0.00002 0.00003 0.00000 2.04911 R43 2.63424 -0.00001 0.00006 -0.00007 -0.00001 2.63423 R44 2.63650 0.00001 0.00003 -0.00002 0.00001 2.63651 R45 2.61994 -0.00001 0.00004 -0.00007 -0.00003 2.61992 R46 2.04604 -0.00001 0.00001 -0.00002 -0.00002 2.04603 R47 2.62000 -0.00000 -0.00001 0.00002 0.00001 2.62001 R48 2.62816 -0.00001 -0.00000 -0.00001 -0.00001 2.62815 R49 2.04855 -0.00000 0.00001 -0.00001 -0.00000 2.04855 R50 2.61623 -0.00001 0.00003 -0.00005 -0.00001 2.61622 R51 2.04923 -0.00000 0.00001 -0.00001 -0.00000 2.04923 A1 1.56258 -0.00000 -0.00000 0.00001 0.00001 1.56259 A2 1.86347 -0.00000 0.00009 -0.00017 -0.00007 1.86339 A3 1.91559 -0.00001 -0.00006 -0.00001 -0.00007 1.91552 A4 2.10055 -0.00003 -0.00015 -0.00010 -0.00026 2.10029 A5 2.26361 0.00003 0.00007 0.00012 0.00019 2.26380 A6 1.78351 -0.00000 0.00003 0.00001 0.00004 1.78354 A7 1.78419 -0.00001 -0.00001 0.00003 0.00001 1.78420 A8 1.96226 0.00002 -0.00008 0.00010 0.00002 1.96228 A9 2.01403 0.00001 0.00001 -0.00003 -0.00001 2.01401 A10 2.12030 -0.00000 0.00001 0.00000 0.00002 2.12031 A11 2.14884 -0.00000 -0.00003 0.00002 -0.00000 2.14883 A12 1.92740 0.00001 0.00002 0.00000 0.00002 1.92742 A13 2.14412 -0.00000 -0.00001 0.00006 0.00005 2.14417 A14 2.21167 -0.00001 -0.00001 -0.00007 -0.00008 2.21159 A15 1.95221 -0.00001 0.00033 -0.00044 -0.00011 1.95210 A16 1.91193 0.00002 0.00003 0.00039 0.00042 1.91236 A17 1.85533 -0.00001 -0.00020 -0.00010 -0.00029 1.85504 A18 1.92645 -0.00000 0.00004 0.00004 0.00007 1.92652 A19 1.91610 -0.00000 -0.00007 -0.00005 -0.00012 1.91598 A20 1.89993 0.00000 -0.00014 0.00016 0.00002 1.89996 A21 1.92039 -0.00003 0.00005 -0.00021 -0.00016 1.92023 A22 1.92678 0.00001 -0.00033 0.00030 -0.00004 1.92674 A23 1.86831 0.00002 0.00013 -0.00001 0.00012 1.86843 A24 1.91604 0.00002 -0.00008 -0.00002 -0.00010 1.91594 A25 1.90515 0.00002 0.00008 0.00013 0.00021 1.90536 A26 1.92658 -0.00004 0.00018 -0.00020 -0.00002 1.92656 A27 1.93702 0.00001 0.00003 -0.00001 0.00002 1.93704 A28 1.92186 0.00001 -0.00014 0.00004 -0.00010 1.92176 A29 1.88717 -0.00001 0.00001 0.00010 0.00011 1.88727 A30 1.91527 -0.00002 0.00011 -0.00018 -0.00007 1.91520 A31 1.90897 0.00000 0.00002 -0.00004 -0.00002 1.90896 A32 1.89276 0.00000 -0.00003 0.00010 0.00006 1.89283 A33 1.91523 -0.00001 0.00008 -0.00007 0.00001 1.91524 A34 1.93194 0.00001 -0.00003 0.00003 0.00001 1.93194 A35 1.92703 -0.00000 -0.00002 0.00002 0.00000 1.92703 A36 1.90130 -0.00000 0.00002 -0.00004 -0.00002 1.90128 A37 1.89358 0.00000 -0.00002 0.00004 0.00002 1.89361 A38 1.89407 -0.00000 -0.00004 0.00002 -0.00002 1.89405 A39 1.98241 -0.00001 0.00005 -0.00006 -0.00001 1.98240 A40 2.14013 -0.00001 0.00006 -0.00015 -0.00009 2.14004 A41 2.16060 0.00002 -0.00010 0.00020 0.00009 2.16070 A42 1.92781 -0.00000 0.00001 -0.00000 0.00001 1.92782 A43 2.11176 -0.00000 -0.00006 -0.00005 -0.00011 2.11165 A44 2.24329 0.00000 0.00005 0.00004 0.00009 2.24337 A45 1.98962 -0.00001 0.00002 -0.00004 -0.00003 1.98960 A46 2.08480 0.00000 -0.00002 0.00001 -0.00000 2.08480 A47 2.20867 0.00001 -0.00000 0.00004 0.00004 2.20871 A48 2.11800 0.00000 -0.00000 0.00005 0.00005 2.11805 A49 2.09057 -0.00001 0.00006 -0.00009 -0.00002 2.09055 A50 2.07461 0.00000 -0.00006 0.00003 -0.00003 2.07459 A51 2.10875 -0.00000 0.00004 -0.00004 0.00001 2.10876 A52 2.09621 0.00001 -0.00001 0.00009 0.00008 2.09630 A53 2.07801 -0.00001 -0.00003 -0.00006 -0.00009 2.07792 A54 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 A55 2.10272 -0.00000 0.00002 -0.00005 -0.00003 2.10269 A56 2.08833 0.00000 -0.00002 0.00003 0.00002 2.08835 A57 2.09465 -0.00000 0.00001 0.00000 0.00001 2.09466 A58 2.09829 -0.00000 0.00002 -0.00001 0.00001 2.09830 A59 2.09024 0.00000 -0.00003 0.00001 -0.00002 2.09022 A60 2.09315 -0.00000 0.00002 -0.00002 0.00000 2.09316 A61 2.08871 0.00001 -0.00003 0.00005 0.00002 2.08873 A62 2.10131 -0.00000 0.00000 -0.00002 -0.00002 2.10130 A63 2.10746 0.00000 0.00002 0.00001 0.00003 2.10749 A64 2.07921 0.00000 -0.00002 0.00004 0.00001 2.07923 A65 2.09650 -0.00001 0.00000 -0.00004 -0.00004 2.09646 A66 2.09856 0.00001 0.00005 -0.00003 0.00002 2.09858 A67 2.13784 -0.00001 0.00003 -0.00006 -0.00003 2.13781 A68 2.04628 -0.00000 -0.00006 0.00008 0.00001 2.04629 A69 2.09383 -0.00000 0.00004 -0.00005 -0.00001 2.09382 A70 2.08495 0.00000 0.00001 -0.00001 0.00000 2.08495 A71 2.10434 0.00000 -0.00004 0.00005 0.00001 2.10435 A72 2.07358 -0.00000 0.00002 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-3.11254 D42 -3.13857 0.00002 0.00001 0.00004 0.00006 -3.13851 D43 -1.01430 0.00001 0.00008 -0.00017 -0.00009 -1.01439 D44 1.05087 0.00001 -0.00004 0.00003 -0.00000 1.05086 D45 1.04365 0.00000 -0.00014 0.00002 -0.00013 1.04352 D46 -3.11527 -0.00000 -0.00008 -0.00019 -0.00027 -3.11554 D47 -1.05010 0.00000 -0.00019 0.00001 -0.00019 -1.05029 D48 -0.03818 0.00000 -0.00028 0.00008 -0.00019 -0.03837 D49 3.13836 0.00001 -0.00045 0.00033 -0.00012 3.13824 D50 2.03987 -0.00001 -0.00011 -0.00010 -0.00020 2.03967 D51 -1.06678 -0.00001 -0.00029 0.00015 -0.00014 -1.06692 D52 -2.13583 -0.00000 -0.00005 -0.00016 -0.00021 -2.13603 D53 1.04071 0.00000 -0.00023 0.00009 -0.00014 1.04057 D54 0.99691 0.00000 0.00028 -0.00035 -0.00007 0.99684 D55 3.09597 0.00000 0.00034 -0.00042 -0.00009 3.09588 D56 -1.08950 0.00000 0.00027 -0.00037 -0.00011 -1.08961 D57 -1.13121 -0.00001 0.00036 -0.00028 0.00009 -1.13112 D58 0.96785 -0.00001 0.00042 -0.00035 0.00007 0.96793 D59 3.06557 -0.00000 0.00034 -0.00030 0.00005 3.06562 D60 3.07762 -0.00000 0.00032 -0.00026 0.00006 3.07768 D61 -1.10650 -0.00000 0.00038 -0.00033 0.00005 -1.10645 D62 0.99121 0.00000 0.00031 -0.00028 0.00003 0.99124 D63 2.36057 0.00001 -0.00014 0.00103 0.00090 2.36147 D64 -0.79218 -0.00001 0.00031 0.00011 0.00042 -0.79176 D65 -1.78547 0.00001 -0.00011 0.00092 0.00081 -1.78466 D66 1.34497 -0.00000 0.00033 0.00000 0.00033 1.34530 D67 0.29885 0.00001 -0.00004 0.00083 0.00079 0.29963 D68 -2.85390 -0.00001 0.00040 -0.00009 0.00031 -2.85359 D69 -0.01410 0.00003 -0.00009 0.00084 0.00075 -0.01336 D70 -3.14146 0.00002 -0.00010 0.00043 0.00032 -3.14113 D71 3.09973 0.00001 -0.00006 0.00048 0.00042 3.10015 D72 -0.02762 -0.00000 -0.00007 0.00007 -0.00000 -0.02763 D73 2.87167 -0.00000 0.00110 0.00008 0.00118 2.87285 D74 -0.27044 0.00000 0.00100 0.00028 0.00128 -0.26916 D75 -0.28487 0.00001 0.00112 0.00051 0.00163 -0.28324 D76 2.85622 0.00001 0.00101 0.00071 0.00172 2.85794 D77 3.12849 0.00000 0.00005 0.00004 0.00009 3.12858 D78 -0.03549 0.00000 0.00013 0.00003 0.00016 -0.03533 D79 -0.01260 -0.00000 0.00015 -0.00015 -0.00000 -0.01260 D80 3.10661 -0.00000 0.00023 -0.00017 0.00007 3.10667 D81 -3.13171 -0.00000 -0.00003 -0.00006 -0.00009 -3.13180 D82 0.00381 -0.00000 -0.00008 -0.00001 -0.00010 0.00372 D83 0.00938 0.00000 -0.00013 0.00013 0.00000 0.00939 D84 -3.13828 0.00000 -0.00019 0.00018 -0.00001 -3.13828 D85 0.00652 0.00000 -0.00006 0.00007 0.00001 0.00653 D86 3.13765 0.00000 -0.00000 0.00004 0.00003 3.13769 D87 -3.11291 0.00000 -0.00014 0.00008 -0.00007 -3.11297 D88 0.01822 0.00000 -0.00009 0.00005 -0.00004 0.01819 D89 3.14124 0.00000 -0.00001 -0.00000 -0.00002 3.14123 D90 0.00290 0.00000 -0.00005 0.00004 -0.00001 0.00289 D91 0.01003 0.00000 -0.00007 0.00003 -0.00004 0.00998 D92 -3.12832 0.00000 -0.00011 0.00007 -0.00004 -3.12835 D93 3.13879 -0.00000 0.00003 -0.00002 0.00001 3.13880 D94 -0.00090 -0.00000 0.00002 -0.00001 0.00001 -0.00088 D95 -0.00606 -0.00000 0.00007 -0.00006 0.00001 -0.00606 D96 3.13744 -0.00000 0.00006 -0.00006 0.00001 3.13745 D97 -0.00016 0.00000 0.00002 -0.00003 -0.00000 -0.00016 D98 -3.13562 -0.00000 0.00008 -0.00007 0.00000 -3.13562 D99 3.13951 -0.00000 0.00003 -0.00003 -0.00000 3.13951 D100 0.00405 -0.00000 0.00009 -0.00008 0.00001 0.00405 D101 -3.10993 0.00001 -0.00004 0.00017 0.00013 -3.10980 D102 0.01951 0.00000 -0.00003 0.00003 0.00000 0.01951 D103 -0.00149 0.00000 0.00013 -0.00006 0.00007 -0.00142 D104 3.12795 -0.00000 0.00014 -0.00020 -0.00006 3.12789 D105 -0.02521 0.00000 -0.00040 0.00058 0.00018 -0.02503 D106 3.10754 -0.00000 -0.00005 -0.00006 -0.00011 3.10743 D107 -3.13285 0.00001 -0.00057 0.00082 0.00025 -3.13260 D108 -0.00010 -0.00000 -0.00023 0.00018 -0.00005 -0.00015 D109 -3.14112 -0.00000 0.00005 -0.00011 -0.00006 -3.14119 D110 0.00214 -0.00000 0.00005 -0.00010 -0.00005 0.00209 D111 0.01276 0.00000 0.00004 0.00003 0.00007 0.01283 D112 -3.12716 0.00000 0.00003 0.00004 0.00008 -3.12708 D113 -3.14103 0.00000 -0.00014 0.00016 0.00002 -3.14101 D114 -0.00163 0.00000 -0.00005 0.00001 -0.00004 -0.00167 D115 -0.00112 0.00000 -0.00013 0.00015 0.00001 -0.00110 D116 3.13828 0.00000 -0.00004 -0.00001 -0.00005 3.13823 D117 -0.00048 0.00000 0.00004 -0.00003 0.00000 -0.00048 D118 3.14128 -0.00000 0.00022 -0.00034 -0.00012 3.14116 D119 -3.13984 0.00000 -0.00006 0.00013 0.00007 -3.13977 D120 0.00192 -0.00000 0.00013 -0.00018 -0.00005 0.00187 D121 3.13399 -0.00001 0.00049 -0.00076 -0.00028 3.13371 D122 0.00109 -0.00000 0.00015 -0.00013 0.00001 0.00111 D123 -0.00777 -0.00000 0.00030 -0.00046 -0.00016 -0.00793 D124 -3.14067 0.00000 -0.00004 0.00017 0.00013 -3.14053 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.011212 0.000006 NO RMS Displacement 0.002371 0.000004 NO Predicted change in Energy=-2.698210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989388 7.932571 6.655066 2 9 0 -2.048986 10.785461 2.831189 3 9 0 2.370630 9.511666 -0.032551 4 8 0 1.062963 8.401700 4.432289 5 7 0 1.115310 11.122409 5.115732 6 7 0 2.081421 10.825267 6.007335 7 7 0 2.795880 12.408960 4.556209 8 7 0 -0.503828 7.371411 6.473734 9 7 0 3.790422 4.335425 11.992378 10 6 0 3.063321 11.624083 5.631095 11 6 0 1.561797 12.059306 4.255555 12 6 0 -0.125341 10.393075 5.118145 13 6 0 -0.076563 9.167629 4.167739 14 6 0 -1.366715 8.305295 4.350366 15 6 0 -1.345281 7.083821 3.426706 16 6 0 -1.491303 7.858910 5.778215 17 6 0 -2.204020 7.262532 8.025243 18 6 0 -0.879534 7.034101 7.754318 19 6 0 3.001987 4.798161 11.275615 20 6 0 0.116134 6.469638 8.673602 21 6 0 -0.118188 6.407687 10.053602 22 6 0 0.822171 5.859063 10.908891 23 6 0 2.028508 5.364960 10.395176 24 6 0 2.277297 5.432322 9.018920 25 6 0 1.328275 5.979796 8.170899 26 6 0 0.036594 9.654098 2.730833 27 6 0 1.164176 9.345010 1.971758 28 6 0 1.278606 9.822950 0.675385 29 6 0 0.301804 10.613197 0.089202 30 6 0 -0.827724 10.929822 0.836272 31 6 0 -0.939580 10.449343 2.129837 32 1 0 4.007494 11.645154 6.157747 33 1 0 0.959209 12.446705 3.445360 34 1 0 0.944177 8.018730 5.319546 35 1 0 -2.231046 8.929820 4.106184 36 1 0 -2.751216 7.053187 8.933006 37 1 0 -1.036586 6.810891 10.468621 38 1 0 0.636434 5.817244 11.976879 39 1 0 3.213389 5.052873 8.623134 40 1 0 1.515418 6.028442 7.103935 41 1 0 1.950016 8.740823 2.407277 42 1 0 0.430526 10.969671 -0.926431 43 1 0 -1.624470 11.544110 0.431569 44 1 0 -0.942517 11.060461 4.836556 45 1 0 -0.281446 10.057916 6.145352 46 1 0 -0.449654 6.490019 3.621302 47 1 0 -2.227446 6.459579 3.591284 48 1 0 -1.332489 7.397714 2.379885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862650 0.000000 3 F 8.714789 5.418170 0.000000 4 O 4.645683 4.234391 4.782971 0.000000 5 N 5.421546 3.917325 5.538514 2.805724 0.000000 6 N 5.873700 5.210542 6.187844 3.064589 1.347821 7 N 7.610031 5.392974 5.443516 4.367663 2.189199 8 N 2.554562 5.226029 7.427984 2.771972 4.305318 9 N 9.348379 12.634439 13.168455 9.007140 10.025350 10 C 7.163174 5.888840 6.084325 3.977728 2.076541 11 C 6.595520 4.085248 5.052973 3.695694 1.347973 12 C 4.076637 3.014058 5.791064 2.418272 1.439149 13 C 4.024514 2.879965 4.873351 1.398268 2.477986 14 C 2.843172 2.987409 5.884984 2.432970 3.831757 15 C 3.720990 3.814706 5.627511 2.923635 5.021704 16 C 1.737398 4.190545 7.170155 2.937757 4.228918 17 C 1.715559 6.277998 9.534887 4.988006 5.863605 18 C 2.543047 6.299009 8.794159 4.084055 5.258879 19 C 8.189663 11.518178 12.267451 7.973482 9.027725 20 C 3.982327 7.579436 9.493881 4.755847 5.941807 21 C 4.703096 8.663494 10.842480 6.080326 6.937772 22 C 6.076384 9.887477 11.638487 6.961994 7.832588 23 C 6.764638 10.159807 11.227186 6.760924 7.864775 24 C 6.291027 9.255314 9.928690 5.597231 6.997298 25 C 4.975269 7.938061 8.992063 4.462423 5.985472 26 C 5.245934 2.374805 3.619987 2.348805 3.001217 27 C 6.417200 3.624628 2.345327 2.637099 3.611939 28 C 7.585900 4.080047 1.338129 4.022534 4.629464 29 C 7.818457 3.615852 2.346963 4.932798 5.117333 30 C 6.893088 2.343505 3.604926 4.785126 4.703854 31 C 5.568981 1.354863 4.063576 3.674820 3.686619 32 H 7.936432 6.963190 6.749140 4.708234 3.118299 33 H 6.802281 3.490870 4.764706 4.164956 2.137351 34 H 4.154993 4.775536 5.736599 0.973654 3.115068 35 H 2.840138 2.258796 6.216357 3.351977 4.126104 36 H 2.453376 7.187152 10.614077 6.051686 6.788238 37 H 4.428860 8.669055 11.365646 6.586052 7.202310 38 H 6.778119 10.748875 12.683951 7.986375 8.686164 39 H 7.116207 9.700607 9.773021 5.779460 7.317313 40 H 4.911259 7.320557 7.987093 3.602049 5.482840 41 H 6.564655 4.511349 2.593043 2.236637 3.701947 42 H 8.854314 4.505732 2.586273 5.975812 6.082761 43 H 7.323805 2.552242 4.506336 5.753503 5.442941 44 H 4.156964 2.306815 6.089656 3.354757 2.077602 45 H 3.479920 3.825858 6.745248 2.735886 2.035729 46 H 4.211285 4.651125 5.516792 2.569092 5.112873 47 H 3.483823 4.395776 6.602251 3.912278 5.936324 48 H 4.616119 3.491973 4.899156 3.310368 5.229716 6 7 8 9 10 6 N 0.000000 7 N 2.263692 0.000000 8 N 4.339374 6.319958 0.000000 9 N 8.992190 11.021238 7.623204 0.000000 10 C 1.320527 1.357548 5.614251 9.701502 0.000000 11 C 2.204903 1.317426 5.582427 11.157220 2.082332 12 C 2.418108 3.593479 3.333366 9.964106 3.456307 13 C 3.284627 4.348339 2.954077 9.976410 4.246698 14 C 4.580988 5.848900 2.474955 10.037743 5.681535 15 C 5.692131 6.839743 3.174134 10.358565 6.701424 16 C 4.649315 6.369944 1.302501 8.884109 5.911241 17 C 5.927060 7.969875 2.304276 7.761408 7.245685 18 C 5.117827 7.254356 1.376528 6.859483 6.412653 19 C 8.057805 10.154662 6.478458 1.161682 8.857628 20 C 5.472005 7.707756 2.457024 5.391618 6.671661 21 C 6.381658 8.644558 3.727323 4.830151 7.542635 22 C 7.090426 9.335590 4.869916 3.507981 8.131011 23 C 7.005063 9.181521 5.080972 2.591397 7.933721 24 C 6.179957 8.298084 4.239421 3.512006 7.101627 25 C 5.359742 7.520239 2.858945 4.834235 6.427983 26 C 4.035891 4.305220 4.417241 11.320589 4.631785 27 C 4.395268 4.327774 5.190869 11.506778 4.710804 28 C 5.484419 4.904117 6.542780 12.825619 5.566719 29 C 6.183552 5.422115 7.205587 13.902032 6.273791 30 C 5.934134 5.399656 6.674442 13.757618 6.213900 31 C 4.929783 4.866317 5.341627 12.530867 5.446287 32 H 2.098713 2.148566 6.222279 9.355329 1.081328 33 H 3.232977 2.146805 6.088525 12.118588 3.143475 34 H 3.105323 4.825516 1.961604 8.136003 4.193615 35 H 5.079810 6.130001 3.319219 10.934286 6.133085 36 H 6.792828 8.866279 3.346645 7.716153 8.099663 37 H 6.763154 8.999043 4.069046 5.634694 7.961012 38 H 7.924881 10.157769 5.830972 3.484777 8.937457 39 H 6.437724 8.415830 4.879881 3.492780 7.221885 40 H 4.953021 6.988669 2.505609 5.651445 5.989696 41 H 4.162042 4.334584 4.942946 10.708352 4.466054 42 H 7.129055 6.142132 8.281481 14.906299 7.096549 43 H 6.733464 6.107382 7.427989 14.660782 7.001204 44 H 3.251191 3.984050 4.059789 10.901037 4.122584 45 H 2.488176 4.186014 2.715621 9.138640 3.728915 46 H 5.558225 6.814792 2.985993 9.627847 6.537498 47 H 6.592638 7.846019 3.480060 10.550126 7.669756 48 H 6.046594 6.847802 4.176957 11.314674 6.910550 11 12 13 14 15 11 C 0.000000 12 C 2.523256 0.000000 13 C 3.324715 1.551570 0.000000 14 C 4.762118 2.547414 1.562519 0.000000 15 C 5.821817 3.911571 2.549712 1.531538 0.000000 16 C 5.411400 2.953564 2.511547 1.501177 2.480258 17 C 7.169447 4.751045 4.799564 3.910646 4.681443 18 C 6.591975 4.336003 4.249736 3.666084 4.352886 19 C 10.201942 8.888064 8.893347 8.907560 9.258961 20 C 7.270039 5.300277 5.255387 4.925327 5.481137 21 C 8.269250 6.343666 6.500953 6.138944 6.773379 22 C 9.124524 7.415374 7.562900 7.334134 7.885491 23 C 9.095441 7.600530 7.594247 7.530793 7.930732 24 C 8.192589 6.752613 6.559507 6.582415 6.864646 25 C 7.234978 5.559617 5.306708 5.221819 5.556450 26 C 3.230487 2.504310 1.521234 2.532080 3.000024 27 C 3.569486 3.558236 2.528484 3.625492 3.677938 28 C 4.230733 4.694063 3.802955 4.775614 4.685870 29 C 4.586645 5.051849 4.343650 5.125221 5.129164 30 C 4.321694 4.372171 3.842947 4.418994 4.665827 31 C 3.656165 3.097763 2.557466 3.116109 3.629491 32 H 3.125907 4.441711 5.174725 6.580533 7.544306 33 H 1.081483 2.862142 3.513829 4.835311 5.837084 34 H 4.223718 2.611886 1.920557 2.522231 3.114244 35 H 4.919518 2.756660 2.168442 1.093949 2.157309 36 H 8.095792 5.709924 5.859386 4.948252 5.683038 37 H 8.538129 6.503076 6.795364 6.306764 7.053959 38 H 9.971885 8.280143 8.527375 8.268416 8.867743 39 H 8.419834 7.207622 6.899677 7.057772 7.204795 40 H 6.669838 5.068083 4.583682 4.590522 4.776969 41 H 3.818269 3.792869 2.718164 3.868590 3.826732 42 H 5.414800 6.097405 5.427252 6.178476 6.099437 43 H 5.004058 5.053342 4.690698 5.090514 5.379868 44 H 2.758051 1.092004 2.186322 2.829711 4.238344 45 H 3.312769 1.091720 2.178426 2.733397 4.167495 46 H 5.955264 4.192799 2.758149 2.160500 1.092069 47 H 6.793863 4.714080 3.506015 2.173415 1.093152 48 H 5.798747 4.234083 2.811827 2.169717 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431618 0.000000 18 C 2.227006 1.371074 0.000000 19 C 7.731705 6.613664 5.697821 0.000000 20 C 3.591267 2.536171 1.468011 4.229948 0.000000 21 C 4.719155 3.032440 2.501749 3.717443 1.401122 22 C 5.972888 4.409420 3.771981 2.451856 2.422356 23 C 6.318638 5.208805 4.268123 1.429719 2.800233 24 C 5.531080 4.941585 3.759055 2.453571 2.421961 25 C 4.148016 3.760816 2.481839 3.719789 1.400694 26 C 3.852753 6.226613 5.739257 10.265816 6.742671 27 C 4.873313 7.233681 6.554011 10.517279 7.367555 28 C 6.129333 8.526713 7.908637 11.856788 8.750287 29 C 6.570099 8.971448 8.541634 12.893467 9.533913 30 C 5.856077 8.186850 7.939691 12.698182 9.066854 31 C 4.508370 6.819852 6.580446 11.450636 7.731328 32 H 6.687037 7.828016 6.906077 8.607260 6.946810 33 H 5.700446 7.606379 7.158518 11.134903 7.985651 34 H 2.483442 4.219452 3.197426 7.076822 3.786163 35 H 2.118904 4.259062 4.327727 9.790607 5.694125 36 H 3.491314 1.080408 2.211981 6.608503 2.937603 37 H 4.827527 2.745355 2.727989 4.583928 2.160395 38 H 6.864336 5.076659 4.648540 2.669484 3.407047 39 H 6.172644 5.881189 4.629484 2.673056 3.406283 40 H 3.761452 4.025668 2.677713 4.596346 2.148606 41 H 4.897313 7.141632 6.285707 9.762103 6.912904 42 H 7.636919 10.040726 9.620830 13.913658 10.607062 43 H 6.495002 8.736800 8.632368 13.583272 9.834179 44 H 3.381984 5.116970 4.972814 9.810046 6.076127 45 H 2.536567 3.878718 3.477059 8.047705 4.407477 46 H 2.758834 4.803048 4.190780 8.565321 5.083922 47 H 2.698648 4.506137 4.413365 9.442258 5.596644 48 H 3.433157 5.713835 5.405729 10.231294 6.524623 21 22 23 24 25 21 C 0.000000 22 C 1.384479 0.000000 23 C 2.410862 1.401174 0.000000 24 C 2.785722 2.423115 1.400183 0.000000 25 C 2.412450 2.786991 2.411588 1.385463 0.000000 26 C 8.011621 9.049864 9.005919 7.898365 6.690535 27 C 8.694166 9.599018 9.356380 8.136994 7.055562 28 C 10.077996 10.983869 10.719625 9.481012 8.423481 29 C 10.823677 11.829550 11.693529 10.511133 9.372081 30 C 10.291371 11.397035 11.423589 10.335347 9.107571 31 C 8.932845 10.062118 10.147725 9.109240 7.849487 32 H 7.722046 8.136246 7.830263 7.055436 6.582346 33 H 9.016617 9.955908 9.979702 9.055578 8.017970 34 H 5.112275 5.993315 5.829261 4.706600 3.526329 35 H 6.796845 8.064025 8.390676 7.529450 6.155755 36 H 2.933469 4.254309 5.275776 5.283987 4.286633 37 H 1.085481 2.134196 3.389824 3.870904 3.400413 38 H 2.148738 1.084826 2.155045 3.404426 3.871764 39 H 3.870551 3.404784 2.154409 1.084849 2.148803 40 H 3.393086 3.871301 3.396431 2.145458 1.084344 41 H 8.257559 9.047321 8.672321 7.400482 6.420995 42 H 11.902685 12.897540 12.733622 11.531817 10.414712 43 H 11.010688 12.168816 12.280049 11.239232 9.978855 44 H 7.038848 8.187913 8.494938 7.715913 6.487488 45 H 5.350256 6.445125 6.739490 6.016700 4.829608 46 H 6.441360 7.424594 7.300165 6.139158 4.911231 47 H 6.798030 7.950356 8.099647 7.127917 5.817751 48 H 7.832024 8.930506 8.925989 7.808335 6.528859 26 27 28 29 30 26 C 0.000000 27 C 1.393977 0.000000 28 C 2.407483 1.386399 0.000000 29 C 2.822840 2.428169 1.386450 0.000000 30 C 2.442106 2.787225 2.384885 1.390755 0.000000 31 C 1.395180 2.381245 2.725462 2.394175 1.384443 32 H 5.610356 5.558563 6.389332 7.185007 7.225589 33 H 3.026618 3.440061 3.828690 3.880429 3.507335 34 H 3.193676 3.607645 4.993524 5.873705 5.631504 35 H 2.749247 4.031835 4.988559 5.038377 4.081868 36 H 7.280354 8.309134 9.596840 10.010368 9.180698 37 H 8.313176 9.135742 10.504288 11.134683 10.478137 38 H 10.028491 10.621963 12.007574 12.823027 12.344851 39 H 8.122961 8.176950 9.469093 10.593514 10.559561 40 H 5.869950 6.120640 7.468642 8.467545 8.294422 41 H 2.144748 1.082711 2.149707 3.405270 3.869834 42 H 3.906597 3.402538 2.144766 1.084044 2.166080 43 H 3.408504 3.871017 3.383739 2.166644 1.084407 44 H 2.714882 3.948164 4.876491 4.928058 4.004063 45 H 3.452992 4.474030 5.692935 6.109458 5.407861 46 H 3.322765 3.671024 4.772184 5.480969 5.254634 47 H 4.008891 4.738321 5.666316 5.992849 5.434371 48 H 2.662484 3.192470 3.950304 4.272877 3.887585 31 32 33 34 35 31 C 0.000000 32 H 6.490575 0.000000 33 H 3.053761 4.158314 0.000000 34 H 4.430650 4.820524 4.808302 0.000000 35 H 2.807629 7.106429 4.794048 3.519144 0.000000 36 H 7.816585 8.629506 8.542338 5.257879 5.204857 37 H 9.098519 8.209535 9.223437 5.647589 6.811549 38 H 10.995654 8.898926 10.809291 7.018642 8.936354 39 H 9.409141 7.082860 9.303732 4.985912 8.066934 40 H 7.093167 6.217167 7.408687 2.733423 5.607182 41 H 3.368349 5.170530 3.974025 3.164561 4.517000 42 H 3.389499 7.964707 4.644748 6.927057 6.047493 43 H 2.133473 8.032332 4.070996 6.551227 4.550301 44 H 2.774852 5.156552 2.733800 3.611789 2.594876 45 H 4.087874 4.573236 3.812544 2.518410 3.038379 46 H 4.259195 7.271529 6.123557 2.676519 3.059591 47 H 4.439893 8.505963 6.783933 3.934086 2.523337 48 H 3.086963 7.799257 5.646187 3.769678 2.476865 36 37 38 39 40 36 H 0.000000 37 H 2.314471 0.000000 38 H 4.718993 2.461945 0.000000 39 H 6.298713 4.955677 4.297973 0.000000 40 H 4.753921 4.294888 4.956088 2.478469 0.000000 41 H 8.217958 8.810772 10.092082 7.337163 5.441000 42 H 11.075686 12.218636 13.895514 11.573548 9.491022 43 H 9.680515 11.112668 13.084452 11.517065 9.208798 44 H 6.009204 7.056050 8.998257 8.228052 6.041826 45 H 4.785308 5.459310 7.268598 6.588151 4.514893 46 H 5.816230 6.879914 8.452685 6.364086 4.025331 47 H 5.400064 6.988514 8.884403 7.543276 5.151080 48 H 6.713782 8.115390 9.923550 8.071024 5.683495 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953665 2.529260 0.000000 44 H 4.432704 5.924990 4.483625 0.000000 45 H 4.548336 7.165774 6.054734 1.776248 0.000000 46 H 3.506907 6.443902 6.090848 4.754860 4.373672 47 H 4.904808 6.914875 6.016630 4.936584 4.822676 48 H 3.546764 5.176758 4.590620 4.427530 4.728647 46 47 48 46 H 0.000000 47 H 1.778306 0.000000 48 H 1.773252 1.774411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340829 0.0735422 0.0657779 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5967639788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.5593473138 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000553 -0.000295 0.000278 Rot= 1.000000 0.000007 -0.000005 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755042 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012674 0.000022405 -0.000009773 2 9 -0.000005273 0.000000174 -0.000002163 3 9 0.000002794 0.000001997 -0.000002847 4 8 0.000019957 0.000017762 -0.000023873 5 7 0.000024585 0.000007026 -0.000054154 6 7 -0.000009198 0.000003382 0.000039557 7 7 0.000019818 0.000008556 -0.000019083 8 7 -0.000055326 0.000007710 0.000006821 9 7 -0.000001166 0.000005047 0.000001199 10 6 -0.000002884 -0.000007535 -0.000007285 11 6 -0.000027079 0.000017429 0.000044230 12 6 -0.000016650 0.000011889 0.000014103 13 6 0.000003296 0.000008285 -0.000002403 14 6 -0.000001641 -0.000011793 -0.000014820 15 6 -0.000021390 -0.000008841 -0.000007014 16 6 0.000011449 -0.000023542 -0.000002639 17 6 0.000004035 -0.000021096 -0.000000919 18 6 0.000022202 -0.000010850 0.000026235 19 6 -0.000004216 -0.000007154 -0.000006224 20 6 -0.000005761 0.000011117 -0.000006953 21 6 -0.000006489 -0.000003106 -0.000001491 22 6 -0.000000193 0.000001526 -0.000001127 23 6 0.000005653 0.000002984 0.000002293 24 6 0.000007312 -0.000003715 0.000004570 25 6 -0.000003924 0.000002597 -0.000006181 26 6 -0.000008269 -0.000016319 -0.000016528 27 6 -0.000000915 -0.000003661 0.000003079 28 6 -0.000003632 0.000004531 0.000004315 29 6 0.000009713 -0.000001080 -0.000004695 30 6 -0.000007034 0.000002013 0.000002212 31 6 0.000008770 0.000010891 0.000006041 32 1 -0.000002458 0.000000896 0.000001143 33 1 0.000004017 -0.000009972 -0.000006929 34 1 0.000002815 -0.000018764 0.000025735 35 1 0.000020621 -0.000003987 0.000009749 36 1 0.000002098 -0.000000584 0.000002294 37 1 0.000000433 -0.000002404 0.000001052 38 1 -0.000001127 0.000000143 0.000000242 39 1 -0.000000299 0.000001729 -0.000000982 40 1 0.000004115 -0.000001079 0.000002776 41 1 -0.000004287 0.000003228 -0.000001433 42 1 -0.000001311 -0.000002001 0.000000595 43 1 0.000001421 -0.000001723 0.000000023 44 1 0.000008165 0.000006188 0.000011598 45 1 0.000009258 0.000004650 -0.000008580 46 1 0.000005351 0.000002953 0.000001701 47 1 0.000003376 -0.000006408 -0.000002741 48 1 0.000001940 -0.000001491 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055326 RMS 0.000012524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048200 RMS 0.000009581 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -1.92D-07 DEPred=-2.70D-07 R= 7.13D-01 Trust test= 7.13D-01 RLast= 8.57D-03 DXMaxT set to 2.29D-01 ITU= 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00275 0.00332 0.00357 0.00685 0.01018 Eigenvalues --- 0.01077 0.01175 0.01334 0.01470 0.01651 Eigenvalues --- 0.01695 0.01708 0.01803 0.01891 0.02077 Eigenvalues --- 0.02082 0.02141 0.02145 0.02157 0.02168 Eigenvalues --- 0.02183 0.02184 0.02188 0.02213 0.02219 Eigenvalues --- 0.02223 0.02236 0.02245 0.02253 0.02267 Eigenvalues --- 0.02269 0.02356 0.02421 0.02459 0.02547 Eigenvalues --- 0.02612 0.03241 0.04089 0.04465 0.04762 Eigenvalues --- 0.05126 0.05486 0.05599 0.05656 0.05886 Eigenvalues --- 0.06003 0.07067 0.08194 0.09626 0.12808 Eigenvalues --- 0.15420 0.15975 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16014 0.16057 0.17006 0.17261 Eigenvalues --- 0.18971 0.19380 0.21359 0.22002 0.22403 Eigenvalues --- 0.22963 0.23055 0.23397 0.23438 0.23604 Eigenvalues --- 0.23906 0.24201 0.24340 0.24692 0.24930 Eigenvalues --- 0.25000 0.25002 0.25037 0.25181 0.25369 Eigenvalues --- 0.26425 0.27392 0.28277 0.29204 0.30595 Eigenvalues --- 0.30969 0.33177 0.33699 0.34427 0.34494 Eigenvalues --- 0.34561 0.34655 0.34752 0.35024 0.35336 Eigenvalues --- 0.35417 0.35421 0.35455 0.35495 0.35503 Eigenvalues --- 0.35721 0.35833 0.35850 0.35954 0.36047 Eigenvalues --- 0.38365 0.41018 0.41324 0.41813 0.42448 Eigenvalues --- 0.43133 0.43726 0.45501 0.45523 0.46678 Eigenvalues --- 0.46718 0.47006 0.47126 0.47447 0.47660 Eigenvalues --- 0.47828 0.48175 0.48324 0.49879 0.52049 Eigenvalues --- 0.53383 0.53975 0.54479 0.57587 0.58581 Eigenvalues --- 0.62084 0.64250 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.55332980D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98031 0.28979 -0.18450 -0.12450 0.01103 RFO-DIIS coefs: 0.01243 0.00550 0.00722 0.00272 Iteration 1 RMS(Cart)= 0.00078465 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28321 0.00001 -0.00000 0.00002 0.00002 3.28322 R2 3.24194 0.00002 -0.00005 0.00009 0.00004 3.24198 R3 2.56032 0.00000 -0.00002 0.00001 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64234 0.00002 -0.00004 0.00006 0.00003 2.64237 R6 1.83994 0.00003 -0.00002 0.00005 0.00003 1.83997 R7 2.54701 0.00001 0.00003 0.00000 0.00003 2.54704 R8 2.54730 -0.00001 -0.00000 -0.00001 -0.00001 2.54729 R9 2.71960 0.00002 -0.00005 0.00008 0.00003 2.71963 R10 2.49543 0.00001 -0.00002 0.00003 0.00000 2.49544 R11 2.56539 0.00001 -0.00001 0.00002 0.00001 2.56541 R12 2.48957 0.00001 -0.00001 0.00002 0.00001 2.48958 R13 2.46137 -0.00003 0.00001 -0.00005 -0.00004 2.46133 R14 2.60126 -0.00000 0.00001 -0.00002 -0.00001 2.60125 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00001 -0.00000 2.04341 R17 2.04371 -0.00000 0.00000 -0.00001 -0.00000 2.04370 R18 2.93204 0.00004 -0.00014 0.00020 0.00006 2.93210 R19 2.06359 -0.00001 0.00002 -0.00003 -0.00001 2.06358 R20 2.06305 -0.00001 0.00001 -0.00003 -0.00002 2.06303 R21 2.95273 0.00005 -0.00001 0.00008 0.00007 2.95280 R22 2.87472 0.00001 -0.00010 0.00013 0.00003 2.87474 R23 2.89419 0.00001 -0.00003 0.00006 0.00003 2.89422 R24 2.83681 0.00002 0.00003 -0.00001 0.00002 2.83683 R25 2.06726 -0.00002 0.00004 -0.00008 -0.00004 2.06722 R26 2.06371 0.00000 -0.00000 0.00001 0.00001 2.06372 R27 2.06576 0.00000 0.00001 -0.00000 0.00001 2.06576 R28 2.06537 -0.00000 0.00000 -0.00000 0.00000 2.06537 R29 2.59095 -0.00000 -0.00001 0.00001 0.00000 2.59096 R30 2.04167 0.00000 -0.00001 0.00001 0.00000 2.04168 R31 2.77414 -0.00001 0.00002 -0.00005 -0.00003 2.77411 R32 2.70178 -0.00001 0.00000 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Maximum Force 0.000048 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003815 0.000006 NO RMS Displacement 0.000785 0.000004 NO Predicted change in Energy=-7.567123D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989336 7.932551 6.655067 2 9 0 -2.048776 10.785778 2.831684 3 9 0 2.369974 9.511288 -0.033075 4 8 0 1.063407 8.401972 4.432368 5 7 0 1.115719 11.122983 5.115248 6 7 0 2.081918 10.826478 6.006991 7 7 0 2.796194 12.409244 4.554715 8 7 0 -0.503772 7.371432 6.474091 9 7 0 3.789922 4.335174 11.992996 10 6 0 3.063765 11.625043 5.630070 11 6 0 1.562037 12.059444 4.254520 12 6 0 -0.124811 10.393412 5.118209 13 6 0 -0.076191 9.167848 4.167897 14 6 0 -1.366351 8.305483 4.350634 15 6 0 -1.345088 7.084026 3.426922 16 6 0 -1.491099 7.859004 5.778450 17 6 0 -2.204256 7.261991 8.025185 18 6 0 -0.879677 7.033779 7.754520 19 6 0 3.001571 4.797706 11.276010 20 6 0 0.115889 6.469269 8.673861 21 6 0 -0.118933 6.406399 10.053735 22 6 0 0.821381 5.857762 10.909062 23 6 0 2.028167 5.364554 10.395530 24 6 0 2.277447 5.432826 9.019411 25 6 0 1.328467 5.980309 8.171345 26 6 0 0.036656 9.654157 2.730897 27 6 0 1.164002 9.344885 1.971548 28 6 0 1.278161 9.822734 0.675120 29 6 0 0.301288 10.613019 0.089114 30 6 0 -0.828010 10.929834 0.836455 31 6 0 -0.939566 10.449503 2.130100 32 1 0 4.007995 11.646478 6.156603 33 1 0 0.959381 12.446262 3.444101 34 1 0 0.944768 8.018925 5.319632 35 1 0 -2.230622 8.930079 4.106517 36 1 0 -2.751625 7.052474 8.932804 37 1 0 -1.037692 6.808872 10.468661 38 1 0 0.635244 5.815229 11.976954 39 1 0 3.213878 5.054080 8.623752 40 1 0 1.516022 6.029665 7.104487 41 1 0 1.949883 8.740651 2.406909 42 1 0 0.429757 10.969366 -0.926593 43 1 0 -1.624799 11.544159 0.431896 44 1 0 -0.942231 11.060638 4.836965 45 1 0 -0.280347 10.058333 6.145514 46 1 0 -0.449392 6.490266 3.621342 47 1 0 -2.227182 6.459712 3.591639 48 1 0 -1.332495 7.397936 2.380104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862491 0.000000 3 F 8.714692 5.418166 0.000000 4 O 4.646017 4.234431 4.783083 0.000000 5 N 5.422304 3.916938 5.538587 2.805881 0.000000 6 N 5.874729 5.210266 6.188303 3.065132 1.347836 7 N 7.610823 5.392422 5.443126 4.367580 2.189215 8 N 2.554532 5.226081 7.428364 2.772488 4.306197 9 N 9.348419 12.634489 13.169464 9.007542 10.026421 10 C 7.164157 5.888413 6.084448 3.977953 2.076533 11 C 6.596125 4.084686 5.052655 3.695587 1.347966 12 C 4.077165 3.013933 5.791184 2.418279 1.439165 13 C 4.024722 2.879974 4.873380 1.398283 2.478039 14 C 2.843162 2.987436 5.884810 2.433046 3.831920 15 C 3.720815 3.814768 5.627155 2.923825 5.021872 16 C 1.737407 4.190518 7.170198 2.938069 4.229527 17 C 1.715582 6.278033 9.535117 4.988537 5.864915 18 C 2.543078 6.299095 8.794595 4.084632 5.260128 19 C 8.189709 11.518231 12.268340 7.973872 9.028873 20 C 3.982354 7.579515 9.494499 4.756405 5.943100 21 C 4.703116 8.663791 10.843373 6.081119 6.939682 22 C 6.076412 9.887729 11.639448 6.962697 7.834378 23 C 6.764688 10.159867 11.228002 6.761358 7.865968 24 C 6.291085 9.255175 9.929245 5.597382 6.997856 25 C 4.975316 7.937902 8.992499 4.462583 5.985991 26 C 5.245920 2.374816 3.619989 2.348870 3.001160 27 C 6.417184 3.624631 2.345330 2.637203 3.612038 28 C 7.585783 4.080041 1.338130 4.022636 4.629447 29 C 7.818239 3.615845 2.346956 4.932891 5.117166 30 C 6.892843 2.343493 3.604921 4.785200 4.703558 31 C 5.568836 1.354861 4.063573 3.674877 3.686310 32 H 7.937529 6.962785 6.749389 4.708546 3.118289 33 H 6.802666 3.490168 4.763884 4.164586 2.137345 34 H 4.155481 4.775632 5.736708 0.973671 3.115474 35 H 2.840039 2.258735 6.216068 3.351970 4.126060 36 H 2.453391 7.187156 10.614307 6.052233 6.789633 37 H 4.428890 8.669572 11.366692 6.587064 7.204704 38 H 6.778134 10.749245 12.685067 7.987198 8.688275 39 H 7.116262 9.700306 9.773409 5.779326 7.317340 40 H 4.911334 7.320194 7.987222 3.601793 5.482627 41 H 6.564736 4.511347 2.593044 2.236746 3.702221 42 H 8.854040 4.505717 2.586273 5.975910 6.082598 43 H 7.323493 2.552231 4.506325 5.753570 5.442575 44 H 4.157050 2.306760 6.090030 3.354816 2.077616 45 H 3.480979 3.825963 6.745252 2.735704 2.035664 46 H 4.211294 4.651130 5.516354 2.569230 5.113062 47 H 3.483493 4.395931 6.601857 3.912438 5.936537 48 H 4.615869 3.492056 4.898772 3.310623 5.229794 6 7 8 9 10 6 N 0.000000 7 N 2.263723 0.000000 8 N 4.340659 6.320864 0.000000 9 N 8.993696 11.022982 7.623187 0.000000 10 C 1.320529 1.357554 5.615415 9.703418 0.000000 11 C 2.204911 1.317430 5.583145 11.158487 2.082313 12 C 2.418085 3.593518 3.333825 9.964440 3.456288 13 C 3.284929 4.348203 2.954398 9.976660 4.246772 14 C 4.581430 5.848870 2.474987 10.037739 5.681757 15 C 5.692722 6.839597 3.174217 10.358674 6.701692 16 C 4.650225 6.370486 1.302481 8.884095 5.912009 17 C 5.928741 7.971378 2.304239 7.761440 7.247402 18 C 5.119519 7.255784 1.376522 6.859469 6.414337 19 C 8.059430 10.156451 6.478420 1.161681 8.859629 20 C 5.473824 7.709391 2.457004 5.391617 6.673578 21 C 6.384120 8.647042 3.727365 4.830098 7.545371 22 C 7.092771 9.338069 4.869928 3.507908 8.133731 23 C 7.006767 9.183281 5.080941 2.591390 7.935729 24 C 6.180970 8.298977 4.239343 3.512069 7.102780 25 C 5.360735 7.521000 2.858845 4.834278 6.429024 26 C 4.036115 4.304866 4.417510 11.321001 4.631736 27 C 4.395735 4.327482 5.191230 11.507479 4.710944 28 C 5.484740 4.903643 6.543105 12.826401 5.566707 29 C 6.183646 5.421492 7.205827 13.902673 6.273569 30 C 5.934038 5.398979 6.674600 13.758024 6.213531 31 C 4.929681 4.865721 5.341787 12.531152 5.445947 32 H 2.098703 2.148562 6.223573 9.357682 1.081327 33 H 3.232985 2.146792 6.088969 12.119625 3.143452 34 H 3.106112 4.825741 1.962215 8.136259 4.194116 35 H 5.079974 6.129792 3.319156 10.934197 6.133072 36 H 6.794603 8.867973 3.346617 7.716238 8.101555 37 H 6.766064 9.002089 4.069169 5.634592 7.964258 38 H 7.927544 10.160727 5.831006 3.484654 8.940614 39 H 6.438117 8.416054 4.879763 3.492915 7.222342 40 H 4.953196 6.988505 2.505455 5.651499 5.989797 41 H 4.162775 4.334500 4.943395 10.709204 4.466454 42 H 7.129140 6.141499 8.281710 14.907012 7.096319 43 H 6.733239 6.106651 7.428087 14.661095 7.000727 44 H 3.251042 3.984247 4.059885 10.901097 4.122569 45 H 2.487877 4.185992 2.716121 9.138637 3.728719 46 H 5.558920 6.814640 2.986233 9.628125 6.537828 47 H 6.593248 7.845939 3.479929 10.549976 7.670069 48 H 6.047101 6.847497 4.177106 11.314918 6.910703 11 12 13 14 15 11 C 0.000000 12 C 2.523307 0.000000 13 C 3.324548 1.551600 0.000000 14 C 4.762028 2.547556 1.562555 0.000000 15 C 5.821604 3.911721 2.549796 1.531553 0.000000 16 C 5.411811 2.953961 2.511756 1.501187 2.480240 17 C 7.170664 4.751884 4.799961 3.910663 4.681224 18 C 6.593123 4.336714 4.250142 3.666131 4.352842 19 C 10.203255 8.888459 8.893595 8.907529 9.258989 20 C 7.271312 5.300896 5.255753 4.925344 5.481126 21 C 8.271244 6.344740 6.501579 6.139050 6.773277 22 C 9.126465 7.416292 7.563440 7.334200 7.885413 23 C 9.096749 7.600977 7.594524 7.530776 7.930758 24 C 8.193172 6.752602 6.559512 6.582317 6.864776 25 C 7.235465 5.559598 5.306701 5.221716 5.556585 26 C 3.230112 2.504362 1.521249 2.531975 2.999874 27 C 3.569205 3.558359 2.528511 3.625340 3.677653 28 C 4.230314 4.694150 3.802977 4.775448 4.685550 29 C 4.586092 5.051889 4.343671 5.125066 5.128871 30 C 4.321055 4.372145 3.842958 4.418878 4.665633 31 C 3.655555 3.097703 2.557473 3.116045 3.629412 32 H 3.125887 4.441680 5.174856 6.580833 7.544709 33 H 1.081481 2.862220 3.513443 4.834964 5.836476 34 H 4.223894 2.612041 1.920645 2.522369 3.114454 35 H 4.919257 2.756684 2.168381 1.093927 2.157297 36 H 8.097145 5.710793 5.859786 4.948262 5.682787 37 H 8.540646 6.504584 6.796240 6.306989 7.053813 38 H 9.974224 8.281294 8.528046 8.268525 8.867615 39 H 8.419851 7.207229 6.899442 7.057596 7.204991 40 H 6.669532 5.067536 4.583328 4.590330 4.777249 41 H 3.818177 3.793036 2.718189 3.868442 3.826443 42 H 5.414265 6.097451 5.427272 6.178301 6.099102 43 H 5.003388 5.053288 4.690708 5.090415 5.379703 44 H 2.758299 1.092000 2.186396 2.829712 4.238391 45 H 3.312806 1.091708 2.178443 2.733767 4.167844 46 H 5.955040 4.192912 2.758161 2.160485 1.092073 47 H 6.793717 4.714274 3.506115 2.173471 1.093156 48 H 5.798397 4.234218 2.811956 2.169742 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227035 1.371076 0.000000 19 C 7.731675 6.613713 5.697807 0.000000 20 C 3.591264 2.536190 1.467996 4.229948 0.000000 21 C 4.719213 3.032430 2.501746 3.717444 1.401123 22 C 5.972915 4.409432 3.771970 2.451856 2.422351 23 C 6.318619 5.208859 4.268115 1.429712 2.800241 24 C 5.531013 4.941659 3.759047 2.453563 2.421973 25 C 4.147939 3.760879 2.481823 3.719781 1.400697 26 C 3.852816 6.226847 5.739585 10.266196 6.743042 27 C 4.873387 7.233956 6.554433 10.517913 7.368087 28 C 6.129357 8.526904 7.909010 11.857483 8.750798 29 C 6.570068 8.971531 8.541902 12.894031 9.534303 30 C 5.856022 8.186877 7.939869 12.698543 9.067112 31 C 4.508362 6.819948 6.580642 11.450896 7.731562 32 H 6.687900 7.829904 6.907943 8.609698 6.948999 33 H 5.700612 7.607338 7.159386 11.135966 7.986634 34 H 2.483855 4.220109 3.198092 7.077085 3.786731 35 H 2.118834 4.259011 4.327693 9.790505 5.694061 36 H 3.491327 1.080408 2.211988 6.608620 2.937654 37 H 4.827674 2.745317 2.728024 4.583911 2.160413 38 H 6.864387 5.076649 4.648527 2.669491 3.407040 39 H 6.172532 5.881270 4.629468 2.673064 3.406290 40 H 3.761334 4.025765 2.677716 4.596323 2.148618 41 H 4.897443 7.142012 6.286236 9.762880 6.913567 42 H 7.636861 10.040766 9.621080 13.914278 10.607455 43 H 6.494912 8.736748 8.632471 13.583546 9.834353 44 H 3.382028 5.117340 4.973091 9.810158 6.076353 45 H 2.537264 3.879963 3.477933 8.047805 4.408052 46 H 2.758933 4.803014 4.190908 8.565503 5.084086 47 H 2.698514 4.505608 4.413037 9.442016 5.596342 48 H 3.433146 5.713614 5.405738 10.231445 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384477 0.000000 23 C 2.410871 1.401179 0.000000 24 C 2.785732 2.423114 1.400180 0.000000 25 C 2.412450 2.786979 2.411583 1.385466 0.000000 26 C 8.012247 9.050459 9.006299 7.898493 6.690621 27 C 8.694962 9.599821 9.356991 8.137342 7.055841 28 C 10.078772 10.984682 10.720273 9.481406 8.423785 29 C 10.824321 11.830226 11.694046 10.511414 9.372276 30 C 10.291866 11.397536 11.423922 10.335460 9.107623 31 C 8.933315 10.062564 10.147979 9.109271 7.849478 32 H 7.725128 8.139387 7.832675 7.056908 6.583656 33 H 9.018313 9.957561 9.980744 9.055919 8.018205 34 H 5.113065 5.993963 5.829596 4.706624 3.526393 35 H 6.796882 8.064024 8.390587 7.529276 6.155574 36 H 2.933423 4.254328 5.275893 5.284157 4.286783 37 H 1.085480 2.134178 3.389822 3.870913 3.400425 38 H 2.148728 1.084826 2.155051 3.404427 3.871753 39 H 3.870561 3.404789 2.154414 1.084849 2.148801 40 H 3.393092 3.871288 3.396414 2.145442 1.084342 41 H 8.258492 9.048270 8.673075 7.400959 6.421399 42 H 11.903333 12.898241 12.734179 11.532139 10.414934 43 H 11.011086 12.169221 12.280297 11.239276 9.978842 44 H 7.039493 8.188444 8.495074 7.715663 6.487211 45 H 5.351343 6.445928 6.739691 6.016387 4.829343 46 H 6.441422 7.424675 7.300353 6.139461 4.911554 47 H 6.797517 7.949891 8.099401 7.127895 5.817746 48 H 7.832018 8.930535 8.926127 7.808568 6.529078 26 27 28 29 30 26 C 0.000000 27 C 1.393976 0.000000 28 C 2.407482 1.386398 0.000000 29 C 2.822847 2.428168 1.386447 0.000000 30 C 2.442112 2.787223 2.384881 1.390757 0.000000 31 C 1.395185 2.381243 2.725457 2.394176 1.384442 32 H 5.610378 5.558805 6.389420 7.184855 7.225268 33 H 3.025877 3.439305 3.827763 3.879408 3.506300 34 H 3.193775 3.607755 4.993633 5.873816 5.631608 35 H 2.749031 4.031579 4.988274 5.038093 4.081622 36 H 7.280585 8.309414 9.597023 10.010425 9.180690 37 H 8.314016 9.136725 10.505236 11.135502 10.478821 38 H 10.029220 10.622909 12.008534 12.823847 12.345485 39 H 8.122881 8.177091 9.469309 10.593632 10.559514 40 H 5.869732 6.120593 7.468648 8.467477 8.294237 41 H 2.144737 1.082703 2.149699 3.405261 3.869823 42 H 3.906602 3.402540 2.144770 1.084043 2.166075 43 H 3.408511 3.871014 3.383731 2.166640 1.084406 44 H 2.715130 3.948498 4.876833 4.928366 4.004277 45 H 3.453037 4.474052 5.692949 6.109498 5.407916 46 H 3.322550 3.670655 4.771793 5.480625 5.254399 47 H 4.008780 4.738043 5.665990 5.992563 5.434217 48 H 2.662361 3.192182 3.949955 4.272545 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490287 0.000000 33 H 3.052809 4.158289 0.000000 34 H 4.430748 4.821102 4.808237 0.000000 35 H 2.807436 7.106478 4.793585 3.519226 0.000000 36 H 7.816658 8.631606 8.543440 5.258551 5.204795 37 H 9.099199 8.213113 9.225666 5.648617 6.811716 38 H 10.996229 8.902551 10.811348 7.019403 8.936401 39 H 9.408996 7.083584 9.303542 4.985617 8.066683 40 H 7.092912 6.217476 7.408170 2.732982 5.606921 41 H 3.368339 5.171060 3.973463 3.164664 4.516766 42 H 3.389495 7.964542 4.643780 6.927169 6.047190 43 H 2.133475 8.031881 4.070031 6.551329 4.550085 44 H 2.774997 5.156491 2.734256 3.611890 2.594762 45 H 4.087925 4.572987 3.812711 2.518368 3.038757 46 H 4.259064 7.272027 6.122903 2.676690 3.059553 47 H 4.439874 8.506411 6.783416 3.934256 2.523455 48 H 3.086901 7.799545 5.645386 3.769931 2.476812 36 37 38 39 40 36 H 0.000000 37 H 2.314253 0.000000 38 H 4.718951 2.461907 0.000000 39 H 6.298914 4.955687 4.297984 0.000000 40 H 4.754124 4.294914 4.956076 2.478437 0.000000 41 H 8.218359 8.811879 10.093173 7.337413 5.441040 42 H 11.075692 12.219449 13.896362 11.573722 9.490989 43 H 9.680414 11.113249 13.084984 11.516963 9.208576 44 H 6.009591 7.057098 8.999010 8.227499 6.041138 45 H 4.786584 5.460967 7.269658 6.587399 4.514060 46 H 5.816183 6.879926 8.452713 6.364455 4.025830 47 H 5.399486 6.987863 8.883825 7.543414 5.151370 48 H 6.713505 8.115335 9.923532 8.071327 5.683838 41 42 43 44 45 41 H 0.000000 42 H 4.288378 0.000000 43 H 4.953653 2.529245 0.000000 44 H 4.433039 5.925309 4.483785 0.000000 45 H 4.548339 7.165817 6.054805 1.776234 0.000000 46 H 3.506508 6.443520 6.090647 4.754885 4.373914 47 H 4.904502 6.914531 6.016515 4.936644 4.823124 48 H 3.546492 5.176378 4.590438 4.427624 4.728958 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773248 1.774415 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340839 0.0735330 0.0657700 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5251618636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4877459577 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000911 -0.000100 0.000234 Rot= 1.000000 0.000007 -0.000010 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755050 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016129 -0.000001564 -0.000003830 2 9 -0.000004246 0.000001772 -0.000001225 3 9 0.000001581 0.000001498 -0.000000747 4 8 0.000014539 0.000006518 -0.000004993 5 7 0.000015891 0.000003550 -0.000029006 6 7 0.000002603 -0.000001270 0.000007696 7 7 0.000005836 0.000008562 0.000003176 8 7 -0.000016866 0.000004716 -0.000014302 9 7 0.000000661 -0.000005124 -0.000003803 10 6 0.000003656 -0.000000424 0.000004127 11 6 -0.000017421 -0.000001448 0.000013631 12 6 -0.000018194 0.000009561 0.000006884 13 6 -0.000010850 -0.000003022 0.000007345 14 6 -0.000000434 -0.000004814 -0.000002478 15 6 -0.000007425 -0.000005200 -0.000004714 16 6 0.000020926 -0.000000711 0.000002775 17 6 0.000002363 0.000001973 0.000001355 18 6 0.000004201 -0.000007237 0.000011872 19 6 -0.000003876 0.000011151 0.000009109 20 6 -0.000001629 0.000004047 -0.000006493 21 6 -0.000001736 -0.000002397 -0.000000492 22 6 0.000001235 -0.000000952 0.000001133 23 6 0.000002379 -0.000005028 -0.000005130 24 6 0.000001776 -0.000001462 0.000002575 25 6 0.000000480 0.000002747 -0.000003205 26 6 0.000001805 -0.000006607 -0.000008081 27 6 -0.000003804 -0.000000202 0.000006112 28 6 -0.000001423 0.000000284 -0.000001879 29 6 0.000006348 0.000000998 -0.000002107 30 6 -0.000002274 0.000001659 0.000001461 31 6 0.000002911 0.000001667 0.000004371 32 1 -0.000000595 0.000000740 0.000001240 33 1 0.000001165 -0.000006810 -0.000005002 34 1 -0.000009379 -0.000001106 0.000000540 35 1 0.000006838 0.000002244 0.000002749 36 1 0.000000859 0.000000142 0.000001110 37 1 -0.000000120 -0.000002255 -0.000000348 38 1 -0.000000027 -0.000000663 -0.000000018 39 1 -0.000000433 0.000001070 -0.000000168 40 1 0.000000791 -0.000001396 0.000002538 41 1 0.000001109 -0.000000298 0.000001172 42 1 0.000000561 -0.000001101 0.000000160 43 1 0.000000099 -0.000001034 0.000000613 44 1 0.000004341 0.000002973 0.000005160 45 1 0.000001595 -0.000005588 -0.000002371 46 1 0.000004375 0.000000918 0.000001003 47 1 0.000004281 0.000000001 0.000000159 48 1 0.000001659 -0.000001084 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029006 RMS 0.000006139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017186 RMS 0.000003302 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-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= -7.62D-08 DEPred=-7.57D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.58D-03 DXMaxT set to 2.29D-01 ITU= 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00278 0.00317 0.00369 0.00688 0.01014 Eigenvalues --- 0.01051 0.01172 0.01282 0.01467 0.01612 Eigenvalues --- 0.01694 0.01801 0.01836 0.01896 0.02078 Eigenvalues --- 0.02083 0.02140 0.02142 0.02155 0.02171 Eigenvalues --- 0.02184 0.02184 0.02187 0.02214 0.02219 Eigenvalues --- 0.02223 0.02236 0.02252 0.02253 0.02266 Eigenvalues --- 0.02269 0.02369 0.02415 0.02461 0.02513 Eigenvalues --- 0.02628 0.03264 0.04465 0.04724 0.04855 Eigenvalues --- 0.05122 0.05490 0.05585 0.05644 0.05882 Eigenvalues --- 0.06064 0.07130 0.08219 0.09641 0.12898 Eigenvalues --- 0.15506 0.15954 0.15989 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16013 0.16031 0.17101 0.17722 Eigenvalues --- 0.19016 0.19348 0.20901 0.22007 0.22404 Eigenvalues --- 0.22955 0.23058 0.23400 0.23473 0.23609 Eigenvalues --- 0.23875 0.24289 0.24319 0.24611 0.24861 Eigenvalues --- 0.24999 0.25006 0.25074 0.25234 0.25347 Eigenvalues --- 0.26433 0.27886 0.28347 0.29270 0.30491 Eigenvalues --- 0.31053 0.33241 0.33478 0.34432 0.34496 Eigenvalues --- 0.34562 0.34610 0.34709 0.34974 0.35335 Eigenvalues --- 0.35417 0.35421 0.35453 0.35490 0.35503 Eigenvalues --- 0.35748 0.35833 0.35862 0.35955 0.36008 Eigenvalues --- 0.39427 0.40686 0.41018 0.41744 0.42437 Eigenvalues --- 0.43105 0.43686 0.45494 0.45524 0.46688 Eigenvalues --- 0.46727 0.46985 0.47154 0.47489 0.47742 Eigenvalues --- 0.47826 0.48172 0.48338 0.50039 0.51973 Eigenvalues --- 0.53433 0.53975 0.54473 0.57584 0.58619 Eigenvalues --- 0.61995 0.64129 1.26673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.97831678D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60847 -0.51594 -0.12057 0.03957 -0.00903 RFO-DIIS coefs: -0.00353 0.00102 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056456 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28322 0.00001 0.00001 0.00003 0.00004 3.28326 R2 3.24198 0.00001 0.00002 0.00002 0.00004 3.24202 R3 2.56032 0.00000 -0.00000 0.00001 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64237 0.00000 0.00002 -0.00002 0.00000 2.64238 R6 1.83997 0.00000 0.00002 -0.00001 0.00001 1.83998 R7 2.54704 0.00001 0.00002 0.00001 0.00004 2.54708 R8 2.54729 -0.00001 -0.00001 -0.00002 -0.00003 2.54726 R9 2.71963 0.00001 0.00002 0.00002 0.00004 2.71967 R10 2.49544 0.00000 -0.00000 0.00000 0.00000 2.49544 R11 2.56541 0.00000 0.00001 0.00001 0.00001 2.56542 R12 2.48958 0.00001 0.00000 0.00002 0.00002 2.48960 R13 2.46133 -0.00002 -0.00002 -0.00002 -0.00004 2.46129 R14 2.60125 0.00000 -0.00001 0.00001 0.00000 2.60125 R15 2.19526 0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 0.00001 0.00002 -0.00001 0.00001 2.93211 R19 2.06358 -0.00000 -0.00000 -0.00001 -0.00001 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00001 2.06302 R21 2.95280 -0.00000 0.00004 -0.00003 0.00001 2.95281 R22 2.87474 -0.00000 0.00002 -0.00003 -0.00001 2.87474 R23 2.89422 0.00000 0.00002 0.00000 0.00002 2.89424 R24 2.83683 -0.00000 0.00001 -0.00001 0.00000 2.83683 R25 2.06722 -0.00000 -0.00002 0.00000 -0.00002 2.06720 R26 2.06372 0.00000 0.00000 0.00001 0.00001 2.06373 R27 2.06576 -0.00000 0.00001 -0.00001 -0.00000 2.06576 R28 2.06537 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00001 2.59097 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00001 0.00000 -0.00001 2.77410 R32 2.70176 -0.00000 -0.00001 0.00000 -0.00001 2.70176 R33 2.64774 0.00000 0.00000 0.00000 0.00001 2.64775 R34 2.64693 0.00000 0.00000 0.00000 0.00001 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R37 2.64784 -0.00000 0.00001 -0.00001 0.00000 2.64785 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05003 R39 2.64596 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61815 0.00000 0.00000 0.00000 0.00001 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04911 -0.00000 -0.00000 -0.00001 -0.00001 2.04910 R43 2.63423 -0.00000 0.00000 -0.00001 -0.00001 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61991 0.00000 -0.00000 0.00000 0.00000 2.61991 R46 2.04601 0.00000 -0.00001 0.00001 -0.00000 2.04601 R47 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62815 0.00000 0.00000 0.00001 0.00001 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56258 -0.00000 -0.00001 -0.00001 -0.00002 1.56256 A2 1.86349 -0.00001 0.00007 -0.00014 -0.00007 1.86341 A3 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91552 A4 2.10021 -0.00000 -0.00007 0.00002 -0.00005 2.10017 A5 2.26387 0.00000 0.00006 0.00000 0.00006 2.26393 A6 1.78352 0.00000 -0.00002 0.00001 -0.00000 1.78351 A7 1.78417 -0.00000 -0.00002 0.00002 -0.00000 1.78417 A8 1.96235 0.00001 0.00004 0.00001 0.00004 1.96239 A9 2.01405 -0.00000 0.00002 -0.00002 -0.00000 2.01404 A10 2.12029 0.00000 -0.00001 0.00001 -0.00000 2.12029 A11 2.14882 0.00000 -0.00001 0.00001 0.00000 2.14882 A12 1.92745 0.00000 0.00002 -0.00001 0.00001 1.92745 A13 2.14417 -0.00000 0.00001 -0.00001 0.00001 2.14418 A14 2.21156 0.00000 -0.00003 0.00001 -0.00001 2.21155 A15 1.95212 0.00000 0.00001 -0.00002 -0.00001 1.95211 A16 1.91236 -0.00000 0.00002 -0.00001 0.00000 1.91236 A17 1.85494 0.00000 -0.00007 0.00002 -0.00006 1.85489 A18 1.92659 0.00001 0.00004 0.00006 0.00010 1.92669 A19 1.91598 -0.00001 -0.00000 -0.00006 -0.00006 1.91592 A20 1.89996 0.00000 -0.00000 0.00002 0.00002 1.89997 A21 1.92019 -0.00000 -0.00002 -0.00004 -0.00006 1.92013 A22 1.92678 -0.00000 0.00002 -0.00000 0.00002 1.92680 A23 1.86848 -0.00000 0.00005 -0.00009 -0.00004 1.86844 A24 1.91604 0.00001 0.00003 0.00004 0.00007 1.91611 A25 1.90538 0.00000 0.00002 0.00006 0.00008 1.90546 A26 1.92639 -0.00000 -0.00011 0.00003 -0.00007 1.92632 A27 1.93709 0.00000 0.00004 -0.00002 0.00002 1.93711 A28 1.92196 0.00000 0.00012 -0.00007 0.00005 1.92201 A29 1.88717 -0.00000 -0.00006 0.00001 -0.00005 1.88712 A30 1.91516 -0.00000 -0.00004 -0.00001 -0.00005 1.91511 A31 1.90894 0.00000 -0.00001 0.00006 0.00004 1.90899 A32 1.89274 0.00000 -0.00005 0.00004 -0.00002 1.89272 A33 1.91520 -0.00000 -0.00002 -0.00003 -0.00004 1.91515 A34 1.93200 0.00000 0.00003 -0.00001 0.00002 1.93202 A35 1.92705 0.00000 0.00002 0.00001 0.00003 1.92708 A36 1.90126 0.00000 -0.00002 0.00000 -0.00001 1.90125 A37 1.89360 0.00000 -0.00000 -0.00000 -0.00001 1.89359 A38 1.89405 0.00000 -0.00001 0.00002 0.00001 1.89406 A39 1.98237 0.00000 -0.00001 0.00001 -0.00001 1.98236 A40 2.14000 0.00001 -0.00004 0.00002 -0.00001 2.13999 A41 2.16076 -0.00001 0.00005 -0.00003 0.00002 2.16078 A42 1.92783 0.00000 0.00001 0.00001 0.00002 1.92785 A43 2.11164 0.00000 -0.00002 0.00000 -0.00002 2.11162 A44 2.24338 -0.00000 0.00001 -0.00001 0.00000 2.24339 A45 1.98955 -0.00001 -0.00003 -0.00001 -0.00003 1.98952 A46 2.08480 -0.00000 0.00000 -0.00001 -0.00000 2.08479 A47 2.20876 0.00001 0.00003 0.00001 0.00004 2.20880 A48 2.11806 -0.00000 0.00001 -0.00000 0.00001 2.11807 A49 2.09054 0.00000 -0.00000 0.00001 0.00001 2.09055 A50 2.07458 -0.00000 -0.00001 -0.00001 -0.00002 2.07456 A51 2.10875 0.00000 -0.00000 0.00001 0.00001 2.10876 A52 2.09632 -0.00000 0.00002 -0.00000 0.00002 2.09634 A53 2.07790 -0.00000 -0.00002 -0.00000 -0.00003 2.07787 A54 2.09211 0.00000 0.00001 -0.00000 0.00001 2.09212 A55 2.10268 0.00000 -0.00001 0.00001 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00001 -0.00000 2.08835 A57 2.09467 -0.00000 0.00000 -0.00001 -0.00001 2.09465 A58 2.09830 0.00000 0.00000 0.00002 0.00002 2.09832 A59 2.09021 -0.00000 -0.00001 -0.00000 -0.00001 2.09020 A60 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A61 2.08875 0.00000 0.00001 0.00000 0.00001 2.08876 A62 2.10129 -0.00000 -0.00001 -0.00000 -0.00001 2.10128 A63 2.10750 0.00000 0.00001 0.00000 0.00001 2.10751 A64 2.07925 0.00000 0.00001 0.00000 0.00001 2.07926 A65 2.09643 -0.00000 -0.00002 -0.00001 -0.00003 2.09640 A66 2.09860 -0.00001 0.00002 -0.00005 -0.00003 2.09857 A67 2.13780 0.00001 -0.00002 0.00003 0.00002 2.13781 A68 2.04629 0.00000 -0.00001 0.00002 0.00001 2.04630 A69 2.09383 0.00000 0.00000 -0.00000 0.00000 2.09383 A70 2.08494 -0.00000 -0.00000 -0.00001 -0.00001 2.08493 A71 2.10435 0.00000 0.00000 0.00001 0.00001 2.10436 A72 2.07357 0.00000 0.00000 0.00000 0.00001 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00001 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00001 -0.00001 0.00001 2.09428 A77 2.12332 0.00000 -0.00001 0.00001 -0.00000 2.12332 A78 2.08118 0.00000 0.00000 0.00001 0.00001 2.08119 A79 2.12376 0.00000 -0.00001 0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00001 -0.00001 -0.00000 2.07824 A81 2.08443 0.00001 0.00000 0.00002 0.00002 2.08445 A82 2.05299 -0.00000 -0.00000 -0.00001 -0.00001 2.05298 A83 2.14573 -0.00000 0.00000 -0.00002 -0.00001 2.14572 A84 3.13952 0.00001 -0.00010 0.00071 0.00060 3.14012 A85 3.14443 0.00001 -0.00013 0.00062 0.00049 3.14492 D1 -0.00061 0.00000 0.00001 0.00002 0.00004 -0.00057 D2 3.13036 0.00000 -0.00012 -0.00002 -0.00013 3.13023 D3 0.00791 -0.00000 -0.00001 -0.00000 -0.00002 0.00789 D4 -3.10835 -0.00000 -0.00011 -0.00001 -0.00012 -3.10847 D5 1.17123 0.00000 0.00011 0.00020 0.00031 1.17154 D6 -0.94613 0.00000 0.00007 0.00018 0.00025 -0.94588 D7 -3.04353 0.00000 0.00016 0.00019 0.00035 -3.04317 D8 0.00982 0.00000 -0.00008 0.00003 -0.00005 0.00977 D9 3.06908 0.00000 -0.00017 0.00033 0.00016 3.06923 D10 -0.01223 -0.00000 0.00008 -0.00003 0.00005 -0.01218 D11 3.13167 -0.00000 -0.00001 -0.00009 -0.00011 3.13157 D12 -3.06142 -0.00001 0.00019 -0.00037 -0.00018 -3.06159 D13 0.08249 -0.00001 0.00010 -0.00043 -0.00033 0.08216 D14 -1.59707 -0.00000 -0.00044 -0.00014 -0.00058 -1.59765 D15 2.54389 -0.00001 -0.00051 -0.00019 -0.00070 2.54319 D16 0.49372 -0.00001 -0.00048 -0.00021 -0.00069 0.49303 D17 1.44373 0.00000 -0.00055 0.00022 -0.00033 1.44340 D18 -0.69850 -0.00000 -0.00063 0.00017 -0.00045 -0.69895 D19 -2.74866 -0.00000 -0.00059 0.00015 -0.00044 -2.74910 D20 -0.00466 0.00000 0.00005 -0.00002 0.00003 -0.00462 D21 3.12960 -0.00000 -0.00000 0.00001 0.00001 3.12960 D22 -0.00233 -0.00000 -0.00001 0.00000 -0.00001 -0.00234 D23 -3.13645 -0.00000 0.00005 -0.00003 0.00002 -3.13643 D24 0.00858 0.00000 -0.00004 0.00002 -0.00003 0.00855 D25 -3.13543 0.00000 0.00005 0.00008 0.00014 -3.13530 D26 -0.00694 -0.00000 -0.00001 -0.00004 -0.00005 -0.00699 D27 -3.13776 0.00000 0.00012 0.00000 0.00013 -3.13764 D28 0.01339 -0.00000 -0.00000 0.00003 0.00003 0.01342 D29 -3.14093 0.00000 0.00006 -0.00001 0.00006 -3.14088 D30 0.88564 -0.00000 0.00016 -0.00011 0.00005 0.88569 D31 3.00941 0.00000 0.00020 -0.00012 0.00008 3.00949 D32 -1.15995 0.00000 0.00010 -0.00002 0.00008 -1.15986 D33 3.01975 -0.00000 0.00022 -0.00010 0.00012 3.01987 D34 -1.13967 -0.00000 0.00026 -0.00011 0.00015 -1.13952 D35 0.97416 0.00000 0.00016 -0.00001 0.00015 0.97431 D36 -1.16894 -0.00000 0.00025 -0.00008 0.00016 -1.16878 D37 0.95483 0.00000 0.00028 -0.00009 0.00019 0.95502 D38 3.06865 0.00000 0.00018 0.00001 0.00019 3.06885 D39 -1.01882 0.00000 -0.00004 -0.00001 -0.00004 -1.01886 D40 1.10541 -0.00000 0.00002 -0.00008 -0.00006 1.10535 D41 -3.11257 -0.00000 -0.00001 -0.00007 -0.00008 -3.11265 D42 -3.13864 0.00000 -0.00005 0.00002 -0.00003 -3.13867 D43 -1.01441 0.00000 0.00001 -0.00005 -0.00004 -1.01445 D44 1.05079 0.00000 -0.00002 -0.00004 -0.00006 1.05073 D45 1.04342 -0.00000 -0.00003 -0.00010 -0.00012 1.04329 D46 -3.11553 -0.00000 0.00003 -0.00017 -0.00014 -3.11567 D47 -1.05034 -0.00000 -0.00000 -0.00016 -0.00016 -1.05050 D48 -0.03822 0.00000 0.00012 0.00007 0.00019 -0.03803 D49 3.13845 0.00000 0.00013 0.00004 0.00018 3.13862 D50 2.03981 -0.00000 0.00013 0.00001 0.00014 2.03995 D51 -1.06671 -0.00000 0.00015 -0.00002 0.00013 -1.06659 D52 -2.13587 0.00000 0.00012 0.00011 0.00023 -2.13564 D53 1.04080 0.00000 0.00013 0.00008 0.00022 1.04102 D54 0.99675 -0.00000 -0.00006 -0.00016 -0.00023 0.99652 D55 3.09578 -0.00000 -0.00008 -0.00018 -0.00026 3.09552 D56 -1.08967 0.00000 -0.00006 -0.00015 -0.00021 -1.08988 D57 -1.13146 -0.00000 -0.00021 -0.00006 -0.00027 -1.13173 D58 0.96758 -0.00000 -0.00023 -0.00008 -0.00030 0.96727 D59 3.06531 0.00000 -0.00021 -0.00005 -0.00026 3.06506 D60 3.07749 -0.00000 -0.00012 -0.00013 -0.00025 3.07724 D61 -1.10667 -0.00000 -0.00013 -0.00015 -0.00028 -1.10695 D62 0.99107 0.00000 -0.00011 -0.00012 -0.00023 0.99084 D63 2.36156 0.00000 0.00016 0.00015 0.00031 2.36186 D64 -0.79176 -0.00000 0.00001 0.00011 0.00012 -0.79163 D65 -1.78441 0.00000 0.00026 0.00008 0.00033 -1.78408 D66 1.34546 -0.00000 0.00011 0.00003 0.00015 1.34561 D67 0.29979 0.00000 0.00019 0.00016 0.00035 0.30013 D68 -2.85352 0.00000 0.00004 0.00012 0.00016 -2.85336 D69 -0.01356 0.00000 0.00001 -0.00002 -0.00000 -0.01357 D70 -3.14136 0.00000 -0.00006 0.00003 -0.00003 -3.14139 D71 3.10026 0.00000 0.00012 -0.00001 0.00011 3.10037 D72 -0.02753 0.00000 0.00005 0.00003 0.00009 -0.02745 D73 2.87337 0.00000 0.00039 0.00018 0.00056 2.87394 D74 -0.26863 0.00000 0.00039 0.00016 0.00055 -0.26808 D75 -0.28269 0.00000 0.00046 0.00013 0.00059 -0.28210 D76 2.85849 0.00000 0.00046 0.00011 0.00058 2.85906 D77 3.12861 0.00000 0.00002 0.00001 0.00003 3.12864 D78 -0.03529 0.00000 0.00003 0.00001 0.00005 -0.03524 D79 -0.01257 0.00000 0.00001 0.00003 0.00004 -0.01253 D80 3.10671 0.00000 0.00003 0.00004 0.00006 3.10677 D81 -3.13183 -0.00000 -0.00002 -0.00000 -0.00002 -3.13185 D82 0.00372 -0.00000 -0.00000 -0.00001 -0.00002 0.00370 D83 0.00936 -0.00000 -0.00001 -0.00002 -0.00004 0.00933 D84 -3.13827 -0.00000 0.00001 -0.00004 -0.00003 -3.13830 D85 0.00651 -0.00000 -0.00001 -0.00001 -0.00002 0.00649 D86 3.13769 -0.00000 0.00001 -0.00001 -0.00000 3.13769 D87 -3.11300 -0.00000 -0.00002 -0.00002 -0.00004 -3.11304 D88 0.01818 -0.00000 -0.00001 -0.00002 -0.00003 0.01815 D89 3.14127 -0.00000 0.00002 -0.00002 0.00000 3.14127 D90 0.00290 -0.00000 0.00000 -0.00002 -0.00001 0.00288 D91 0.01000 -0.00000 0.00001 -0.00002 -0.00001 0.00999 D92 -3.12837 -0.00000 -0.00001 -0.00001 -0.00003 -3.12840 D93 3.13877 0.00000 -0.00002 0.00002 0.00000 3.13877 D94 -0.00092 0.00000 -0.00002 0.00001 -0.00001 -0.00093 D95 -0.00606 0.00000 -0.00000 0.00002 0.00002 -0.00604 D96 3.13744 0.00000 -0.00000 0.00001 0.00001 3.13745 D97 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D98 -3.13564 0.00000 -0.00001 0.00001 -0.00000 -3.13564 D99 3.13952 0.00000 0.00001 0.00001 0.00002 3.13954 D100 0.00403 0.00000 -0.00001 0.00002 0.00001 0.00405 D101 -3.10975 0.00000 0.00001 -0.00002 -0.00002 -3.10976 D102 0.01953 0.00000 -0.00001 -0.00001 -0.00002 0.01951 D103 -0.00143 -0.00000 -0.00001 0.00000 -0.00001 -0.00144 D104 3.12785 -0.00000 -0.00002 0.00001 -0.00001 3.12784 D105 -0.02512 -0.00000 -0.00004 -0.00002 -0.00006 -0.02518 D106 3.10744 -0.00000 0.00004 0.00000 0.00004 3.10748 D107 -3.13264 -0.00000 -0.00003 -0.00004 -0.00007 -3.13271 D108 -0.00008 0.00000 0.00005 -0.00002 0.00003 -0.00005 D109 -3.14120 0.00000 -0.00001 -0.00001 -0.00001 -3.14122 D110 0.00204 0.00000 -0.00004 0.00003 -0.00001 0.00203 D111 0.01284 -0.00000 0.00000 -0.00002 -0.00001 0.01283 D112 -3.12710 0.00000 -0.00002 0.00002 -0.00001 -3.12711 D113 -3.14099 0.00000 0.00001 -0.00000 0.00001 -3.14098 D114 -0.00164 0.00000 0.00002 0.00004 0.00006 -0.00158 D115 -0.00105 -0.00000 0.00004 -0.00003 0.00000 -0.00104 D116 3.13831 0.00000 0.00005 0.00001 0.00005 3.13836 D117 -0.00047 0.00000 0.00000 0.00001 0.00002 -0.00046 D118 3.14117 0.00000 -0.00000 0.00004 0.00004 3.14120 D119 -3.13979 -0.00000 -0.00001 -0.00003 -0.00003 -3.13982 D120 0.00185 -0.00000 -0.00001 -0.00000 -0.00001 0.00184 D121 3.13375 0.00000 0.00003 0.00004 0.00006 3.13382 D122 0.00104 -0.00000 -0.00005 0.00001 -0.00003 0.00101 D123 -0.00789 -0.00000 0.00003 0.00001 0.00005 -0.00784 D124 -3.14060 -0.00000 -0.00004 -0.00001 -0.00005 -3.14065 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003080 0.000006 NO RMS Displacement 0.000565 0.000004 NO Predicted change in Energy=-2.489078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989529 7.932355 6.655048 2 9 0 -2.048582 10.786244 2.831743 3 9 0 2.369657 9.510377 -0.033218 4 8 0 1.063379 8.402098 4.432453 5 7 0 1.115967 11.123123 5.115132 6 7 0 2.081983 10.826986 6.007226 7 7 0 2.796541 12.409211 4.554495 8 7 0 -0.503879 7.371600 6.474209 9 7 0 3.790277 4.334896 11.992382 10 6 0 3.063900 11.625416 5.630205 11 6 0 1.562441 12.059277 4.254176 12 6 0 -0.124626 10.393617 5.118279 13 6 0 -0.076197 9.168015 4.167997 14 6 0 -1.366406 8.305722 4.350770 15 6 0 -1.345285 7.084267 3.427034 16 6 0 -1.491174 7.859161 5.778559 17 6 0 -2.204451 7.261700 8.025143 18 6 0 -0.879812 7.033705 7.754568 19 6 0 3.001653 4.797897 11.276001 20 6 0 0.115789 6.469238 8.673888 21 6 0 -0.119374 6.405518 10.053668 22 6 0 0.821004 5.856957 10.908972 23 6 0 2.028200 5.364660 10.395527 24 6 0 2.277808 5.433750 9.019511 25 6 0 1.328763 5.981157 8.171463 26 6 0 0.036616 9.654151 2.730941 27 6 0 1.163813 9.344508 1.971533 28 6 0 1.277976 9.822165 0.675034 29 6 0 0.301240 10.612605 0.089013 30 6 0 -0.827919 10.929785 0.836420 31 6 0 -0.939470 10.449667 2.130145 32 1 0 4.008014 11.647075 6.156941 33 1 0 0.959998 12.445703 3.443412 34 1 0 0.944579 8.018909 5.319640 35 1 0 -2.230612 8.930420 4.106731 36 1 0 -2.751856 7.052070 8.932715 37 1 0 -1.038468 6.807244 10.468570 38 1 0 0.634590 5.813772 11.976789 39 1 0 3.214545 5.055710 8.623903 40 1 0 1.516599 6.031133 7.104687 41 1 0 1.949580 8.740137 2.406908 42 1 0 0.429678 10.968756 -0.926765 43 1 0 -1.624610 11.544220 0.431839 44 1 0 -0.942056 11.060909 4.837240 45 1 0 -0.279938 10.058514 6.145605 46 1 0 -0.449488 6.490587 3.621269 47 1 0 -2.227276 6.459865 3.591957 48 1 0 -1.332942 7.398157 2.380208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862893 0.000000 3 F 8.714582 5.418181 0.000000 4 O 4.646144 4.234470 4.782977 0.000000 5 N 5.422863 3.916851 5.538790 2.805850 0.000000 6 N 5.875270 5.210271 6.188957 3.065542 1.347856 7 N 7.611385 5.392320 5.443582 4.367574 2.189216 8 N 2.554527 5.226228 7.428202 2.772542 4.306381 9 N 9.348510 12.634457 13.168859 9.007255 10.026392 10 C 7.164706 5.888385 6.085206 3.978251 2.076546 11 C 6.596674 4.084534 5.052745 3.695376 1.347950 12 C 4.077639 3.013970 5.791328 2.418235 1.439187 13 C 4.024895 2.880025 4.873359 1.398285 2.478057 14 C 2.843172 2.987608 5.884617 2.433067 3.831993 15 C 3.720601 3.814923 5.626735 2.923903 5.021931 16 C 1.737429 4.190734 7.170027 2.938115 4.229748 17 C 1.715602 6.278385 9.534999 4.988651 5.865487 18 C 2.543113 6.299348 8.794462 4.084719 5.260522 19 C 8.189767 11.518275 12.268061 7.973789 9.028876 20 C 3.982390 7.579690 9.494321 4.756431 5.943378 21 C 4.703153 8.664226 10.843464 6.081389 6.940534 22 C 6.076455 9.888075 11.639473 6.962886 7.835055 23 C 6.764750 10.159949 11.227746 6.761298 7.866044 24 C 6.291149 9.255016 9.928707 5.597055 6.997358 25 C 4.975373 7.937754 8.991977 4.462239 5.985504 26 C 5.246022 2.374837 3.619990 2.348834 3.001207 27 C 6.417144 3.624645 2.345336 2.637110 3.612197 28 C 7.585747 4.080054 1.338133 4.022542 4.629601 29 C 7.818294 3.615852 2.346954 4.932816 5.117253 30 C 6.893009 2.343488 3.604925 4.785151 4.703557 31 C 5.569053 1.354863 4.063586 3.674856 3.686260 32 H 7.938064 6.962782 6.750390 4.708993 3.118305 33 H 6.803211 3.489914 4.763427 4.164089 2.137333 34 H 4.155480 4.775646 5.736586 0.973677 3.115661 35 H 2.840072 2.258940 6.215947 3.351954 4.126064 36 H 2.453397 7.187525 10.614195 6.052351 6.790248 37 H 4.428935 8.670289 11.367049 6.587566 7.206089 38 H 6.778168 10.749733 12.685252 7.987508 8.689262 39 H 7.116321 9.699931 9.772597 5.778761 7.316353 40 H 4.911417 7.319813 7.986397 3.601072 5.481533 41 H 6.564603 4.511357 2.593058 2.236617 3.702433 42 H 8.854072 4.505715 2.586274 5.975829 6.082708 43 H 7.323722 2.552218 4.506325 5.753532 5.442546 44 H 4.157453 2.306916 6.090399 3.354832 2.077632 45 H 3.481661 3.826144 6.745270 2.735526 2.035637 46 H 4.211214 4.651142 5.515613 2.569175 5.112990 47 H 3.483072 4.396296 6.601463 3.912431 5.936608 48 H 4.615616 3.492157 4.898504 3.310886 5.229946 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.341019 6.321044 0.000000 9 N 8.993754 11.022897 7.623096 0.000000 10 C 1.320529 1.357560 5.615722 9.703433 0.000000 11 C 2.204915 1.317440 5.583237 11.158367 2.082324 12 C 2.418089 3.593562 3.333911 9.964329 3.456313 13 C 3.285223 4.348259 2.954426 9.976456 4.247009 14 C 4.581703 5.848954 2.474980 10.037583 5.681984 15 C 5.693110 6.839658 3.174241 10.358486 6.702008 16 C 4.650562 6.370698 1.302458 8.884018 5.912308 17 C 5.929314 7.971963 2.304218 7.761567 7.247984 18 C 5.120001 7.256177 1.376523 6.859473 6.414795 19 C 8.059509 10.156417 6.478418 1.161681 8.859678 20 C 5.474210 7.709676 2.456996 5.391631 6.673944 21 C 6.385064 8.647994 3.727424 4.830265 7.546363 22 C 7.093544 9.338852 4.869967 3.508138 8.134561 23 C 7.006931 9.183339 5.080941 2.591385 7.935870 24 C 6.180550 8.298344 4.239293 3.511838 7.102257 25 C 5.360347 7.520420 2.858772 4.834114 6.428558 26 C 4.036473 4.304985 4.417491 11.320722 4.632070 27 C 4.396316 4.327805 5.191113 11.507039 4.711555 28 C 5.485287 4.903985 6.542989 12.825917 5.567312 29 C 6.184032 5.421702 7.205765 13.902274 6.273985 30 C 5.934251 5.399027 6.674605 13.757754 6.213738 31 C 4.929838 4.865703 5.341828 12.530948 5.446080 32 H 2.098703 2.148569 6.223947 9.357764 1.081328 33 H 3.232992 2.146795 6.088940 12.119430 3.143460 34 H 3.106728 4.825968 1.962159 8.136058 4.194624 35 H 5.080090 6.129824 3.319108 10.934050 6.133175 36 H 6.795180 8.868624 3.346603 7.716483 8.102166 37 H 6.767506 9.003645 4.069300 5.634828 7.965801 38 H 7.928615 10.161904 5.831066 3.485065 8.941805 39 H 6.437184 8.414796 4.879673 3.492519 7.221216 40 H 4.952201 6.987247 2.505332 5.651229 5.988676 41 H 4.163504 4.334926 4.943207 10.708671 4.467235 42 H 7.129548 6.141756 8.281635 14.906579 7.096774 43 H 6.733364 6.106642 7.428124 14.660884 7.000838 44 H 3.250907 3.984341 4.059885 10.900931 4.122517 45 H 2.487643 4.185945 2.716180 9.138450 3.728549 46 H 5.559271 6.814523 2.986371 9.627988 6.538057 47 H 6.593557 7.846014 3.479761 10.549578 7.670328 48 H 6.047631 6.847687 4.177188 11.314807 6.911182 11 12 13 14 15 11 C 0.000000 12 C 2.523350 0.000000 13 C 3.324449 1.551606 0.000000 14 C 4.762001 2.547625 1.562560 0.000000 15 C 5.821491 3.911792 2.549827 1.531564 0.000000 16 C 5.411958 2.954131 2.511806 1.501188 2.480205 17 C 7.171222 4.752308 4.800112 3.910667 4.681053 18 C 6.593460 4.336972 4.250243 3.666147 4.352789 19 C 10.203185 8.888376 8.893526 8.907501 9.259030 20 C 7.271533 5.301028 5.255788 4.925334 5.481101 21 C 8.272098 6.345315 6.501875 6.139129 6.773171 22 C 9.127147 7.416712 7.563651 7.334249 7.885334 23 C 9.096759 7.600948 7.594480 7.530755 7.930785 24 C 8.192544 6.752153 6.559212 6.582222 6.864897 25 C 7.234866 5.559143 5.306384 5.221611 5.556707 26 C 3.230018 2.504434 1.521244 2.531912 2.999750 27 C 3.569220 3.558471 2.528484 3.625170 3.677329 28 C 4.230349 4.694282 3.802958 4.775290 4.685199 29 C 4.586073 5.052013 4.343663 5.124971 5.128606 30 C 4.320952 4.372232 3.842958 4.418861 4.665507 31 C 3.655395 3.097751 2.557482 3.116080 3.629397 32 H 3.125900 4.441698 5.175173 6.581131 7.545159 33 H 1.081481 2.862280 3.513113 4.834760 5.836060 34 H 4.223925 2.612084 1.920602 2.522226 3.114321 35 H 4.919221 2.756692 2.168342 1.093917 2.157330 36 H 8.097778 5.711234 5.859941 4.948266 5.682606 37 H 8.542089 6.505597 6.796795 6.307175 7.053660 38 H 9.975269 8.281941 8.528388 8.268613 8.867490 39 H 8.418665 7.206436 6.898923 7.057433 7.205175 40 H 6.668286 5.066626 4.582705 4.590156 4.777511 41 H 3.818241 3.793133 2.718141 3.868214 3.826055 42 H 5.414290 6.097590 5.427263 6.178192 6.098796 43 H 5.003282 5.053371 4.690715 5.090438 5.379628 44 H 2.758479 1.091995 2.186468 2.829802 4.238509 45 H 3.312842 1.091702 2.178401 2.733884 4.167941 46 H 5.954724 4.192877 2.758057 2.160469 1.092078 47 H 6.793667 4.714362 3.506143 2.173496 1.093154 48 H 5.798365 4.234365 2.812116 2.169772 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431638 0.000000 18 C 2.227050 1.371080 0.000000 19 C 7.731668 6.613766 5.697814 0.000000 20 C 3.591259 2.536213 1.467989 4.229962 0.000000 21 C 4.719266 3.032409 2.501749 3.717438 1.401127 22 C 5.972949 4.409438 3.771972 2.451845 2.422358 23 C 6.318617 5.208916 4.268127 1.429708 2.800259 24 C 5.530968 4.941741 3.759056 2.453570 2.421986 25 C 4.147882 3.760957 2.481826 3.719788 1.400700 26 C 3.852805 6.226940 5.739634 10.266094 6.743037 27 C 4.873260 7.233912 6.554365 10.517720 7.367977 28 C 6.129237 8.526863 7.908941 11.857268 8.750683 29 C 6.570018 8.971578 8.541905 12.893864 9.534251 30 C 5.856055 8.187028 7.939956 12.698445 9.067136 31 C 4.508439 6.820140 6.580766 11.450835 7.731620 32 H 6.688238 7.830480 6.908432 8.609807 6.949419 33 H 5.700661 7.607884 7.159657 11.135831 7.986783 34 H 2.483751 4.220131 3.198109 7.077054 3.786733 35 H 2.118815 4.259022 4.327690 9.790442 5.694026 36 H 3.491334 1.080409 2.211994 6.608717 2.937698 37 H 4.827802 2.745247 2.728052 4.583884 2.160427 38 H 6.864440 5.076628 4.648527 2.669474 3.407044 39 H 6.172448 5.881362 4.629468 2.673090 3.406296 40 H 3.761250 4.025885 2.677738 4.596314 2.148627 41 H 4.897238 7.141871 6.286082 9.762628 6.913379 42 H 7.636794 10.040795 9.621067 13.914095 10.607390 43 H 6.494989 8.736960 8.632602 13.583483 9.834419 44 H 3.382130 5.117651 4.973233 9.809984 6.076375 45 H 2.537512 3.880539 3.478229 8.047601 4.408141 46 H 2.758987 4.802980 4.190980 8.565658 5.084187 47 H 2.698353 4.505175 4.412741 9.441841 5.596076 48 H 3.433126 5.713444 5.405728 10.231578 6.524732 21 22 23 24 25 21 C 0.000000 22 C 1.384476 0.000000 23 C 2.410877 1.401179 0.000000 24 C 2.785731 2.423106 1.400178 0.000000 25 C 2.412443 2.786970 2.411585 1.385470 0.000000 26 C 8.012508 9.050642 9.006221 7.898154 6.690277 27 C 8.695121 9.599913 9.356817 8.136891 7.055385 28 C 10.078931 10.984770 10.720082 9.480936 8.423322 29 C 10.824548 11.830378 11.693910 10.511001 9.371878 30 C 10.292167 11.397756 11.423859 10.335130 9.107307 31 C 8.933640 10.062805 10.147951 9.108988 7.849203 32 H 7.726172 8.140289 7.832881 7.056439 6.583260 33 H 9.019112 9.958187 9.980688 9.055219 8.017532 34 H 5.113321 5.994158 5.829571 4.706335 3.526035 35 H 6.796950 8.064057 8.390535 7.529141 6.155432 36 H 2.933348 4.254317 5.275993 5.284318 4.286935 37 H 1.085478 2.134159 3.389814 3.870910 3.400428 38 H 2.148725 1.084827 2.155050 3.404420 3.871744 39 H 3.870559 3.404787 2.154418 1.084849 2.148798 40 H 3.393090 3.871275 3.396402 2.145426 1.084338 41 H 8.258569 9.048287 8.672835 7.400436 6.420863 42 H 11.903551 12.898383 12.734028 11.531708 10.414521 43 H 11.011430 12.169482 12.280271 11.238986 9.978570 44 H 7.039928 8.188737 8.494953 7.715169 6.486720 45 H 5.351926 6.446303 6.739555 6.015799 4.828753 46 H 6.441427 7.424705 7.300495 6.139712 4.911818 47 H 6.797052 7.949479 8.099205 7.127906 5.817770 48 H 7.831991 8.930543 8.926238 7.808762 6.529257 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407480 1.386398 0.000000 29 C 2.822843 2.428165 1.386445 0.000000 30 C 2.442105 2.787218 2.384883 1.390763 0.000000 31 C 1.395187 2.381247 2.725469 2.394187 1.384443 32 H 5.610813 5.559580 6.390204 7.185405 7.225558 33 H 3.025395 3.438805 3.827268 3.878943 3.505861 34 H 3.193709 3.607644 4.993521 5.873721 5.631538 35 H 2.748982 4.031459 4.988180 5.038062 4.081659 36 H 7.280687 8.309380 9.596993 10.010488 9.180861 37 H 8.314541 9.137144 10.505666 11.136014 10.479408 38 H 10.029545 10.623150 12.008781 12.824162 12.345863 39 H 8.122309 8.176388 9.468575 10.592959 10.558938 40 H 5.869094 6.119819 7.467885 8.466798 8.293657 41 H 2.144726 1.082703 2.149703 3.405260 3.869818 42 H 3.906597 3.402539 2.144771 1.084041 2.166078 43 H 3.408505 3.871007 3.383730 2.166642 1.084404 44 H 2.715375 3.948796 4.877191 4.928734 4.004595 45 H 3.453063 4.474047 5.692987 6.109590 5.408035 46 H 3.322215 3.670045 4.771146 5.480096 5.254053 47 H 4.008743 4.737766 5.665712 5.992433 5.434277 48 H 2.662369 3.192035 3.949725 4.272329 3.887252 31 32 33 34 35 31 C 0.000000 32 H 6.490491 0.000000 33 H 3.052345 4.158298 0.000000 34 H 4.430701 4.821752 4.808012 0.000000 35 H 2.807498 7.106618 4.793454 3.519068 0.000000 36 H 7.816864 8.632197 8.544097 5.258585 5.204807 37 H 9.099801 8.214688 9.227077 5.649079 6.811908 38 H 10.996617 8.903822 10.812351 7.019712 8.936481 39 H 9.408481 7.082485 9.302284 4.985123 8.066472 40 H 7.092376 6.216444 7.406852 2.732189 5.606710 41 H 3.368338 5.172058 3.973013 3.164523 4.516592 42 H 3.389502 7.965143 4.643389 6.927070 6.047151 43 H 2.133473 8.032049 4.069698 6.551271 4.550166 44 H 2.775245 5.156393 2.734634 3.611906 2.594803 45 H 4.088019 4.572766 3.812868 2.518263 3.038870 46 H 4.258855 7.272436 6.122229 2.676501 3.059552 47 H 4.440029 8.506770 6.783144 3.933977 2.523618 48 H 3.086918 7.800181 5.644971 3.769974 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313977 0.000000 38 H 4.718875 2.461876 0.000000 39 H 6.299108 4.955683 4.297984 0.000000 40 H 4.754336 4.294931 4.956063 2.478404 0.000000 41 H 8.218226 8.812202 10.093336 7.336632 5.440157 42 H 11.075736 12.219955 13.896674 11.573023 9.490298 43 H 9.680650 11.113887 13.085407 11.516428 9.208052 44 H 6.009915 7.057963 8.999523 8.226698 6.040277 45 H 4.787177 5.462065 7.270275 6.586458 4.513002 46 H 5.816152 6.879877 8.452693 6.364776 4.026264 47 H 5.399036 6.987256 8.883306 7.543577 5.151669 48 H 6.713304 8.115264 9.923499 8.071582 5.684132 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953647 2.529242 0.000000 44 H 4.433290 5.925699 4.484086 0.000000 45 H 4.548266 7.165927 6.054964 1.776236 0.000000 46 H 3.505806 6.442945 6.090368 4.754897 4.373914 47 H 4.904091 6.914358 6.016662 4.936813 4.823227 48 H 3.546347 5.176106 4.590321 4.427815 4.729115 46 47 48 46 H 0.000000 47 H 1.778295 0.000000 48 H 1.773248 1.774419 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340612 0.0735338 0.0657697 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5004375814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4630222102 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000613 -0.000110 0.000148 Rot= 1.000000 0.000005 -0.000010 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755050 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004216 -0.000003595 0.000003376 2 9 0.000002134 -0.000001115 0.000003250 3 9 -0.000000055 0.000000639 0.000000613 4 8 0.000008979 -0.000003703 0.000011591 5 7 0.000014213 -0.000010882 -0.000002866 6 7 -0.000002217 -0.000000459 -0.000004320 7 7 0.000001218 0.000003172 0.000005499 8 7 0.000006297 0.000003903 -0.000011425 9 7 -0.000005755 0.000014490 0.000016369 10 6 -0.000003061 0.000004668 0.000000564 11 6 -0.000005530 0.000000645 0.000002972 12 6 -0.000009742 0.000007311 0.000000055 13 6 -0.000009939 -0.000004602 -0.000002464 14 6 0.000003003 -0.000002873 0.000003467 15 6 0.000000593 -0.000002479 -0.000003559 16 6 0.000001348 0.000002279 0.000000011 17 6 0.000001509 0.000005061 -0.000002630 18 6 -0.000006646 -0.000003377 0.000006095 19 6 0.000014328 -0.000028562 -0.000032539 20 6 0.000000637 -0.000000234 -0.000002015 21 6 -0.000000939 -0.000002062 0.000000561 22 6 -0.000000171 0.000001857 -0.000003353 23 6 -0.000011163 0.000013942 0.000017897 24 6 0.000003689 -0.000000187 0.000000415 25 6 0.000001523 0.000000481 0.000001935 26 6 -0.000001305 0.000005718 -0.000004996 27 6 0.000000048 0.000001131 0.000002096 28 6 0.000000549 0.000000747 -0.000003130 29 6 0.000000063 0.000001355 0.000000837 30 6 0.000001939 0.000000568 -0.000000938 31 6 -0.000001424 -0.000002882 -0.000000185 32 1 -0.000000636 0.000000550 0.000000360 33 1 -0.000000248 -0.000002959 -0.000001615 34 1 -0.000002246 -0.000000212 -0.000000007 35 1 -0.000001252 0.000004270 -0.000002352 36 1 0.000000010 -0.000000853 -0.000000593 37 1 -0.000001148 -0.000001605 -0.000001018 38 1 -0.000000400 -0.000000248 -0.000000298 39 1 0.000000214 0.000000813 0.000000712 40 1 0.000000197 -0.000001273 0.000000944 41 1 0.000001340 0.000000608 -0.000000044 42 1 0.000001659 0.000000433 -0.000000036 43 1 -0.000000457 0.000000122 0.000000318 44 1 -0.000000715 0.000000427 -0.000001663 45 1 -0.000001368 -0.000004237 0.000000820 46 1 0.000001413 0.000000865 0.000000029 47 1 0.000002331 0.000002031 0.000000505 48 1 0.000001401 0.000000312 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032539 RMS 0.000005811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040333 RMS 0.000003885 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -9.21D-09 DEPred=-2.49D-08 R= 3.70D-01 Trust test= 3.70D-01 RLast= 2.42D-03 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00169 0.00297 0.00347 0.00679 0.00954 Eigenvalues --- 0.01027 0.01154 0.01216 0.01435 0.01594 Eigenvalues --- 0.01706 0.01803 0.01888 0.02074 0.02081 Eigenvalues --- 0.02135 0.02142 0.02153 0.02170 0.02184 Eigenvalues --- 0.02184 0.02187 0.02213 0.02219 0.02223 Eigenvalues --- 0.02235 0.02252 0.02253 0.02266 0.02269 Eigenvalues --- 0.02351 0.02381 0.02456 0.02506 0.02625 Eigenvalues --- 0.03255 0.04329 0.04468 0.04784 0.05076 Eigenvalues --- 0.05310 0.05478 0.05589 0.05640 0.05883 Eigenvalues --- 0.06313 0.07427 0.08202 0.09689 0.12814 Eigenvalues --- 0.15484 0.15901 0.15986 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16018 0.16046 0.17136 0.17771 Eigenvalues --- 0.19015 0.19456 0.20992 0.22005 0.22405 Eigenvalues --- 0.22947 0.23122 0.23366 0.23477 0.23579 Eigenvalues --- 0.23850 0.24225 0.24474 0.24525 0.24848 Eigenvalues --- 0.25003 0.25071 0.25212 0.25335 0.25401 Eigenvalues --- 0.26444 0.28193 0.28442 0.29270 0.30717 Eigenvalues --- 0.31042 0.33243 0.33482 0.34432 0.34498 Eigenvalues --- 0.34560 0.34656 0.34744 0.35018 0.35335 Eigenvalues --- 0.35417 0.35421 0.35454 0.35488 0.35504 Eigenvalues --- 0.35756 0.35833 0.35865 0.35955 0.36177 Eigenvalues --- 0.38936 0.40596 0.41042 0.41748 0.42442 Eigenvalues --- 0.43113 0.43754 0.45491 0.45521 0.46696 Eigenvalues --- 0.46724 0.47018 0.47163 0.47663 0.47772 Eigenvalues --- 0.47819 0.48193 0.48444 0.49924 0.51941 Eigenvalues --- 0.53289 0.53966 0.54598 0.57584 0.58500 Eigenvalues --- 0.61899 0.63741 1.26677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.69925200D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89074 0.49831 -0.37096 -0.01809 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022284 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00000 0.00000 0.00002 0.00002 3.28328 R2 3.24202 -0.00000 0.00001 0.00000 0.00001 3.24203 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64238 0.00001 0.00001 -0.00000 0.00001 2.64238 R6 1.83998 0.00000 0.00001 -0.00001 0.00000 1.83999 R7 2.54708 -0.00000 0.00001 0.00000 0.00001 2.54709 R8 2.54726 -0.00000 -0.00000 -0.00001 -0.00001 2.54724 R9 2.71967 0.00000 0.00001 0.00001 0.00002 2.71968 R10 2.49544 0.00000 0.00000 -0.00000 0.00000 2.49544 R11 2.56542 -0.00000 0.00000 -0.00000 0.00000 2.56542 R12 2.48960 0.00000 0.00000 0.00001 0.00001 2.48961 R13 2.46129 -0.00000 -0.00001 -0.00001 -0.00002 2.46127 R14 2.60125 0.00001 -0.00000 0.00001 0.00000 2.60126 R15 2.19526 0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93211 -0.00001 0.00002 -0.00003 -0.00001 2.93210 R19 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00001 0.00001 -0.00000 2.06302 R21 2.95281 -0.00001 0.00002 -0.00003 -0.00001 2.95280 R22 2.87474 0.00000 0.00001 -0.00001 -0.00000 2.87473 R23 2.89424 -0.00000 0.00001 -0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00001 -0.00001 -0.00000 2.83683 R25 2.06720 0.00000 -0.00001 0.00001 -0.00000 2.06720 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06576 -0.00000 0.00000 -0.00001 -0.00000 2.06576 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77410 0.00000 -0.00001 0.00001 -0.00000 2.77409 R32 2.70176 0.00000 -0.00000 0.00000 -0.00000 2.70175 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 0.00000 2.64785 R38 2.05003 -0.00000 0.00000 -0.00000 0.00000 2.05003 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00001 -0.00000 2.63652 R45 2.61991 0.00000 -0.00000 0.00000 0.00000 2.61991 R46 2.04601 0.00000 -0.00001 0.00001 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62817 R49 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 -0.00000 2.61622 R51 2.04923 0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00001 -0.00001 1.56255 A2 1.86341 -0.00000 0.00004 -0.00008 -0.00003 1.86338 A3 1.91552 0.00000 -0.00000 0.00000 0.00000 1.91553 A4 2.10017 0.00000 -0.00003 0.00002 -0.00000 2.10016 A5 2.26393 -0.00001 0.00002 -0.00001 0.00001 2.26394 A6 1.78351 -0.00000 -0.00001 0.00001 -0.00000 1.78351 A7 1.78417 -0.00000 -0.00001 0.00001 -0.00000 1.78417 A8 1.96239 -0.00000 0.00002 -0.00001 0.00001 1.96240 A9 2.01404 0.00000 0.00001 -0.00001 0.00000 2.01405 A10 2.12029 -0.00000 -0.00001 0.00001 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00001 0.00001 0.00000 2.14882 A12 1.92745 0.00000 0.00001 -0.00001 0.00000 1.92746 A13 2.14418 -0.00000 0.00000 -0.00000 -0.00000 2.14418 A14 2.21155 0.00000 -0.00001 0.00001 -0.00000 2.21155 A15 1.95211 -0.00000 0.00001 -0.00002 -0.00001 1.95210 A16 1.91236 0.00000 0.00001 -0.00000 0.00000 1.91236 A17 1.85489 0.00000 -0.00004 0.00003 -0.00001 1.85488 A18 1.92669 0.00000 0.00002 0.00002 0.00003 1.92672 A19 1.91592 -0.00000 0.00000 -0.00003 -0.00003 1.91589 A20 1.89997 0.00000 -0.00000 0.00002 0.00001 1.89999 A21 1.92013 -0.00000 -0.00001 -0.00002 -0.00003 1.92010 A22 1.92680 -0.00000 0.00001 -0.00000 0.00001 1.92681 A23 1.86844 0.00001 0.00002 -0.00001 0.00001 1.86845 A24 1.91611 -0.00000 0.00003 -0.00002 0.00001 1.91612 A25 1.90546 -0.00000 0.00000 0.00002 0.00002 1.90548 A26 1.92632 0.00000 -0.00006 0.00004 -0.00002 1.92630 A27 1.93711 0.00000 0.00002 -0.00001 0.00000 1.93711 A28 1.92201 -0.00001 0.00007 -0.00007 -0.00001 1.92200 A29 1.88712 0.00000 -0.00003 0.00002 -0.00002 1.88711 A30 1.91511 0.00001 -0.00001 -0.00000 -0.00001 1.91510 A31 1.90899 -0.00000 -0.00001 0.00003 0.00002 1.90901 A32 1.89272 0.00000 -0.00003 0.00004 0.00001 1.89273 A33 1.91515 -0.00000 -0.00001 -0.00001 -0.00002 1.91513 A34 1.93202 -0.00000 0.00002 -0.00001 0.00000 1.93202 A35 1.92708 -0.00000 0.00000 0.00001 0.00001 1.92709 A36 1.90125 0.00000 -0.00001 0.00000 -0.00000 1.90125 A37 1.89359 0.00000 -0.00000 0.00000 -0.00000 1.89359 A38 1.89406 0.00000 -0.00000 0.00001 0.00001 1.89407 A39 1.98236 0.00000 -0.00001 0.00001 -0.00000 1.98236 A40 2.13999 0.00001 -0.00001 0.00002 0.00001 2.14000 A41 2.16078 -0.00001 0.00002 -0.00003 -0.00001 2.16077 A42 1.92785 0.00000 0.00000 0.00001 0.00001 1.92786 A43 2.11162 -0.00000 -0.00000 -0.00000 -0.00001 2.11162 A44 2.24339 -0.00000 0.00000 -0.00001 -0.00000 2.24338 A45 1.98952 -0.00000 -0.00001 0.00000 -0.00001 1.98950 A46 2.08479 -0.00000 -0.00000 -0.00000 -0.00000 2.08479 A47 2.20880 0.00000 0.00002 0.00000 0.00002 2.20881 A48 2.11807 -0.00000 0.00000 -0.00000 0.00000 2.11807 A49 2.09055 0.00000 -0.00000 0.00001 0.00000 2.09056 A50 2.07456 -0.00000 -0.00000 -0.00001 -0.00001 2.07456 A51 2.10876 -0.00000 -0.00000 0.00000 0.00000 2.10876 A52 2.09634 -0.00000 0.00001 -0.00000 0.00001 2.09635 A53 2.07787 0.00000 -0.00001 0.00000 -0.00001 2.07786 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 -0.00001 0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09465 0.00001 0.00000 0.00001 0.00001 2.09466 A58 2.09832 -0.00001 -0.00000 -0.00000 -0.00001 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 -0.00000 0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 0.00000 2.08876 A62 2.10128 0.00000 -0.00000 -0.00000 -0.00000 2.10128 A63 2.10751 0.00000 0.00000 0.00000 0.00001 2.10751 A64 2.07926 -0.00000 0.00001 0.00000 0.00001 2.07927 A65 2.09640 -0.00000 -0.00001 -0.00000 -0.00001 2.09639 A66 2.09857 0.00001 0.00001 -0.00001 0.00000 2.09858 A67 2.13781 -0.00001 -0.00001 -0.00000 -0.00001 2.13780 A68 2.04630 0.00000 -0.00000 0.00001 0.00001 2.04630 A69 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A70 2.08493 0.00000 -0.00000 0.00000 -0.00000 2.08493 A71 2.10436 0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 A76 2.09428 -0.00000 0.00000 -0.00000 0.00000 2.09428 A77 2.12332 0.00000 -0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 -0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00001 -0.00000 2.07824 A81 2.08445 -0.00001 0.00000 -0.00000 0.00000 2.08446 A82 2.05298 0.00000 -0.00000 0.00001 0.00000 2.05298 A83 2.14572 0.00000 0.00000 -0.00001 -0.00000 2.14572 A84 3.14012 -0.00004 -0.00013 -0.00049 -0.00062 3.13950 A85 3.14492 -0.00002 -0.00015 -0.00014 -0.00028 3.14463 D1 -0.00057 0.00000 -0.00008 0.00011 0.00003 -0.00054 D2 3.13023 0.00000 -0.00010 0.00008 -0.00001 3.13021 D3 0.00789 -0.00000 0.00008 -0.00011 -0.00003 0.00785 D4 -3.10847 -0.00000 -0.00002 -0.00003 -0.00005 -3.10852 D5 1.17154 -0.00000 0.00003 0.00010 0.00013 1.17167 D6 -0.94588 0.00000 -0.00001 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-0.00014 0.00000 0.00000 0.00001 0.00001 -0.00014 D98 -3.13564 0.00000 -0.00001 0.00002 0.00001 -3.13563 D99 3.13954 -0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00405 0.00000 -0.00001 0.00001 0.00001 0.00405 D101 -3.10976 0.00000 0.00002 -0.00002 0.00000 -3.10976 D102 0.01951 0.00000 0.00001 -0.00001 -0.00000 0.01951 D103 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 -0.00002 0.00001 -0.00001 3.12784 D105 -0.02518 0.00000 -0.00003 0.00002 -0.00001 -0.02519 D106 3.10748 -0.00000 -0.00000 0.00000 -0.00000 3.10747 D107 -3.13271 0.00000 -0.00000 -0.00000 -0.00000 -3.13271 D108 -0.00005 -0.00000 0.00002 -0.00002 0.00000 -0.00004 D109 -3.14122 0.00000 -0.00001 0.00000 -0.00000 -3.14122 D110 0.00203 0.00000 -0.00002 0.00003 0.00001 0.00204 D111 0.01283 0.00000 0.00001 -0.00001 -0.00000 0.01283 D112 -3.12711 0.00000 -0.00001 0.00001 0.00001 -3.12710 D113 -3.14098 -0.00000 0.00001 -0.00000 0.00000 -3.14098 D114 -0.00158 -0.00000 0.00001 0.00001 0.00002 -0.00156 D115 -0.00104 -0.00000 0.00002 -0.00003 -0.00001 -0.00105 D116 3.13836 -0.00000 0.00002 -0.00001 0.00001 3.13837 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00045 D118 3.14120 -0.00000 -0.00001 0.00001 0.00001 3.14121 D119 -3.13982 -0.00000 -0.00000 -0.00001 -0.00001 -3.13983 D120 0.00184 -0.00000 -0.00001 -0.00000 -0.00001 0.00183 D121 3.13382 -0.00000 0.00000 0.00000 0.00000 3.13382 D122 0.00101 0.00000 -0.00002 0.00002 -0.00000 0.00100 D123 -0.00784 -0.00000 0.00001 -0.00001 -0.00000 -0.00784 D124 -3.14065 0.00000 -0.00002 0.00001 -0.00001 -3.14066 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001145 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-2.416859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989614 7.932289 6.655040 2 9 0 -2.048498 10.786418 2.831800 3 9 0 2.369519 9.510074 -0.033298 4 8 0 1.063315 8.402069 4.432490 5 7 0 1.116077 11.123030 5.115136 6 7 0 2.081963 10.826976 6.007407 7 7 0 2.796715 12.409103 4.554661 8 7 0 -0.503935 7.371660 6.474184 9 7 0 3.790148 4.335378 11.992779 10 6 0 3.063925 11.625393 5.630473 11 6 0 1.562663 12.059121 4.254182 12 6 0 -0.124586 10.393627 5.118277 13 6 0 -0.076234 9.168024 4.168004 14 6 0 -1.366480 8.305798 4.350777 15 6 0 -1.345432 7.084349 3.427027 16 6 0 -1.491238 7.859211 5.778556 17 6 0 -2.204487 7.261644 8.025122 18 6 0 -0.879841 7.033698 7.754535 19 6 0 3.001809 4.797995 11.275835 20 6 0 0.115799 6.469252 8.673822 21 6 0 -0.119443 6.405243 10.053577 22 6 0 0.820985 5.856719 10.908848 23 6 0 2.028310 5.364738 10.395402 24 6 0 2.277996 5.434110 9.019416 25 6 0 1.328899 5.981479 8.171398 26 6 0 0.036586 9.654120 2.730937 27 6 0 1.163726 9.344353 1.971499 28 6 0 1.277892 9.821977 0.674987 29 6 0 0.301217 10.612509 0.088989 30 6 0 -0.827888 10.929812 0.836431 31 6 0 -0.939443 10.449725 2.130168 32 1 0 4.007960 11.647104 6.157347 33 1 0 0.960356 12.445434 3.443262 34 1 0 0.944408 8.018820 5.319639 35 1 0 -2.230646 8.930562 4.106767 36 1 0 -2.751874 7.051998 8.932701 37 1 0 -1.038647 6.806703 10.468492 38 1 0 0.634505 5.813311 11.976645 39 1 0 3.214829 5.056316 8.623802 40 1 0 1.516803 6.031659 7.104646 41 1 0 1.949448 8.739913 2.406860 42 1 0 0.429650 10.968623 -0.926802 43 1 0 -1.624534 11.544316 0.431868 44 1 0 -0.941963 11.060992 4.837262 45 1 0 -0.279902 10.058507 6.145595 46 1 0 -0.449606 6.490687 3.621193 47 1 0 -2.227395 6.459931 3.592027 48 1 0 -1.333176 7.398238 2.380200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863015 0.000000 3 F 8.714561 5.418184 0.000000 4 O 4.646144 4.234467 4.783001 0.000000 5 N 5.422991 3.916818 5.538873 2.805783 0.000000 6 N 5.875333 5.210262 6.189267 3.065645 1.347862 7 N 7.611509 5.392351 5.443917 4.367599 2.189215 8 N 2.554529 5.226204 7.428113 2.772459 4.306300 9 N 9.348497 12.634447 13.168986 9.007306 10.026209 10 C 7.164782 5.888406 6.085645 3.978369 2.076549 11 C 6.596825 4.084535 5.052835 3.695290 1.347943 12 C 4.077771 3.013918 5.791368 2.418205 1.439195 13 C 4.024944 2.880012 4.873360 1.398288 2.478047 14 C 2.843185 2.987627 5.884563 2.433075 3.831988 15 C 3.720538 3.814959 5.626619 2.923937 5.021920 16 C 1.737439 4.190758 7.169968 2.938083 4.229744 17 C 1.715609 6.278452 9.534940 4.988597 5.865532 18 C 2.543128 6.299364 8.794380 4.084639 5.260490 19 C 8.189792 11.518183 12.267842 7.973611 9.028636 20 C 3.982405 7.579665 9.494197 4.756308 5.943270 21 C 4.703169 8.664295 10.843428 6.081352 6.940621 22 C 6.076474 9.888102 11.639394 6.962811 7.835063 23 C 6.764775 10.159875 11.227556 6.761133 7.865832 24 C 6.291175 9.254855 9.928418 5.596795 6.996947 25 C 4.975395 7.937605 8.991713 4.461976 5.985114 26 C 5.246063 2.374837 3.619989 2.348848 3.001234 27 C 6.417143 3.624646 2.345338 2.637131 3.612259 28 C 7.585747 4.080056 1.338134 4.022563 4.629670 29 C 7.818323 3.615856 2.346954 4.932833 5.117302 30 C 6.893070 2.343491 3.604927 4.785162 4.703578 31 C 5.569126 1.354863 4.063589 3.674864 3.686263 32 H 7.938110 6.962810 6.750960 4.709173 3.118308 33 H 6.803401 3.489903 4.763250 4.163889 2.137326 34 H 4.155395 4.775608 5.736612 0.973680 3.115672 35 H 2.840119 2.258965 6.215906 3.351952 4.126049 36 H 2.453400 7.187602 10.614139 6.052294 6.790298 37 H 4.428954 8.670467 11.367119 6.587622 7.206381 38 H 6.778184 10.749813 12.685229 7.987478 8.689380 39 H 7.116345 9.699690 9.772200 5.778423 7.315772 40 H 4.911449 7.319585 7.986033 3.600682 5.480948 41 H 6.564573 4.511356 2.593063 2.236637 3.702501 42 H 8.854097 4.505720 2.586273 5.975847 6.082766 43 H 7.323800 2.552220 4.506327 5.753540 5.442557 44 H 4.157641 2.306879 6.090453 3.354826 2.077641 45 H 3.481792 3.826098 6.745289 2.735461 2.035636 46 H 4.211186 4.651119 5.515384 2.569147 5.112909 47 H 3.482939 4.396413 6.601361 3.912423 5.936595 48 H 4.615545 3.492190 4.898446 3.311003 5.229989 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340962 6.320972 0.000000 9 N 8.993522 11.022593 7.623192 0.000000 10 C 1.320530 1.357561 5.615667 9.703127 0.000000 11 C 2.204916 1.317445 5.583146 11.158127 2.082327 12 C 2.418099 3.593579 3.333867 9.964252 3.456327 13 C 3.285322 4.348326 2.954372 9.976497 4.247126 14 C 4.581760 5.849007 2.474966 10.037692 5.682062 15 C 5.693211 6.839733 3.174245 10.358723 6.702140 16 C 4.650567 6.370713 1.302449 8.884088 5.912324 17 C 5.929285 7.971980 2.304211 7.761507 7.247953 18 C 5.119931 7.256117 1.376526 6.859478 6.414717 19 C 8.059222 10.156043 6.478414 1.161681 8.859308 20 C 5.474060 7.709516 2.456994 5.391636 6.673771 21 C 6.385092 8.648028 3.727446 4.830089 7.546367 22 C 7.093493 9.338787 4.869980 3.507893 8.134472 23 C 7.006670 9.183016 5.080940 2.591384 7.935544 24 C 6.180100 8.297809 4.239274 3.512080 7.101733 25 C 5.359926 7.519949 2.858745 4.834289 6.428094 26 C 4.036634 4.305139 4.417429 11.320776 4.632280 27 C 4.396576 4.328056 5.191029 11.507127 4.711898 28 C 5.485549 4.904275 6.542907 12.826013 5.567680 29 C 6.184231 5.421945 7.205697 13.902346 6.274275 30 C 5.934374 5.399193 6.674552 13.757795 6.213926 31 C 4.929928 4.865820 5.341781 12.530977 5.446218 32 H 2.098704 2.148571 6.223905 9.357406 1.081328 33 H 3.232993 2.146798 6.088827 12.119199 3.143463 34 H 3.106895 4.826056 1.962010 8.136141 4.194799 35 H 5.080100 6.129863 3.319091 10.934114 6.133211 36 H 6.795130 8.868633 3.346599 7.716356 8.102110 37 H 6.767724 9.003904 4.069348 5.634551 7.966009 38 H 7.928668 10.161962 5.831087 3.484628 8.941827 39 H 6.436570 8.414049 4.879640 3.492957 7.220497 40 H 4.951606 6.986586 2.505288 5.651488 5.988041 41 H 4.163812 4.335189 4.943108 10.708780 4.467632 42 H 7.129758 6.142021 8.281565 14.906659 7.097085 43 H 6.733448 6.106777 7.428080 14.660908 7.000979 44 H 3.250866 3.984342 4.059871 10.900835 4.122484 45 H 2.487578 4.185923 2.716119 9.138330 3.728494 46 H 5.559340 6.814515 2.986406 9.628309 6.538143 47 H 6.593611 7.846082 3.479712 10.549748 7.670419 48 H 6.047813 6.847850 4.177206 11.315089 6.911411 11 12 13 14 15 11 C 0.000000 12 C 2.523359 0.000000 13 C 3.324433 1.551600 0.000000 14 C 4.762001 2.547624 1.562554 0.000000 15 C 5.821474 3.911791 2.549825 1.531566 0.000000 16 C 5.411957 2.954145 2.511794 1.501185 2.480193 17 C 7.171276 4.752373 4.800115 3.910668 4.681013 18 C 6.593419 4.336979 4.250216 3.666146 4.352777 19 C 10.202878 8.888249 8.893411 8.907472 9.259034 20 C 7.271401 5.300982 5.255725 4.925319 5.481095 21 C 8.272171 6.345425 6.501907 6.139148 6.773138 22 C 9.127128 7.416761 7.563644 7.334254 7.885308 23 C 9.096493 7.600838 7.594378 7.530732 7.930791 24 C 8.192065 6.751895 6.559017 6.582172 6.864935 25 C 7.234430 5.558887 5.306188 5.221559 5.556746 26 C 3.230050 2.504444 1.521243 2.531886 2.999706 27 C 3.569279 3.558502 2.528483 3.625122 3.677235 28 C 4.230430 4.694311 3.802956 4.775242 4.685099 29 C 4.586149 5.052025 4.343658 5.124935 5.128534 30 C 4.321006 4.372223 3.842949 4.418841 4.665471 31 C 3.655424 3.097731 2.557472 3.116070 3.629384 32 H 3.125904 4.441712 5.175323 6.581234 7.545342 33 H 1.081481 2.862287 3.513003 4.834702 5.835936 34 H 4.223917 2.612088 1.920584 2.522153 3.114255 35 H 4.919229 2.756665 2.168324 1.093916 2.157348 36 H 8.097843 5.711301 5.859945 4.948268 5.682568 37 H 8.542386 6.505869 6.796928 6.307234 7.053612 38 H 9.975373 8.282072 8.528430 8.268633 8.867449 39 H 8.417988 7.206059 6.898650 7.057356 7.205232 40 H 6.667649 5.066220 4.582403 4.590079 4.777596 41 H 3.818291 3.793174 2.718141 3.868158 3.825946 42 H 5.414379 6.097605 5.427258 6.178152 6.098715 43 H 5.003332 5.053351 4.690704 5.090426 5.379608 44 H 2.758514 1.091994 2.186487 2.829838 4.238542 45 H 3.312846 1.091701 2.178373 2.733864 4.167923 46 H 5.954609 4.192832 2.757996 2.160458 1.092081 47 H 6.793668 4.714362 3.506139 2.173499 1.093153 48 H 5.798406 4.234396 2.812167 2.169780 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431639 0.000000 18 C 2.227055 1.371081 0.000000 19 C 7.731662 6.613790 5.697818 0.000000 20 C 3.591256 2.536222 1.467987 4.229968 0.000000 21 C 4.719285 3.032401 2.501750 3.717443 1.401128 22 C 5.972960 4.409441 3.771972 2.451850 2.422359 23 C 6.318614 5.208939 4.268131 1.429707 2.800265 24 C 5.530950 4.941776 3.759060 2.453564 2.421992 25 C 4.147861 3.760989 2.481828 3.719783 1.400701 26 C 3.852782 6.226937 5.739598 10.265953 6.742963 27 C 4.873209 7.233871 6.554296 10.517537 7.367869 28 C 6.129188 8.526825 7.908875 11.857076 8.750576 29 C 6.569986 8.971569 8.541860 12.893692 9.534165 30 C 5.856041 8.187048 7.939935 12.698303 9.067074 31 C 4.508434 6.820168 6.580753 11.450710 7.731566 32 H 6.688258 7.830412 6.908337 8.609388 6.949224 33 H 5.700645 7.607979 7.159629 11.135531 7.986663 34 H 2.483637 4.220010 3.197978 7.076926 3.786594 35 H 2.118819 4.259046 4.327699 9.790415 5.694018 36 H 3.491336 1.080409 2.211994 6.608758 2.937713 37 H 4.827848 2.745216 2.728060 4.583885 2.160431 38 H 6.864459 5.076620 4.648526 2.669482 3.407044 39 H 6.172416 5.881401 4.629469 2.673085 3.406300 40 H 3.761220 4.025933 2.677749 4.596302 2.148630 41 H 4.897172 7.141801 6.285990 9.762423 6.913247 42 H 7.636759 10.040783 9.621020 13.913914 10.607301 43 H 6.494985 8.736998 8.632595 13.583354 9.834370 44 H 3.382180 5.117760 4.973273 9.809878 6.076359 45 H 2.537510 3.880604 3.478230 8.047482 4.408090 46 H 2.758998 4.802975 4.191000 8.565688 5.084211 47 H 2.698299 4.505063 4.412662 9.441796 5.596006 48 H 3.433118 5.713403 5.405726 10.231602 6.524739 21 22 23 24 25 21 C 0.000000 22 C 1.384476 0.000000 23 C 2.410879 1.401180 0.000000 24 C 2.785732 2.423103 1.400176 0.000000 25 C 2.412440 2.786965 2.411584 1.385471 0.000000 26 C 8.012528 9.050622 9.006097 7.897935 6.690067 27 C 8.695106 9.599857 9.356654 8.136629 7.055137 28 C 10.078916 10.984714 10.719915 9.480668 8.423076 29 C 10.824557 11.830344 11.693763 10.510756 9.371654 30 C 10.292200 11.397747 11.423740 10.334916 9.107111 31 C 8.933680 10.062805 10.147845 9.108789 7.849017 32 H 7.726136 8.140155 7.832512 7.055885 6.582787 33 H 9.019209 9.958191 9.980432 9.054741 8.017095 34 H 5.113274 5.994094 5.829439 4.706116 3.525780 35 H 6.796981 8.064072 8.390514 7.529086 6.155378 36 H 2.933316 4.254312 5.276030 5.284380 4.286992 37 H 1.085477 2.134154 3.389813 3.870911 3.400428 38 H 2.148723 1.084827 2.155050 3.404417 3.871739 39 H 3.870560 3.404786 2.154418 1.084848 2.148797 40 H 3.393090 3.871268 3.396395 2.145419 1.084337 41 H 8.258527 9.048206 8.672648 7.400147 6.420587 42 H 11.903557 12.898345 12.733874 11.531456 10.414293 43 H 11.011478 12.169487 12.280165 11.238787 9.978389 44 H 7.040062 8.188810 8.494866 7.714943 6.486505 45 H 5.352047 6.446359 6.739448 6.015541 4.828486 46 H 6.441418 7.424704 7.300530 6.139786 4.911898 47 H 6.796916 7.949362 8.099159 7.127931 5.817799 48 H 7.831979 8.930538 8.926263 7.808812 6.529305 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386399 0.000000 29 C 2.822840 2.428165 1.386444 0.000000 30 C 2.442101 2.787218 2.384884 1.390765 0.000000 31 C 1.395186 2.381248 2.725471 2.394190 1.384443 32 H 5.611069 5.560004 6.390667 7.185771 7.225793 33 H 3.025260 3.438626 3.827101 3.878818 3.505780 34 H 3.193701 3.607656 4.993534 5.873722 5.631524 35 H 2.748961 4.031421 4.988143 5.038037 4.081646 36 H 7.280689 8.309341 9.596960 10.010487 9.180891 37 H 8.314666 9.137232 10.505759 11.136134 10.479554 38 H 10.029578 10.623148 12.008780 12.824185 12.345911 39 H 8.122001 8.176027 9.468205 10.592613 10.558630 40 H 5.868782 6.119461 7.467536 8.466479 8.293370 41 H 2.144724 1.082703 2.149705 3.405261 3.869819 42 H 3.906593 3.402539 2.144770 1.084041 2.166080 43 H 3.408500 3.871007 3.383731 2.166644 1.084404 44 H 2.715411 3.948845 4.877238 4.928766 4.004606 45 H 3.453055 4.474054 5.692997 6.109590 5.408020 46 H 3.322085 3.669843 4.770941 5.479928 5.253935 47 H 4.008731 4.737690 5.665643 5.992416 5.434314 48 H 2.662379 3.192009 3.949675 4.272285 3.887229 31 32 33 34 35 31 C 0.000000 32 H 6.490661 0.000000 33 H 3.052263 4.158302 0.000000 34 H 4.430679 4.821986 4.807906 0.000000 35 H 2.807492 7.106665 4.793439 3.518991 0.000000 36 H 7.816900 8.632089 8.544223 5.258465 5.204836 37 H 9.099951 8.214846 9.227413 5.649108 6.811988 38 H 10.996670 8.903795 10.812486 7.019689 8.936515 39 H 9.408195 7.081734 9.301597 4.984851 8.066386 40 H 7.092100 6.215823 7.406205 2.731793 5.606629 41 H 3.368338 5.172561 3.972823 3.164548 4.516549 42 H 3.389504 7.965539 4.643284 6.927073 6.047123 43 H 2.133471 8.032226 4.069664 6.551251 4.550161 44 H 2.775250 5.156345 2.734727 3.611910 2.594814 45 H 4.087995 4.572695 3.812908 2.518225 3.038829 46 H 4.258766 7.272593 6.121983 2.676413 3.059555 47 H 4.440080 8.506896 6.783077 3.933842 2.523685 48 H 3.086926 7.800476 5.644872 3.769988 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313865 0.000000 38 H 4.718845 2.461867 0.000000 39 H 6.299183 4.955683 4.297984 0.000000 40 H 4.754417 4.294936 4.956057 2.478391 0.000000 41 H 8.218156 8.812260 10.093307 7.336242 5.439762 42 H 11.075733 12.220074 13.896695 11.572668 9.489977 43 H 9.680701 11.114048 13.085470 11.516135 9.207787 44 H 6.010028 7.058263 8.999677 8.226357 6.039930 45 H 4.787244 5.462358 7.270417 6.586089 4.512585 46 H 5.816152 6.879850 8.452674 6.364872 4.026402 47 H 5.398928 6.987070 8.883152 7.543653 5.151789 48 H 6.713260 8.115240 9.923482 8.071649 5.684215 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953646 2.529245 0.000000 44 H 4.433342 5.925732 4.484083 0.000000 45 H 4.548278 7.165932 6.054943 1.776243 0.000000 46 H 3.505579 6.442768 6.090273 4.754885 4.373871 47 H 4.903973 6.914334 6.016728 4.936873 4.823193 48 H 3.546324 5.176047 4.590299 4.427863 4.729124 46 47 48 46 H 0.000000 47 H 1.778295 0.000000 48 H 1.773248 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340560 0.0735353 0.0657703 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5027822012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4653668150 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000070 -0.000084 0.000139 Rot= 1.000000 0.000004 -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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002257 -0.000002409 0.000005642 2 9 0.000002638 -0.000001791 0.000002272 3 9 -0.000000556 0.000000468 0.000000985 4 8 0.000005666 -0.000004501 0.000007320 5 7 0.000011721 -0.000014160 0.000006437 6 7 -0.000005459 0.000002314 -0.000006456 7 7 0.000000157 -0.000000394 0.000004725 8 7 0.000011332 0.000001093 -0.000005719 9 7 0.000004379 0.000000995 -0.000003131 10 6 -0.000004380 0.000005149 -0.000001567 11 6 -0.000001620 0.000002784 0.000000384 12 6 -0.000004166 0.000007375 -0.000001292 13 6 -0.000007141 -0.000004627 -0.000005208 14 6 0.000003903 -0.000003827 0.000004352 15 6 0.000002685 -0.000001702 -0.000002659 16 6 -0.000008899 0.000001949 -0.000001572 17 6 0.000000979 0.000003389 -0.000004456 18 6 -0.000009111 -0.000000708 0.000004143 19 6 -0.000007834 -0.000001627 0.000009971 20 6 0.000002449 -0.000001721 -0.000001237 21 6 0.000002143 -0.000001747 -0.000000023 22 6 -0.000000499 -0.000000083 0.000001740 23 6 0.000002564 0.000000917 -0.000006124 24 6 -0.000002845 0.000001500 -0.000000473 25 6 0.000001910 0.000001281 0.000000919 26 6 -0.000000134 0.000007487 -0.000001824 27 6 0.000001114 0.000000953 0.000000857 28 6 0.000001562 0.000001000 -0.000003106 29 6 -0.000002135 0.000000892 0.000001787 30 6 0.000002727 0.000000235 -0.000001561 31 6 -0.000002167 -0.000002196 -0.000001976 32 1 -0.000000710 0.000000590 0.000000219 33 1 -0.000000896 -0.000000766 0.000000071 34 1 0.000000725 -0.000000647 0.000001610 35 1 -0.000003305 0.000003062 -0.000002921 36 1 -0.000000495 -0.000001331 -0.000001453 37 1 -0.000000801 -0.000001435 -0.000000465 38 1 -0.000000069 -0.000000724 -0.000000351 39 1 0.000000217 0.000000519 0.000000275 40 1 -0.000000285 -0.000000581 0.000000118 41 1 0.000001372 0.000000546 0.000000050 42 1 0.000001861 0.000000931 -0.000000064 43 1 -0.000000455 0.000000474 0.000000018 44 1 -0.000001255 -0.000000410 -0.000002197 45 1 -0.000001687 -0.000001674 0.000001808 46 1 0.000000190 0.000000683 -0.000000468 47 1 0.000001274 0.000001865 -0.000000011 48 1 0.000001080 0.000000611 0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014160 RMS 0.000003515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011686 RMS 0.000002273 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.77D-08 DEPred=-2.42D-08 R= 7.31D-01 Trust test= 7.31D-01 RLast= 1.11D-03 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00216 0.00311 0.00357 0.00654 0.00841 Eigenvalues --- 0.01026 0.01119 0.01213 0.01408 0.01601 Eigenvalues --- 0.01802 0.01864 0.01908 0.02072 0.02082 Eigenvalues --- 0.02139 0.02147 0.02166 0.02176 0.02184 Eigenvalues --- 0.02186 0.02190 0.02213 0.02219 0.02225 Eigenvalues --- 0.02237 0.02250 0.02253 0.02269 0.02278 Eigenvalues --- 0.02365 0.02390 0.02454 0.02527 0.02632 Eigenvalues --- 0.03251 0.04460 0.04733 0.04858 0.05116 Eigenvalues --- 0.05473 0.05582 0.05624 0.05843 0.06152 Eigenvalues --- 0.07207 0.07722 0.08195 0.09675 0.12798 Eigenvalues --- 0.15336 0.15900 0.15992 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16008 Eigenvalues --- 0.16008 0.16022 0.16067 0.17098 0.17843 Eigenvalues --- 0.18997 0.19536 0.21263 0.22077 0.22403 Eigenvalues --- 0.22938 0.23112 0.23328 0.23459 0.23606 Eigenvalues --- 0.23785 0.24122 0.24459 0.24675 0.24849 Eigenvalues --- 0.25003 0.25067 0.25266 0.25365 0.25789 Eigenvalues --- 0.26424 0.28163 0.28460 0.29272 0.30810 Eigenvalues --- 0.30980 0.33432 0.33610 0.34426 0.34497 Eigenvalues --- 0.34566 0.34665 0.34792 0.35126 0.35335 Eigenvalues --- 0.35417 0.35421 0.35457 0.35491 0.35504 Eigenvalues --- 0.35763 0.35833 0.35873 0.35955 0.36412 Eigenvalues --- 0.38527 0.40944 0.41067 0.41750 0.42444 Eigenvalues --- 0.43150 0.43795 0.45500 0.45567 0.46656 Eigenvalues --- 0.46718 0.47057 0.47196 0.47608 0.47781 Eigenvalues --- 0.47845 0.48232 0.48388 0.50012 0.52171 Eigenvalues --- 0.53296 0.53970 0.54781 0.57595 0.58754 Eigenvalues --- 0.62022 0.64043 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.36306645D-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: 1.23075 -0.23075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011101 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 3.28328 0.00000 0.00000 0.00001 0.00001 3.28330 R2 3.24203 -0.00000 0.00000 -0.00000 -0.00000 3.24203 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52871 -0.00000 0.00000 -0.00000 -0.00000 2.52871 R5 2.64238 0.00001 0.00000 0.00002 0.00002 2.64240 R6 1.83999 0.00000 0.00000 0.00001 0.00001 1.84000 R7 2.54709 -0.00001 0.00000 -0.00001 -0.00001 2.54708 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00001 2.54723 R9 2.71968 -0.00000 0.00000 0.00000 0.00001 2.71969 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49544 R11 2.56542 -0.00000 0.00000 -0.00000 -0.00000 2.56542 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46127 0.00001 -0.00000 0.00000 -0.00000 2.46127 R14 2.60126 0.00001 0.00000 0.00001 0.00001 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95280 -0.00000 -0.00000 -0.00000 -0.00001 2.95279 R22 2.87473 0.00001 -0.00000 0.00001 0.00001 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06720 0.00001 -0.00000 0.00001 0.00001 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00001 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77409 0.00000 -0.00000 0.00000 0.00000 2.77410 R32 2.70175 0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R39 2.64595 0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00001 -0.00001 2.63651 R45 2.61991 0.00000 0.00000 0.00000 0.00001 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62817 -0.00000 0.00000 -0.00000 0.00000 2.62817 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000620 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-5.907730D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989637 7.932395 6.655066 2 9 0 -2.048430 10.786392 2.831866 3 9 0 2.369471 9.510016 -0.033390 4 8 0 1.063313 8.401965 4.432520 5 7 0 1.116160 11.122884 5.115115 6 7 0 2.081963 10.826890 6.007487 7 7 0 2.796723 12.409168 4.554904 8 7 0 -0.503979 7.371675 6.474162 9 7 0 3.790450 4.335615 11.992548 10 6 0 3.063885 11.625430 5.630704 11 6 0 1.562735 12.059080 4.254275 12 6 0 -0.124554 10.393560 5.118213 13 6 0 -0.076221 9.167938 4.167970 14 6 0 -1.366506 8.305777 4.350749 15 6 0 -1.345500 7.084318 3.427013 16 6 0 -1.491284 7.859231 5.778540 17 6 0 -2.204497 7.261757 8.025144 18 6 0 -0.879868 7.033748 7.754534 19 6 0 3.001811 4.798025 11.275799 20 6 0 0.115780 6.469287 8.673805 21 6 0 -0.119478 6.405205 10.053555 22 6 0 0.820958 5.856684 10.908819 23 6 0 2.028308 5.364772 10.395369 24 6 0 2.278011 5.434213 9.019390 25 6 0 1.328906 5.981579 8.171380 26 6 0 0.036607 9.654043 2.730901 27 6 0 1.163727 9.344273 1.971435 28 6 0 1.277872 9.821932 0.674932 29 6 0 0.301211 10.612518 0.088983 30 6 0 -0.827871 10.929825 0.836458 31 6 0 -0.939415 10.449684 2.130176 32 1 0 4.007864 11.647197 6.157675 33 1 0 0.960483 12.445344 3.443291 34 1 0 0.944338 8.018709 5.319660 35 1 0 -2.230631 8.930595 4.106717 36 1 0 -2.751867 7.052154 8.932743 37 1 0 -1.038709 6.806598 10.468473 38 1 0 0.634464 5.813217 11.976610 39 1 0 3.214864 5.056472 8.623772 40 1 0 1.516823 6.031799 7.104632 41 1 0 1.949446 8.739804 2.406762 42 1 0 0.429642 10.968667 -0.926796 43 1 0 -1.624508 11.544371 0.431940 44 1 0 -0.941869 11.060978 4.837138 45 1 0 -0.279945 10.058456 6.145527 46 1 0 -0.449689 6.490636 3.621188 47 1 0 -2.227482 6.459934 3.592028 48 1 0 -1.333233 7.398199 2.380185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862924 0.000000 3 F 8.714608 5.418181 0.000000 4 O 4.646140 4.234445 4.783114 0.000000 5 N 5.422936 3.916769 5.538884 2.805731 0.000000 6 N 5.875252 5.210216 6.189428 3.065686 1.347856 7 N 7.611449 5.392380 5.444270 4.367764 2.189214 8 N 2.554531 5.226082 7.428153 2.772401 4.306207 9 N 9.348535 12.634204 13.168781 9.007025 10.025863 10 C 7.164702 5.888399 6.085979 3.978524 2.076540 11 C 6.596774 4.084543 5.052982 3.695359 1.347938 12 C 4.077739 3.013801 5.791358 2.418193 1.439199 13 C 4.024948 2.879961 4.873383 1.398299 2.478037 14 C 2.843211 2.987554 5.884590 2.433097 3.831967 15 C 3.720585 3.814926 5.626670 2.923974 5.021899 16 C 1.737445 4.190653 7.170011 2.938077 4.229696 17 C 1.715609 6.278339 9.534979 4.988547 5.865435 18 C 2.543132 6.299248 8.794423 4.084575 5.260389 19 C 8.189805 11.518050 12.267864 7.973496 9.028485 20 C 3.982413 7.579542 9.494230 4.756213 5.943147 21 C 4.703175 8.664205 10.843486 6.081290 6.940568 22 C 6.076482 9.888002 11.639445 6.962732 7.834986 23 C 6.764786 10.159741 11.227576 6.761016 7.865682 24 C 6.291188 9.254693 9.928412 5.596643 6.996730 25 C 4.975410 7.937445 8.991713 4.461825 5.984900 26 C 5.246075 2.374824 3.619987 2.348900 3.001234 27 C 6.417183 3.624638 2.345339 2.637226 3.612262 28 C 7.585776 4.080053 1.338133 4.022662 4.629671 29 C 7.818324 3.615861 2.346953 4.932915 5.117286 30 C 6.893041 2.343499 3.604926 4.785218 4.703555 31 C 5.569093 1.354864 4.063585 3.674896 3.686251 32 H 7.938021 6.962807 6.751382 4.709360 3.118299 33 H 6.803357 3.489917 4.763267 4.163900 2.137319 34 H 4.155348 4.775547 5.736738 0.973684 3.115648 35 H 2.840173 2.258854 6.215879 3.351964 4.126015 36 H 2.453399 7.187493 10.614176 6.052239 6.790195 37 H 4.428951 8.670413 11.367203 6.587597 7.206402 38 H 6.778190 10.749732 12.685294 7.987417 8.689345 39 H 7.116360 9.699506 9.772165 5.778243 7.315503 40 H 4.911472 7.319407 7.986011 3.600493 5.480680 41 H 6.564644 4.511347 2.593066 2.236752 3.702514 42 H 8.854098 4.505730 2.586267 5.975932 6.082745 43 H 7.323746 2.552232 4.506329 5.753585 5.442522 44 H 4.157673 2.306727 6.090362 3.354820 2.077639 45 H 3.481695 3.825934 6.745310 2.735452 2.035648 46 H 4.211226 4.651077 5.515456 2.569166 5.112868 47 H 3.482991 4.396378 6.601412 3.912447 5.936567 48 H 4.615588 3.492188 4.898483 3.311051 5.229976 6 7 8 9 10 6 N 0.000000 7 N 2.263733 0.000000 8 N 4.340897 6.320959 0.000000 9 N 8.993138 11.022173 7.623147 0.000000 10 C 1.320531 1.357559 5.615648 9.702698 0.000000 11 C 2.204913 1.317447 5.583097 11.157754 2.082321 12 C 2.418119 3.593585 3.333819 9.964057 3.456341 13 C 3.285377 4.348460 2.954328 9.976297 4.247249 14 C 4.581782 5.849101 2.474950 10.037602 5.682143 15 C 5.693259 6.839897 3.174248 10.358655 6.702286 16 C 4.650539 6.370732 1.302448 8.884057 5.912332 17 C 5.929152 7.971863 2.304211 7.761571 7.247815 18 C 5.119818 7.256039 1.376532 6.859486 6.414623 19 C 8.059060 10.155885 6.478423 1.161681 8.859143 20 C 5.473922 7.709409 2.456998 5.391642 6.673649 21 C 6.385006 8.647946 3.727461 4.830158 7.546268 22 C 7.093387 9.338680 4.869994 3.507990 8.134350 23 C 7.006506 9.182866 5.080946 2.591387 7.935382 24 C 6.179883 8.297632 4.239270 3.511988 7.101546 25 C 5.359717 7.519793 2.858738 4.834224 6.427926 26 C 4.036715 4.305339 4.417402 11.320561 4.632455 27 C 4.396706 4.328345 5.191043 11.506912 4.712167 28 C 5.485677 4.904578 6.542921 12.825800 5.567955 29 C 6.184312 5.422175 7.205685 13.902127 6.274474 30 C 5.934414 5.399350 6.674506 13.757573 6.214051 31 C 4.929964 4.865964 5.341719 12.530756 5.446327 32 H 2.098704 2.148567 6.223904 9.356935 1.081328 33 H 3.232988 2.146804 6.088755 12.118837 3.143459 34 H 3.106956 4.826212 1.961924 8.135905 4.194957 35 H 5.080091 6.129896 3.319089 10.934056 6.133234 36 H 6.794973 8.868480 3.346598 7.716469 8.101931 37 H 6.767698 9.003868 4.069370 5.634655 7.965955 38 H 7.928594 10.161873 5.831105 3.484797 8.941724 39 H 6.436314 8.413839 4.879630 3.492790 7.220282 40 H 4.951365 6.986423 2.505275 5.651383 5.987869 41 H 4.163978 4.335507 4.943158 10.708570 4.467953 42 H 7.129835 6.142243 8.281556 14.906437 7.097280 43 H 6.733456 6.106881 7.428016 14.660682 7.001053 44 H 3.250857 3.984262 4.059870 10.900698 4.122428 45 H 2.487600 4.185907 2.716060 9.138199 3.728492 46 H 5.559387 6.814693 2.986409 9.628217 6.538307 47 H 6.593638 7.846219 3.479717 10.549738 7.670535 48 H 6.047876 6.848048 4.177201 11.314993 6.911585 11 12 13 14 15 11 C 0.000000 12 C 2.523349 0.000000 13 C 3.324505 1.551595 0.000000 14 C 4.762042 2.547604 1.562551 0.000000 15 C 5.821551 3.911771 2.549816 1.531566 0.000000 16 C 5.411945 2.954117 2.511782 1.501186 2.480207 17 C 7.171178 4.752325 4.800090 3.910675 4.681044 18 C 6.593336 4.336937 4.250183 3.666146 4.352794 19 C 10.202728 8.888197 8.893348 8.907459 9.259033 20 C 7.271293 5.300935 5.255676 4.925310 5.481098 21 C 8.272109 6.345440 6.501897 6.139157 6.773137 22 C 9.127042 7.416762 7.563621 7.334258 7.885306 23 C 9.096349 7.600783 7.594314 7.530718 7.930789 24 C 8.191874 6.751786 6.558916 6.582141 6.864937 25 C 7.234252 5.558772 5.306086 5.221528 5.556753 26 C 3.230162 2.504420 1.521249 2.531888 2.999713 27 C 3.569418 3.558494 2.528504 3.625147 3.677271 28 C 4.230565 4.694285 3.802972 4.775259 4.685143 29 C 4.586245 5.051967 4.343662 5.124937 5.128576 30 C 4.321075 4.372146 3.842941 4.418823 4.665494 31 C 3.655504 3.097663 2.557457 3.116038 3.629378 32 H 3.125898 4.441730 5.175462 6.581332 7.545522 33 H 1.081481 2.862252 3.513020 4.834706 5.835960 34 H 4.223986 2.612093 1.920588 2.522141 3.114251 35 H 4.919229 2.756619 2.168309 1.093920 2.157358 36 H 8.097725 5.711253 5.859921 4.948279 5.682602 37 H 8.542385 6.505940 6.796958 6.307260 7.053610 38 H 9.975317 8.282105 8.528428 8.268645 8.867445 39 H 8.417753 7.205912 6.898519 7.057313 7.205234 40 H 6.667441 5.066058 4.582264 4.590037 4.777612 41 H 3.818435 3.793198 2.718176 3.868205 3.825993 42 H 5.414463 6.097542 5.427262 6.178156 6.098766 43 H 5.003368 5.053255 4.690688 5.090396 5.379627 44 H 2.758438 1.091994 2.186488 2.829845 4.238537 45 H 3.312823 1.091702 2.178361 2.733812 4.167880 46 H 5.954680 4.192805 2.757969 2.160451 1.092081 47 H 6.793729 4.714336 3.506125 2.173493 1.093150 48 H 5.798505 4.234371 2.812158 2.169776 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431640 0.000000 18 C 2.227061 1.371079 0.000000 19 C 7.731671 6.613802 5.697824 0.000000 20 C 3.591261 2.536229 1.467989 4.229972 0.000000 21 C 4.719300 3.032398 2.501751 3.717439 1.401129 22 C 5.972974 4.409444 3.771976 2.451846 2.422363 23 C 6.318621 5.208950 4.268136 1.429708 2.800268 24 C 5.530949 4.941793 3.759065 2.453570 2.421992 25 C 4.147858 3.761007 2.481835 3.719789 1.400702 26 C 3.852779 6.226924 5.739578 10.265896 6.742926 27 C 4.873241 7.233892 6.554314 10.517514 7.367869 28 C 6.129212 8.526840 7.908893 11.857065 8.750581 29 C 6.569983 8.971555 8.541850 12.893658 9.534144 30 C 5.856009 8.187003 7.939892 12.698239 9.067022 31 C 4.508389 6.820114 6.580697 11.450630 7.731499 32 H 6.688278 7.830258 6.908241 8.609210 6.949099 33 H 5.700613 7.607894 7.159545 11.135380 7.986555 34 H 2.483597 4.219926 3.197887 7.076835 3.786489 35 H 2.118832 4.259081 4.327720 9.790420 5.694030 36 H 3.491337 1.080409 2.211989 6.608768 2.937718 37 H 4.827870 2.745194 2.728057 4.583879 2.160430 38 H 6.864477 5.076618 4.648530 2.669473 3.407049 39 H 6.172409 5.881421 4.629474 2.673094 3.406298 40 H 3.761214 4.025961 2.677761 4.596305 2.148632 41 H 4.897236 7.141854 6.286041 9.762424 6.913278 42 H 7.636759 10.040772 9.621013 13.913885 10.607284 43 H 6.494933 8.736928 8.632531 13.583273 9.834299 44 H 3.382200 5.117781 4.973290 9.809869 6.076368 45 H 2.537442 3.880513 3.478171 8.047469 4.408052 46 H 2.759011 4.803000 4.191011 8.565679 5.084206 47 H 2.698306 4.505104 4.412684 9.441810 5.596019 48 H 3.433125 5.713430 5.405737 10.231591 6.524735 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410876 1.401178 0.000000 24 C 2.785727 2.423102 1.400176 0.000000 25 C 2.412438 2.786966 2.411586 1.385471 0.000000 26 C 8.012526 9.050607 9.006042 7.897844 6.689980 27 C 8.695136 9.599874 9.356634 8.136575 7.055091 28 C 10.078948 10.984735 10.719904 9.480629 8.423043 29 C 10.824562 11.830339 11.693729 10.510696 9.371599 30 C 10.292176 11.397712 11.423675 10.334825 9.107025 31 C 8.933647 10.062760 10.147765 9.108680 7.848910 32 H 7.726015 8.140011 7.832340 7.055705 6.582632 33 H 9.019157 9.958113 9.980288 9.054541 8.016908 34 H 5.113204 5.994019 5.829339 4.705985 3.525634 35 H 6.797018 8.064101 8.390519 7.529070 6.155362 36 H 2.933298 4.254305 5.276041 5.284402 4.287017 37 H 1.085477 2.134152 3.389809 3.870906 3.400426 38 H 2.148725 1.084827 2.155047 3.404415 3.871741 39 H 3.870554 3.404784 2.154418 1.084848 2.148795 40 H 3.393090 3.871269 3.396394 2.145416 1.084336 41 H 8.258586 9.048251 8.672653 7.400117 6.420568 42 H 11.903564 12.898344 12.733845 11.531403 10.414246 43 H 11.011432 12.169433 12.280083 11.238682 9.978289 44 H 7.040139 8.188867 8.494860 7.714877 6.486438 45 H 5.352073 6.446381 6.739427 6.015467 4.828396 46 H 6.441404 7.424689 7.300519 6.139785 4.911902 47 H 6.796912 7.949360 8.099172 7.127961 5.817833 48 H 7.831976 8.930532 8.926252 7.808800 6.529298 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407475 1.386402 0.000000 29 C 2.822838 2.428169 1.386445 0.000000 30 C 2.442101 2.787223 2.384884 1.390766 0.000000 31 C 1.395182 2.381247 2.725467 2.394187 1.384443 32 H 5.611268 5.560322 6.391004 7.186018 7.225947 33 H 3.025296 3.438650 3.827120 3.878824 3.505794 34 H 3.193739 3.607750 4.993632 5.873793 5.631556 35 H 2.748929 4.031404 4.988108 5.037982 4.081574 36 H 7.280677 8.309361 9.596974 10.010472 9.180845 37 H 8.314702 9.137295 10.505819 11.136167 10.479559 38 H 10.029582 10.623182 12.008818 12.824197 12.345894 39 H 8.121879 8.175940 9.468137 10.592528 10.558516 40 H 5.868664 6.119385 7.467480 8.466406 8.293266 41 H 2.144727 1.082703 2.149709 3.405265 3.869824 42 H 3.906592 3.402541 2.144768 1.084041 2.166083 43 H 3.408499 3.871012 3.383734 2.166648 1.084404 44 H 2.715348 3.948780 4.877135 4.928624 4.004452 45 H 3.453031 4.474068 5.692991 6.109537 5.407931 46 H 3.322083 3.669882 4.770998 5.479984 5.253964 47 H 4.008736 4.737724 5.665685 5.992458 5.434335 48 H 2.662385 3.192035 3.949714 4.272336 3.887270 31 32 33 34 35 31 C 0.000000 32 H 6.490790 0.000000 33 H 3.052301 4.158299 0.000000 34 H 4.430686 4.822177 4.807923 0.000000 35 H 2.807416 7.106699 4.793412 3.518976 0.000000 36 H 7.816848 8.631882 8.544128 5.258376 5.204878 37 H 9.099953 8.214760 9.227427 5.649067 6.812047 38 H 10.996645 8.903660 10.812443 7.019629 8.936556 39 H 9.408059 7.081536 9.301347 4.984706 8.066352 40 H 7.091970 6.215683 7.405977 2.731607 5.606597 41 H 3.368339 5.172946 3.972841 3.164680 4.516557 42 H 3.389504 7.965790 4.643279 6.927149 6.047069 43 H 2.133471 8.032325 4.069665 6.551265 4.550077 44 H 2.775127 5.156290 2.734634 3.611925 2.594793 45 H 4.087909 4.572696 3.812869 2.518232 3.038748 46 H 4.258757 7.272803 6.121991 2.676402 3.059558 47 H 4.440072 8.507043 6.783095 3.933819 2.523704 48 H 3.086934 7.800688 5.644910 3.769997 2.476787 36 37 38 39 40 36 H 0.000000 37 H 2.313801 0.000000 38 H 4.718827 2.461868 0.000000 39 H 6.299213 4.955678 4.297982 0.000000 40 H 4.754453 4.294937 4.956057 2.478385 0.000000 41 H 8.218208 8.812352 10.093369 7.336174 5.439710 42 H 11.075720 12.220108 13.896709 11.572592 9.489915 43 H 9.680631 11.114030 13.085431 11.516010 9.207673 44 H 6.010053 7.058403 8.999771 8.226245 6.039812 45 H 4.787152 5.462433 7.270470 6.585988 4.512453 46 H 5.816180 6.879832 8.452655 6.364874 4.026424 47 H 5.398976 6.987049 8.883141 7.543692 5.151845 48 H 6.713292 8.115241 9.923476 8.071633 5.684212 41 42 43 44 45 41 H 0.000000 42 H 4.288385 0.000000 43 H 4.953652 2.529255 0.000000 44 H 4.433314 5.925581 4.483909 0.000000 45 H 4.548339 7.165874 6.054822 1.776252 0.000000 46 H 3.505629 6.442836 6.090299 4.754871 4.373836 47 H 4.904018 6.914387 6.016746 4.936872 4.823133 48 H 3.546350 5.176108 4.590343 4.427837 4.729079 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773248 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340502 0.0735365 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5044939510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4670786386 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000082 -0.000013 0.000035 Rot= 1.000000 0.000001 -0.000002 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004383 -0.000002955 0.000002777 2 9 -0.000000036 -0.000000249 -0.000002394 3 9 -0.000000248 0.000000728 0.000001032 4 8 -0.000001285 -0.000001452 -0.000002947 5 7 0.000002807 -0.000007220 0.000009504 6 7 -0.000004920 0.000002803 -0.000005760 7 7 -0.000001697 -0.000002035 0.000004247 8 7 0.000008548 -0.000003454 -0.000000100 9 7 -0.000006615 -0.000007067 0.000002725 10 6 -0.000000379 0.000003174 -0.000000887 11 6 0.000000183 0.000001425 -0.000003383 12 6 0.000001219 0.000005037 0.000000117 13 6 -0.000002920 -0.000001632 -0.000002238 14 6 0.000002540 -0.000002471 0.000002691 15 6 0.000003220 -0.000000404 0.000000195 16 6 -0.000008555 0.000002563 -0.000001287 17 6 0.000000241 0.000002261 -0.000003607 18 6 -0.000005199 0.000000665 -0.000000172 19 6 0.000013403 0.000014228 -0.000004625 20 6 0.000001425 -0.000001229 -0.000000029 21 6 0.000001092 -0.000000401 0.000000050 22 6 -0.000001764 -0.000000577 -0.000000964 23 6 -0.000006878 -0.000006018 0.000002539 24 6 -0.000000929 -0.000000622 -0.000000148 25 6 0.000001219 0.000001556 0.000001825 26 6 0.000003886 0.000001640 0.000002693 27 6 0.000000533 0.000000088 0.000000887 28 6 0.000002276 0.000000604 -0.000001023 29 6 -0.000002014 -0.000000019 0.000001443 30 6 0.000001118 0.000000083 -0.000000614 31 6 -0.000001269 0.000000774 -0.000001873 32 1 -0.000000706 0.000000731 0.000000755 33 1 -0.000001081 0.000000887 0.000000986 34 1 0.000000639 0.000000554 -0.000000231 35 1 -0.000002074 -0.000000983 -0.000001013 36 1 -0.000001187 -0.000000909 -0.000001491 37 1 -0.000000712 -0.000000888 -0.000000108 38 1 -0.000000753 -0.000000654 -0.000000405 39 1 0.000000239 0.000000117 0.000000432 40 1 0.000000110 0.000000027 -0.000000161 41 1 0.000001183 0.000000087 0.000000691 42 1 0.000001337 0.000000937 0.000000080 43 1 0.000000028 0.000000318 -0.000000265 44 1 -0.000000421 -0.000001275 0.000000148 45 1 -0.000000866 0.000000841 0.000001466 46 1 -0.000000070 -0.000000156 -0.000000679 47 1 0.000000313 0.000000112 -0.000000836 48 1 0.000000638 0.000000429 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014228 RMS 0.000003000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015996 RMS 0.000001805 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.10D-09 DEPred=-5.91D-09 R= 3.56D-01 Trust test= 3.56D-01 RLast= 8.17D-04 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00221 0.00303 0.00355 0.00595 0.00727 Eigenvalues --- 0.01027 0.01099 0.01235 0.01393 0.01608 Eigenvalues --- 0.01804 0.01889 0.02066 0.02078 0.02139 Eigenvalues --- 0.02146 0.02161 0.02170 0.02183 0.02184 Eigenvalues --- 0.02187 0.02211 0.02218 0.02224 0.02237 Eigenvalues --- 0.02248 0.02253 0.02269 0.02270 0.02363 Eigenvalues --- 0.02385 0.02452 0.02524 0.02617 0.03129 Eigenvalues --- 0.04006 0.04502 0.04777 0.05120 0.05174 Eigenvalues --- 0.05478 0.05601 0.05629 0.05894 0.06579 Eigenvalues --- 0.07385 0.07720 0.08224 0.09711 0.12901 Eigenvalues --- 0.15392 0.15886 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16014 0.16039 0.16066 0.17072 0.17894 Eigenvalues --- 0.19002 0.19591 0.21260 0.22055 0.22397 Eigenvalues --- 0.22901 0.23079 0.23331 0.23514 0.23609 Eigenvalues --- 0.23734 0.24033 0.24505 0.24699 0.24865 Eigenvalues --- 0.25003 0.25060 0.25320 0.25654 0.25820 Eigenvalues --- 0.26430 0.28303 0.29208 0.29815 0.30848 Eigenvalues --- 0.31003 0.33361 0.33857 0.34426 0.34493 Eigenvalues --- 0.34570 0.34674 0.34810 0.35131 0.35336 Eigenvalues --- 0.35417 0.35421 0.35457 0.35492 0.35503 Eigenvalues --- 0.35770 0.35833 0.35876 0.35955 0.36260 Eigenvalues --- 0.38458 0.41026 0.41056 0.41747 0.42453 Eigenvalues --- 0.43135 0.43899 0.45501 0.45559 0.46522 Eigenvalues --- 0.46715 0.47069 0.47202 0.47498 0.47809 Eigenvalues --- 0.47885 0.48199 0.48318 0.50225 0.52213 Eigenvalues --- 0.53348 0.53983 0.54567 0.57597 0.58831 Eigenvalues --- 0.62016 0.64481 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.35750022D-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: 1.04791 -0.04791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006072 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 3.28330 -0.00000 0.00000 -0.00000 -0.00000 3.28329 R2 3.24203 -0.00000 -0.00000 -0.00001 -0.00001 3.24202 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.84000 -0.00000 0.00000 0.00000 0.00000 1.84000 R7 2.54708 -0.00001 -0.00000 -0.00001 -0.00001 2.54707 R8 2.54723 0.00000 -0.00000 0.00000 -0.00000 2.54723 R9 2.71969 -0.00000 0.00000 -0.00000 -0.00000 2.71969 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49544 R11 2.56542 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46127 0.00001 -0.00000 0.00000 0.00000 2.46127 R14 2.60127 0.00000 0.00000 0.00001 0.00001 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93209 0.00000 -0.00000 0.00000 0.00000 2.93209 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00001 0.00001 2.87475 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89424 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00000 -0.00014 D98 -3.13562 -0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00406 0.00000 0.00000 0.00001 0.00001 0.00407 D101 -3.10975 -0.00000 0.00000 0.00001 0.00001 -3.10975 D102 0.01953 -0.00000 0.00000 0.00001 0.00001 0.01953 D103 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 -0.00000 0.00000 0.00000 3.12784 D105 -0.02518 -0.00000 0.00000 0.00000 0.00000 -0.02518 D106 3.10744 -0.00000 -0.00000 -0.00002 -0.00002 3.10743 D107 -3.13269 -0.00000 0.00000 0.00000 0.00001 -3.13268 D108 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 D109 -3.14121 0.00000 0.00000 0.00001 0.00001 -3.14120 D110 0.00206 -0.00000 0.00000 0.00001 0.00001 0.00206 D111 0.01284 0.00000 0.00000 0.00001 0.00001 0.01285 D112 -3.12708 0.00000 0.00000 0.00001 0.00001 -3.12707 D113 -3.14099 -0.00000 -0.00000 -0.00001 -0.00001 -3.14100 D114 -0.00157 -0.00000 -0.00000 -0.00001 -0.00001 -0.00159 D115 -0.00107 -0.00000 -0.00000 -0.00001 -0.00001 -0.00108 D116 3.13835 -0.00000 -0.00000 -0.00001 -0.00001 3.13833 D117 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.13983 0.00000 -0.00000 0.00001 0.00001 -3.13983 D120 0.00183 0.00000 -0.00000 0.00000 0.00000 0.00183 D121 3.13380 0.00000 -0.00000 -0.00000 -0.00001 3.13379 D122 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D123 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D124 -3.14064 0.00000 0.00000 0.00001 0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.894907D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989633 7.932458 6.655112 2 9 0 -2.048425 10.786376 2.831849 3 9 0 2.369492 9.510018 -0.033387 4 8 0 1.063294 8.401909 4.432508 5 7 0 1.116182 11.122830 5.115082 6 7 0 2.081984 10.826877 6.007461 7 7 0 2.796685 12.409209 4.554906 8 7 0 -0.503991 7.371674 6.474162 9 7 0 3.790289 4.335446 11.992625 10 6 0 3.063871 11.625469 5.630696 11 6 0 1.562715 12.059066 4.254264 12 6 0 -0.124541 10.393524 5.118201 13 6 0 -0.076233 9.167899 4.167956 14 6 0 -1.366530 8.305760 4.350751 15 6 0 -1.345548 7.084298 3.427019 16 6 0 -1.491303 7.859234 5.778550 17 6 0 -2.204480 7.261825 8.025180 18 6 0 -0.879865 7.033774 7.754549 19 6 0 3.001867 4.798069 11.275775 20 6 0 0.115793 6.469306 8.673809 21 6 0 -0.119483 6.405147 10.053553 22 6 0 0.820962 5.856626 10.908807 23 6 0 2.028343 5.364795 10.395355 24 6 0 2.278060 5.434306 9.019382 25 6 0 1.328947 5.981671 8.171382 26 6 0 0.036606 9.654018 2.730887 27 6 0 1.163732 9.344255 1.971428 28 6 0 1.277891 9.821934 0.674931 29 6 0 0.301242 10.612538 0.088989 30 6 0 -0.827847 10.929838 0.836455 31 6 0 -0.939408 10.449670 2.130161 32 1 0 4.007847 11.647270 6.157672 33 1 0 0.960449 12.445310 3.443281 34 1 0 0.944312 8.018648 5.319648 35 1 0 -2.230646 8.930594 4.106716 36 1 0 -2.751841 7.052251 8.932791 37 1 0 -1.038742 6.806472 10.468476 38 1 0 0.634451 5.813101 11.976593 39 1 0 3.214936 5.056624 8.623762 40 1 0 1.516878 6.031940 7.104640 41 1 0 1.949447 8.739778 2.406753 42 1 0 0.429693 10.968711 -0.926781 43 1 0 -1.624473 11.544402 0.431942 44 1 0 -0.941852 11.060950 4.837137 45 1 0 -0.279919 10.058422 6.145518 46 1 0 -0.449754 6.490595 3.621200 47 1 0 -2.227549 6.459942 3.592029 48 1 0 -1.333265 7.398182 2.380193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862927 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646135 4.234452 4.783124 0.000000 5 N 5.422903 3.916771 5.538834 2.805729 0.000000 6 N 5.875237 5.210224 6.189396 3.065725 1.347851 7 N 7.611415 5.392365 5.444285 4.367845 2.189214 8 N 2.554532 5.226080 7.428163 2.772385 4.306185 9 N 9.348523 12.634275 13.168896 9.007108 10.025968 10 C 7.164683 5.888396 6.085979 3.978606 2.076535 11 C 6.596729 4.084525 5.052968 3.695401 1.347938 12 C 4.077707 3.013813 5.791342 2.418193 1.439198 13 C 4.024942 2.879963 4.873387 1.398303 2.478035 14 C 2.843219 2.987557 5.884621 2.433100 3.831964 15 C 3.720615 3.814923 5.626726 2.923975 5.021894 16 C 1.737445 4.190655 7.170038 2.938077 4.229685 17 C 1.715604 6.278336 9.534993 4.988530 5.865392 18 C 2.543131 6.299249 8.794433 4.084559 5.260358 19 C 8.189810 11.518037 12.267825 7.973459 9.028430 20 C 3.982414 7.579541 9.494227 4.756191 5.943114 21 C 4.703173 8.664237 10.843504 6.081297 6.940598 22 C 6.076481 9.888026 11.639451 6.962732 7.835005 23 C 6.764790 10.159734 11.227552 6.760985 7.865639 24 C 6.291194 9.254658 9.928364 5.596583 6.996630 25 C 4.975417 7.937408 8.991674 4.461760 5.984794 26 C 5.246087 2.374822 3.619987 2.348910 3.001214 27 C 6.417204 3.624637 2.345339 2.637237 3.612223 28 C 7.585805 4.080051 1.338133 4.022673 4.629624 29 C 7.818354 3.615859 2.346952 4.932927 5.117240 30 C 6.893067 2.343499 3.604925 4.785231 4.703525 31 C 5.569107 1.354863 4.063583 3.674907 3.686238 32 H 7.938010 6.962806 6.751390 4.709453 3.118294 33 H 6.803296 3.489877 4.763251 4.163921 2.137317 34 H 4.155336 4.775556 5.736750 0.973685 3.115660 35 H 2.840187 2.258853 6.215903 3.351968 4.126010 36 H 2.453392 7.187488 10.614190 6.052221 6.790148 37 H 4.428946 8.670477 11.367249 6.587631 7.206488 38 H 6.778187 10.749774 12.685314 7.987431 8.689397 39 H 7.116367 9.699448 9.772089 5.778158 7.315358 40 H 4.911485 7.319344 7.985950 3.600386 5.480516 41 H 6.564665 4.511347 2.593066 2.236763 3.702475 42 H 8.854136 4.505731 2.586263 5.975943 6.082691 43 H 7.323773 2.552233 4.506329 5.753597 5.442492 44 H 4.157632 2.306746 6.090353 3.354822 2.077640 45 H 3.481660 3.825956 6.745294 2.735445 2.035648 46 H 4.211244 4.651082 5.515530 2.569175 5.112871 47 H 3.483038 4.396361 6.601469 3.912454 5.936561 48 H 4.615619 3.492177 4.898533 3.311036 5.229954 6 7 8 9 10 6 N 0.000000 7 N 2.263733 0.000000 8 N 4.340910 6.320978 0.000000 9 N 8.993285 11.022366 7.623186 0.000000 10 C 1.320532 1.357557 5.615679 9.702900 0.000000 11 C 2.204910 1.317447 5.583087 11.157895 2.082316 12 C 2.418125 3.593584 3.333795 9.964131 3.456344 13 C 3.285405 4.348503 2.954317 9.976375 4.247295 14 C 4.581808 5.849131 2.474947 10.037650 5.682182 15 C 5.693290 6.839949 3.174253 10.358698 6.702344 16 C 4.650558 6.370747 1.302450 8.884089 5.912361 17 C 5.929128 7.971826 2.304211 7.761545 7.247791 18 C 5.119814 7.256034 1.376535 6.859490 6.414630 19 C 8.059023 10.155867 6.478424 1.161681 8.859129 20 C 5.473915 7.709409 2.457000 5.391643 6.673659 21 C 6.385062 8.648000 3.727474 4.830112 7.546335 22 C 7.093431 9.338730 4.870005 3.507928 8.134411 23 C 7.006485 9.182862 5.080948 2.591387 7.935385 24 C 6.179801 8.297577 4.239263 3.512051 7.101492 25 C 5.359630 7.519734 2.858728 4.834269 6.427869 26 C 4.036719 4.305364 4.417402 11.320651 4.632478 27 C 4.396693 4.328375 5.191049 11.507013 4.712187 28 C 5.485649 4.904583 6.542931 12.825906 5.567950 29 C 6.184278 5.422147 7.205695 13.902227 6.274446 30 C 5.934392 5.399319 6.674515 13.757664 6.214026 31 C 4.929964 4.865961 5.341722 12.530841 5.446329 32 H 2.098704 2.148563 6.223951 9.357178 1.081327 33 H 3.232984 2.146806 6.088728 12.118959 3.143455 34 H 3.107013 4.826297 1.961902 8.135981 4.195050 35 H 5.080107 6.129901 3.319091 10.934103 6.133252 36 H 6.794941 8.868428 3.346598 7.716416 8.101893 37 H 6.767809 9.003970 4.069393 5.634584 7.966071 38 H 7.928672 10.161955 5.831119 3.484686 8.941819 39 H 6.436182 8.413741 4.879617 3.492902 7.220180 40 H 4.951218 6.986315 2.505255 5.651450 5.987760 41 H 4.163970 4.335562 4.943165 10.708678 4.467994 42 H 7.129789 6.142196 8.281569 14.906537 7.097234 43 H 6.733430 6.106829 7.428025 14.660767 7.001014 44 H 3.250851 3.984233 4.059843 10.900760 4.122407 45 H 2.487603 4.185897 2.716032 9.138255 3.728487 46 H 5.559431 6.814775 2.986408 9.628260 6.538392 47 H 6.593672 7.846263 3.479741 10.549781 7.670591 48 H 6.047888 6.848084 4.177198 11.315035 6.911624 11 12 13 14 15 11 C 0.000000 12 C 2.523342 0.000000 13 C 3.324522 1.551598 0.000000 14 C 4.762047 2.547601 1.562550 0.000000 15 C 5.821567 3.911768 2.549812 1.531565 0.000000 16 C 5.411938 2.954103 2.511781 1.501187 2.480215 17 C 7.171129 4.752285 4.800076 3.910676 4.681065 18 C 6.593311 4.336907 4.250173 3.666147 4.352808 19 C 10.202689 8.888153 8.893324 8.907455 9.259041 20 C 7.271271 5.300905 5.255663 4.925310 5.481108 21 C 8.272143 6.345461 6.501917 6.139170 6.773141 22 C 9.127069 7.416773 7.563634 7.334267 7.885309 23 C 9.096322 7.600748 7.594296 7.530715 7.930797 24 C 8.191795 6.751707 6.558868 6.582127 6.864950 25 C 7.234168 5.558686 5.306035 5.221514 5.556770 26 C 3.230162 2.504417 1.521253 2.531906 2.999734 27 C 3.569415 3.558482 2.528508 3.625173 3.677314 28 C 4.230544 4.694270 3.802977 4.775290 4.685196 29 C 4.586205 5.051954 4.343667 5.124969 5.128629 30 C 4.321037 4.372141 3.842948 4.418851 4.665535 31 C 3.655488 3.097668 2.557463 3.116056 3.629396 32 H 3.125893 4.441735 5.175516 6.581381 7.545596 33 H 1.081481 2.862235 3.513017 4.834688 5.835952 34 H 4.224031 2.612099 1.920595 2.522139 3.114244 35 H 4.919217 2.756618 2.168307 1.093922 2.157358 36 H 8.097667 5.711209 5.859906 4.948279 5.682624 37 H 8.542468 6.506008 6.797008 6.307287 7.053612 38 H 9.975376 8.282143 8.528456 8.268660 8.867444 39 H 8.417633 7.205801 6.898449 7.057290 7.205250 40 H 6.667307 5.065926 4.582178 4.590011 4.777640 41 H 3.818446 3.793185 2.718180 3.868230 3.826036 42 H 5.414410 6.097526 5.427267 6.178193 6.098829 43 H 5.003319 5.053251 4.690694 5.090423 5.379666 44 H 2.758412 1.091994 2.186490 2.829840 4.238533 45 H 3.312812 1.091703 2.178364 2.733813 4.167879 46 H 5.954718 4.192807 2.757974 2.160451 1.092080 47 H 6.793736 4.714330 3.506121 2.173490 1.093149 48 H 5.798507 4.234357 2.812139 2.169771 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431638 0.000000 18 C 2.227064 1.371078 0.000000 19 C 7.731675 6.613813 5.697829 0.000000 20 C 3.591265 2.536233 1.467991 4.229975 0.000000 21 C 4.719313 3.032393 2.501754 3.717439 1.401130 22 C 5.972984 4.409443 3.771979 2.451848 2.422365 23 C 6.318625 5.208958 4.268140 1.429709 2.800270 24 C 5.530947 4.941805 3.759068 2.453570 2.421992 25 C 4.147855 3.761021 2.481839 3.719789 1.400701 26 C 3.852792 6.226924 5.739580 10.265872 6.742921 27 C 4.873262 7.233898 6.554319 10.517482 7.367864 28 C 6.129237 8.526853 7.908902 11.857032 8.750579 29 C 6.570008 8.971569 8.541861 12.893628 9.534145 30 C 5.856030 8.187014 7.939902 12.698217 9.067024 31 C 4.508402 6.820118 6.580702 11.450612 7.731499 32 H 6.688319 7.830244 6.908262 8.609212 6.949125 33 H 5.700585 7.607831 7.159505 11.135334 7.986520 34 H 2.483591 4.219903 3.197865 7.076801 3.786463 35 H 2.118837 4.259089 4.327727 9.790422 5.694037 36 H 3.491334 1.080409 2.211988 6.608787 2.937724 37 H 4.827891 2.745176 2.728059 4.583878 2.160431 38 H 6.864491 5.076613 4.648532 2.669475 3.407050 39 H 6.172402 5.881436 4.629476 2.673093 3.406298 40 H 3.761206 4.025981 2.677766 4.596303 2.148632 41 H 4.897258 7.141861 6.286047 9.762388 6.913272 42 H 7.636788 10.040791 9.621027 13.913852 10.607286 43 H 6.494953 8.736941 8.632542 13.583253 9.834303 44 H 3.382180 5.117733 4.973256 9.809825 6.076336 45 H 2.537429 3.880466 3.478133 8.047420 4.408015 46 H 2.759013 4.803009 4.191016 8.565679 5.084206 47 H 2.698323 4.505150 4.412722 9.441853 5.596055 48 H 3.433129 5.713448 5.405745 10.231586 6.524737 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410874 1.401178 0.000000 24 C 2.785723 2.423101 1.400176 0.000000 25 C 2.412436 2.786966 2.411586 1.385470 0.000000 26 C 8.012550 9.050622 9.006026 7.897801 6.689937 27 C 8.695156 9.599885 9.356612 8.136528 7.055048 28 C 10.078969 10.984746 10.719883 9.480584 8.423004 29 C 10.824588 11.830354 11.693711 10.510653 9.371563 30 C 10.292206 11.397733 11.423663 10.334787 9.106990 31 C 8.933677 10.062782 10.147755 9.108641 7.848873 32 H 7.726098 8.140090 7.832361 7.055669 6.582594 33 H 9.019175 9.958127 9.980251 9.054456 8.016817 34 H 5.113209 5.994018 5.829310 4.705926 3.525565 35 H 6.797041 8.064120 8.390524 7.529060 6.155352 36 H 2.933285 4.254301 5.276055 5.284425 4.287041 37 H 1.085477 2.134150 3.389806 3.870903 3.400425 38 H 2.148725 1.084826 2.155047 3.404414 3.871740 39 H 3.870551 3.404783 2.154417 1.084848 2.148794 40 H 3.393089 3.871269 3.396393 2.145414 1.084336 41 H 8.258603 9.048258 8.672629 7.400068 6.420524 42 H 11.903589 12.898358 12.733825 11.531360 10.414211 43 H 11.011464 12.169455 12.280074 11.238646 9.978257 44 H 7.040155 8.188874 8.494823 7.714799 6.486354 45 H 5.352092 6.446390 6.739385 6.015380 4.828299 46 H 6.441393 7.424678 7.300518 6.139795 4.911918 47 H 6.796929 7.949380 8.099210 7.128016 5.817894 48 H 7.831976 8.930529 8.926248 7.808797 6.529300 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407475 1.386403 0.000000 29 C 2.822839 2.428170 1.386445 0.000000 30 C 2.442103 2.787225 2.384884 1.390765 0.000000 31 C 1.395184 2.381247 2.725465 2.394185 1.384443 32 H 5.611298 5.560351 6.391006 7.185994 7.225925 33 H 3.025278 3.438636 3.827092 3.878774 3.505738 34 H 3.193751 3.607763 4.993646 5.873807 5.631571 35 H 2.748941 4.031423 4.988132 5.038008 4.081596 36 H 7.280676 8.309367 9.596985 10.010485 9.180855 37 H 8.314756 9.137344 10.505870 11.136223 10.479621 38 H 10.029613 10.623206 12.008843 12.824226 12.345930 39 H 8.121810 8.175865 9.468064 10.592458 10.558451 40 H 5.868591 6.119314 7.467417 8.466346 8.293207 41 H 2.144728 1.082704 2.149710 3.405267 3.869827 42 H 3.906593 3.402541 2.144766 1.084042 2.166084 43 H 3.408502 3.871015 3.383734 2.166648 1.084405 44 H 2.715350 3.948774 4.877128 4.928618 4.004453 45 H 3.453033 4.474058 5.692980 6.109529 5.407933 46 H 3.322115 3.669940 4.771066 5.480049 5.254012 47 H 4.008751 4.737763 5.665735 5.992506 5.434365 48 H 2.662391 3.192066 3.949762 4.272390 3.887309 31 32 33 34 35 31 C 0.000000 32 H 6.490796 0.000000 33 H 3.052265 4.158295 0.000000 34 H 4.430699 4.822285 4.807947 0.000000 35 H 2.807428 7.106725 4.793377 3.518978 0.000000 36 H 7.816850 8.631852 8.544057 5.258353 5.204884 37 H 9.100014 8.214890 9.227493 5.649098 6.812086 38 H 10.996683 8.903773 10.812488 7.019642 8.936583 39 H 9.407996 7.081449 9.301225 4.984626 8.066332 40 H 7.091905 6.215593 7.405841 2.731490 5.606575 41 H 3.368340 5.172999 3.972842 3.164693 4.516576 42 H 3.389504 7.965746 4.643220 6.927162 6.047099 43 H 2.133472 8.032285 4.069598 6.551280 4.550099 44 H 2.775138 5.156269 2.734600 3.611929 2.594787 45 H 4.087921 4.572693 3.812851 2.518230 3.038757 46 H 4.258783 7.272908 6.122007 2.676395 3.059559 47 H 4.440078 8.507118 6.783074 3.933819 2.523695 48 H 3.086943 7.800742 5.644890 3.769978 2.476784 36 37 38 39 40 36 H 0.000000 37 H 2.313751 0.000000 38 H 4.718813 2.461864 0.000000 39 H 6.299243 4.955675 4.297981 0.000000 40 H 4.754486 4.294937 4.956057 2.478381 0.000000 41 H 8.218214 8.812396 10.093389 7.336095 5.439637 42 H 11.075738 12.220164 13.896737 11.572520 9.489858 43 H 9.680642 11.114094 13.085470 11.515949 9.207618 44 H 6.010000 7.058466 8.999804 8.226138 6.039690 45 H 4.787103 5.462504 7.270506 6.585871 4.512311 46 H 5.816190 6.879816 8.452638 6.364892 4.026457 47 H 5.399024 6.987050 8.883151 7.543758 5.151928 48 H 6.713313 8.115244 9.923472 8.071629 5.684218 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433308 5.925571 4.483910 0.000000 45 H 4.548325 7.165863 6.054826 1.776254 0.000000 46 H 3.505692 6.442910 6.090345 4.754872 4.373833 47 H 4.904063 6.914447 6.016775 4.936860 4.823135 48 H 3.546376 5.176174 4.590384 4.427827 4.729069 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340513 0.0735363 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5040785220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4666632198 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000075 -0.000008 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003777 -0.000002823 0.000000219 2 9 -0.000000753 -0.000000276 -0.000002135 3 9 0.000000284 0.000000914 0.000000867 4 8 -0.000002854 -0.000000494 -0.000004416 5 7 -0.000001131 -0.000002258 0.000007390 6 7 -0.000003190 0.000001730 -0.000003783 7 7 -0.000002593 -0.000001920 0.000003275 8 7 0.000004826 -0.000004677 0.000001397 9 7 0.000001846 0.000002101 -0.000000798 10 6 0.000002059 0.000001792 0.000000433 11 6 0.000000043 0.000001484 -0.000004098 12 6 0.000002618 0.000001986 0.000000020 13 6 -0.000000632 -0.000000657 0.000000413 14 6 0.000001569 -0.000000521 0.000000901 15 6 0.000002721 0.000000243 0.000001098 16 6 -0.000005275 0.000002923 -0.000000649 17 6 -0.000000424 0.000001276 -0.000001897 18 6 -0.000001731 0.000000956 -0.000001771 19 6 -0.000003969 -0.000003232 0.000002761 20 6 0.000000825 -0.000000389 -0.000000239 21 6 -0.000000072 -0.000001185 -0.000000625 22 6 -0.000000962 0.000000311 0.000000481 23 6 0.000002488 0.000001101 -0.000001899 24 6 -0.000000792 0.000000864 0.000000093 25 6 0.000000211 0.000000153 0.000000570 26 6 0.000002863 -0.000000584 0.000003484 27 6 0.000000431 0.000000042 0.000000461 28 6 0.000001806 0.000000337 0.000000018 29 6 -0.000000855 -0.000000130 0.000000713 30 6 0.000000489 0.000000046 -0.000000087 31 6 -0.000000153 0.000001117 -0.000000539 32 1 -0.000000729 0.000000734 0.000001115 33 1 -0.000000946 0.000001052 0.000000996 34 1 -0.000000178 0.000001719 -0.000001681 35 1 -0.000001194 -0.000001996 -0.000000439 36 1 -0.000001115 -0.000000730 -0.000001287 37 1 -0.000000551 -0.000000932 0.000000102 38 1 -0.000000635 -0.000000403 -0.000000073 39 1 0.000000304 0.000000376 0.000000352 40 1 0.000000023 0.000000165 -0.000000151 41 1 0.000000839 0.000000095 0.000000644 42 1 0.000000912 0.000000688 0.000000222 43 1 0.000000283 -0.000000033 -0.000000156 44 1 -0.000000409 -0.000000988 0.000000107 45 1 -0.000001005 0.000000926 0.000000762 46 1 0.000000152 -0.000000475 -0.000000655 47 1 0.000000164 -0.000000614 -0.000000987 48 1 0.000000614 0.000000188 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007390 RMS 0.000001731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006432 RMS 0.000001206 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.05D-09 DEPred=-3.89D-09 R= 7.84D-01 Trust test= 7.84D-01 RLast= 4.69D-04 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00255 0.00293 0.00346 0.00608 0.00697 Eigenvalues --- 0.01023 0.01082 0.01270 0.01400 0.01605 Eigenvalues --- 0.01804 0.01890 0.02060 0.02078 0.02139 Eigenvalues --- 0.02141 0.02151 0.02167 0.02182 0.02184 Eigenvalues --- 0.02187 0.02211 0.02218 0.02225 0.02236 Eigenvalues --- 0.02253 0.02256 0.02264 0.02270 0.02354 Eigenvalues --- 0.02389 0.02456 0.02512 0.02621 0.03339 Eigenvalues --- 0.04472 0.04757 0.04830 0.05118 0.05469 Eigenvalues --- 0.05586 0.05628 0.05895 0.05930 0.06608 Eigenvalues --- 0.07644 0.08188 0.08257 0.09745 0.12926 Eigenvalues --- 0.15393 0.15881 0.15983 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16013 0.16024 0.16068 0.17000 0.17894 Eigenvalues --- 0.19045 0.19506 0.20643 0.22030 0.22402 Eigenvalues --- 0.22890 0.23094 0.23158 0.23504 0.23583 Eigenvalues --- 0.23762 0.23976 0.24461 0.24634 0.24869 Eigenvalues --- 0.25001 0.25060 0.25307 0.25640 0.25881 Eigenvalues --- 0.26480 0.28319 0.29215 0.29746 0.31014 Eigenvalues --- 0.32088 0.33144 0.33968 0.34439 0.34521 Eigenvalues --- 0.34562 0.34685 0.34816 0.35142 0.35336 Eigenvalues --- 0.35417 0.35422 0.35459 0.35494 0.35503 Eigenvalues --- 0.35765 0.35833 0.35900 0.35955 0.36012 Eigenvalues --- 0.38687 0.40888 0.41030 0.41757 0.42450 Eigenvalues --- 0.43123 0.43946 0.45498 0.45555 0.46689 Eigenvalues --- 0.46719 0.47067 0.47197 0.47678 0.47820 Eigenvalues --- 0.48098 0.48277 0.49099 0.50388 0.51993 Eigenvalues --- 0.53619 0.53990 0.54225 0.57584 0.58721 Eigenvalues --- 0.61998 0.64222 1.26676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.38161722D-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: 0.98674 0.01326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 -0.00000 0.00000 -0.00001 -0.00001 3.28329 R2 3.24202 -0.00000 0.00000 -0.00001 -0.00001 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 -0.00000 -0.00000 2.64241 R6 1.84000 -0.00000 -0.00000 -0.00000 -0.00000 1.84000 R7 2.54707 -0.00000 0.00000 -0.00001 -0.00001 2.54706 R8 2.54723 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71969 -0.00000 0.00000 -0.00001 -0.00001 2.71969 R10 2.49544 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46127 0.00000 -0.00000 0.00001 0.00001 2.46128 R14 2.60128 -0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93209 0.00000 -0.00000 0.00001 0.00001 2.93211 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87475 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 -0.00000 0.00000 0.00000 2.77410 R32 2.70176 0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56255 0.00000 -0.00000 0.00000 0.00000 1.56255 A2 1.86337 -0.00000 -0.00000 0.00000 0.00000 1.86337 A3 1.91553 -0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10021 0.00000 -0.00000 0.00001 0.00001 2.10022 A5 2.26392 -0.00000 0.00000 -0.00001 -0.00001 2.26390 A6 1.78350 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00001 -0.00001 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92746 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 -0.00000 0.00000 0.00000 2.21156 A15 1.95208 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91236 0.00000 -0.00000 -0.00000 -0.00000 1.91236 A17 1.85489 -0.00000 0.00000 0.00000 0.00000 1.85489 A18 1.92673 -0.00000 -0.00000 -0.00001 -0.00001 1.92672 A19 1.91588 0.00000 -0.00000 0.00001 0.00001 1.91589 A20 1.90000 -0.00000 -0.00000 -0.00001 -0.00001 1.90000 A21 1.92007 0.00000 0.00000 0.00001 0.00001 1.92008 A22 1.92683 -0.00000 0.00000 -0.00002 -0.00002 1.92682 A23 1.86850 -0.00000 -0.00000 -0.00003 -0.00003 1.86848 A24 1.91610 -0.00000 0.00000 0.00000 0.00001 1.91610 A25 1.90544 0.00000 0.00000 -0.00000 0.00000 1.90544 A26 1.92631 0.00000 -0.00000 0.00003 0.00003 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92199 -0.00000 0.00000 -0.00001 -0.00001 1.92198 A29 1.88708 0.00000 0.00000 0.00001 0.00001 1.88709 A30 1.91512 0.00000 -0.00000 0.00001 0.00001 1.91513 A31 1.90902 -0.00000 0.00000 -0.00001 -0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91513 0.00000 -0.00000 0.00001 0.00001 1.91513 A34 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92708 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 0.00000 1.89359 A38 1.89408 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 0.00000 0.00000 2.14004 A41 2.16074 0.00000 0.00000 -0.00001 -0.00001 2.16073 A42 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11161 -0.00000 0.00000 -0.00000 -0.00000 2.11161 A44 2.24338 0.00000 -0.00000 0.00000 0.00000 2.24338 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 -0.00000 -0.00000 -0.00000 2.20883 A48 2.11807 0.00000 -0.00000 0.00000 0.00000 2.11807 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07455 -0.00000 0.00000 -0.00000 -0.00000 2.07455 A51 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A52 2.09635 0.00000 -0.00000 -0.00000 -0.00000 2.09635 A53 2.07786 -0.00000 0.00000 -0.00000 -0.00000 2.07786 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 -0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09639 0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09860 -0.00001 0.00000 -0.00001 -0.00001 2.09858 A67 2.13778 0.00001 -0.00000 0.00002 0.00002 2.13780 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 -0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00001 0.00001 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00001 -0.00001 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13959 0.00000 0.00000 0.00003 0.00003 3.13962 A85 3.14463 -0.00000 -0.00000 -0.00007 -0.00007 3.14456 D1 -0.00056 0.00000 0.00000 0.00002 0.00002 -0.00055 D2 3.13024 0.00000 -0.00000 0.00003 0.00003 3.13026 D3 0.00786 -0.00000 -0.00000 -0.00001 -0.00001 0.00784 D4 -3.10851 -0.00000 -0.00000 0.00001 0.00001 -3.10850 D5 1.17174 -0.00000 -0.00000 -0.00003 -0.00003 1.17171 D6 -0.94565 0.00000 -0.00000 -0.00003 -0.00003 -0.94568 D7 -3.04300 -0.00000 0.00000 -0.00004 -0.00004 -3.04304 D8 0.00974 0.00000 0.00000 0.00001 0.00001 0.00975 D9 3.06969 -0.00000 -0.00000 0.00000 0.00000 3.06969 D10 -0.01214 -0.00000 -0.00000 -0.00001 -0.00001 -0.01215 D11 3.13148 0.00000 -0.00000 0.00001 0.00001 3.13149 D12 -3.06211 0.00000 0.00000 -0.00001 -0.00001 -3.06211 D13 0.08151 0.00000 0.00000 0.00002 0.00002 0.08153 D14 -1.59800 0.00000 0.00000 0.00006 0.00006 -1.59794 D15 2.54281 0.00000 0.00000 0.00007 0.00007 2.54287 D16 0.49262 0.00000 0.00000 0.00007 0.00007 0.49269 D17 1.44366 -0.00000 -0.00000 0.00005 0.00005 1.44371 D18 -0.69872 -0.00000 -0.00000 0.00006 0.00006 -0.69866 D19 -2.74891 0.00000 -0.00000 0.00007 0.00007 -2.74884 D20 -0.00461 0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 -0.00000 -0.00000 -0.00000 -0.00000 3.12965 D22 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00234 D23 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 D24 0.00852 0.00000 0.00000 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-0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D116 3.13833 -0.00000 0.00000 -0.00001 -0.00001 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13983 0.00000 -0.00000 0.00001 0.00001 -3.13982 D120 0.00183 0.00000 -0.00000 0.00001 0.00001 0.00184 D121 3.13379 0.00000 0.00000 0.00001 0.00001 3.13380 D122 0.00103 -0.00000 -0.00000 0.00001 0.00001 0.00104 D123 -0.00787 0.00000 0.00000 0.00001 0.00001 -0.00786 D124 -3.14063 -0.00000 -0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-1.157573D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989630 7.932501 6.655147 2 9 0 -2.048450 10.786354 2.831775 3 9 0 2.369602 9.510062 -0.033282 4 8 0 1.063248 8.401863 4.432480 5 7 0 1.116151 11.122817 5.115077 6 7 0 2.082023 10.826831 6.007361 7 7 0 2.796580 12.409269 4.554858 8 7 0 -0.504008 7.371639 6.474155 9 7 0 3.790354 4.335476 11.992575 10 6 0 3.063866 11.625471 5.630579 11 6 0 1.562601 12.059112 4.254277 12 6 0 -0.124557 10.393490 5.118229 13 6 0 -0.076268 9.167876 4.167959 14 6 0 -1.366562 8.305734 4.350754 15 6 0 -1.345568 7.084270 3.427026 16 6 0 -1.491326 7.859220 5.778557 17 6 0 -2.204469 7.261890 8.025214 18 6 0 -0.879869 7.033785 7.754559 19 6 0 3.001874 4.798047 11.275755 20 6 0 0.115791 6.469305 8.673811 21 6 0 -0.119461 6.405176 10.053561 22 6 0 0.820985 5.856648 10.908808 23 6 0 2.028345 5.364779 10.395342 24 6 0 2.278038 5.434257 9.019363 25 6 0 1.328923 5.981630 8.171371 26 6 0 0.036603 9.654018 2.730900 27 6 0 1.163762 9.344270 1.971482 28 6 0 1.277972 9.821965 0.674996 29 6 0 0.301342 10.612572 0.089023 30 6 0 -0.827779 10.929856 0.836445 31 6 0 -0.939394 10.449669 2.130140 32 1 0 4.007878 11.647262 6.157490 33 1 0 0.960260 12.445401 3.443370 34 1 0 0.944282 8.018605 5.319622 35 1 0 -2.230687 8.930554 4.106715 36 1 0 -2.751821 7.052349 8.932838 37 1 0 -1.038703 6.806530 10.468493 38 1 0 0.634493 5.813146 11.976598 39 1 0 3.214897 5.056544 8.623734 40 1 0 1.516833 6.031874 7.104623 41 1 0 1.949463 8.739791 2.406831 42 1 0 0.429839 10.968763 -0.926734 43 1 0 -1.624392 11.544420 0.431906 44 1 0 -0.941886 11.060906 4.837197 45 1 0 -0.279904 10.058379 6.145549 46 1 0 -0.449792 6.490548 3.621232 47 1 0 -2.227588 6.459932 3.592004 48 1 0 -1.333247 7.398159 2.380202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862970 0.000000 3 F 8.714651 5.418178 0.000000 4 O 4.646114 4.234468 4.783063 0.000000 5 N 5.422856 3.916806 5.538747 2.805767 0.000000 6 N 5.875239 5.210258 6.189180 3.065718 1.347846 7 N 7.611367 5.392326 5.444148 4.367920 2.189212 8 N 2.554534 5.226137 7.428137 2.772380 4.306198 9 N 9.348525 12.634307 13.168755 9.007089 10.025933 10 C 7.164676 5.888394 6.085743 3.978638 2.076535 11 C 6.596659 4.084496 5.052926 3.695481 1.347941 12 C 4.077650 3.013897 5.791316 2.418204 1.439195 13 C 4.024914 2.879992 4.873376 1.398301 2.478041 14 C 2.843216 2.987599 5.884649 2.433084 3.831972 15 C 3.720645 3.814943 5.626782 2.923933 5.021895 16 C 1.737440 4.190707 7.170042 2.938066 4.229681 17 C 1.715599 6.278376 9.534976 4.988512 5.865336 18 C 2.543126 6.299298 8.794400 4.084550 5.260336 19 C 8.189808 11.518090 12.267729 7.973467 9.028434 20 C 3.982410 7.579594 9.494174 4.756191 5.943104 21 C 4.703170 8.664290 10.843438 6.081292 6.940569 22 C 6.076478 9.888080 11.639372 6.962732 7.834984 23 C 6.764786 10.159788 11.227467 6.760993 7.865641 24 C 6.291189 9.254711 9.928290 5.596597 6.996652 25 C 4.975413 7.937462 8.991616 4.461773 5.984815 26 C 5.246086 2.374828 3.619987 2.348886 3.001181 27 C 6.417202 3.624640 2.345339 2.637185 3.612158 28 C 7.585823 4.080052 1.338132 4.022621 4.629549 29 C 7.818393 3.615855 2.346952 4.932885 5.117175 30 C 6.893114 2.343495 3.604925 4.785206 4.703486 31 C 5.569138 1.354863 4.063583 3.674895 3.686223 32 H 7.938025 6.962804 6.751091 4.709472 3.118293 33 H 6.803191 3.489817 4.763357 4.164030 2.137319 34 H 4.155323 4.775590 5.736685 0.973684 3.115688 35 H 2.840178 2.258911 6.215952 3.351962 4.126031 36 H 2.453385 7.187524 10.614171 6.052204 6.790082 37 H 4.428943 8.670528 11.367186 6.587621 7.206441 38 H 6.778184 10.749827 12.685228 7.987429 8.689366 39 H 7.116363 9.699502 9.772014 5.778180 7.315400 40 H 4.911479 7.319396 7.985906 3.600408 5.480560 41 H 6.564644 4.511352 2.593064 2.236700 3.702407 42 H 8.854185 4.505728 2.586261 5.975898 6.082618 43 H 7.323835 2.552227 4.506329 5.753579 5.442464 44 H 4.157537 2.306855 6.090372 3.354828 2.077635 45 H 3.481618 3.826069 6.745256 2.735454 2.035649 46 H 4.211252 4.651118 5.515607 2.569151 5.112892 47 H 3.483104 4.396358 6.601526 3.912428 5.936567 48 H 4.615656 3.492177 4.898583 3.310959 5.229929 6 7 8 9 10 6 N 0.000000 7 N 2.263729 0.000000 8 N 4.340945 6.321021 0.000000 9 N 8.993268 11.022402 7.623175 0.000000 10 C 1.320533 1.357555 5.615731 9.702928 0.000000 11 C 2.204909 1.317446 5.583112 11.157898 2.082318 12 C 2.418126 3.593577 3.333782 9.964070 3.456345 13 C 3.285384 4.348514 2.954314 9.976346 4.247290 14 C 4.581813 5.849138 2.474947 10.037637 5.682191 15 C 5.693265 6.839957 3.174240 10.358677 6.702332 16 C 4.650579 6.370755 1.302455 8.884083 5.912386 17 C 5.929127 7.971787 2.304213 7.761556 7.247791 18 C 5.119834 7.256045 1.376536 6.859493 6.414664 19 C 8.059053 10.155949 6.478422 1.161681 8.859208 20 C 5.473943 7.709448 2.457000 5.391644 6.673714 21 C 6.385083 8.648015 3.727476 4.830123 7.546378 22 C 7.093455 9.338763 4.870006 3.507943 8.134466 23 C 7.006516 9.182934 5.080946 2.591388 7.935461 24 C 6.179840 8.297679 4.239258 3.512038 7.101585 25 C 5.359670 7.519822 2.858724 4.834260 6.427954 26 C 4.036636 4.305311 4.417405 11.320607 4.632394 27 C 4.396534 4.328297 5.191030 11.506925 4.712034 28 C 5.485469 4.904452 6.542919 12.825803 5.567751 29 C 6.184130 5.421994 7.205702 13.902147 6.274260 30 C 5.934301 5.399189 6.674541 13.757624 6.213895 31 C 4.929914 4.865880 5.341750 12.530822 5.446252 32 H 2.098705 2.148563 6.224014 9.357230 1.081327 33 H 3.232982 2.146807 6.088744 12.118961 3.143457 34 H 3.107020 4.826366 1.961901 8.135961 4.195094 35 H 5.080137 6.129903 3.319098 10.934097 6.133272 36 H 6.794937 8.868374 3.346601 7.716440 8.101887 37 H 6.767825 9.003953 4.069397 5.634601 7.966096 38 H 7.928693 10.161973 5.831121 3.484713 8.941865 39 H 6.436227 8.413876 4.879612 3.492876 7.220290 40 H 4.951266 6.986432 2.505246 5.651437 5.987858 41 H 4.163787 4.335516 4.943125 10.708565 4.467840 42 H 7.129624 6.142018 8.281578 14.906445 7.097022 43 H 6.733361 6.106693 7.428064 14.660744 7.000895 44 H 3.250862 3.984210 4.059810 10.900685 4.122407 45 H 2.487631 4.185897 2.716022 9.138180 3.728507 46 H 5.559410 6.814826 2.986374 9.628217 6.538402 47 H 6.593671 7.846271 3.479760 10.549812 7.670597 48 H 6.047821 6.848053 4.177175 11.314992 6.911563 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324543 1.551604 0.000000 14 C 4.762053 2.547610 1.562550 0.000000 15 C 5.821584 3.911773 2.549807 1.531564 0.000000 16 C 5.411930 2.954084 2.511771 1.501186 2.480220 17 C 7.171062 4.752211 4.800046 3.910672 4.681089 18 C 6.593295 4.336859 4.250155 3.666143 4.352811 19 C 10.202731 8.888120 8.893320 8.907454 9.259029 20 C 7.271279 5.300864 5.255653 4.925309 5.481105 21 C 8.272123 6.345405 6.501899 6.139168 6.773144 22 C 9.127066 7.416723 7.563620 7.334265 7.885308 23 C 9.096356 7.600713 7.594291 7.530714 7.930787 24 C 8.191862 6.751688 6.558871 6.582127 6.864933 25 C 7.234226 5.558668 5.306038 5.221514 5.556755 26 C 3.230143 2.504422 1.521253 2.531930 2.999765 27 C 3.569397 3.558461 2.528498 3.625194 3.677355 28 C 4.230496 4.694257 3.802971 4.775324 4.685253 29 C 4.586130 5.051960 4.343668 5.125013 5.128692 30 C 4.320962 4.372172 3.842957 4.418900 4.665591 31 C 3.655440 3.097708 2.557476 3.116097 3.629436 32 H 3.125895 4.441737 5.175504 6.581391 7.545576 33 H 1.081482 2.862223 3.513060 4.834697 5.835995 34 H 4.224095 2.612098 1.920593 2.522131 3.114212 35 H 4.919216 2.756651 2.168316 1.093923 2.157354 36 H 8.097583 5.711127 5.859873 4.948273 5.682652 37 H 8.542417 6.505941 6.796983 6.307284 7.053621 38 H 9.975356 8.282085 8.528438 8.268658 8.867446 39 H 8.417731 7.205797 6.898461 7.057291 7.205227 40 H 6.667396 5.065927 4.582192 4.590011 4.777615 41 H 3.818456 3.793146 2.718164 3.868238 3.826065 42 H 5.414322 6.097531 5.427268 6.178242 6.098900 43 H 5.003234 5.053293 4.690708 5.090475 5.379723 44 H 2.758381 1.091994 2.186489 2.829832 4.238534 45 H 3.312804 1.091704 2.178377 2.733840 4.167893 46 H 5.954778 4.192819 2.757991 2.160456 1.092079 47 H 6.793744 4.714337 3.506118 2.173488 1.093149 48 H 5.798497 4.234351 2.812111 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227062 1.371077 0.000000 19 C 7.731676 6.613815 5.697831 0.000000 20 C 3.591266 2.536233 1.467993 4.229975 0.000000 21 C 4.719313 3.032394 2.501756 3.717439 1.401130 22 C 5.972985 4.409444 3.771982 2.451849 2.422366 23 C 6.318625 5.208959 4.268141 1.429710 2.800269 24 C 5.530946 4.941806 3.759068 2.453570 2.421991 25 C 4.147856 3.761023 2.481839 3.719790 1.400701 26 C 3.852801 6.226913 5.739572 10.265858 6.742912 27 C 4.873262 7.233876 6.554292 10.517428 7.367828 28 C 6.129250 8.526845 7.908883 11.856968 8.750545 29 C 6.570038 8.971582 8.541862 12.893585 9.534133 30 C 5.856071 8.187041 7.939923 12.698209 9.067036 31 C 4.508437 6.820136 6.580722 11.450620 7.731517 32 H 6.688355 7.830271 6.908319 8.609322 6.949205 33 H 5.700564 7.607733 7.159470 11.135370 7.986512 34 H 2.483588 4.219891 3.197861 7.076807 3.786465 35 H 2.118836 4.259080 4.327725 9.790427 5.694039 36 H 3.491329 1.080409 2.211988 6.608794 2.937727 37 H 4.827891 2.745173 2.728061 4.583879 2.160431 38 H 6.864491 5.076613 4.648534 2.669476 3.407051 39 H 6.172403 5.881438 4.629477 2.673091 3.406297 40 H 3.761205 4.025980 2.677764 4.596305 2.148631 41 H 4.897241 7.141819 6.285998 9.762312 6.913213 42 H 7.636823 10.040810 9.621031 13.913801 10.607272 43 H 6.495004 8.736984 8.632577 13.583260 9.834330 44 H 3.382135 5.117626 4.973183 9.809775 6.076273 45 H 2.537425 3.880392 3.478080 8.047370 4.407963 46 H 2.759004 4.803011 4.190998 8.565646 5.084181 47 H 2.698352 4.505222 4.412768 9.441884 5.596096 48 H 3.433130 5.713472 5.405741 10.231556 6.524723 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410874 1.401178 0.000000 24 C 2.785722 2.423101 1.400176 0.000000 25 C 2.412436 2.786967 2.411586 1.385470 0.000000 26 C 8.012533 9.050605 9.006013 7.897795 6.689936 27 C 8.695110 9.599833 9.356563 8.136488 7.055016 28 C 10.078926 10.984693 10.719827 9.480537 8.422969 29 C 10.824568 11.830325 11.693677 10.510625 9.371547 30 C 10.292214 11.397735 11.423661 10.334788 9.106999 31 C 8.933690 10.062792 10.147766 9.108656 7.848892 32 H 7.726174 8.140179 7.832467 7.055784 6.582697 33 H 9.019132 9.958103 9.980277 9.054522 8.016872 34 H 5.113206 5.994019 5.829316 4.705937 3.525576 35 H 6.797043 8.064123 8.390527 7.529064 6.155356 36 H 2.933287 4.254304 5.276060 5.284429 4.287044 37 H 1.085477 2.134150 3.389806 3.870902 3.400425 38 H 2.148725 1.084826 2.155047 3.404414 3.871741 39 H 3.870550 3.404783 2.154416 1.084848 2.148794 40 H 3.393088 3.871270 3.396394 2.145415 1.084336 41 H 8.258532 9.048182 8.672557 7.400007 6.420471 42 H 11.903568 12.898324 12.733785 11.531324 10.414190 43 H 11.011489 12.169474 12.280086 11.238660 9.978278 44 H 7.040075 8.188802 8.494770 7.714765 6.486319 45 H 5.352027 6.446327 6.739335 6.015345 4.828267 46 H 6.441371 7.424653 7.300486 6.139758 4.911882 47 H 6.796979 7.949426 8.099243 7.128037 5.817916 48 H 7.831969 8.930515 8.926221 7.808761 6.529268 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386403 0.000000 29 C 2.822840 2.428170 1.386445 0.000000 30 C 2.442105 2.787225 2.384884 1.390764 0.000000 31 C 1.395186 2.381248 2.725466 2.394185 1.384443 32 H 5.611200 5.560165 6.390762 7.185769 7.225771 33 H 3.025322 3.438733 3.827173 3.878799 3.505713 34 H 3.193734 3.607714 4.993597 5.873772 5.631559 35 H 2.748977 4.031460 4.988186 5.038076 4.081669 36 H 7.280661 8.309343 9.596977 10.010497 9.180881 37 H 8.314735 9.137296 10.505828 11.136206 10.479631 38 H 10.029591 10.623150 12.008785 12.824193 12.345929 39 H 8.121811 8.175831 9.468017 10.592428 10.558451 40 H 5.868600 6.119295 7.467393 8.466337 8.293219 41 H 2.144729 1.082704 2.149710 3.405267 3.869827 42 H 3.906594 3.402540 2.144764 1.084042 2.166084 43 H 3.408504 3.871015 3.383735 2.166648 1.084405 44 H 2.715375 3.948787 4.877157 4.928669 4.004524 45 H 3.453044 4.474032 5.692963 6.109541 5.407978 46 H 3.322170 3.670008 4.771144 5.480126 5.254081 47 H 4.008771 4.737800 5.665788 5.992560 5.434407 48 H 2.662400 3.192092 3.949813 4.272449 3.887359 31 32 33 34 35 31 C 0.000000 32 H 6.490706 0.000000 33 H 3.052246 4.158298 0.000000 34 H 4.430700 4.822323 4.808025 0.000000 35 H 2.807490 7.106749 4.793362 3.518981 0.000000 36 H 7.816865 8.631878 8.543934 5.258342 5.204873 37 H 9.100026 8.214951 9.227409 5.649091 6.812087 38 H 10.996691 8.903857 10.812443 7.019641 8.936585 39 H 9.408012 7.081578 9.301331 4.984642 8.066338 40 H 7.091929 6.215702 7.405935 2.731510 5.606577 41 H 3.368343 5.172804 3.972968 3.164625 4.516597 42 H 3.389504 7.965485 4.643234 6.927124 6.047174 43 H 2.133472 8.032145 4.069535 6.551277 4.550177 44 H 2.775207 5.156273 2.734546 3.611919 2.594805 45 H 4.087976 4.572719 3.812827 2.518227 3.038814 46 H 4.258839 7.272903 6.122104 2.676365 3.059561 47 H 4.440101 8.507123 6.783090 3.933813 2.523670 48 H 3.086967 7.800666 5.644922 3.769918 2.476789 36 37 38 39 40 36 H 0.000000 37 H 2.313750 0.000000 38 H 4.718816 2.461865 0.000000 39 H 6.299247 4.955674 4.297980 0.000000 40 H 4.754487 4.294936 4.956058 2.478384 0.000000 41 H 8.218169 8.812323 10.093307 7.336043 5.439600 42 H 11.075759 12.220148 13.896700 11.572481 9.489844 43 H 9.680684 11.114123 13.085488 11.515959 9.207639 44 H 6.009881 7.058370 8.999723 8.226121 6.039676 45 H 4.787021 5.462430 7.270437 6.585847 4.512298 46 H 5.816195 6.879800 8.452615 6.364852 4.026414 47 H 5.399101 6.987109 8.883201 7.543769 5.151934 48 H 6.713344 8.115248 9.923462 8.071584 5.684175 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953656 2.529259 0.000000 44 H 4.433301 5.925625 4.483993 0.000000 45 H 4.548271 7.165873 6.054890 1.776251 0.000000 46 H 3.505751 6.442993 6.090411 4.754882 4.373838 47 H 4.904095 6.914511 6.016816 4.936851 4.823162 48 H 3.546388 5.176244 4.590435 4.427833 4.729074 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340513 0.0735366 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5062286693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4688133395 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000050 0.000005 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002206 -0.000000659 -0.000001047 2 9 0.000000471 -0.000000939 0.000000536 3 9 0.000000819 0.000000908 0.000000532 4 8 -0.000000672 -0.000000153 0.000000072 5 7 -0.000001364 -0.000000306 0.000002285 6 7 -0.000001888 0.000000458 -0.000000066 7 7 -0.000001641 -0.000000735 0.000000708 8 7 0.000000237 -0.000002227 0.000001328 9 7 -0.000000214 -0.000000093 -0.000000055 10 6 0.000000884 0.000000978 0.000000717 11 6 -0.000000356 0.000002202 -0.000000972 12 6 0.000001684 -0.000001312 -0.000000838 13 6 0.000000953 0.000000175 0.000000365 14 6 0.000000558 0.000001086 -0.000000630 15 6 0.000001445 0.000000433 0.000000399 16 6 -0.000001902 0.000000389 -0.000000545 17 6 -0.000000621 -0.000000745 -0.000000578 18 6 0.000000851 -0.000000124 -0.000001075 19 6 -0.000000621 0.000001080 0.000000622 20 6 -0.000000170 0.000000122 -0.000000219 21 6 -0.000000435 -0.000000880 -0.000000489 22 6 -0.000000716 0.000000020 -0.000000137 23 6 0.000000758 -0.000000641 -0.000000257 24 6 0.000000076 0.000000175 0.000000471 25 6 -0.000000020 0.000000377 0.000000080 26 6 -0.000000776 0.000000034 0.000001360 27 6 0.000000910 0.000000537 -0.000000424 28 6 0.000000688 0.000000391 0.000000651 29 6 0.000000360 0.000000260 0.000000049 30 6 0.000000447 -0.000000015 -0.000000001 31 6 0.000000224 -0.000000150 0.000000564 32 1 -0.000000855 0.000000653 0.000001056 33 1 -0.000000460 0.000000618 0.000000623 34 1 0.000000193 0.000001051 -0.000000905 35 1 -0.000000409 -0.000001228 -0.000000653 36 1 -0.000000793 -0.000000694 -0.000000888 37 1 -0.000000401 -0.000000933 0.000000021 38 1 -0.000000676 -0.000000400 -0.000000164 39 1 0.000000249 0.000000387 0.000000234 40 1 0.000000294 0.000000170 0.000000031 41 1 0.000000247 0.000000640 0.000000102 42 1 0.000000535 0.000000507 0.000000245 43 1 0.000000321 -0.000000213 -0.000000077 44 1 -0.000001066 -0.000000258 -0.000000912 45 1 -0.000000913 0.000000129 -0.000000160 46 1 0.000000419 -0.000000282 -0.000000488 47 1 0.000000399 -0.000000695 -0.000000763 48 1 0.000000743 -0.000000101 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002285 RMS 0.000000776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002693 RMS 0.000000522 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.21D-09 DEPred=-1.16D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.19D-04 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00289 0.00313 0.00356 0.00536 0.00679 Eigenvalues --- 0.01014 0.01051 0.01207 0.01435 0.01606 Eigenvalues --- 0.01806 0.01894 0.02059 0.02081 0.02137 Eigenvalues --- 0.02141 0.02148 0.02174 0.02182 0.02184 Eigenvalues --- 0.02188 0.02213 0.02218 0.02226 0.02235 Eigenvalues --- 0.02253 0.02255 0.02270 0.02277 0.02355 Eigenvalues --- 0.02381 0.02456 0.02517 0.02633 0.03348 Eigenvalues --- 0.04478 0.04782 0.05067 0.05128 0.05466 Eigenvalues --- 0.05576 0.05631 0.05885 0.06362 0.06866 Eigenvalues --- 0.07649 0.08154 0.08218 0.09765 0.12881 Eigenvalues --- 0.15493 0.15726 0.15929 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16011 0.16029 0.16069 0.16946 0.17894 Eigenvalues --- 0.18976 0.19655 0.20600 0.22058 0.22403 Eigenvalues --- 0.22939 0.22974 0.23482 0.23582 0.23656 Eigenvalues --- 0.23844 0.23932 0.24436 0.24836 0.24882 Eigenvalues --- 0.25004 0.25058 0.25345 0.25734 0.25885 Eigenvalues --- 0.26499 0.28328 0.29267 0.30506 0.31107 Eigenvalues --- 0.33007 0.33543 0.34042 0.34459 0.34506 Eigenvalues --- 0.34566 0.34723 0.35008 0.35334 0.35417 Eigenvalues --- 0.35421 0.35460 0.35492 0.35504 0.35718 Eigenvalues --- 0.35831 0.35872 0.35955 0.36057 0.36759 Eigenvalues --- 0.38747 0.40806 0.41084 0.41763 0.42447 Eigenvalues --- 0.43138 0.44807 0.45504 0.45571 0.46708 Eigenvalues --- 0.46834 0.47127 0.47478 0.47687 0.47824 Eigenvalues --- 0.48206 0.48382 0.49502 0.50635 0.51601 Eigenvalues --- 0.53409 0.54002 0.54452 0.57579 0.58599 Eigenvalues --- 0.62060 0.63542 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.51700442D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.89363053D-03 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00004694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 -0.00000 -0.00000 -0.00001 -0.00001 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00001 -0.00001 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.84000 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71969 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00001 -0.00001 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89424 R24 2.83683 0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56255 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00001 0.00001 1.78417 A8 1.96240 0.00000 -0.00000 -0.00000 -0.00000 1.96239 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91236 0.00000 -0.00000 0.00000 0.00000 1.91236 A17 1.85489 -0.00000 0.00000 0.00000 0.00000 1.85489 A18 1.92672 -0.00000 -0.00000 -0.00001 -0.00001 1.92671 A19 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91589 A20 1.90000 0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.137926D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989604 7.932576 6.655167 2 9 0 -2.048462 10.786320 2.831779 3 9 0 2.369591 9.510080 -0.033299 4 8 0 1.063251 8.401861 4.432464 5 7 0 1.116151 11.122818 5.115071 6 7 0 2.082010 10.826822 6.007363 7 7 0 2.796605 12.409238 4.554859 8 7 0 -0.504001 7.371636 6.474159 9 7 0 3.790346 4.335433 11.992563 10 6 0 3.063871 11.625444 5.630586 11 6 0 1.562622 12.059102 4.254266 12 6 0 -0.124560 10.393498 5.118205 13 6 0 -0.076266 9.167874 4.167947 14 6 0 -1.366555 8.305731 4.350756 15 6 0 -1.345557 7.084257 3.427043 16 6 0 -1.491314 7.859240 5.778565 17 6 0 -2.204455 7.261957 8.025232 18 6 0 -0.879862 7.033812 7.754571 19 6 0 3.001869 4.798027 11.275756 20 6 0 0.115792 6.469316 8.673822 21 6 0 -0.119493 6.405106 10.053562 22 6 0 0.820951 5.856569 10.908806 23 6 0 2.028342 5.364768 10.395347 24 6 0 2.278066 5.434324 9.019378 25 6 0 1.328953 5.981706 8.171389 26 6 0 0.036600 9.654010 2.730890 27 6 0 1.163759 9.344272 1.971468 28 6 0 1.277960 9.821971 0.674983 29 6 0 0.301321 10.612570 0.089015 30 6 0 -0.827800 10.929843 0.836442 31 6 0 -0.939406 10.449653 2.130136 32 1 0 4.007878 11.647223 6.157506 33 1 0 0.960293 12.445402 3.443358 34 1 0 0.944293 8.018622 5.319614 35 1 0 -2.230687 8.930540 4.106706 36 1 0 -2.751811 7.052446 8.932860 37 1 0 -1.038762 6.806398 10.468495 38 1 0 0.634429 5.813002 11.976589 39 1 0 3.214948 5.056662 8.623753 40 1 0 1.516888 6.032007 7.104649 41 1 0 1.949466 8.739798 2.406812 42 1 0 0.429814 10.968767 -0.926740 43 1 0 -1.624421 11.544401 0.431907 44 1 0 -0.941881 11.060914 4.837146 45 1 0 -0.279933 10.058402 6.145526 46 1 0 -0.449796 6.490520 3.621271 47 1 0 -2.227592 6.459935 3.592008 48 1 0 -1.333211 7.398136 2.380216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862910 0.000000 3 F 8.714646 5.418178 0.000000 4 O 4.646102 4.234453 4.783065 0.000000 5 N 5.422800 3.916814 5.538749 2.805771 0.000000 6 N 5.875166 5.210257 6.189193 3.065716 1.347843 7 N 7.611308 5.392360 5.444139 4.367902 2.189210 8 N 2.554532 5.226122 7.428154 2.772392 4.306202 9 N 9.348527 12.634302 13.168784 9.007108 10.025957 10 C 7.164607 5.888412 6.085752 3.978626 2.076536 11 C 6.596613 4.084529 5.052913 3.695475 1.347943 12 C 4.077605 3.013877 5.791304 2.418212 1.439194 13 C 4.024892 2.879977 4.873375 1.398300 2.478044 14 C 2.843210 2.987576 5.884655 2.433079 3.831968 15 C 3.720661 3.814930 5.626802 2.923920 5.021894 16 C 1.737435 4.190675 7.170050 2.938065 4.229661 17 C 1.715596 6.278330 9.534981 4.988513 5.865297 18 C 2.543123 6.299272 8.794416 4.084561 5.260323 19 C 8.189810 11.518083 12.267760 7.973488 9.028453 20 C 3.982409 7.579577 9.494198 4.756209 5.943106 21 C 4.703169 8.664301 10.843485 6.081337 6.940628 22 C 6.076477 9.888091 11.639419 6.962774 7.835042 23 C 6.764788 10.159779 11.227498 6.761013 7.865656 24 C 6.291192 9.254679 9.928299 5.596591 6.996615 25 C 4.975415 7.937423 8.991621 4.461761 5.984764 26 C 5.246064 2.374823 3.619987 2.348881 3.001190 27 C 6.417191 3.624638 2.345338 2.637185 3.612164 28 C 7.585810 4.080052 1.338131 4.022621 4.629553 29 C 7.818369 3.615857 2.346953 4.932881 5.117180 30 C 6.893080 2.343498 3.604925 4.785200 4.703493 31 C 5.569101 1.354862 4.063583 3.674888 3.686231 32 H 7.937948 6.962821 6.751106 4.709456 3.118294 33 H 6.803161 3.489870 4.763337 4.164031 2.137322 34 H 4.155316 4.775569 5.736688 0.973683 3.115671 35 H 2.840165 2.258886 6.215952 3.351961 4.126039 36 H 2.453378 7.187469 10.614176 6.052205 6.790035 37 H 4.428943 8.670566 11.367253 6.587688 7.206544 38 H 6.778181 10.749853 12.685289 7.987484 8.689455 39 H 7.116366 9.699455 9.772006 5.778154 7.315329 40 H 4.911482 7.319332 7.985887 3.600356 5.480453 41 H 6.564643 4.511350 2.593063 2.236704 3.702413 42 H 8.854162 4.505730 2.586260 5.975895 6.082620 43 H 7.323794 2.552231 4.506329 5.753572 5.442471 44 H 4.157507 2.306821 6.090333 3.354829 2.077635 45 H 3.481549 3.826027 6.745258 2.735480 2.035650 46 H 4.211255 4.651121 5.515665 2.569157 5.112906 47 H 3.483142 4.396321 6.601539 3.912428 5.936566 48 H 4.615676 3.492174 4.898581 3.310923 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340929 6.321008 0.000000 9 N 8.993285 11.022400 7.623171 0.000000 10 C 1.320533 1.357554 5.615711 9.702927 0.000000 11 C 2.204909 1.317446 5.583117 11.157915 2.082321 12 C 2.418123 3.593573 3.333802 9.964108 3.456344 13 C 3.285379 4.348509 2.954325 9.976362 4.247284 14 C 4.581795 5.849130 2.474949 10.037635 5.682176 15 C 5.693247 6.839949 3.174227 10.358652 6.702316 16 C 4.650541 6.370729 1.302457 8.884083 5.912351 17 C 5.929067 7.971737 2.304214 7.761565 7.247731 18 C 5.119800 7.256016 1.376536 6.859495 6.414626 19 C 8.059062 10.155941 6.478420 1.161681 8.859200 20 C 5.473927 7.709428 2.456999 5.391646 6.673688 21 C 6.385133 8.648062 3.727487 4.830126 7.546420 22 C 7.093507 9.338808 4.870013 3.507947 8.134508 23 C 7.006520 9.182923 5.080945 2.591388 7.935447 24 C 6.179783 8.297605 4.239247 3.512034 7.101505 25 C 5.359595 7.519738 2.858709 4.834257 6.427861 26 C 4.036640 4.305319 4.417413 11.320621 4.632403 27 C 4.396543 4.328292 5.191044 11.506945 4.712040 28 C 5.485481 4.904454 6.542933 12.825826 5.567764 29 C 6.184140 5.422012 7.205709 13.902165 6.274281 30 C 5.934309 5.399217 6.674543 13.757637 6.213918 31 C 4.929919 4.865905 5.341750 12.530831 5.446270 32 H 2.098707 2.148565 6.223983 9.357216 1.081328 33 H 3.232982 2.146808 6.088761 12.118982 3.143460 34 H 3.106990 4.826326 1.961918 8.135979 4.195054 35 H 5.080131 6.129914 3.319104 10.934102 6.133274 36 H 6.794871 8.868317 3.346602 7.716461 8.101820 37 H 6.767920 9.004052 4.069421 5.634602 7.966189 38 H 7.928779 10.162057 5.831132 3.484721 8.941947 39 H 6.436132 8.413756 4.879595 3.492869 7.220164 40 H 4.951126 6.986285 2.505218 5.651432 5.987700 41 H 4.163797 4.335497 4.943145 10.708590 4.467837 42 H 7.129634 6.142034 8.281586 14.906465 7.097042 43 H 6.733369 6.106729 7.428062 14.660754 7.000922 44 H 3.250865 3.984211 4.059842 10.900737 4.122413 45 H 2.487636 4.185898 2.716047 9.138238 3.728513 46 H 5.559405 6.814831 2.986348 9.628174 6.538397 47 H 6.593657 7.846263 3.479764 10.549807 7.670584 48 H 6.047794 6.848035 4.177159 11.314955 6.911538 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324546 1.551604 0.000000 14 C 4.762056 2.547607 1.562547 0.000000 15 C 5.821589 3.911770 2.549804 1.531563 0.000000 16 C 5.411918 2.954074 2.511767 1.501185 2.480222 17 C 7.171029 4.752191 4.800037 3.910667 4.681093 18 C 6.593285 4.336865 4.250160 3.666143 4.352805 19 C 10.202743 8.888154 8.893336 8.907454 9.259009 20 C 7.271279 5.300885 5.255664 4.925310 5.481093 21 C 8.272183 6.345475 6.501940 6.139181 6.773126 22 C 9.127124 7.416790 7.563658 7.334276 7.885287 23 C 9.096366 7.600746 7.594307 7.530715 7.930769 24 C 8.191815 6.751679 6.558861 6.582117 6.864920 25 C 7.234169 5.558646 5.306021 5.221503 5.556747 26 C 3.230153 2.504413 1.521249 2.531928 2.999770 27 C 3.569393 3.558454 2.528498 3.625198 3.677368 28 C 4.230492 4.694244 3.802969 4.775327 4.685270 29 C 4.586137 5.051942 4.343662 5.125011 5.128706 30 C 4.320980 4.372151 3.842950 4.418894 4.665600 31 C 3.655462 3.097690 2.557468 3.116089 3.629438 32 H 3.125899 4.441736 5.175495 6.581371 7.545552 33 H 1.081481 2.862225 3.513072 4.834715 5.836017 34 H 4.224071 2.612097 1.920588 2.522129 3.114206 35 H 4.919235 2.756655 2.168319 1.093924 2.157350 36 H 8.097542 5.711101 5.859861 4.948266 5.682657 37 H 8.542525 6.506048 6.797049 6.307312 7.053607 38 H 9.975448 8.282176 8.528489 8.268673 8.867421 39 H 8.417646 7.205761 6.898432 7.057274 7.205216 40 H 6.667282 5.065857 4.582141 4.589988 4.777615 41 H 3.818444 3.793146 2.718168 3.868246 3.826077 42 H 5.414325 6.097510 5.427262 6.178241 6.098917 43 H 5.003258 5.053271 4.690699 5.090467 5.379730 44 H 2.758381 1.091995 2.186485 2.829833 4.238531 45 H 3.312805 1.091705 2.178379 2.733825 4.167882 46 H 5.954797 4.192830 2.758007 2.160460 1.092078 47 H 6.793746 4.714334 3.506115 2.173488 1.093150 48 H 5.798493 4.234337 2.812093 2.169762 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227062 1.371077 0.000000 19 C 7.731677 6.613823 5.697834 0.000000 20 C 3.591266 2.536236 1.467994 4.229977 0.000000 21 C 4.719322 3.032389 2.501758 3.717440 1.401130 22 C 5.972992 4.409443 3.771984 2.451850 2.422367 23 C 6.318627 5.208967 4.268144 1.429710 2.800271 24 C 5.530941 4.941817 3.759070 2.453570 2.421991 25 C 4.147849 3.761034 2.481840 3.719790 1.400701 26 C 3.852796 6.226901 5.739574 10.265872 6.742921 27 C 4.873265 7.233876 6.554303 10.517451 7.367846 28 C 6.129253 8.526843 7.908893 11.856992 8.750563 29 C 6.570033 8.971569 8.541864 12.893604 9.534143 30 C 5.856059 8.187018 7.939916 12.698221 9.067039 31 C 4.508422 6.820111 6.580713 11.450628 7.731517 32 H 6.688313 7.830200 6.908269 8.609299 6.949165 33 H 5.700566 7.607714 7.159472 11.135387 7.986523 34 H 2.483590 4.219896 3.197875 7.076827 3.786486 35 H 2.118836 4.259073 4.327727 9.790433 5.694043 36 H 3.491325 1.080409 2.211992 6.608812 2.937736 37 H 4.827911 2.745161 2.728067 4.583876 2.160433 38 H 6.864501 5.076608 4.648536 2.669478 3.407051 39 H 6.172393 5.881452 4.629478 2.673091 3.406297 40 H 3.761191 4.025995 2.677764 4.596304 2.148630 41 H 4.897251 7.141829 6.286017 9.762340 6.913238 42 H 7.636819 10.040798 9.621033 13.913821 10.607284 43 H 6.494989 8.736953 8.632565 13.583268 9.834327 44 H 3.382139 5.117622 4.973205 9.809822 6.076309 45 H 2.537403 3.880358 3.478086 8.047424 4.407994 46 H 2.758998 4.803001 4.190977 8.565609 5.084153 47 H 2.698368 4.505248 4.412782 9.441884 5.596104 48 H 3.433131 5.713477 5.405733 10.231526 6.524707 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785721 2.423100 1.400175 0.000000 25 C 2.412435 2.786966 2.411586 1.385470 0.000000 26 C 8.012569 9.050639 9.006027 7.897784 6.689919 27 C 8.695153 9.599875 9.356585 8.136486 7.055010 28 C 10.078968 10.984735 10.719851 9.480537 8.422965 29 C 10.824603 11.830360 11.693694 10.510620 9.371536 30 C 10.292242 11.397763 11.423671 10.334775 9.106980 31 C 8.933717 10.062819 10.147773 9.108639 7.848869 32 H 7.726204 8.140211 7.832439 7.055684 6.582587 33 H 9.019197 9.958166 9.980294 9.054488 8.016830 34 H 5.113252 5.994060 5.829336 4.705932 3.525565 35 H 6.797062 8.064139 8.390533 7.529058 6.155347 36 H 2.933279 4.254305 5.276077 5.284455 4.287069 37 H 1.085477 2.134146 3.389804 3.870901 3.400425 38 H 2.148724 1.084826 2.155048 3.404414 3.871740 39 H 3.870549 3.404782 2.154416 1.084848 2.148794 40 H 3.393086 3.871268 3.396393 2.145415 1.084336 41 H 8.258582 9.048230 8.672585 7.400011 6.420472 42 H 11.903604 12.898361 12.733803 11.531321 10.414182 43 H 11.011513 12.169498 12.280092 11.238643 9.978255 44 H 7.040161 8.188885 8.494816 7.714767 6.486310 45 H 5.352108 6.446408 6.739384 6.015353 4.828259 46 H 6.441333 7.424612 7.300451 6.139734 4.911864 47 H 6.796968 7.949415 8.099246 7.128055 5.817942 48 H 7.831952 8.930492 8.926194 7.808735 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822838 2.428169 1.386445 0.000000 30 C 2.442104 2.787226 2.384885 1.390763 0.000000 31 C 1.395185 2.381249 2.725467 2.394184 1.384443 32 H 5.611207 5.560173 6.390780 7.185796 7.225797 33 H 3.025341 3.438731 3.827167 3.878805 3.505739 34 H 3.193727 3.607713 4.993596 5.873767 5.631550 35 H 2.748975 4.031461 4.988184 5.038068 4.081658 36 H 7.280645 8.309340 9.596971 10.010479 9.180850 37 H 8.314796 9.137362 10.505892 11.136264 10.479683 38 H 10.029640 10.623206 12.008841 12.824243 12.345973 39 H 8.121782 8.175810 9.468001 10.592407 10.558422 40 H 5.868554 6.119260 7.467363 8.466302 8.293176 41 H 2.144730 1.082704 2.149709 3.405266 3.869828 42 H 3.906593 3.402539 2.144764 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166648 1.084405 44 H 2.715348 3.948758 4.877117 4.928621 4.004476 45 H 3.453037 4.474035 5.692958 6.109524 5.407952 46 H 3.322202 3.670055 4.771196 5.480173 5.254117 47 H 4.008766 4.737806 5.665793 5.992556 5.434394 48 H 2.662390 3.192080 3.949811 4.272455 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490725 0.000000 33 H 3.052281 4.158301 0.000000 34 H 4.430689 4.822278 4.808012 0.000000 35 H 2.807479 7.106746 4.793395 3.518982 0.000000 36 H 7.816833 8.631800 8.543906 5.258349 5.204860 37 H 9.100078 8.215035 9.227521 5.649157 6.812123 38 H 10.996732 8.903932 10.812537 7.019693 8.936609 39 H 9.407979 7.081427 9.301261 4.984618 8.066323 40 H 7.091879 6.215526 7.405841 2.731456 5.606555 41 H 3.368343 5.172803 3.972957 3.164630 4.516603 42 H 3.389504 7.965513 4.643233 6.927120 6.047166 43 H 2.133471 8.032176 4.069568 6.551266 4.550163 44 H 2.775166 5.156280 2.734542 3.611920 2.594813 45 H 4.087950 4.572726 3.812827 2.518246 3.038798 46 H 4.258865 7.272890 6.122142 2.676368 3.059561 47 H 4.440084 8.507105 6.783106 3.933826 2.523651 48 H 3.086969 7.800634 5.644938 3.769892 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313710 0.000000 38 H 4.718806 2.461859 0.000000 39 H 6.299279 4.955673 4.297980 0.000000 40 H 4.754518 4.294938 4.956056 2.478383 0.000000 41 H 8.218179 8.812394 10.093368 7.336027 5.439571 42 H 11.075741 12.220206 13.896751 11.572462 9.489812 43 H 9.680644 11.114170 13.085527 11.515927 9.207594 44 H 6.009870 7.058498 8.999832 8.226096 6.039620 45 H 4.786980 5.462546 7.270541 6.585833 4.512243 46 H 5.816186 6.879763 8.452568 6.364835 4.026413 47 H 5.399128 6.987091 8.883180 7.543797 5.151980 48 H 6.713351 8.115240 9.923438 8.071555 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953656 2.529260 0.000000 44 H 4.433282 5.925574 4.483944 0.000000 45 H 4.548287 7.165854 6.054856 1.776250 0.000000 46 H 3.505798 6.443044 6.090443 4.754892 4.373842 47 H 4.904108 6.914510 6.016797 4.936844 4.823152 48 H 3.546369 5.176255 4.590449 4.427819 4.729055 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340529 0.0735365 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5081465910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4707312418 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000093 0.000001 0.000012 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000000372 -0.000001539 2 9 -0.000000293 0.000000102 -0.000000254 3 9 0.000000931 0.000000903 0.000000326 4 8 -0.000000330 0.000000796 0.000000930 5 7 -0.000001605 0.000000903 -0.000000238 6 7 -0.000000554 -0.000000592 0.000001338 7 7 -0.000000920 0.000001059 -0.000000219 8 7 -0.000001543 -0.000000193 0.000000519 9 7 -0.000000164 0.000000483 0.000000250 10 6 -0.000000923 0.000000315 0.000000301 11 6 0.000000190 0.000000908 0.000001119 12 6 0.000000601 -0.000001511 0.000000308 13 6 0.000001218 0.000000831 0.000000033 14 6 -0.000000435 0.000000519 -0.000000891 15 6 0.000000610 0.000000121 -0.000000129 16 6 0.000000290 -0.000001298 -0.000000294 17 6 -0.000000533 -0.000000970 0.000000443 18 6 0.000001497 -0.000001060 -0.000001029 19 6 -0.000000678 0.000000048 -0.000000021 20 6 -0.000000616 0.000000003 -0.000000235 21 6 -0.000000476 -0.000000680 -0.000000238 22 6 -0.000000383 -0.000000109 -0.000000324 23 6 0.000000292 -0.000000080 0.000000334 24 6 0.000000257 0.000000069 0.000000394 25 6 0.000000147 0.000000237 -0.000000133 26 6 0.000000116 -0.000000199 -0.000000055 27 6 0.000000463 0.000000697 -0.000000074 28 6 0.000000260 0.000000400 0.000000868 29 6 0.000000899 0.000000503 -0.000000090 30 6 -0.000000028 0.000000126 0.000000087 31 6 0.000000515 -0.000000401 -0.000000200 32 1 -0.000000954 0.000000730 0.000000871 33 1 -0.000000366 0.000000289 0.000000418 34 1 0.000000612 0.000000010 -0.000000063 35 1 0.000000441 -0.000001195 -0.000000200 36 1 -0.000000397 -0.000000628 -0.000000582 37 1 -0.000000386 -0.000000802 -0.000000146 38 1 -0.000000601 -0.000000333 -0.000000161 39 1 0.000000183 0.000000441 0.000000175 40 1 0.000000319 0.000000154 0.000000078 41 1 0.000000274 0.000000663 0.000000210 42 1 0.000000348 0.000000433 0.000000213 43 1 0.000000253 -0.000000126 -0.000000231 44 1 -0.000000445 -0.000000337 -0.000000282 45 1 -0.000000641 0.000000132 -0.000000105 46 1 0.000000704 -0.000000115 -0.000000301 47 1 0.000000722 -0.000000591 -0.000000604 48 1 0.000000796 -0.000000281 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001605 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 0.000000988 RMS 0.000000266 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned 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= -3.60D-10 DEPred=-3.14D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.58D-04 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00272 0.00318 0.00339 0.00440 0.00671 Eigenvalues --- 0.00964 0.01037 0.01146 0.01428 0.01608 Eigenvalues --- 0.01806 0.01904 0.02062 0.02081 0.02139 Eigenvalues --- 0.02147 0.02164 0.02176 0.02182 0.02184 Eigenvalues --- 0.02193 0.02212 0.02218 0.02225 0.02238 Eigenvalues --- 0.02253 0.02258 0.02270 0.02278 0.02360 Eigenvalues --- 0.02402 0.02457 0.02529 0.02629 0.03399 Eigenvalues --- 0.04473 0.04800 0.05061 0.05161 0.05456 Eigenvalues --- 0.05587 0.05631 0.05865 0.06427 0.06878 Eigenvalues --- 0.07744 0.08110 0.08211 0.09772 0.12919 Eigenvalues --- 0.15357 0.15829 0.15958 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16008 Eigenvalues --- 0.16023 0.16042 0.16083 0.17069 0.18128 Eigenvalues --- 0.19112 0.19722 0.21157 0.22076 0.22416 Eigenvalues --- 0.22946 0.23412 0.23507 0.23600 0.23733 Eigenvalues --- 0.23814 0.23920 0.24661 0.24872 0.24996 Eigenvalues --- 0.25013 0.25121 0.25659 0.25852 0.25984 Eigenvalues --- 0.26730 0.28845 0.29598 0.30431 0.30860 Eigenvalues --- 0.33310 0.33792 0.34431 0.34478 0.34549 Eigenvalues --- 0.34622 0.34722 0.35056 0.35338 0.35417 Eigenvalues --- 0.35422 0.35461 0.35496 0.35504 0.35778 Eigenvalues --- 0.35834 0.35925 0.35957 0.36438 0.36753 Eigenvalues --- 0.38778 0.40828 0.41148 0.41809 0.42500 Eigenvalues --- 0.43165 0.44856 0.45507 0.45571 0.46693 Eigenvalues --- 0.46918 0.47156 0.47448 0.47689 0.47838 Eigenvalues --- 0.48208 0.48320 0.49852 0.50934 0.51847 Eigenvalues --- 0.53514 0.54033 0.54651 0.57603 0.58376 Eigenvalues --- 0.62075 0.64232 1.26680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-6.82343586D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72438149D-03 Quartic linear search produced a step of 0.24732. Iteration 1 RMS(Cart)= 0.00003539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00001 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 -0.00000 3.24200 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 -0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 -0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 -0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 -0.00000 0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78417 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96239 0.00000 -0.00000 0.00000 0.00000 1.96239 A9 2.01405 0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91236 0.00000 0.00000 -0.00000 -0.00000 1.91236 A17 1.85489 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A20 1.89999 -0.00000 -0.00000 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0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 -0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10751 0.00000 0.00000 0.00000 0.00000 2.10751 A64 2.07927 0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 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0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13381 -0.00000 0.00000 -0.00001 -0.00000 3.13380 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D123 -0.00785 -0.00000 0.00000 -0.00001 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.125579D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989583 7.932639 6.655184 2 9 0 -2.048468 10.786305 2.831775 3 9 0 2.369603 9.510110 -0.033293 4 8 0 1.063259 8.401860 4.432458 5 7 0 1.116145 11.122820 5.115059 6 7 0 2.082032 10.826799 6.007310 7 7 0 2.796581 12.409256 4.554827 8 7 0 -0.504003 7.371615 6.474161 9 7 0 3.790336 4.335409 11.992567 10 6 0 3.063882 11.625431 5.630522 11 6 0 1.562589 12.059130 4.254265 12 6 0 -0.124558 10.393489 5.118204 13 6 0 -0.076261 9.167868 4.167944 14 6 0 -1.366546 8.305719 4.350756 15 6 0 -1.345543 7.084240 3.427050 16 6 0 -1.491307 7.859238 5.778568 17 6 0 -2.204444 7.262017 8.025253 18 6 0 -0.879862 7.033821 7.754582 19 6 0 3.001856 4.798005 11.275764 20 6 0 0.115786 6.469313 8.673833 21 6 0 -0.119517 6.405060 10.053569 22 6 0 0.820925 5.856519 10.908811 23 6 0 2.028332 5.364751 10.395356 24 6 0 2.278072 5.434346 9.019393 25 6 0 1.328962 5.981734 8.171405 26 6 0 0.036602 9.654009 2.730889 27 6 0 1.163766 9.344284 1.971468 28 6 0 1.277967 9.821988 0.674985 29 6 0 0.301323 10.612581 0.089018 30 6 0 -0.827803 10.929841 0.836442 31 6 0 -0.939409 10.449646 2.130134 32 1 0 4.007906 11.647194 6.157412 33 1 0 0.960233 12.445453 3.443387 34 1 0 0.944311 8.018625 5.319610 35 1 0 -2.230684 8.930518 4.106701 36 1 0 -2.751802 7.052548 8.932890 37 1 0 -1.038799 6.806321 10.468503 38 1 0 0.634388 5.812921 11.976589 39 1 0 3.214965 5.056709 8.623770 40 1 0 1.516911 6.032065 7.104669 41 1 0 1.949477 8.739815 2.406812 42 1 0 0.429815 10.968782 -0.926737 43 1 0 -1.624428 11.544393 0.431906 44 1 0 -0.941887 11.060897 4.837148 45 1 0 -0.279924 10.058392 6.145526 46 1 0 -0.449791 6.490495 3.621294 47 1 0 -2.227586 6.459927 3.592005 48 1 0 -1.333179 7.398113 2.380221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714643 5.418177 0.000000 4 O 4.646095 4.234455 4.783063 0.000000 5 N 5.422752 3.916810 5.538729 2.805773 0.000000 6 N 5.875132 5.210249 6.189124 3.065679 1.347842 7 N 7.611260 5.392344 5.444098 4.367906 2.189210 8 N 2.554530 5.226133 7.428172 2.772411 4.306225 9 N 9.348531 12.634311 13.168802 9.007121 10.025985 10 C 7.164570 5.888398 6.085673 3.978600 2.076535 11 C 6.596559 4.084519 5.052913 3.695498 1.347944 12 C 4.077556 3.013883 5.791297 2.418210 1.439193 13 C 4.024872 2.879980 4.873375 1.398300 2.478042 14 C 2.843206 2.987579 5.884663 2.433079 3.831967 15 C 3.720684 3.814937 5.626823 2.923918 5.021893 16 C 1.737432 4.190673 7.170059 2.938070 4.229660 17 C 1.715595 6.278308 9.534989 4.988517 5.865266 18 C 2.543123 6.299271 8.794432 4.084575 5.260327 19 C 8.189813 11.518093 12.267782 7.973504 9.028482 20 C 3.982409 7.579582 9.494219 4.756228 5.943124 21 C 4.703169 8.664322 10.843516 6.081369 6.940677 22 C 6.076478 9.888110 11.639449 6.962803 7.835091 23 C 6.764792 10.159789 11.227520 6.761032 7.865684 24 C 6.291195 9.254677 9.928311 5.596596 6.996616 25 C 4.975418 7.937417 8.991632 4.461763 5.984757 26 C 5.246046 2.374824 3.619987 2.348881 3.001180 27 C 6.417183 3.624638 2.345338 2.637184 3.612149 28 C 7.585802 4.080052 1.338131 4.022619 4.629536 29 C 7.818355 3.615856 2.346952 4.932880 5.117164 30 C 6.893059 2.343497 3.604925 4.785200 4.703481 31 C 5.569076 1.354863 4.063583 3.674888 3.686223 32 H 7.937918 6.962805 6.751000 4.709417 3.118293 33 H 6.803100 3.489860 4.763389 4.164075 2.137324 34 H 4.155318 4.775574 5.736686 0.973682 3.115669 35 H 2.840150 2.258890 6.215957 3.351962 4.126043 36 H 2.453375 7.187436 10.614182 6.052208 6.789990 37 H 4.428945 8.670601 11.367295 6.587733 7.206616 38 H 6.778180 10.749879 12.685325 7.987518 8.689518 39 H 7.116370 9.699444 9.772010 5.778146 7.315313 40 H 4.911486 7.319314 7.985887 3.600339 5.480415 41 H 6.564640 4.511350 2.593063 2.236703 3.702399 42 H 8.854149 4.505729 2.586260 5.975894 6.082604 43 H 7.323770 2.552230 4.506329 5.753572 5.442461 44 H 4.157440 2.306826 6.090329 3.354826 2.077634 45 H 3.481498 3.826036 6.745251 2.735478 2.035652 46 H 4.211272 4.651139 5.515711 2.569168 5.112917 47 H 3.483186 4.396315 6.601557 3.912432 5.936565 48 H 4.615700 3.492189 4.898590 3.310906 5.229910 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340948 6.321038 0.000000 9 N 8.993318 11.022457 7.623169 0.000000 10 C 1.320534 1.357554 5.615735 9.702978 0.000000 11 C 2.204909 1.317445 5.583147 11.157959 2.082320 12 C 2.418120 3.593572 3.333815 9.964116 3.456341 13 C 3.285354 4.348505 2.954340 9.976371 4.247263 14 C 4.581780 5.849127 2.474951 10.037634 5.682163 15 C 5.693221 6.839947 3.174218 10.358639 6.702293 16 C 4.650537 6.370729 1.302458 8.884083 5.912349 17 C 5.929051 7.971711 2.304213 7.761573 7.247715 18 C 5.119811 7.256030 1.376536 6.859497 6.414641 19 C 8.059097 10.155998 6.478419 1.161681 8.859252 20 C 5.473953 7.709462 2.456999 5.391647 6.673722 21 C 6.385202 8.648130 3.727495 4.830126 7.546498 22 C 7.093574 9.338881 4.870017 3.507949 8.134589 23 C 7.006554 9.182976 5.080944 2.591387 7.935497 24 C 6.179776 8.297625 4.239240 3.512032 7.101512 25 C 5.359579 7.519747 2.858700 4.834256 6.427857 26 C 4.036602 4.305301 4.417427 11.320632 4.632364 27 C 4.396485 4.328265 5.191062 11.506960 4.711979 28 C 5.485422 4.904418 6.542949 12.825842 5.567696 29 C 6.184093 5.421975 7.205724 13.902180 6.274223 30 C 5.934276 5.399186 6.674556 13.757648 6.213877 31 C 4.929893 4.865884 5.341762 12.530841 5.446239 32 H 2.098706 2.148564 6.224004 9.357274 1.081327 33 H 3.232982 2.146807 6.088794 12.119026 3.143459 34 H 3.106957 4.826328 1.961943 8.135988 4.195032 35 H 5.080129 6.129912 3.319107 10.934102 6.133270 36 H 6.794847 8.868276 3.346603 7.716478 8.101794 37 H 6.768019 9.004143 4.069438 5.634601 7.966296 38 H 7.928868 10.162149 5.831139 3.484724 8.942051 39 H 6.436097 8.413757 4.879583 3.492867 7.220143 40 H 4.951064 6.986259 2.505200 5.651430 5.987651 41 H 4.163732 4.335476 4.943163 10.708607 4.467772 42 H 7.129585 6.141993 8.281601 14.906481 7.096981 43 H 6.733344 6.106700 7.428074 14.660765 7.000887 44 H 3.250871 3.984208 4.059847 10.900741 4.122417 45 H 2.487647 4.185901 2.716060 9.138241 3.728522 46 H 5.559382 6.814847 2.986329 9.628151 6.538383 47 H 6.593640 7.846260 3.479761 10.549807 7.670568 48 H 6.047754 6.848020 4.177150 11.314936 6.911498 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324556 1.551603 0.000000 14 C 4.762062 2.547606 1.562548 0.000000 15 C 5.821602 3.911769 2.549806 1.531563 0.000000 16 C 5.411919 2.954068 2.511768 1.501186 2.480222 17 C 7.170996 4.752156 4.800028 3.910667 4.681109 18 C 6.593293 4.336859 4.250165 3.666145 4.352807 19 C 10.202787 8.888164 8.893347 8.907454 9.258999 20 C 7.271305 5.300889 5.255675 4.925312 5.481090 21 C 8.272237 6.345504 6.501966 6.139191 6.773121 22 C 9.127181 7.416817 7.563681 7.334283 7.885279 23 C 9.096407 7.600755 7.594319 7.530716 7.930760 24 C 8.191833 6.751667 6.558859 6.582112 6.864913 25 C 7.234176 5.558628 5.306016 5.221497 5.556743 26 C 3.230157 2.504411 1.521249 2.531932 2.999780 27 C 3.569399 3.558448 2.528497 3.625204 3.677384 28 C 4.230491 4.694239 3.802968 4.775334 4.685289 29 C 4.586130 5.051939 4.343663 5.125018 5.128725 30 C 4.320970 4.372152 3.842951 4.418898 4.665614 31 C 3.655456 3.097692 2.557469 3.116092 3.629448 32 H 3.125898 4.441732 5.175467 6.581352 7.545518 33 H 1.081481 2.862226 3.513099 4.834730 5.836050 34 H 4.224086 2.612092 1.920589 2.522135 3.114208 35 H 4.919238 2.756663 2.168322 1.093924 2.157346 36 H 8.097491 5.711054 5.859847 4.948265 5.682679 37 H 8.542597 6.506098 6.797089 6.307332 7.053608 38 H 9.975519 8.282214 8.528519 8.268683 8.867412 39 H 8.417649 7.205736 6.898420 7.057264 7.205207 40 H 6.667263 5.065815 4.582119 4.589975 4.777613 41 H 3.818458 3.793139 2.718167 3.868251 3.826091 42 H 5.414316 6.097507 5.427262 6.178248 6.098937 43 H 5.003245 5.053274 4.690701 5.090471 5.379743 44 H 2.758373 1.091995 2.186481 2.829826 4.238528 45 H 3.312804 1.091705 2.178380 2.733827 4.167881 46 H 5.954831 4.192836 2.758021 2.160462 1.092078 47 H 6.793754 4.714332 3.506117 2.173486 1.093150 48 H 5.798499 4.234335 2.812086 2.169762 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731677 6.613830 5.697836 0.000000 20 C 3.591268 2.536239 1.467994 4.229978 0.000000 21 C 4.719330 3.032386 2.501761 3.717439 1.401130 22 C 5.972997 4.409443 3.771986 2.451850 2.422367 23 C 6.318628 5.208973 4.268146 1.429709 2.800273 24 C 5.530938 4.941826 3.759071 2.453570 2.421993 25 C 4.147844 3.761043 2.481840 3.719790 1.400701 26 C 3.852799 6.226894 5.739580 10.265885 6.742933 27 C 4.873272 7.233878 6.554316 10.517469 7.367864 28 C 6.129260 8.526845 7.908905 11.857011 8.750581 29 C 6.570038 8.971565 8.541873 12.893621 9.534157 30 C 5.856061 8.187007 7.939921 12.698235 9.067049 31 C 4.508423 6.820097 6.580716 11.450640 7.731525 32 H 6.688309 7.830192 6.908287 8.609358 6.949203 33 H 5.700569 7.607673 7.159477 11.135431 7.986545 34 H 2.483603 4.219907 3.197895 7.076839 3.786506 35 H 2.118834 4.259065 4.327726 9.790434 5.694045 36 H 3.491324 1.080409 2.211995 6.608828 2.937743 37 H 4.827928 2.745151 2.728073 4.583874 2.160435 38 H 6.864508 5.076604 4.648537 2.669478 3.407051 39 H 6.172386 5.881463 4.629478 2.673091 3.406298 40 H 3.761181 4.026008 2.677764 4.596303 2.148630 41 H 4.897260 7.141837 6.286033 9.762361 6.913260 42 H 7.636824 10.040795 9.621043 13.913839 10.607298 43 H 6.494989 8.736938 8.632568 13.583281 9.834335 44 H 3.382123 5.117573 4.973189 9.809827 6.076304 45 H 2.537398 3.880318 3.478077 8.047428 4.407995 46 H 2.758993 4.803011 4.190970 8.565589 5.084140 47 H 2.698377 4.505283 4.412795 9.441886 5.596111 48 H 3.433133 5.713494 5.405733 10.231509 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412434 2.786965 2.411586 1.385470 0.000000 26 C 8.012595 9.050663 9.006041 7.897786 6.689919 27 C 8.695183 9.599903 9.356604 8.136494 7.055016 28 C 10.078997 10.984763 10.719870 9.480546 8.422972 29 C 10.824630 11.830386 11.693712 10.510626 9.371540 30 C 10.292266 11.397786 11.423685 10.334777 9.106980 31 C 8.933740 10.062840 10.147785 9.108639 7.848866 32 H 7.726294 8.140304 7.832494 7.055689 6.582579 33 H 9.019241 9.958213 9.980333 9.054511 8.016844 34 H 5.113285 5.994088 5.829352 4.705933 3.525566 35 H 6.797073 8.064148 8.390536 7.529053 6.155341 36 H 2.933272 4.254307 5.276092 5.284477 4.287090 37 H 1.085477 2.134144 3.389803 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871739 39 H 3.870548 3.404781 2.154415 1.084848 2.148793 40 H 3.393086 3.871267 3.396393 2.145414 1.084336 41 H 8.258614 9.048260 8.672607 7.400022 6.420482 42 H 11.903631 12.898387 12.733822 11.531328 10.414187 43 H 11.011535 12.169519 12.280105 11.238644 9.978253 44 H 7.040181 8.188904 8.494819 7.714751 6.486287 45 H 5.352136 6.446433 6.739390 6.015336 4.828234 46 H 6.441315 7.424591 7.300433 6.139720 4.911854 47 H 6.796968 7.949413 8.099249 7.128065 5.817956 48 H 7.831947 8.930483 8.926181 7.808721 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725467 2.394184 1.384443 32 H 5.611159 5.560095 6.390692 7.185722 7.225746 33 H 3.025377 3.438783 3.827215 3.878838 3.505755 34 H 3.193728 3.607713 4.993595 5.873767 5.631551 35 H 2.748978 4.031465 4.988188 5.038072 4.081662 36 H 7.280633 8.309340 9.596970 10.010469 9.180831 37 H 8.314835 9.137404 10.505933 11.136303 10.479720 38 H 10.029670 10.623240 12.008875 12.824275 12.346002 39 H 8.121774 8.175809 9.468000 10.592404 10.558416 40 H 5.868539 6.119253 7.467358 8.466294 8.293164 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144764 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715345 3.948754 4.877115 4.928621 4.004478 45 H 3.453036 4.474030 5.692954 6.109522 5.407954 46 H 3.322231 3.670095 4.771239 5.480213 5.254149 47 H 4.008769 4.737819 5.665807 5.992565 5.434395 48 H 2.662393 3.192083 3.949821 4.272471 3.887385 31 32 33 34 35 31 C 0.000000 32 H 6.490687 0.000000 33 H 3.052297 4.158300 0.000000 34 H 4.430691 4.822244 4.808043 0.000000 35 H 2.807482 7.106739 4.793402 3.518990 0.000000 36 H 7.816811 8.631784 8.543844 5.258360 5.204848 37 H 9.100115 8.215156 9.227578 5.649203 6.812145 38 H 10.996760 8.904054 10.812594 7.019726 8.936621 39 H 9.407970 7.081396 9.301276 4.984605 8.066313 40 H 7.091863 6.215467 7.405837 2.731433 5.606541 41 H 3.368343 5.172716 3.973015 3.164628 4.516606 42 H 3.389504 7.965434 4.643262 6.927120 6.047170 43 H 2.133472 8.032134 4.069570 6.551268 4.550166 44 H 2.775168 5.156286 2.734525 3.611915 2.594815 45 H 4.087954 4.572736 3.812821 2.518241 3.038810 46 H 4.258891 7.272860 6.122201 2.676374 3.059560 47 H 4.440082 8.507080 6.783126 3.933839 2.523637 48 H 3.086981 7.800580 5.644971 3.769881 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313679 0.000000 38 H 4.718799 2.461854 0.000000 39 H 6.299305 4.955672 4.297980 0.000000 40 H 4.754544 4.294939 4.956055 2.478382 0.000000 41 H 8.218187 8.812437 10.093405 7.336028 5.439567 42 H 11.075731 12.220245 13.896783 11.572461 9.489807 43 H 9.680619 11.114206 13.085555 11.515920 9.207580 44 H 6.009805 7.058538 8.999862 8.226068 6.039577 45 H 4.786928 5.462599 7.270578 6.585802 4.512193 46 H 5.816203 6.879749 8.452545 6.364822 4.026410 47 H 5.399172 6.987090 8.883174 7.543809 5.152003 48 H 6.713373 8.115243 9.923429 8.071536 5.684145 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953656 2.529259 0.000000 44 H 4.433277 5.925574 4.483948 0.000000 45 H 4.548281 7.165852 6.054861 1.776249 0.000000 46 H 3.505836 6.443085 6.090472 4.754895 4.373841 47 H 4.904123 6.914520 6.016795 4.936834 4.823153 48 H 3.546364 5.176272 4.590468 4.427819 4.729053 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340545 0.0735362 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087614563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713460851 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000049 0.000004 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001169 -0.000000380 -0.000001123 2 9 -0.000000099 -0.000000222 -0.000000155 3 9 0.000000979 0.000000815 0.000000285 4 8 -0.000000185 0.000000224 0.000000810 5 7 -0.000001874 0.000001508 -0.000001129 6 7 0.000000657 -0.000000035 0.000001134 7 7 -0.000000355 0.000000977 0.000000119 8 7 -0.000001605 -0.000000011 -0.000000460 9 7 -0.000000235 0.000000370 0.000000404 10 6 -0.000000821 0.000000186 0.000001181 11 6 -0.000000642 -0.000000032 0.000001419 12 6 -0.000000489 -0.000000900 0.000000306 13 6 0.000000875 0.000000632 0.000000479 14 6 -0.000000391 -0.000000363 -0.000001004 15 6 0.000000466 -0.000000060 -0.000000481 16 6 0.000002178 -0.000000995 0.000000311 17 6 -0.000000028 -0.000001260 0.000000217 18 6 0.000000983 -0.000000350 -0.000000820 19 6 -0.000000238 0.000000042 -0.000000050 20 6 -0.000000524 -0.000000149 -0.000000329 21 6 -0.000000497 -0.000000371 -0.000000348 22 6 -0.000000455 -0.000000259 -0.000000224 23 6 0.000000007 0.000000036 0.000000352 24 6 0.000000206 0.000000167 0.000000053 25 6 0.000000010 0.000000091 -0.000000119 26 6 -0.000000225 -0.000000296 -0.000000403 27 6 0.000000368 0.000000471 0.000000078 28 6 0.000000265 0.000000643 0.000000610 29 6 0.000000835 0.000000434 -0.000000069 30 6 0.000000087 -0.000000009 0.000000093 31 6 0.000000373 -0.000000080 0.000000081 32 1 -0.000000881 0.000000830 0.000000865 33 1 -0.000000578 0.000000252 0.000000224 34 1 0.000000348 -0.000000102 -0.000000088 35 1 0.000000561 -0.000000467 -0.000000333 36 1 -0.000000238 -0.000000830 -0.000000672 37 1 -0.000000431 -0.000000761 -0.000000286 38 1 -0.000000575 -0.000000378 -0.000000074 39 1 0.000000192 0.000000447 0.000000201 40 1 0.000000307 0.000000162 0.000000141 41 1 0.000000433 0.000000639 0.000000287 42 1 0.000000406 0.000000421 0.000000190 43 1 0.000000242 -0.000000105 -0.000000145 44 1 -0.000000348 -0.000000099 -0.000000162 45 1 -0.000000492 0.000000004 -0.000000191 46 1 0.000000912 -0.000000023 -0.000000217 47 1 0.000000851 -0.000000568 -0.000000544 48 1 0.000000835 -0.000000246 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002178 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 0.000001599 RMS 0.000000220 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.25D-10 DEPred=-1.13D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.13D-04 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00226 0.00307 0.00328 0.00426 0.00682 Eigenvalues --- 0.00945 0.01035 0.01116 0.01477 0.01614 Eigenvalues --- 0.01807 0.01913 0.02062 0.02082 0.02139 Eigenvalues --- 0.02147 0.02165 0.02169 0.02182 0.02185 Eigenvalues --- 0.02192 0.02213 0.02219 0.02226 0.02239 Eigenvalues --- 0.02252 0.02260 0.02270 0.02272 0.02366 Eigenvalues --- 0.02401 0.02463 0.02517 0.02622 0.03382 Eigenvalues --- 0.04492 0.04800 0.05041 0.05204 0.05512 Eigenvalues --- 0.05595 0.05630 0.05902 0.06404 0.06936 Eigenvalues --- 0.07819 0.08125 0.08390 0.09797 0.12958 Eigenvalues --- 0.15316 0.15818 0.15968 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16029 0.16033 0.16102 0.17039 0.18118 Eigenvalues --- 0.19195 0.19689 0.20714 0.22047 0.22418 Eigenvalues --- 0.22948 0.23278 0.23516 0.23632 0.23705 Eigenvalues --- 0.23878 0.23938 0.24567 0.24868 0.25001 Eigenvalues --- 0.25060 0.25158 0.25551 0.25773 0.25885 Eigenvalues --- 0.26749 0.28853 0.29541 0.30784 0.31337 Eigenvalues --- 0.33272 0.33838 0.34428 0.34481 0.34571 Eigenvalues --- 0.34721 0.34744 0.34964 0.35338 0.35418 Eigenvalues --- 0.35424 0.35462 0.35500 0.35520 0.35779 Eigenvalues --- 0.35851 0.35959 0.35986 0.36118 0.36577 Eigenvalues --- 0.38892 0.40964 0.41040 0.41822 0.42481 Eigenvalues --- 0.43128 0.44949 0.45501 0.45561 0.46699 Eigenvalues --- 0.46926 0.47147 0.47613 0.47773 0.47850 Eigenvalues --- 0.48237 0.48330 0.49830 0.51054 0.52527 Eigenvalues --- 0.53528 0.54040 0.54593 0.57620 0.59512 Eigenvalues --- 0.62239 0.66197 1.26681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.51732368D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25975269D-03 Quartic linear search produced a step of 0.10988. Iteration 1 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24200 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 -0.00000 0.00000 0.00000 2.54705 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46129 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96239 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91236 -0.00000 -0.00000 -0.00000 -0.00000 1.91236 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A20 1.89999 0.00000 -0.00000 0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86847 0.00000 -0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 -0.00000 0.00000 0.00000 1.90543 A26 1.92635 -0.00000 0.00000 -0.00001 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 0.00000 1.88711 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90900 0.00000 -0.00000 0.00000 0.00000 1.90900 A32 1.89275 0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 -0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 0.00000 -0.00000 1.92787 A43 2.11160 0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07455 0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09635 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10751 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 -0.00000 0.00000 0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09639 A66 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 -0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D2 3.13028 -0.00000 0.00000 -0.00001 -0.00000 3.13027 D3 0.00785 0.00000 -0.00000 0.00000 0.00000 0.00785 D4 -3.10851 -0.00000 -0.00000 -0.00001 -0.00001 -3.10852 D5 1.17168 0.00000 -0.00000 0.00001 0.00001 1.17169 D6 -0.94570 -0.00000 -0.00000 0.00001 0.00001 -0.94570 D7 -3.04307 0.00000 -0.00000 0.00001 0.00001 -3.04305 D8 0.00975 0.00000 -0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 -0.00000 -0.00001 -0.00001 3.06966 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06208 0.00000 0.00000 0.00001 0.00001 -3.06207 D13 0.08157 0.00000 0.00000 0.00000 0.00001 0.08158 D14 -1.59788 0.00000 0.00000 0.00000 0.00001 -1.59788 D15 2.54294 0.00000 0.00001 0.00000 0.00001 2.54295 D16 0.49276 0.00000 0.00001 0.00000 0.00001 0.49277 D17 1.44373 -0.00000 0.00000 -0.00001 -0.00000 1.44372 D18 -0.69863 -0.00000 0.00000 -0.00001 -0.00000 -0.69863 D19 -2.74881 0.00000 0.00000 -0.00001 -0.00000 -2.74881 D20 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D22 -0.00234 0.00000 -0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00853 -0.00000 0.00000 -0.00000 -0.00000 0.00853 D25 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13766 0.00000 -0.00000 0.00001 0.00000 -3.13766 D28 0.01338 0.00000 -0.00000 0.00000 0.00000 0.01338 D29 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14087 D30 0.88566 0.00000 0.00000 -0.00000 -0.00000 0.88566 D31 3.00944 0.00000 0.00000 -0.00000 -0.00000 3.00944 D32 -1.15990 -0.00000 0.00000 -0.00001 -0.00001 -1.15990 D33 3.01983 0.00000 0.00000 -0.00000 -0.00000 3.01983 D34 -1.13957 0.00000 0.00000 -0.00000 -0.00000 -1.13957 D35 0.97427 -0.00000 0.00000 -0.00001 -0.00001 0.97427 D36 -1.16880 0.00000 0.00000 -0.00000 -0.00000 -1.16880 D37 0.95499 0.00000 0.00000 -0.00000 -0.00000 0.95498 D38 3.06883 -0.00000 0.00000 -0.00001 -0.00001 3.06882 D39 -1.01890 0.00000 0.00000 -0.00000 0.00000 -1.01890 D40 1.10532 -0.00000 0.00000 -0.00000 -0.00000 1.10532 D41 -3.11269 -0.00000 0.00000 -0.00000 -0.00000 -3.11269 D42 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 -0.00000 0.00000 -0.00000 -0.00000 -1.01444 D44 1.05074 -0.00000 0.00000 -0.00000 -0.00000 1.05074 D45 1.04333 0.00000 0.00000 -0.00000 -0.00000 1.04332 D46 -3.11564 -0.00000 0.00000 -0.00000 -0.00000 -3.11564 D47 -1.05046 -0.00000 0.00000 -0.00000 -0.00000 -1.05047 D48 -0.03800 -0.00000 -0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 -0.00000 0.00000 0.00000 3.13868 D50 2.03993 0.00000 -0.00000 0.00001 0.00000 2.03994 D51 -1.06657 0.00000 -0.00000 0.00000 0.00000 -1.06657 D52 -2.13566 0.00000 -0.00000 0.00000 0.00000 -2.13566 D53 1.04102 0.00000 -0.00000 0.00000 0.00000 1.04102 D54 0.99650 -0.00000 0.00000 -0.00001 -0.00000 0.99650 D55 3.09551 -0.00000 0.00000 -0.00001 -0.00001 3.09551 D56 -1.08989 0.00000 0.00000 -0.00001 -0.00000 -1.08989 D57 -1.13171 0.00000 0.00000 -0.00000 -0.00000 -1.13172 D58 0.96729 -0.00000 0.00000 -0.00001 -0.00000 0.96729 D59 3.06508 0.00000 0.00000 -0.00000 -0.00000 3.06508 D60 3.07720 -0.00000 0.00000 -0.00001 -0.00000 3.07720 D61 -1.10698 -0.00000 0.00000 -0.00001 -0.00000 -1.10698 D62 0.99081 -0.00000 0.00000 -0.00001 -0.00000 0.99081 D63 2.36183 0.00000 -0.00001 0.00000 -0.00000 2.36182 D64 -0.79164 -0.00000 -0.00000 -0.00001 -0.00001 -0.79165 D65 -1.78414 -0.00000 -0.00001 -0.00000 -0.00001 -1.78414 D66 1.34558 -0.00000 -0.00000 -0.00001 -0.00001 1.34557 D67 0.30012 0.00000 -0.00001 0.00000 -0.00001 0.30012 D68 -2.85334 -0.00000 -0.00000 -0.00001 -0.00001 -2.85335 D69 -0.01351 -0.00000 0.00000 -0.00000 -0.00000 -0.01351 D70 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D71 3.10043 0.00000 0.00000 0.00000 0.00001 3.10043 D72 -0.02745 0.00000 0.00000 0.00001 0.00001 -0.02744 D73 2.87451 0.00000 0.00001 0.00005 0.00005 2.87456 D74 -0.26750 0.00000 0.00001 0.00005 0.00006 -0.26745 D75 -0.28148 0.00000 0.00001 0.00005 0.00005 -0.28142 D76 2.85970 0.00000 0.00001 0.00005 0.00005 2.85975 D77 3.12869 -0.00000 0.00000 0.00000 0.00000 3.12869 D78 -0.03516 0.00000 0.00000 0.00000 0.00001 -0.03515 D79 -0.01249 -0.00000 0.00000 0.00000 0.00000 -0.01249 D80 3.10685 0.00000 0.00000 0.00000 0.00001 3.10686 D81 -3.13189 -0.00000 -0.00000 -0.00000 -0.00000 -3.13190 D82 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00364 D83 0.00929 -0.00000 -0.00000 -0.00000 -0.00000 0.00929 D84 -3.13836 0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 0.00000 -0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 -0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 -0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00997 0.00000 -0.00000 -0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 -0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 -0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10973 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02520 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10741 0.00000 -0.00000 0.00000 0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D111 0.01285 0.00000 -0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D115 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13832 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-4.063203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932663 6.655192 2 9 0 -2.048464 10.786312 2.831776 3 9 0 2.369593 9.510082 -0.033299 4 8 0 1.063261 8.401871 4.432469 5 7 0 1.116148 11.122833 5.115055 6 7 0 2.082034 10.826809 6.007308 7 7 0 2.796597 12.409250 4.554814 8 7 0 -0.504006 7.371621 6.474168 9 7 0 3.790337 4.335393 11.992555 10 6 0 3.063891 11.625430 5.630515 11 6 0 1.562601 12.059133 4.254256 12 6 0 -0.124556 10.393505 5.118201 13 6 0 -0.076259 9.167879 4.167950 14 6 0 -1.366544 8.305730 4.350763 15 6 0 -1.345539 7.084247 3.427062 16 6 0 -1.491306 7.859253 5.778576 17 6 0 -2.204446 7.262033 8.025261 18 6 0 -0.879865 7.033828 7.754588 19 6 0 3.001856 4.797991 11.275755 20 6 0 0.115781 6.469314 8.673836 21 6 0 -0.119543 6.405001 10.053566 22 6 0 0.820900 5.856455 10.908803 23 6 0 2.028331 5.364743 10.395351 24 6 0 2.278092 5.434397 9.019395 25 6 0 1.328980 5.981788 8.171411 26 6 0 0.036602 9.654008 2.730891 27 6 0 1.163763 9.344275 1.971468 28 6 0 1.277960 9.821968 0.674981 29 6 0 0.301314 10.612555 0.089009 30 6 0 -0.827809 10.929824 0.836436 31 6 0 -0.939409 10.449642 2.130133 32 1 0 4.007915 11.647188 6.157406 33 1 0 0.960249 12.445456 3.443374 34 1 0 0.944311 8.018633 5.319620 35 1 0 -2.230681 8.930527 4.106705 36 1 0 -2.751806 7.052573 8.932899 37 1 0 -1.038845 6.806214 10.468501 38 1 0 0.634345 5.812810 11.976577 39 1 0 3.215003 5.056803 8.623773 40 1 0 1.516946 6.032165 7.104681 41 1 0 1.949474 8.739808 2.406814 42 1 0 0.429801 10.968746 -0.926749 43 1 0 -1.624434 11.544373 0.431897 44 1 0 -0.941883 11.060913 4.837139 45 1 0 -0.279926 10.058415 6.145525 46 1 0 -0.449784 6.490506 3.621308 47 1 0 -2.227579 6.459931 3.592021 48 1 0 -1.333177 7.398115 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646093 4.234455 4.783066 0.000000 5 N 5.422750 3.916808 5.538740 2.805772 0.000000 6 N 5.875127 5.210246 6.189134 3.065671 1.347843 7 N 7.611259 5.392347 5.444106 4.367895 2.189211 8 N 2.554529 5.226135 7.428170 2.772413 4.306237 9 N 9.348534 12.634312 13.168792 9.007113 10.025998 10 C 7.164566 5.888398 6.085683 3.978588 2.076536 11 C 6.596560 4.084522 5.052923 3.695493 1.347944 12 C 4.077555 3.013878 5.791301 2.418210 1.439193 13 C 4.024870 2.879980 4.873375 1.398300 2.478041 14 C 2.843206 2.987578 5.884656 2.433078 3.831967 15 C 3.720686 3.814939 5.626809 2.923917 5.021892 16 C 1.737433 4.190672 7.170053 2.938069 4.229661 17 C 1.715596 6.278308 9.534985 4.988516 5.865272 18 C 2.543124 6.299273 8.794429 4.084575 5.260339 19 C 8.189816 11.518094 12.267772 7.973497 9.028496 20 C 3.982410 7.579585 9.494216 4.756227 5.943139 21 C 4.703171 8.664345 10.843531 6.081385 6.940732 22 C 6.076480 9.888130 11.639460 6.962814 7.835140 23 C 6.764795 10.159791 11.227513 6.761026 7.865698 24 C 6.291198 9.254659 9.928285 5.596571 6.996591 25 C 4.975420 7.937398 8.991607 4.461737 5.984726 26 C 5.246041 2.374825 3.619987 2.348881 3.001184 27 C 6.417178 3.624639 2.345338 2.637186 3.612156 28 C 7.585795 4.080052 1.338132 4.022622 4.629545 29 C 7.818347 3.615856 2.346953 4.932882 5.117174 30 C 6.893051 2.343497 3.604925 4.785201 4.703489 31 C 5.569070 1.354863 4.063583 3.674888 3.686226 32 H 7.937911 6.962805 6.751011 4.709403 3.118294 33 H 6.803104 3.489867 4.763395 4.164072 2.137323 34 H 4.155316 4.775575 5.736687 0.973682 3.115675 35 H 2.840149 2.258890 6.215950 3.351962 4.126044 36 H 2.453374 7.187433 10.614178 6.052206 6.789994 37 H 4.428949 8.670645 11.367329 6.587766 7.206704 38 H 6.778182 10.749910 12.685346 7.987538 8.689589 39 H 7.116372 9.699412 9.771965 5.778106 7.315259 40 H 4.911489 7.319275 7.985842 3.600285 5.480342 41 H 6.564637 4.511350 2.593063 2.236706 3.702405 42 H 8.854140 4.505729 2.586261 5.975897 6.082616 43 H 7.323761 2.552230 4.506329 5.753573 5.442468 44 H 4.157443 2.306818 6.090329 3.354826 2.077634 45 H 3.481496 3.826028 6.745256 2.735480 2.035651 46 H 4.211275 4.651139 5.515694 2.569164 5.112913 47 H 3.483188 4.396320 6.601542 3.912430 5.936565 48 H 4.615701 3.492193 4.898576 3.310909 5.229912 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340954 6.321044 0.000000 9 N 8.993329 11.022462 7.623166 0.000000 10 C 1.320534 1.357554 5.615739 9.702985 0.000000 11 C 2.204909 1.317445 5.583157 11.157968 2.082320 12 C 2.418120 3.593573 3.333828 9.964128 3.456341 13 C 3.285349 4.348500 2.954344 9.976369 4.247257 14 C 4.581776 5.849124 2.474951 10.037629 5.682158 15 C 5.693214 6.839939 3.174211 10.358623 6.702284 16 C 4.650534 6.370728 1.302457 8.884080 5.912345 17 C 5.929053 7.971717 2.304213 7.761577 7.247717 18 C 5.119818 7.256037 1.376535 6.859497 6.414647 19 C 8.059109 10.156005 6.478416 1.161681 8.859260 20 C 5.473965 7.709472 2.456998 5.391648 6.673731 21 C 6.385259 8.648187 3.727500 4.830126 7.546555 22 C 7.093626 9.338933 4.870020 3.507949 8.134642 23 C 7.006566 9.182983 5.080942 2.591387 7.935505 24 C 6.179742 8.297585 4.239232 3.512033 7.101470 25 C 5.359539 7.519703 2.858690 4.834256 6.427811 26 C 4.036603 4.305302 4.417428 11.320628 4.632364 27 C 4.396490 4.328267 5.191061 11.506953 4.711982 28 C 5.485430 4.904426 6.542948 12.825834 5.567705 29 C 6.184102 5.421989 7.205723 13.902174 6.274236 30 C 5.934283 5.399199 6.674555 13.757645 6.213887 31 C 4.929894 4.865889 5.341762 12.530838 5.446243 32 H 2.098706 2.148565 6.224005 9.357278 1.081327 33 H 3.232982 2.146807 6.088805 12.119035 3.143459 34 H 3.106956 4.826324 1.961945 8.135981 4.195027 35 H 5.080126 6.129913 3.319107 10.934100 6.133268 36 H 6.794847 8.868279 3.346603 7.716489 8.101794 37 H 6.768111 9.004240 4.069452 5.634598 7.966392 38 H 7.928944 10.162229 5.831144 3.484724 8.942132 39 H 6.436030 8.413678 4.879571 3.492869 7.220062 40 H 4.950976 6.986168 2.505182 5.651429 5.987555 41 H 4.163736 4.335473 4.943163 10.708598 4.467772 42 H 7.129598 6.142012 8.281599 14.906475 7.096998 43 H 6.733351 6.106715 7.428072 14.660763 7.000899 44 H 3.250873 3.984212 4.059861 10.900757 4.122420 45 H 2.487647 4.185902 2.716078 9.138260 3.728522 46 H 5.559372 6.814833 2.986321 9.628132 6.538369 47 H 6.593633 7.846254 3.479749 10.549784 7.670560 48 H 6.047751 6.848016 4.177145 11.314921 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324555 1.551602 0.000000 14 C 4.762062 2.547607 1.562548 0.000000 15 C 5.821600 3.911769 2.549805 1.531563 0.000000 16 C 5.411922 2.954071 2.511768 1.501186 2.480221 17 C 7.171003 4.752163 4.800029 3.910667 4.681107 18 C 6.593303 4.336871 4.250168 3.666145 4.352800 19 C 10.202797 8.888177 8.893345 8.907450 9.258983 20 C 7.271318 5.300904 5.255678 4.925310 5.481080 21 C 8.272292 6.345551 6.501988 6.139198 6.773108 22 C 9.127230 7.416858 7.563698 7.334286 7.885263 23 C 9.096418 7.600768 7.594318 7.530713 7.930746 24 C 8.191801 6.751650 6.558839 6.582101 6.864902 25 C 7.234142 5.558606 5.305994 5.221486 5.556736 26 C 3.230161 2.504412 1.521249 2.531928 2.999774 27 C 3.569405 3.558451 2.528497 3.625199 3.677373 28 C 4.230501 4.694242 3.802968 4.775327 4.685276 29 C 4.586144 5.051942 4.343662 5.125010 5.128711 30 C 4.320983 4.372153 3.842950 4.418891 4.665604 31 C 3.655464 3.097691 2.557468 3.116087 3.629443 32 H 3.125898 4.441732 5.175460 6.581346 7.545507 33 H 1.081481 2.862228 3.513100 4.834734 5.836051 34 H 4.224088 2.612099 1.920591 2.522134 3.114203 35 H 4.919241 2.756663 2.168322 1.093923 2.157346 36 H 8.097496 5.711058 5.859847 4.948265 5.682677 37 H 8.542689 6.506174 6.797131 6.307350 7.053597 38 H 9.975592 8.282271 8.528546 8.268691 8.867394 39 H 8.417585 7.205698 6.898385 7.057246 7.205197 40 H 6.667185 5.065759 4.582073 4.589954 4.777612 41 H 3.818460 3.793142 2.718167 3.868247 3.826081 42 H 5.414333 6.097511 5.427262 6.178239 6.098921 43 H 5.003259 5.053274 4.690700 5.090464 5.379733 44 H 2.758375 1.091995 2.186481 2.829829 4.238529 45 H 3.312805 1.091705 2.178380 2.733828 4.167883 46 H 5.954824 4.192835 2.758018 2.160461 1.092078 47 H 6.793753 4.714333 3.506117 2.173487 1.093150 48 H 5.798499 4.234337 2.812089 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697836 0.000000 20 C 3.591266 2.536240 1.467994 4.229979 0.000000 21 C 4.719335 3.032383 2.501762 3.717440 1.401131 22 C 5.973000 4.409443 3.771986 2.451850 2.422367 23 C 6.318626 5.208977 4.268147 1.429709 2.800274 24 C 5.530931 4.941833 3.759070 2.453570 2.421993 25 C 4.147836 3.761049 2.481839 3.719790 1.400701 26 C 3.852796 6.226893 5.739581 10.265882 6.742934 27 C 4.873269 7.233876 6.554315 10.517463 7.367863 28 C 6.129255 8.526841 7.908904 11.857004 8.750579 29 C 6.570032 8.971561 8.541871 12.893616 9.534156 30 C 5.856056 8.187004 7.939920 12.698232 9.067048 31 C 4.508419 6.820095 6.580716 11.450638 7.731526 32 H 6.688303 7.830191 6.908290 8.609364 6.949209 33 H 5.700574 7.607684 7.159490 11.135441 7.986560 34 H 2.483601 4.219906 3.197894 7.076833 3.786505 35 H 2.118834 4.259065 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608838 2.937747 37 H 4.827941 2.745145 2.728078 4.583872 2.160437 38 H 6.864512 5.076601 4.648538 2.669479 3.407051 39 H 6.172375 5.881470 4.629477 2.673092 3.406298 40 H 3.761168 4.026016 2.677762 4.596302 2.148630 41 H 4.897256 7.141835 6.286033 9.762353 6.913258 42 H 7.636818 10.040790 9.621040 13.913834 10.607297 43 H 6.494984 8.736935 8.632567 13.583279 9.834335 44 H 3.382129 5.117585 4.973205 9.809843 6.076322 45 H 2.537402 3.880327 3.478094 8.047447 4.408015 46 H 2.758993 4.803009 4.190963 8.565570 5.084128 47 H 2.698374 4.505276 4.412783 9.441864 5.596094 48 H 3.433132 5.713491 5.405729 10.231495 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012615 9.050679 9.006039 7.897764 6.689896 27 C 8.695200 9.599916 9.356600 8.136470 7.054992 28 C 10.079014 10.984776 10.719865 9.480521 8.422947 29 C 10.824648 11.830401 11.693708 10.510602 9.371516 30 C 10.292286 11.397802 11.423683 10.334755 9.106957 31 C 8.933761 10.062857 10.147784 9.108618 7.848844 32 H 7.726351 8.140358 7.832500 7.055639 6.582527 33 H 9.019295 9.958262 9.980344 9.054483 8.016813 34 H 5.113300 5.994098 5.829347 4.705910 3.525539 35 H 6.797083 8.064155 8.390535 7.529043 6.155330 36 H 2.933266 4.254306 5.276101 5.284491 4.287103 37 H 1.085477 2.134142 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258630 9.048271 8.672601 7.399997 6.420457 42 H 11.903649 12.898402 12.733818 11.531305 10.414163 43 H 11.011556 12.169537 12.280104 11.238623 9.978231 44 H 7.040232 8.188949 8.494836 7.714738 6.486270 45 H 5.352190 6.446480 6.739409 6.015325 4.828217 46 H 6.441298 7.424570 7.300415 6.139708 4.911847 47 H 6.796940 7.949384 8.099229 7.128056 5.817951 48 H 7.831937 8.930470 8.926169 7.808709 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725467 2.394184 1.384443 32 H 5.611158 5.560097 6.390701 7.185735 7.225757 33 H 3.025382 3.438786 3.827222 3.878851 3.505770 34 H 3.193729 3.607714 4.993596 5.873769 5.631552 35 H 2.748975 4.031460 4.988181 5.038064 4.081654 36 H 7.280631 8.309337 9.596966 10.010464 9.180825 37 H 8.314875 9.137440 10.505969 11.136342 10.479761 38 H 10.029696 10.623263 12.008898 12.824302 12.346030 39 H 8.121736 8.175767 9.467958 10.592363 10.558377 40 H 5.868493 6.119206 7.467313 8.466250 8.293120 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715344 3.948754 4.877114 4.928620 4.004476 45 H 3.453036 4.474034 5.692957 6.109524 5.407953 46 H 3.322222 3.670082 4.771224 5.480198 5.254138 47 H 4.008764 4.737809 5.665794 5.992552 5.434386 48 H 2.662389 3.192074 3.949807 4.272457 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490690 0.000000 33 H 3.052307 4.158300 0.000000 34 H 4.430692 4.822236 4.808046 0.000000 35 H 2.807477 7.106736 4.793408 3.518989 0.000000 36 H 7.816807 8.631782 8.543852 5.258359 5.204846 37 H 9.100156 8.215252 9.227667 5.649235 6.812168 38 H 10.996789 8.904139 10.812666 7.019744 8.936633 39 H 9.407934 7.081304 9.301217 4.984567 8.066295 40 H 7.091820 6.215364 7.405767 2.731376 5.606520 41 H 3.368342 5.172714 3.973015 3.164629 4.516602 42 H 3.389504 7.965453 4.643278 6.927121 6.047161 43 H 2.133472 8.032147 4.069587 6.551269 4.550159 44 H 2.775165 5.156289 2.734528 3.611922 2.594817 45 H 4.087951 4.572736 3.812822 2.518251 3.038809 46 H 4.258884 7.272843 6.122196 2.676367 3.059560 47 H 4.440078 8.507069 6.783130 3.933832 2.523639 48 H 3.086976 7.800573 5.644974 3.769880 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313655 0.000000 38 H 4.718793 2.461850 0.000000 39 H 6.299322 4.955672 4.297980 0.000000 40 H 4.754562 4.294940 4.956054 2.478380 0.000000 41 H 8.218185 8.812471 10.093425 7.335984 5.439519 42 H 11.075725 12.220284 13.896810 11.572420 9.489762 43 H 9.680613 11.114248 13.085585 11.515883 9.207538 44 H 6.009813 7.058619 8.999925 8.226034 6.039527 45 H 4.786933 5.462683 7.270641 6.585770 4.512142 46 H 5.816203 6.879733 8.452522 6.364812 4.026412 47 H 5.399167 6.987058 8.883138 7.543805 5.152012 48 H 6.713371 8.115238 9.923415 8.071524 5.684140 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925573 4.483946 0.000000 45 H 4.548286 7.165855 6.054859 1.776249 0.000000 46 H 3.505823 6.443068 6.090461 4.754895 4.373843 47 H 4.904113 6.914504 6.016787 4.936838 4.823155 48 H 3.546357 5.176255 4.590457 4.427821 4.729056 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735362 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088963607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714809783 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000057 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000752 -0.000000587 -0.000000716 2 9 -0.000000194 -0.000000330 -0.000000176 3 9 0.000000831 0.000000857 0.000000393 4 8 0.000000145 0.000000382 0.000000286 5 7 -0.000000726 0.000001222 -0.000000596 6 7 0.000000288 0.000000109 0.000001168 7 7 -0.000001024 0.000001161 0.000000318 8 7 -0.000000499 0.000000237 -0.000000521 9 7 -0.000000193 0.000000265 0.000000408 10 6 -0.000001109 -0.000000104 0.000000922 11 6 -0.000000513 -0.000000007 0.000000723 12 6 -0.000000606 -0.000000451 0.000000178 13 6 0.000000461 0.000000048 0.000000342 14 6 -0.000000116 -0.000000561 -0.000000422 15 6 0.000000478 -0.000000298 -0.000000566 16 6 0.000000981 -0.000000769 -0.000000370 17 6 0.000000066 -0.000000922 -0.000000364 18 6 0.000000050 -0.000000618 -0.000000245 19 6 -0.000000153 0.000000185 0.000000105 20 6 -0.000000278 -0.000000189 -0.000000156 21 6 -0.000000348 -0.000000409 -0.000000301 22 6 -0.000000364 -0.000000294 -0.000000149 23 6 -0.000000246 0.000000060 0.000000171 24 6 0.000000097 0.000000154 0.000000062 25 6 0.000000132 -0.000000002 0.000000020 26 6 0.000000122 0.000000155 -0.000000293 27 6 0.000000390 0.000000439 0.000000150 28 6 0.000000391 0.000000587 0.000000278 29 6 0.000000636 0.000000381 0.000000084 30 6 0.000000227 0.000000019 0.000000007 31 6 0.000000419 0.000000007 -0.000000128 32 1 -0.000000731 0.000000813 0.000000905 33 1 -0.000000510 0.000000243 0.000000467 34 1 0.000000027 0.000000096 0.000000037 35 1 0.000000355 -0.000000326 -0.000000361 36 1 -0.000000218 -0.000000903 -0.000000612 37 1 -0.000000491 -0.000000678 -0.000000381 38 1 -0.000000530 -0.000000406 -0.000000118 39 1 0.000000233 0.000000422 0.000000249 40 1 0.000000286 0.000000132 0.000000033 41 1 0.000000493 0.000000604 0.000000309 42 1 0.000000530 0.000000444 0.000000207 43 1 0.000000232 -0.000000097 -0.000000109 44 1 -0.000000300 -0.000000218 -0.000000097 45 1 -0.000000528 -0.000000154 -0.000000019 46 1 0.000000892 -0.000000034 -0.000000237 47 1 0.000000865 -0.000000466 -0.000000566 48 1 0.000000805 -0.000000198 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001222 RMS 0.000000472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000883 RMS 0.000000119 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.18D-10 DEPred=-4.06D-11 R= 2.91D+00 Trust test= 2.91D+00 RLast= 1.18D-04 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00201 0.00316 0.00336 0.00428 0.00682 Eigenvalues --- 0.00906 0.01026 0.01107 0.01477 0.01616 Eigenvalues --- 0.01808 0.01921 0.02056 0.02078 0.02108 Eigenvalues --- 0.02139 0.02150 0.02168 0.02182 0.02185 Eigenvalues --- 0.02194 0.02214 0.02220 0.02225 0.02236 Eigenvalues --- 0.02253 0.02261 0.02266 0.02273 0.02362 Eigenvalues --- 0.02385 0.02507 0.02573 0.02658 0.03384 Eigenvalues --- 0.04497 0.04743 0.05080 0.05254 0.05493 Eigenvalues --- 0.05577 0.05644 0.05953 0.06437 0.06951 Eigenvalues --- 0.07909 0.08129 0.08315 0.09803 0.12953 Eigenvalues --- 0.15418 0.15816 0.15897 0.15987 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16012 0.16034 0.16107 0.17045 0.18287 Eigenvalues --- 0.19227 0.19846 0.20743 0.22031 0.22414 Eigenvalues --- 0.22951 0.23347 0.23494 0.23659 0.23838 Eigenvalues --- 0.23885 0.23973 0.24624 0.24898 0.25005 Eigenvalues --- 0.25071 0.25437 0.25493 0.25787 0.25881 Eigenvalues --- 0.26712 0.28954 0.29543 0.30770 0.31501 Eigenvalues --- 0.32832 0.33626 0.34107 0.34462 0.34527 Eigenvalues --- 0.34577 0.34745 0.35027 0.35334 0.35418 Eigenvalues --- 0.35424 0.35464 0.35494 0.35515 0.35756 Eigenvalues --- 0.35891 0.35944 0.36011 0.36135 0.36737 Eigenvalues --- 0.39076 0.40880 0.41122 0.41862 0.42506 Eigenvalues --- 0.43193 0.45017 0.45490 0.45563 0.46723 Eigenvalues --- 0.46931 0.47275 0.47637 0.47804 0.47890 Eigenvalues --- 0.48260 0.48343 0.49713 0.51184 0.52084 Eigenvalues --- 0.53559 0.54050 0.54220 0.57592 0.59408 Eigenvalues --- 0.62639 0.63994 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.09938521D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00725879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46129 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88711 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90900 0.00000 0.00000 0.00000 0.00000 1.90900 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09639 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 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0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.316903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989577 7.932678 6.655195 2 9 0 -2.048459 10.786313 2.831780 3 9 0 2.369594 9.510076 -0.033299 4 8 0 1.063266 8.401873 4.432475 5 7 0 1.116148 11.122843 5.115048 6 7 0 2.082050 10.826814 6.007282 7 7 0 2.796577 12.409281 4.554798 8 7 0 -0.504005 7.371621 6.474171 9 7 0 3.790323 4.335368 11.992557 10 6 0 3.063895 11.625446 5.630483 11 6 0 1.562580 12.059158 4.254255 12 6 0 -0.124551 10.393506 5.118204 13 6 0 -0.076253 9.167880 4.167953 14 6 0 -1.366538 8.305730 4.350765 15 6 0 -1.345530 7.084245 3.427068 16 6 0 -1.491302 7.859256 5.778579 17 6 0 -2.204445 7.262044 8.025265 18 6 0 -0.879865 7.033831 7.754591 19 6 0 3.001846 4.797972 11.275756 20 6 0 0.115779 6.469311 8.673839 21 6 0 -0.119549 6.404990 10.053568 22 6 0 0.820891 5.856439 10.908804 23 6 0 2.028324 5.364730 10.395353 24 6 0 2.278089 5.434392 9.019398 25 6 0 1.328979 5.981789 8.171415 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163767 9.344273 1.971470 28 6 0 1.277962 9.821962 0.674982 29 6 0 0.301314 10.612547 0.089009 30 6 0 -0.827807 10.929818 0.836437 31 6 0 -0.939405 10.449640 2.130136 32 1 0 4.007927 11.647206 6.157359 33 1 0 0.960212 12.445486 3.443387 34 1 0 0.944313 8.018633 5.319624 35 1 0 -2.230674 8.930528 4.106705 36 1 0 -2.751804 7.052590 8.932904 37 1 0 -1.038853 6.806199 10.468504 38 1 0 0.634333 5.812787 11.976577 39 1 0 3.215000 5.056800 8.623776 40 1 0 1.516948 6.032171 7.104685 41 1 0 1.949479 8.739807 2.406816 42 1 0 0.429798 10.968734 -0.926751 43 1 0 -1.624434 11.544365 0.431897 44 1 0 -0.941883 11.060909 4.837145 45 1 0 -0.279914 10.058417 6.145528 46 1 0 -0.449773 6.490508 3.621314 47 1 0 -2.227568 6.459926 3.592030 48 1 0 -1.333171 7.398109 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862864 0.000000 3 F 8.714635 5.418178 0.000000 4 O 4.646092 4.234455 4.783069 0.000000 5 N 5.422747 3.916797 5.538739 2.805777 0.000000 6 N 5.875136 5.210236 6.189112 3.065662 1.347844 7 N 7.611256 5.392327 5.444111 4.367912 2.189211 8 N 2.554529 5.226133 7.428172 2.772414 4.306249 9 N 9.348535 12.634314 13.168800 9.007116 10.026024 10 C 7.164572 5.888382 6.085662 3.978588 2.076536 11 C 6.596551 4.084503 5.052941 3.695512 1.347943 12 C 4.077547 3.013876 5.791303 2.418210 1.439193 13 C 4.024867 2.879979 4.873375 1.398299 2.478042 14 C 2.843207 2.987577 5.884654 2.433078 3.831969 15 C 3.720691 3.814942 5.626806 2.923916 5.021894 16 C 1.737433 4.190669 7.170053 2.938069 4.229666 17 C 1.715597 6.278303 9.534985 4.988515 5.865276 18 C 2.543125 6.299270 8.794431 4.084575 5.260350 19 C 8.189817 11.518096 12.267779 7.973499 9.028520 20 C 3.982411 7.579583 9.494219 4.756228 5.943155 21 C 4.703171 8.664346 10.843536 6.081388 6.940754 22 C 6.076481 9.888132 11.639466 6.962817 7.835165 23 C 6.764796 10.159791 11.227518 6.761028 7.865721 24 C 6.291199 9.254657 9.928288 5.596570 6.996609 25 C 4.975421 7.937395 8.991609 4.461736 5.984741 26 C 5.246038 2.374825 3.619987 2.348882 3.001180 27 C 6.417176 3.624639 2.345338 2.637188 3.612155 28 C 7.585792 4.080052 1.338132 4.022624 4.629543 29 C 7.818342 3.615856 2.346953 4.932884 5.117170 30 C 6.893044 2.343497 3.604925 4.785202 4.703481 31 C 5.569064 1.354863 4.063583 3.674889 3.686217 32 H 7.937923 6.962788 6.750979 4.709399 3.118294 33 H 6.803086 3.489845 4.763437 4.164099 2.137323 34 H 4.155314 4.775573 5.736690 0.973682 3.115687 35 H 2.840148 2.258888 6.215945 3.351961 4.126042 36 H 2.453375 7.187426 10.614177 6.052205 6.789995 37 H 4.428950 8.670649 11.367336 6.587771 7.206728 38 H 6.778183 10.749913 12.685354 7.987542 8.689616 39 H 7.116373 9.699409 9.771967 5.778103 7.315274 40 H 4.911490 7.319270 7.985841 3.600281 5.480351 41 H 6.564637 4.511350 2.593063 2.236709 3.702408 42 H 8.854133 4.505729 2.586262 5.975899 6.082612 43 H 7.323752 2.552230 4.506329 5.753573 5.442460 44 H 4.157426 2.306816 6.090336 3.354826 2.077633 45 H 3.481494 3.826031 6.745256 2.735476 2.035653 46 H 4.211282 4.651139 5.515688 2.569160 5.112913 47 H 3.483194 4.396326 6.601540 3.912428 5.936566 48 H 4.615704 3.492199 4.898574 3.310912 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340971 6.321064 0.000000 9 N 8.993363 11.022516 7.623167 0.000000 10 C 1.320534 1.357555 5.615759 9.703036 0.000000 11 C 2.204910 1.317445 5.583171 11.158005 2.082320 12 C 2.418121 3.593573 3.333830 9.964136 3.456341 13 C 3.285341 4.348504 2.954345 9.976372 4.247252 14 C 4.581777 5.849127 2.474950 10.037628 5.682159 15 C 5.693210 6.839945 3.174207 10.358616 6.702282 16 C 4.650544 6.370736 1.302456 8.884080 5.912355 17 C 5.929070 7.971725 2.304212 7.761577 7.247734 18 C 5.119839 7.256057 1.376535 6.859498 6.414671 19 C 8.059142 10.156054 6.478416 1.161681 8.859309 20 C 5.473991 7.709502 2.456997 5.391649 6.673764 21 C 6.385295 8.648224 3.727501 4.830126 7.546599 22 C 7.093664 9.338976 4.870020 3.507948 8.134690 23 C 7.006598 9.183028 5.080942 2.591387 7.935550 24 C 6.179764 8.297624 4.239232 3.512034 7.101506 25 C 5.359558 7.519736 2.858689 4.834257 6.427841 26 C 4.036587 4.305298 4.417429 11.320632 4.632349 27 C 4.396471 4.328271 5.191063 11.506959 4.711965 28 C 5.485409 4.904425 6.542949 12.825840 5.567684 29 C 6.184084 5.421980 7.205722 13.902180 6.274214 30 C 5.934267 5.399184 6.674553 13.757649 6.213866 31 C 4.929880 4.865875 5.341761 12.530842 5.446224 32 H 2.098706 2.148565 6.224028 9.357342 1.081327 33 H 3.232983 2.146807 6.088816 12.119069 3.143459 34 H 3.106960 4.826348 1.961945 8.135985 4.195040 35 H 5.080127 6.129907 3.319107 10.934101 6.133265 36 H 6.794864 8.868285 3.346603 7.716489 8.101811 37 H 6.768152 9.004275 4.069454 5.634597 7.966437 38 H 7.928987 10.162275 5.831145 3.484723 8.942185 39 H 6.436045 8.413718 4.879570 3.492870 7.220093 40 H 4.950983 6.986194 2.505180 5.651430 5.987574 41 H 4.163716 4.335486 4.943166 10.708605 4.467758 42 H 7.129579 6.142003 8.281598 14.906482 7.096976 43 H 6.733337 6.106695 7.428070 14.660766 7.000878 44 H 3.250876 3.984207 4.059857 10.900761 4.122420 45 H 2.487654 4.185903 2.716081 9.138264 3.728526 46 H 5.559364 6.814841 2.986318 9.628123 6.538365 47 H 6.593631 7.846259 3.479741 10.549768 7.670559 48 H 6.047745 6.848021 4.177143 11.314915 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954070 2.511767 1.501186 2.480221 17 C 7.171003 4.752159 4.800027 3.910668 4.681107 18 C 6.593315 4.336872 4.250168 3.666145 4.352798 19 C 10.202832 8.888184 8.893348 8.907449 9.258975 20 C 7.271337 5.300907 5.255679 4.925310 5.481075 21 C 8.272315 6.345558 6.501991 6.139198 6.773103 22 C 9.127259 7.416866 7.563701 7.334287 7.885256 23 C 9.096448 7.600774 7.594320 7.530712 7.930739 24 C 8.191829 6.751652 6.558839 6.582099 6.864895 25 C 7.234164 5.558606 5.305993 5.221483 5.556729 26 C 3.230166 2.504412 1.521249 2.531926 2.999774 27 C 3.569420 3.558453 2.528498 3.625197 3.677372 28 C 4.230514 4.694244 3.802969 4.775324 4.685273 29 C 4.586147 5.051944 4.343663 5.125007 5.128708 30 C 4.320977 4.372154 3.842950 4.418888 4.665602 31 C 3.655455 3.097690 2.557468 3.116085 3.629443 32 H 3.125898 4.441732 5.175453 6.581346 7.545503 33 H 1.081481 2.862227 3.513112 4.834736 5.836062 34 H 4.224110 2.612100 1.920590 2.522131 3.114198 35 H 4.919235 2.756663 2.168322 1.093923 2.157347 36 H 8.097493 5.711052 5.859845 4.948265 5.682679 37 H 8.542711 6.506184 6.797137 6.307353 7.053594 38 H 9.975623 8.282281 8.528551 8.268692 8.867388 39 H 8.417614 7.205698 6.898382 7.057243 7.205189 40 H 6.667204 5.065755 4.582069 4.589951 4.777605 41 H 3.818483 3.793144 2.718168 3.868246 3.826079 42 H 5.414337 6.097513 5.427263 6.178235 6.098917 43 H 5.003247 5.053275 4.690699 5.090460 5.379731 44 H 2.758368 1.091995 2.186480 2.829825 4.238527 45 H 3.312803 1.091704 2.178380 2.733832 4.167886 46 H 5.954833 4.192832 2.758016 2.160460 1.092078 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798508 4.234340 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697836 0.000000 20 C 3.591266 2.536239 1.467994 4.229979 0.000000 21 C 4.719335 3.032382 2.501762 3.717440 1.401131 22 C 5.973000 4.409442 3.771986 2.451850 2.422367 23 C 6.318626 5.208978 4.268147 1.429709 2.800275 24 C 5.530930 4.941833 3.759070 2.453570 2.421994 25 C 4.147835 3.761050 2.481839 3.719790 1.400701 26 C 3.852794 6.226891 5.739581 10.265885 6.742934 27 C 4.873268 7.233876 6.554316 10.517467 7.367865 28 C 6.129253 8.526840 7.908904 11.857009 8.750581 29 C 6.570029 8.971558 8.541870 12.893621 9.534156 30 C 5.856052 8.186999 7.939918 12.698235 9.067048 31 C 4.508416 6.820091 6.580714 11.450641 7.731526 32 H 6.688315 7.830215 6.908320 8.609424 6.949250 33 H 5.700574 7.607675 7.159495 11.135472 7.986574 34 H 2.483599 4.219905 3.197894 7.076836 3.786506 35 H 2.118834 4.259066 4.327727 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608838 2.937747 37 H 4.827943 2.745144 2.728079 4.583872 2.160437 38 H 6.864513 5.076600 4.648538 2.669479 3.407051 39 H 6.172374 5.881471 4.629477 2.673092 3.406299 40 H 3.761166 4.026018 2.677762 4.596302 2.148630 41 H 4.897257 7.141837 6.286035 9.762358 6.913262 42 H 7.636814 10.040786 9.621039 13.913839 10.607297 43 H 6.494979 8.736928 8.632563 13.583282 9.834334 44 H 3.382121 5.117572 4.973198 9.809847 6.076319 45 H 2.537405 3.880326 3.478095 8.047451 4.408017 46 H 2.758994 4.803012 4.190962 8.565561 5.084124 47 H 2.698371 4.505275 4.412776 9.441848 5.596083 48 H 3.433132 5.713492 5.405727 10.231489 6.524689 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012619 9.050682 9.006041 7.897764 6.689895 27 C 8.695205 9.599921 9.356604 8.136472 7.054992 28 C 10.079018 10.984781 10.719869 9.480523 8.422948 29 C 10.824652 11.830405 11.693711 10.510603 9.371516 30 C 10.292288 11.397806 11.423685 10.334755 9.106955 31 C 8.933763 10.062860 10.147785 9.108617 7.848842 32 H 7.726404 8.140418 7.832555 7.055683 6.582563 33 H 9.019310 9.958283 9.980371 9.054509 8.016833 34 H 5.113304 5.994102 5.829349 4.705910 3.525538 35 H 6.797085 8.064157 8.390535 7.529041 6.155328 36 H 2.933264 4.254305 5.276102 5.284493 4.287105 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258635 9.048277 8.672606 7.400000 6.420459 42 H 11.903653 12.898407 12.733821 11.531306 10.414163 43 H 11.011557 12.169540 12.280105 11.238622 9.978228 44 H 7.040233 8.188952 8.494838 7.714736 6.486265 45 H 5.352197 6.446487 6.739412 6.015324 4.828214 46 H 6.441293 7.424564 7.300408 6.139700 4.911840 47 H 6.796928 7.949370 8.099215 7.128042 5.817939 48 H 7.831934 8.930465 8.926163 7.808704 6.529224 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560074 6.390672 7.185706 7.225731 33 H 3.025400 3.438822 3.827259 3.878874 3.505774 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748971 4.031456 4.988176 5.038058 4.081648 36 H 7.280628 8.309336 9.596964 10.010460 9.180819 37 H 8.314881 9.137447 10.505976 11.136348 10.479766 38 H 10.029701 10.623270 12.008905 12.824308 12.346035 39 H 8.121734 8.175766 9.467958 10.592363 10.558375 40 H 5.868489 6.119204 7.467310 8.466246 8.293116 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948759 4.877120 4.928626 4.004480 45 H 3.453037 4.474034 5.692958 6.109526 5.407955 46 H 3.322220 3.670077 4.771219 5.480193 5.254134 47 H 4.008766 4.737808 5.665792 5.992551 5.434387 48 H 2.662392 3.192075 3.949806 4.272455 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052306 4.158300 0.000000 34 H 4.430691 4.822248 4.808071 0.000000 35 H 2.807473 7.106734 4.793399 3.518987 0.000000 36 H 7.816802 8.631808 8.543839 5.258357 5.204847 37 H 9.100161 8.215309 9.227680 5.649240 6.812172 38 H 10.996793 8.904205 10.812688 7.019749 8.936636 39 H 9.407931 7.081341 9.301246 4.984566 8.066292 40 H 7.091815 6.215385 7.405786 2.731371 5.606517 41 H 3.368342 5.172693 3.973057 3.164632 4.516600 42 H 3.389503 7.965423 4.643301 6.927122 6.047154 43 H 2.133472 8.032122 4.069580 6.551268 4.550152 44 H 2.775167 5.156290 2.734516 3.611920 2.594812 45 H 4.087953 4.572742 3.812817 2.518248 3.038816 46 H 4.258883 7.272836 6.122212 2.676359 3.059560 47 H 4.440081 8.507067 6.783138 3.933825 2.523643 48 H 3.086980 7.800565 5.644990 3.769879 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313650 0.000000 38 H 4.718790 2.461850 0.000000 39 H 6.299325 4.955672 4.297980 0.000000 40 H 4.754565 4.294940 4.956053 2.478380 0.000000 41 H 8.218186 8.812478 10.093432 7.335985 5.439518 42 H 11.075720 12.220289 13.896816 11.572420 9.489759 43 H 9.680606 11.114252 13.085589 11.515880 9.207533 44 H 6.009799 7.058623 8.999930 8.226031 6.039520 45 H 4.786930 5.462694 7.270650 6.585766 4.512134 46 H 5.816208 6.879730 8.452515 6.364803 4.026406 47 H 5.399168 6.987048 8.883124 7.543791 5.152002 48 H 6.713372 8.115236 9.923411 8.071517 5.684135 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433281 5.925580 4.483950 0.000000 45 H 4.548285 7.165857 6.054862 1.776249 0.000000 46 H 3.505818 6.443062 6.090458 4.754891 4.373841 47 H 4.904112 6.914501 6.016788 4.936836 4.823158 48 H 3.546357 5.176252 4.590457 4.427823 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340544 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085024012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710870182 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000426 -0.000000901 -0.000000435 2 9 -0.000000119 -0.000000331 -0.000000258 3 9 0.000000758 0.000000836 0.000000421 4 8 0.000000308 0.000000284 0.000000073 5 7 -0.000000787 0.000000226 0.000000237 6 7 -0.000000159 0.000000355 0.000000292 7 7 -0.000000297 0.000000433 0.000000456 8 7 0.000000124 -0.000000141 -0.000000592 9 7 -0.000000287 0.000000329 0.000000259 10 6 -0.000001105 0.000000780 0.000001093 11 6 -0.000000646 0.000000227 0.000000803 12 6 -0.000000408 -0.000000031 -0.000000021 13 6 0.000000165 -0.000000089 -0.000000003 14 6 0.000000097 -0.000000517 -0.000000275 15 6 0.000000664 -0.000000272 -0.000000480 16 6 0.000000443 -0.000000460 -0.000000363 17 6 -0.000000160 -0.000000700 -0.000000592 18 6 -0.000000279 -0.000000379 -0.000000232 19 6 -0.000000071 0.000000157 0.000000300 20 6 -0.000000088 -0.000000320 -0.000000131 21 6 -0.000000309 -0.000000450 -0.000000174 22 6 -0.000000326 -0.000000315 -0.000000086 23 6 -0.000000273 0.000000038 0.000000087 24 6 0.000000066 0.000000172 0.000000119 25 6 0.000000149 0.000000026 -0.000000045 26 6 0.000000283 0.000000230 -0.000000041 27 6 0.000000387 0.000000417 0.000000295 28 6 0.000000530 0.000000568 0.000000186 29 6 0.000000514 0.000000371 0.000000147 30 6 0.000000285 0.000000082 -0.000000071 31 6 0.000000200 -0.000000067 -0.000000108 32 1 -0.000000847 0.000000797 0.000000812 33 1 -0.000000624 0.000000365 0.000000341 34 1 0.000000140 0.000000070 0.000000130 35 1 0.000000121 -0.000000344 -0.000000432 36 1 -0.000000267 -0.000000948 -0.000000637 37 1 -0.000000514 -0.000000660 -0.000000394 38 1 -0.000000528 -0.000000414 -0.000000161 39 1 0.000000224 0.000000432 0.000000268 40 1 0.000000261 0.000000147 0.000000025 41 1 0.000000524 0.000000570 0.000000319 42 1 0.000000596 0.000000482 0.000000174 43 1 0.000000178 -0.000000050 -0.000000136 44 1 -0.000000407 -0.000000204 -0.000000060 45 1 -0.000000513 -0.000000241 0.000000057 46 1 0.000000798 -0.000000016 -0.000000266 47 1 0.000000836 -0.000000398 -0.000000578 48 1 0.000000791 -0.000000147 -0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001105 RMS 0.000000422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000061 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second 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= -2.05D-11 DEPred=-1.32D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.09D-05 DXMaxT set to 2.29D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00150 0.00303 0.00359 0.00459 0.00673 Eigenvalues --- 0.00858 0.01014 0.01109 0.01471 0.01618 Eigenvalues --- 0.01808 0.01922 0.02032 0.02071 0.02087 Eigenvalues --- 0.02140 0.02149 0.02169 0.02182 0.02185 Eigenvalues --- 0.02195 0.02214 0.02220 0.02225 0.02236 Eigenvalues --- 0.02254 0.02261 0.02269 0.02274 0.02374 Eigenvalues --- 0.02383 0.02515 0.02644 0.03296 0.03454 Eigenvalues --- 0.04508 0.04711 0.05107 0.05285 0.05466 Eigenvalues --- 0.05586 0.05641 0.05908 0.06425 0.06984 Eigenvalues --- 0.07928 0.08123 0.08294 0.09823 0.12892 Eigenvalues --- 0.15436 0.15807 0.15834 0.15988 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16009 Eigenvalues --- 0.16017 0.16053 0.16115 0.17025 0.18398 Eigenvalues --- 0.19285 0.19994 0.20638 0.22039 0.22415 Eigenvalues --- 0.22957 0.23260 0.23472 0.23658 0.23851 Eigenvalues --- 0.23926 0.24137 0.24731 0.24907 0.25006 Eigenvalues --- 0.25063 0.25491 0.25677 0.25750 0.25887 Eigenvalues --- 0.26550 0.28908 0.29354 0.30821 0.31188 Eigenvalues --- 0.32990 0.33652 0.34137 0.34462 0.34517 Eigenvalues --- 0.34579 0.34755 0.35041 0.35334 0.35418 Eigenvalues --- 0.35426 0.35470 0.35501 0.35516 0.35752 Eigenvalues --- 0.35923 0.35970 0.36110 0.36370 0.37072 Eigenvalues --- 0.38919 0.40872 0.41151 0.41888 0.42490 Eigenvalues --- 0.43214 0.44995 0.45473 0.45586 0.46716 Eigenvalues --- 0.46935 0.47286 0.47744 0.47899 0.47932 Eigenvalues --- 0.48288 0.48757 0.49565 0.51128 0.51907 Eigenvalues --- 0.53558 0.53958 0.54305 0.57589 0.58869 Eigenvalues --- 0.62650 0.63513 1.26771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.03071753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49984707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 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 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.892269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932677 6.655196 2 9 0 -2.048457 10.786317 2.831779 3 9 0 2.369592 9.510066 -0.033300 4 8 0 1.063264 8.401873 4.432476 5 7 0 1.116150 11.122841 5.115051 6 7 0 2.082051 10.826808 6.007287 7 7 0 2.796586 12.409271 4.554802 8 7 0 -0.504008 7.371624 6.474171 9 7 0 3.790330 4.335376 11.992553 10 6 0 3.063897 11.625438 5.630490 11 6 0 1.562587 12.059154 4.254258 12 6 0 -0.124552 10.393508 5.118204 13 6 0 -0.076254 9.167881 4.167954 14 6 0 -1.366542 8.305733 4.350765 15 6 0 -1.345535 7.084248 3.427068 16 6 0 -1.491305 7.859258 5.778579 17 6 0 -2.204447 7.262044 8.025265 18 6 0 -0.879866 7.033832 7.754591 19 6 0 3.001851 4.797978 11.275752 20 6 0 0.115778 6.469313 8.673838 21 6 0 -0.119555 6.404977 10.053565 22 6 0 0.820887 5.856427 10.908801 23 6 0 2.028327 5.364735 10.395351 24 6 0 2.278097 5.434412 9.019397 25 6 0 1.328986 5.981807 8.171415 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163765 9.344269 1.971470 28 6 0 1.277960 9.821956 0.674981 29 6 0 0.301314 10.612542 0.089007 30 6 0 -0.827806 10.929816 0.836435 31 6 0 -0.939404 10.449642 2.130135 32 1 0 4.007929 11.647194 6.157367 33 1 0 0.960222 12.445484 3.443390 34 1 0 0.944309 8.018631 5.319624 35 1 0 -2.230676 8.930532 4.106706 36 1 0 -2.751805 7.052590 8.932905 37 1 0 -1.038865 6.806172 10.468501 38 1 0 0.634324 5.812763 11.976572 39 1 0 3.215015 5.056834 8.623775 40 1 0 1.516959 6.032201 7.104687 41 1 0 1.949476 8.739803 2.406817 42 1 0 0.429797 10.968726 -0.926754 43 1 0 -1.624432 11.544364 0.431895 44 1 0 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6.278307 9.534983 4.988514 5.865276 18 C 2.543125 6.299272 8.794428 4.084573 5.260347 19 C 8.189818 11.518094 12.267770 7.973494 9.028510 20 C 3.982412 7.579584 9.494215 4.756224 5.943150 21 C 4.703172 8.664353 10.843536 6.081389 6.940759 22 C 6.076482 9.888136 11.639464 6.962817 7.835167 23 C 6.764797 10.159791 11.227510 6.761022 7.865712 24 C 6.291200 9.254652 9.928275 5.596560 6.996590 25 C 4.975422 7.937390 8.991597 4.461725 5.984722 26 C 5.246040 2.374825 3.619987 2.348883 3.001182 27 C 6.417177 3.624639 2.345338 2.637188 3.612158 28 C 7.585793 4.080052 1.338132 4.022624 4.629547 29 C 7.818344 3.615856 2.346953 4.932885 5.117175 30 C 6.893047 2.343497 3.604925 4.785202 4.703486 31 C 5.569068 1.354863 4.063583 3.674889 3.686220 32 H 7.937923 6.962792 6.750987 4.709396 3.118294 33 H 6.803093 3.489850 4.763441 4.164096 2.137322 34 H 4.155313 4.775574 5.736690 0.973682 3.115686 35 H 2.840150 2.258889 6.215945 3.351961 4.126042 36 H 2.453375 7.187430 10.614176 6.052204 6.789995 37 H 4.428951 8.670661 11.367341 6.587777 7.206744 38 H 6.778183 10.749921 12.685355 7.987544 8.689624 39 H 7.116374 9.699399 9.771948 5.778089 7.315247 40 H 4.911492 7.319259 7.985824 3.600263 5.480321 41 H 6.564637 4.511350 2.593063 2.236708 3.702409 42 H 8.854135 4.505729 2.586262 5.975899 6.082618 43 H 7.323756 2.552230 4.506329 5.753574 5.442465 44 H 4.157435 2.306816 6.090335 3.354825 2.077632 45 H 3.481496 3.826029 6.745259 2.735477 2.035653 46 H 4.211282 4.651138 5.515680 2.569159 5.112911 47 H 3.483190 4.396329 6.601537 3.912428 5.936566 48 H 4.615702 3.492198 4.898573 3.310916 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340965 6.321058 0.000000 9 N 8.993348 11.022497 7.623167 0.000000 10 C 1.320533 1.357555 5.615752 9.703017 0.000000 11 C 2.204910 1.317445 5.583167 11.157992 2.082320 12 C 2.418121 3.593573 3.333829 9.964132 3.456341 13 C 3.285341 4.348502 2.954344 9.976368 4.247252 14 C 4.581776 5.849126 2.474950 10.037628 5.682158 15 C 5.693209 6.839943 3.174207 10.358616 6.702281 16 C 4.650541 6.370734 1.302456 8.884080 5.912352 17 C 5.929067 7.971724 2.304212 7.761578 7.247731 18 C 5.119833 7.256052 1.376535 6.859498 6.414664 19 C 8.059128 10.156037 6.478417 1.161681 8.859291 20 C 5.473983 7.709494 2.456998 5.391649 6.673754 21 C 6.385298 8.648227 3.727503 4.830126 7.546600 22 C 7.093663 9.338975 4.870022 3.507948 8.134688 23 C 7.006585 9.183013 5.080943 2.591387 7.935534 24 C 6.179739 8.297596 4.239231 3.512034 7.101477 25 C 5.359533 7.519710 2.858688 4.834257 6.427813 26 C 4.036589 4.305299 4.417427 11.320627 4.632352 27 C 4.396474 4.328273 5.191060 11.506952 4.711970 28 C 5.485415 4.904430 6.542946 12.825833 5.567692 29 C 6.184090 5.421987 7.205720 13.902174 6.274222 30 C 5.934273 5.399191 6.674552 13.757645 6.213873 31 C 4.929883 4.865878 5.341760 12.530838 5.446228 32 H 2.098706 2.148565 6.224021 9.357319 1.081327 33 H 3.232983 2.146807 6.088814 12.119057 3.143459 34 H 3.106959 4.826345 1.961942 8.135980 4.195038 35 H 5.080126 6.129908 3.319106 10.934100 6.133265 36 H 6.794860 8.868284 3.346603 7.716491 8.101807 37 H 6.768165 9.004290 4.069457 5.634597 7.966450 38 H 7.928993 10.162282 5.831147 3.484723 8.942190 39 H 6.436010 8.413677 4.879568 3.492871 7.220052 40 H 4.950946 6.986156 2.505177 5.651430 5.987534 41 H 4.163718 4.335485 4.943163 10.708597 4.467762 42 H 7.129587 6.142012 8.281596 14.906475 7.096986 43 H 6.733342 6.106703 7.428069 14.660763 7.000886 44 H 3.250877 3.984207 4.059859 10.900760 4.122419 45 H 2.487655 4.185904 2.716080 9.138263 3.728527 46 H 5.559360 6.814835 2.986320 9.628125 6.538361 47 H 6.593629 7.846258 3.479739 10.549767 7.670557 48 H 6.047747 6.848022 4.177144 11.314916 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549807 1.531563 0.000000 16 C 5.411925 2.954070 2.511768 1.501186 2.480221 17 C 7.171004 4.752161 4.800028 3.910668 4.681107 18 C 6.593312 4.336872 4.250167 3.666145 4.352798 19 C 10.202819 8.888180 8.893344 8.907449 9.258976 20 C 7.271331 5.300906 5.255677 4.925309 5.481075 21 C 8.272320 6.345565 6.501995 6.139200 6.773101 22 C 9.127260 7.416871 7.563703 7.334288 7.885255 23 C 9.096437 7.600771 7.594317 7.530712 7.930740 24 C 8.191807 6.751641 6.558831 6.582097 6.864897 25 C 7.234143 5.558595 5.305984 5.221481 5.556732 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569423 3.558454 2.528498 3.625197 3.677370 28 C 4.230520 4.694246 3.802969 4.775323 4.685270 29 C 4.586155 5.051946 4.343663 5.125006 5.128705 30 C 4.320984 4.372155 3.842950 4.418887 4.665600 31 C 3.655460 3.097691 2.557468 3.116085 3.629443 32 H 3.125897 4.441733 5.175453 6.581345 7.545501 33 H 1.081481 2.862226 3.513112 4.834738 5.836063 34 H 4.224109 2.612101 1.920590 2.522131 3.114198 35 H 4.919236 2.756662 2.168322 1.093923 2.157348 36 H 8.097493 5.711054 5.859845 4.948265 5.682679 37 H 8.542727 6.506199 6.797145 6.307357 7.053592 38 H 9.975630 8.282290 8.528555 8.268694 8.867386 39 H 8.417582 7.205680 6.898370 7.057239 7.205192 40 H 6.667172 5.065735 4.582054 4.589947 4.777610 41 H 3.818483 3.793145 2.718168 3.868245 3.826078 42 H 5.414346 6.097516 5.427263 6.178234 6.098913 43 H 5.003255 5.053277 4.690700 5.090460 5.379729 44 H 2.758367 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954830 4.192831 2.758014 2.160460 1.092078 47 H 6.793760 4.714334 3.506118 2.173487 1.093150 48 H 5.798511 4.234341 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318626 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852795 6.226892 5.739580 10.265880 6.742932 27 C 4.873267 7.233875 6.554314 10.517461 7.367862 28 C 6.129252 8.526839 7.908902 11.857002 8.750577 29 C 6.570029 8.971558 8.541869 12.893615 9.534154 30 C 5.856052 8.187000 7.939918 12.698231 9.067047 31 C 4.508417 6.820093 6.580714 11.450637 7.731525 32 H 6.688312 7.830210 6.908312 8.609403 6.949238 33 H 5.700575 7.607677 7.159494 11.135461 7.986569 34 H 2.483597 4.219902 3.197891 7.076831 3.786502 35 H 2.118834 4.259066 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745142 2.728079 4.583871 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407051 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761164 4.026020 2.677763 4.596302 2.148630 41 H 4.897256 7.141835 6.286032 9.762350 6.913257 42 H 7.636813 10.040786 9.621038 13.913833 10.607295 43 H 6.494980 8.736931 8.632564 13.583279 9.834333 44 H 3.382125 5.117579 4.973202 9.809846 6.076321 45 H 2.537404 3.880327 3.478096 8.047450 4.408017 46 H 2.758994 4.803013 4.190963 8.565563 5.084125 47 H 2.698369 4.505272 4.412773 9.441847 5.596081 48 H 3.433132 5.713491 5.405727 10.231490 6.524690 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012622 9.050684 9.006038 7.897755 6.689886 27 C 8.695206 9.599921 9.356598 8.136460 7.054982 28 C 10.079020 10.984781 10.719863 9.480511 8.422937 29 C 10.824655 11.830406 11.693706 10.510593 9.371506 30 C 10.292293 11.397808 11.423682 10.334746 9.106947 31 C 8.933768 10.062863 10.147783 9.108610 7.848834 32 H 7.726405 8.140414 7.832536 7.055650 6.582532 33 H 9.019316 9.958285 9.980361 9.054489 8.016815 34 H 5.113304 5.994101 5.829345 4.705900 3.525527 35 H 6.797087 8.064159 8.390535 7.529039 6.155325 36 H 2.933262 4.254304 5.276104 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258635 9.048276 8.672599 7.399987 6.420447 42 H 11.903655 12.898407 12.733816 11.531295 10.414153 43 H 11.011562 12.169543 12.280103 11.238614 9.978221 44 H 7.040244 8.188960 8.494838 7.714728 6.486257 45 H 5.352207 6.446494 6.739412 6.015315 4.828205 46 H 6.441292 7.424564 7.300409 6.139704 4.911845 47 H 6.796922 7.949365 8.099213 7.128044 5.817941 48 H 7.831933 8.930465 8.926164 7.808706 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611142 5.560078 6.390680 7.185715 7.225738 33 H 3.025401 3.438824 3.827263 3.878881 3.505782 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031456 4.988176 5.038058 4.081648 36 H 7.280629 8.309335 9.596963 10.010460 9.180821 37 H 8.314889 9.137453 10.505983 11.136356 10.479776 38 H 10.029706 10.623272 12.008908 12.824312 12.346041 39 H 8.121720 8.175750 9.467941 10.592347 10.558362 40 H 5.868474 6.119187 7.467294 8.466231 8.293102 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322216 3.670071 4.771211 5.480186 5.254129 47 H 4.008767 4.737807 5.665790 5.992550 5.434387 48 H 2.662393 3.192076 3.949805 4.272453 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822245 4.808069 0.000000 35 H 2.807474 7.106733 4.793402 3.518986 0.000000 36 H 7.816804 8.631802 8.543841 5.258354 5.204847 37 H 9.100171 8.215321 9.227696 5.649245 6.812177 38 H 10.996799 8.904209 10.812696 7.019751 8.936638 39 H 9.407919 7.081294 9.301217 4.984553 8.066288 40 H 7.091802 6.215343 7.405757 2.731351 5.606513 41 H 3.368342 5.172696 3.973056 3.164632 4.516599 42 H 3.389504 7.965433 4.643309 6.927123 6.047154 43 H 2.133472 8.032129 4.069589 6.551269 4.550152 44 H 2.775166 5.156290 2.734515 3.611922 2.594814 45 H 4.087953 4.572744 3.812817 2.518251 3.038812 46 H 4.258879 7.272832 6.122208 2.676357 3.059560 47 H 4.440083 8.507064 6.783141 3.933822 2.523645 48 H 3.086979 7.800568 5.644993 3.769881 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313643 0.000000 38 H 4.718788 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218184 8.812483 10.093433 7.335968 5.439500 42 H 11.075721 12.220298 13.896820 11.572404 9.489744 43 H 9.680608 11.114262 13.085596 11.515868 9.207520 44 H 6.009805 7.058643 8.999943 8.226016 6.039503 45 H 4.786930 5.462711 7.270661 6.585752 4.512116 46 H 5.816209 6.879729 8.452514 6.364808 4.026413 47 H 5.399165 6.987040 8.883117 7.543796 5.152009 48 H 6.713371 8.115236 9.923410 8.071520 5.684139 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443055 6.090453 4.754890 4.373841 47 H 4.904110 6.914500 6.016788 4.936838 4.823156 48 H 3.546359 5.176249 4.590454 4.427823 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086201655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712047809 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000008 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000873 -0.000000430 2 9 -0.000000014 -0.000000357 -0.000000259 3 9 0.000000735 0.000000837 0.000000438 4 8 0.000000271 0.000000212 -0.000000049 5 7 -0.000000610 0.000000037 0.000000504 6 7 -0.000000662 0.000000653 0.000000427 7 7 -0.000000755 0.000000861 0.000001072 8 7 0.000000256 -0.000000302 -0.000000319 9 7 -0.000000219 0.000000294 0.000000301 10 6 -0.000000573 0.000000346 0.000000485 11 6 -0.000000520 0.000000087 0.000000288 12 6 -0.000000383 0.000000103 -0.000000016 13 6 0.000000075 -0.000000147 -0.000000096 14 6 0.000000280 -0.000000396 -0.000000230 15 6 0.000000708 -0.000000239 -0.000000439 16 6 0.000000106 -0.000000375 -0.000000420 17 6 -0.000000167 -0.000000745 -0.000000704 18 6 -0.000000272 -0.000000337 -0.000000162 19 6 -0.000000046 0.000000121 0.000000363 20 6 -0.000000040 -0.000000322 -0.000000171 21 6 -0.000000337 -0.000000422 -0.000000264 22 6 -0.000000452 -0.000000242 -0.000000043 23 6 -0.000000241 0.000000044 0.000000015 24 6 0.000000040 0.000000195 -0.000000012 25 6 0.000000050 0.000000066 -0.000000020 26 6 0.000000243 0.000000207 0.000000064 27 6 0.000000434 0.000000421 0.000000261 28 6 0.000000586 0.000000574 0.000000189 29 6 0.000000431 0.000000373 0.000000180 30 6 0.000000312 0.000000077 -0.000000052 31 6 0.000000106 -0.000000081 -0.000000138 32 1 -0.000000832 0.000000791 0.000000859 33 1 -0.000000564 0.000000321 0.000000391 34 1 0.000000117 0.000000145 0.000000148 35 1 0.000000095 -0.000000388 -0.000000465 36 1 -0.000000285 -0.000000972 -0.000000667 37 1 -0.000000499 -0.000000654 -0.000000376 38 1 -0.000000531 -0.000000409 -0.000000110 39 1 0.000000249 0.000000394 0.000000270 40 1 0.000000263 0.000000129 0.000000036 41 1 0.000000524 0.000000566 0.000000314 42 1 0.000000613 0.000000490 0.000000186 43 1 0.000000198 -0.000000065 -0.000000128 44 1 -0.000000467 -0.000000238 -0.000000035 45 1 -0.000000483 -0.000000205 0.000000057 46 1 0.000000772 -0.000000030 -0.000000281 47 1 0.000000806 -0.000000406 -0.000000602 48 1 0.000000790 -0.000000141 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001072 RMS 0.000000415 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 0.000000046 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 1.86D-11 DEPred=-4.89D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 3.43D-05 DXMaxT set to 1.14D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00180 0.00305 0.00354 0.00409 0.00652 Eigenvalues --- 0.00834 0.01020 0.01113 0.01472 0.01617 Eigenvalues --- 0.01810 0.01941 0.02052 0.02081 0.02095 Eigenvalues --- 0.02140 0.02149 0.02169 0.02182 0.02185 Eigenvalues --- 0.02197 0.02214 0.02220 0.02227 0.02237 Eigenvalues --- 0.02253 0.02262 0.02272 0.02276 0.02378 Eigenvalues --- 0.02436 0.02516 0.02618 0.03388 0.04295 Eigenvalues --- 0.04514 0.04771 0.05215 0.05444 0.05568 Eigenvalues --- 0.05626 0.05700 0.05941 0.06407 0.06995 Eigenvalues --- 0.08015 0.08125 0.08347 0.09828 0.12815 Eigenvalues --- 0.15380 0.15807 0.15828 0.15987 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16010 Eigenvalues --- 0.16029 0.16051 0.16116 0.17015 0.18440 Eigenvalues --- 0.19457 0.20005 0.20808 0.22059 0.22421 Eigenvalues --- 0.22945 0.23193 0.23423 0.23648 0.23698 Eigenvalues --- 0.23915 0.24183 0.24691 0.24906 0.25009 Eigenvalues --- 0.25072 0.25535 0.25703 0.25854 0.25897 Eigenvalues --- 0.26666 0.28786 0.29181 0.30550 0.30963 Eigenvalues --- 0.33222 0.33656 0.34170 0.34456 0.34500 Eigenvalues --- 0.34579 0.34762 0.35031 0.35333 0.35422 Eigenvalues --- 0.35449 0.35468 0.35501 0.35518 0.35761 Eigenvalues --- 0.35925 0.35977 0.36144 0.36364 0.36601 Eigenvalues --- 0.39203 0.40970 0.41390 0.42176 0.42598 Eigenvalues --- 0.43233 0.44989 0.45471 0.45623 0.46698 Eigenvalues --- 0.46944 0.47311 0.47708 0.47866 0.47950 Eigenvalues --- 0.48263 0.48438 0.49894 0.51217 0.51945 Eigenvalues --- 0.53480 0.54015 0.54687 0.57574 0.58117 Eigenvalues --- 0.62803 0.63756 1.26784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.30486159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80207422D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 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2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 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 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.635650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932669 6.655194 2 9 0 -2.048458 10.786316 2.831778 3 9 0 2.369593 9.510069 -0.033299 4 8 0 1.063263 8.401873 4.432475 5 7 0 1.116149 11.122840 5.115053 6 7 0 2.082048 10.826807 6.007291 7 7 0 2.796585 12.409271 4.554808 8 7 0 -0.504007 7.371624 6.474170 9 7 0 3.790330 4.335380 11.992554 10 6 0 3.063895 11.625437 5.630496 11 6 0 1.562587 12.059152 4.254262 12 6 0 -0.124553 10.393507 5.118204 13 6 0 -0.076255 9.167880 4.167953 14 6 0 -1.366542 8.305733 4.350764 15 6 0 -1.345536 7.084248 3.427065 16 6 0 -1.491306 7.859256 5.778577 17 6 0 -2.204447 7.262038 8.025263 18 6 0 -0.879866 7.033831 7.754589 19 6 0 3.001852 4.797981 11.275753 20 6 0 0.115779 6.469313 8.673837 21 6 0 -0.119549 6.404990 10.053565 22 6 0 0.820893 5.856441 10.908802 23 6 0 2.028328 5.364737 10.395351 24 6 0 2.278093 5.434401 9.019395 25 6 0 1.328982 5.981796 8.171413 26 6 0 0.036606 9.654008 2.730893 27 6 0 1.163765 9.344270 1.971470 28 6 0 1.277961 9.821958 0.674981 29 6 0 0.301315 10.612544 0.089008 30 6 0 -0.827806 10.929818 0.836435 31 6 0 -0.939404 10.449642 2.130135 32 1 0 4.007926 11.647193 6.157375 33 1 0 0.960223 12.445483 3.443392 34 1 0 0.944309 8.018631 5.319624 35 1 0 -2.230677 8.930532 4.106706 36 1 0 -2.751805 7.052580 8.932902 37 1 0 -1.038854 6.806196 10.468501 38 1 0 0.634335 5.812788 11.976574 39 1 0 3.215006 5.056813 8.623773 40 1 0 1.516951 6.032180 7.104683 41 1 0 1.949476 8.739804 2.406817 42 1 0 0.429799 10.968729 -0.926753 43 1 0 -1.624431 11.544366 0.431895 44 1 0 -0.941881 11.060913 4.837142 45 1 0 -0.279922 10.058418 6.145528 46 1 0 -0.449777 6.490513 3.621308 47 1 0 -2.227572 6.459928 3.592030 48 1 0 -1.333181 7.398114 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646093 4.234456 4.783068 0.000000 5 N 5.422753 3.916801 5.538744 2.805775 0.000000 6 N 5.875137 5.210240 6.189121 3.065660 1.347844 7 N 7.611262 5.392333 5.444119 4.367907 2.189211 8 N 2.554530 5.226133 7.428168 2.772411 4.306242 9 N 9.348536 12.634313 13.168791 9.007111 10.026010 10 C 7.164574 5.888387 6.085673 3.978586 2.076536 11 C 6.596558 4.084510 5.052946 3.695508 1.347943 12 C 4.077554 3.013877 5.791305 2.418210 1.439193 13 C 4.024871 2.879980 4.873376 1.398299 2.478042 14 C 2.843208 2.987578 5.884653 2.433079 3.831969 15 C 3.720688 3.814941 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938068 4.229665 17 C 1.715597 6.278309 9.534983 4.988514 5.865276 18 C 2.543125 6.299272 8.794427 4.084572 5.260344 19 C 8.189818 11.518095 12.267770 7.973494 9.028507 20 C 3.982412 7.579584 9.494214 4.756223 5.943147 21 C 4.703172 8.664348 10.843532 6.081384 6.940746 22 C 6.076482 9.888133 11.639460 6.962813 7.835155 23 C 6.764796 10.159791 11.227510 6.761022 7.865708 24 C 6.291200 9.254656 9.928279 5.596564 6.996595 25 C 4.975422 7.937394 8.991601 4.461730 5.984728 26 C 5.246042 2.374825 3.619987 2.348883 3.001183 27 C 6.417178 3.624639 2.345338 2.637188 3.612159 28 C 7.585794 4.080052 1.338132 4.022624 4.629548 29 C 7.818346 3.615856 2.346953 4.932884 5.117176 30 C 6.893049 2.343497 3.604925 4.785202 4.703487 31 C 5.569070 1.354863 4.063583 3.674889 3.686222 32 H 7.937924 6.962794 6.750991 4.709397 3.118294 33 H 6.803096 3.489852 4.763440 4.164095 2.137322 34 H 4.155314 4.775575 5.736689 0.973682 3.115685 35 H 2.840151 2.258889 6.215946 3.351962 4.126041 36 H 2.453375 7.187433 10.614176 6.052204 6.789996 37 H 4.428950 8.670652 11.367333 6.587768 7.206723 38 H 6.778183 10.749915 12.685349 7.987538 8.689607 39 H 7.116373 9.699406 9.771956 5.778097 7.315258 40 H 4.911491 7.319268 7.985831 3.600274 5.480337 41 H 6.564637 4.511350 2.593063 2.236708 3.702410 42 H 8.854137 4.505729 2.586262 5.975899 6.082619 43 H 7.323759 2.552230 4.506329 5.753574 5.442466 44 H 4.157440 2.306817 6.090335 3.354826 2.077632 45 H 3.481498 3.826029 6.745259 2.735478 2.035653 46 H 4.211281 4.651136 5.515680 2.569160 5.112911 47 H 3.483188 4.396328 6.601538 3.912428 5.936566 48 H 4.615701 3.492195 4.898574 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340961 6.321055 0.000000 9 N 8.993344 11.022492 7.623168 0.000000 10 C 1.320533 1.357555 5.615749 9.703011 0.000000 11 C 2.204910 1.317445 5.583164 11.157987 2.082320 12 C 2.418122 3.593573 3.333827 9.964131 3.456342 13 C 3.285342 4.348503 2.954343 9.976368 4.247253 14 C 4.581776 5.849127 2.474950 10.037629 5.682158 15 C 5.693210 6.839944 3.174209 10.358620 6.702282 16 C 4.650540 6.370734 1.302456 8.884081 5.912352 17 C 5.929066 7.971724 2.304212 7.761577 7.247730 18 C 5.119830 7.256049 1.376535 6.859498 6.414661 19 C 8.059124 10.156031 6.478417 1.161681 8.859285 20 C 5.473978 7.709489 2.456998 5.391649 6.673749 21 C 6.385282 8.648211 3.727501 4.830126 7.546584 22 C 7.093649 9.338960 4.870021 3.507948 8.134672 23 C 7.006580 9.183007 5.080943 2.591387 7.935528 24 C 6.179745 8.297601 4.239232 3.512034 7.101482 25 C 5.359540 7.519716 2.858690 4.834257 6.427820 26 C 4.036591 4.305301 4.417426 11.320628 4.632354 27 C 4.396477 4.328275 5.191059 11.506952 4.711972 28 C 5.485417 4.904433 6.542945 12.825833 5.567695 29 C 6.184092 5.421990 7.205720 13.902174 6.274225 30 C 5.934275 5.399194 6.674552 13.757645 6.213875 31 C 4.929885 4.865881 5.341760 12.530838 5.446231 32 H 2.098706 2.148565 6.224017 9.357312 1.081327 33 H 3.232983 2.146807 6.088811 12.119053 3.143459 34 H 3.106958 4.826343 1.961941 8.135981 4.195037 35 H 5.080125 6.129908 3.319106 10.934101 6.133265 36 H 6.794860 8.868285 3.346603 7.716488 8.101807 37 H 6.768142 9.004266 4.069454 5.634598 7.966425 38 H 7.928973 10.162260 5.831145 3.484723 8.942168 39 H 6.436024 8.413691 4.879571 3.492871 7.220067 40 H 4.950965 6.986173 2.505181 5.651430 5.987553 41 H 4.163720 4.335487 4.943162 10.708597 4.467763 42 H 7.129589 6.142015 8.281595 14.906475 7.096989 43 H 6.733344 6.106706 7.428069 14.660763 7.000888 44 H 3.250877 3.984207 4.059858 10.900759 4.122419 45 H 2.487656 4.185904 2.716078 9.138262 3.728527 46 H 5.559362 6.814836 2.986322 9.628129 6.538362 47 H 6.593629 7.846259 3.479741 10.549771 7.670558 48 H 6.047749 6.848024 4.177145 11.314920 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171004 4.752162 4.800028 3.910668 4.681106 18 C 6.593309 4.336871 4.250167 3.666145 4.352799 19 C 10.202815 8.888179 8.893344 8.907449 9.258979 20 C 7.271327 5.300904 5.255676 4.925310 5.481077 21 C 8.272307 6.345556 6.501989 6.139198 6.773104 22 C 9.127247 7.416863 7.563699 7.334287 7.885259 23 C 9.096433 7.600770 7.594317 7.530712 7.930743 24 C 8.191812 6.751647 6.558834 6.582099 6.864899 25 C 7.234149 5.558601 5.305988 5.221483 5.556733 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569423 3.558454 2.528498 3.625197 3.677370 28 C 4.230520 4.694246 3.802969 4.775324 4.685270 29 C 4.586156 5.051946 4.343663 5.125007 5.128705 30 C 4.320986 4.372155 3.842951 4.418888 4.665599 31 C 3.655461 3.097691 2.557468 3.116086 3.629442 32 H 3.125897 4.441733 5.175454 6.581346 7.545503 33 H 1.081481 2.862226 3.513111 4.834738 5.836063 34 H 4.224107 2.612101 1.920591 2.522132 3.114199 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097495 5.711056 5.859846 4.948265 5.682678 37 H 8.542706 6.506184 6.797136 6.307353 7.053594 38 H 9.975612 8.282279 8.528549 8.268692 8.867390 39 H 8.417593 7.205690 6.898377 7.057243 7.205194 40 H 6.667187 5.065749 4.582063 4.589951 4.777610 41 H 3.818482 3.793145 2.718168 3.868246 3.826079 42 H 5.414346 6.097516 5.427263 6.178235 6.098913 43 H 5.003257 5.053277 4.690700 5.090461 5.379728 44 H 2.758367 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167884 46 H 5.954829 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973000 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941834 3.759071 2.453570 2.421994 25 C 4.147836 3.761050 2.481839 3.719790 1.400701 26 C 3.852795 6.226892 5.739580 10.265880 6.742932 27 C 4.873267 7.233875 6.554314 10.517461 7.367861 28 C 6.129252 8.526840 7.908902 11.857002 8.750577 29 C 6.570030 8.971559 8.541869 12.893615 9.534154 30 C 5.856053 8.187002 7.939918 12.698231 9.067046 31 C 4.508418 6.820094 6.580715 11.450638 7.731524 32 H 6.688311 7.830209 6.908308 8.609395 6.949232 33 H 5.700575 7.607679 7.159492 11.135457 7.986566 34 H 2.483598 4.219903 3.197891 7.076832 3.786502 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608838 2.937747 37 H 4.827943 2.745144 2.728079 4.583872 2.160437 38 H 6.864514 5.076601 4.648538 2.669479 3.407051 39 H 6.172374 5.881471 4.629477 2.673093 3.406299 40 H 3.761166 4.026018 2.677763 4.596303 2.148630 41 H 4.897256 7.141834 6.286031 9.762350 6.913256 42 H 7.636814 10.040787 9.621038 13.913833 10.607294 43 H 6.494981 8.736933 8.632564 13.583279 9.834333 44 H 3.382126 5.117582 4.973202 9.809845 6.076320 45 H 2.537404 3.880328 3.478094 8.047449 4.408015 46 H 2.758995 4.803013 4.190965 8.565567 5.084128 47 H 2.698369 4.505271 4.412775 9.441851 5.596084 48 H 3.433132 5.713490 5.405728 10.231493 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012617 9.050680 9.006037 7.897759 6.689890 27 C 8.695201 9.599917 9.356598 8.136464 7.054986 28 C 10.079015 10.984777 10.719863 9.480515 8.422941 29 C 10.824650 11.830403 11.693706 10.510597 9.371510 30 C 10.292288 11.397804 11.423682 10.334750 9.106951 31 C 8.933763 10.062859 10.147782 9.108613 7.848839 32 H 7.726386 8.140396 7.832529 7.055655 6.582539 33 H 9.019304 9.958274 9.980358 9.054494 8.016821 34 H 5.113300 5.994098 5.829344 4.705904 3.525532 35 H 6.797085 8.064157 8.390535 7.529041 6.155328 36 H 2.933263 4.254304 5.276101 5.284493 4.287105 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258631 9.048272 8.672598 7.399991 6.420451 42 H 11.903651 12.898403 12.733816 11.531299 10.414157 43 H 11.011558 12.169539 12.280103 11.238618 9.978225 44 H 7.040236 8.188954 8.494837 7.714734 6.486264 45 H 5.352197 6.446486 6.739410 6.015321 4.828212 46 H 6.441297 7.424568 7.300413 6.139706 4.911846 47 H 6.796927 7.949370 8.099216 7.128045 5.817941 48 H 7.831936 8.930468 8.926167 7.808709 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560081 6.390683 7.185718 7.225741 33 H 3.025401 3.438822 3.827262 3.878881 3.505783 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280630 8.309336 9.596964 10.010462 9.180824 37 H 8.314880 9.137444 10.505974 11.136347 10.479767 38 H 10.029700 10.623266 12.008901 12.824305 12.346035 39 H 8.121728 8.175758 9.467948 10.592354 10.558369 40 H 5.868483 6.119196 7.467302 8.466240 8.293111 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948757 4.877119 4.928625 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322215 3.670071 4.771211 5.480185 5.254127 47 H 4.008767 4.737807 5.665791 5.992550 5.434387 48 H 2.662393 3.192076 3.949806 4.272453 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430692 4.822244 4.808067 0.000000 35 H 2.807474 7.106733 4.793402 3.518987 0.000000 36 H 7.816807 8.631801 8.543844 5.258355 5.204848 37 H 9.100162 8.215294 9.227677 5.649237 6.812172 38 H 10.996793 8.904184 10.812680 7.019745 8.936636 39 H 9.407926 7.081310 9.301227 4.984560 8.066292 40 H 7.091811 6.215362 7.405771 2.731363 5.606517 41 H 3.368342 5.172698 3.973054 3.164632 4.516600 42 H 3.389504 7.965437 4.643309 6.927122 6.047156 43 H 2.133472 8.032132 4.069591 6.551269 4.550153 44 H 2.775166 5.156290 2.734515 3.611922 2.594813 45 H 4.087953 4.572744 3.812817 2.518251 3.038810 46 H 4.258877 7.272834 6.122207 2.676359 3.059560 47 H 4.440082 8.507065 6.783141 3.933823 2.523645 48 H 3.086978 7.800570 5.644992 3.769882 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313650 0.000000 38 H 4.718790 2.461850 0.000000 39 H 6.299324 4.955672 4.297980 0.000000 40 H 4.754564 4.294940 4.956054 2.478380 0.000000 41 H 8.218184 8.812475 10.093427 7.335975 5.439508 42 H 11.075723 12.220289 13.896814 11.572411 9.489752 43 H 9.680611 11.114253 13.085589 11.515875 9.207529 44 H 6.009810 7.058628 8.999932 8.226026 6.039516 45 H 4.786933 5.462694 7.270650 6.585763 4.512131 46 H 5.816208 6.879733 8.452520 6.364809 4.026412 47 H 5.399164 6.987046 8.883124 7.543795 5.152005 48 H 6.713371 8.115237 9.923413 8.071523 5.684140 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443054 6.090451 4.754890 4.373841 47 H 4.904110 6.914500 6.016788 4.936838 4.823155 48 H 3.546361 5.176249 4.590453 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085230064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711076275 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000013 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000856 -0.000000565 2 9 -0.000000021 -0.000000351 -0.000000260 3 9 0.000000742 0.000000845 0.000000437 4 8 0.000000209 0.000000250 0.000000015 5 7 -0.000000494 0.000000143 0.000000423 6 7 -0.000000634 0.000000396 0.000000451 7 7 -0.000000737 0.000000632 0.000000778 8 7 0.000000104 -0.000000285 -0.000000221 9 7 -0.000000211 0.000000302 0.000000312 10 6 -0.000000715 0.000000553 0.000000672 11 6 -0.000000607 0.000000344 0.000000386 12 6 -0.000000332 0.000000002 0.000000031 13 6 0.000000108 -0.000000073 -0.000000049 14 6 0.000000267 -0.000000334 -0.000000283 15 6 0.000000683 -0.000000230 -0.000000410 16 6 0.000000102 -0.000000394 -0.000000410 17 6 -0.000000126 -0.000000715 -0.000000628 18 6 -0.000000149 -0.000000462 -0.000000223 19 6 -0.000000234 0.000000201 0.000000183 20 6 -0.000000072 -0.000000289 -0.000000209 21 6 -0.000000315 -0.000000456 -0.000000238 22 6 -0.000000358 -0.000000293 -0.000000107 23 6 -0.000000159 0.000000027 0.000000045 24 6 0.000000044 0.000000196 0.000000139 25 6 0.000000099 0.000000045 0.000000024 26 6 0.000000230 0.000000154 0.000000057 27 6 0.000000443 0.000000430 0.000000217 28 6 0.000000570 0.000000563 0.000000240 29 6 0.000000453 0.000000372 0.000000161 30 6 0.000000292 0.000000070 -0.000000033 31 6 0.000000140 -0.000000053 -0.000000111 32 1 -0.000000817 0.000000773 0.000000875 33 1 -0.000000525 0.000000295 0.000000405 34 1 0.000000106 0.000000165 0.000000105 35 1 0.000000138 -0.000000451 -0.000000439 36 1 -0.000000293 -0.000000943 -0.000000650 37 1 -0.000000520 -0.000000682 -0.000000362 38 1 -0.000000556 -0.000000418 -0.000000152 39 1 0.000000208 0.000000439 0.000000271 40 1 0.000000275 0.000000153 0.000000043 41 1 0.000000500 0.000000578 0.000000302 42 1 0.000000594 0.000000482 0.000000192 43 1 0.000000214 -0.000000078 -0.000000125 44 1 -0.000000469 -0.000000249 -0.000000045 45 1 -0.000000469 -0.000000178 0.000000018 46 1 0.000000778 -0.000000039 -0.000000283 47 1 0.000000796 -0.000000435 -0.000000607 48 1 0.000000793 -0.000000148 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000943 RMS 0.000000407 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 0.000000026 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= 1.59D-11 DEPred=-2.64D-12 R=-6.04D+00 Trust test=-6.04D+00 RLast= 3.06D-05 DXMaxT set to 5.72D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= 0 Eigenvalues --- 0.00088 0.00305 0.00361 0.00512 0.00530 Eigenvalues --- 0.00809 0.01013 0.01165 0.01455 0.01614 Eigenvalues --- 0.01811 0.01940 0.02059 0.02083 0.02116 Eigenvalues --- 0.02140 0.02160 0.02173 0.02183 0.02194 Eigenvalues --- 0.02203 0.02213 0.02226 0.02234 0.02241 Eigenvalues --- 0.02251 0.02265 0.02270 0.02281 0.02375 Eigenvalues --- 0.02413 0.02508 0.02597 0.03379 0.04446 Eigenvalues --- 0.04554 0.05023 0.05156 0.05456 0.05583 Eigenvalues --- 0.05646 0.05730 0.05982 0.06423 0.07046 Eigenvalues --- 0.08026 0.08173 0.08377 0.09843 0.12868 Eigenvalues --- 0.15339 0.15851 0.15881 0.15987 0.15998 Eigenvalues --- 0.16002 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16014 0.16048 0.16126 0.17134 0.18727 Eigenvalues --- 0.19420 0.20029 0.20554 0.22040 0.22428 Eigenvalues --- 0.22952 0.23345 0.23440 0.23614 0.23737 Eigenvalues --- 0.23965 0.24206 0.24477 0.24921 0.25010 Eigenvalues --- 0.25111 0.25606 0.25840 0.25900 0.26128 Eigenvalues --- 0.27519 0.28997 0.29140 0.30551 0.31157 Eigenvalues --- 0.33265 0.33876 0.34116 0.34452 0.34498 Eigenvalues --- 0.34581 0.34717 0.34936 0.35340 0.35424 Eigenvalues --- 0.35440 0.35468 0.35502 0.35522 0.35776 Eigenvalues --- 0.35961 0.35995 0.36181 0.36235 0.36859 Eigenvalues --- 0.39638 0.41086 0.41331 0.42028 0.42619 Eigenvalues --- 0.43278 0.45117 0.45574 0.45675 0.46717 Eigenvalues --- 0.46956 0.47390 0.47754 0.47914 0.47978 Eigenvalues --- 0.48360 0.48566 0.50355 0.51559 0.52076 Eigenvalues --- 0.53444 0.54126 0.54868 0.57623 0.58427 Eigenvalues --- 0.62988 0.64474 1.26823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.25529706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40099 0.59901 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 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0.00000 2.09212 A55 2.10267 0.00000 -0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 0.00000 2.09832 A59 2.09020 0.00000 -0.00000 0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 0.00000 -0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 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0.00000 -0.94569 D7 -3.04305 0.00000 0.00000 -0.00000 0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 -0.00000 -0.00000 -0.00000 -0.00000 3.06966 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 0.00000 -0.00000 0.00000 0.00000 3.13150 D12 -3.06207 -0.00000 0.00000 -0.00000 -0.00000 -3.06207 D13 0.08158 0.00000 -0.00000 0.00000 0.00000 0.08158 D14 -1.59786 0.00000 0.00000 0.00000 0.00000 -1.59786 D15 2.54297 0.00000 0.00000 0.00000 0.00000 2.54297 D16 0.49279 0.00000 0.00000 0.00000 0.00000 0.49279 D17 1.44374 0.00000 0.00000 0.00000 0.00000 1.44374 D18 -0.69862 0.00000 0.00000 0.00000 0.00000 -0.69861 D19 -2.74880 0.00000 0.00000 0.00000 0.00000 -2.74879 D20 -0.00461 0.00000 -0.00000 0.00000 0.00000 -0.00461 D21 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D23 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 0.00000 -0.00000 0.00000 0.00000 0.00853 D25 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-0.00000 0.00000 -0.01249 D80 3.10686 0.00000 0.00000 -0.00000 0.00000 3.10686 D81 -3.13189 -0.00000 -0.00000 0.00000 -0.00000 -3.13189 D82 0.00364 0.00000 -0.00000 0.00000 -0.00000 0.00364 D83 0.00929 -0.00000 -0.00000 0.00000 -0.00000 0.00929 D84 -3.13836 0.00000 -0.00000 0.00000 -0.00000 -3.13836 D85 0.00648 0.00000 -0.00000 0.00000 0.00000 0.00648 D86 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 -0.00000 0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 -0.00000 0.00000 -0.00000 0.01812 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D91 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 -0.00000 0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 -0.00000 0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 -0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 -0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 -0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 -0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.507944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989583 7.932670 6.655194 2 9 0 -2.048458 10.786317 2.831778 3 9 0 2.369592 9.510065 -0.033300 4 8 0 1.063263 8.401872 4.432475 5 7 0 1.116150 11.122839 5.115053 6 7 0 2.082050 10.826805 6.007289 7 7 0 2.796586 12.409271 4.554807 8 7 0 -0.504008 7.371626 6.474170 9 7 0 3.790331 4.335381 11.992554 10 6 0 3.063898 11.625434 5.630493 11 6 0 1.562588 12.059153 4.254262 12 6 0 -0.124552 10.393507 5.118204 13 6 0 -0.076255 9.167881 4.167954 14 6 0 -1.366543 8.305734 4.350765 15 6 0 -1.345538 7.084249 3.427066 16 6 0 -1.491306 7.859257 5.778578 17 6 0 -2.204448 7.262038 8.025263 18 6 0 -0.879866 7.033831 7.754590 19 6 0 3.001852 4.797982 11.275753 20 6 0 0.115779 6.469314 8.673838 21 6 0 -0.119553 6.404982 10.053565 22 6 0 0.820890 5.856433 10.908801 23 6 0 2.028328 5.364737 10.395351 24 6 0 2.278097 5.434410 9.019396 25 6 0 1.328985 5.981804 8.171414 26 6 0 0.036606 9.654008 2.730893 27 6 0 1.163765 9.344269 1.971470 28 6 0 1.277960 9.821956 0.674981 29 6 0 0.301314 10.612542 0.089007 30 6 0 -0.827806 10.929817 0.836434 31 6 0 -0.939404 10.449642 2.130135 32 1 0 4.007930 11.647189 6.157370 33 1 0 0.960223 12.445485 3.443394 34 1 0 0.944308 8.018630 5.319624 35 1 0 -2.230677 8.930534 4.106707 36 1 0 -2.751806 7.052580 8.932902 37 1 0 -1.038861 6.806181 10.468501 38 1 0 0.634329 5.812773 11.976573 39 1 0 3.215013 5.056829 8.623775 40 1 0 1.516957 6.032195 7.104685 41 1 0 1.949475 8.739803 2.406817 42 1 0 0.429799 10.968727 -0.926754 43 1 0 -1.624431 11.544365 0.431894 44 1 0 -0.941879 11.060914 4.837142 45 1 0 -0.279921 10.058419 6.145528 46 1 0 -0.449779 6.490513 3.621308 47 1 0 -2.227574 6.459930 3.592031 48 1 0 -1.333183 7.398115 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862873 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646094 4.234456 4.783068 0.000000 5 N 5.422754 3.916802 5.538745 2.805775 0.000000 6 N 5.875139 5.210240 6.189119 3.065659 1.347844 7 N 7.611263 5.392333 5.444120 4.367908 2.189211 8 N 2.554530 5.226133 7.428167 2.772411 4.306242 9 N 9.348536 12.634313 13.168790 9.007110 10.026009 10 C 7.164576 5.888387 6.085672 3.978585 2.076536 11 C 6.596559 4.084510 5.052948 3.695509 1.347943 12 C 4.077556 3.013877 5.791305 2.418210 1.439193 13 C 4.024872 2.879981 4.873376 1.398299 2.478042 14 C 2.843208 2.987578 5.884653 2.433079 3.831969 15 C 3.720688 3.814941 5.626802 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938069 4.229665 17 C 1.715597 6.278310 9.534983 4.988515 5.865278 18 C 2.543125 6.299273 8.794427 4.084573 5.260345 19 C 8.189818 11.518095 12.267769 7.973493 9.028506 20 C 3.982412 7.579585 9.494214 4.756224 5.943147 21 C 4.703172 8.664351 10.843534 6.081387 6.940752 22 C 6.076482 9.888135 11.639462 6.962815 7.835160 23 C 6.764797 10.159791 11.227509 6.761022 7.865707 24 C 6.291200 9.254653 9.928275 5.596561 6.996588 25 C 4.975422 7.937391 8.991597 4.461726 5.984721 26 C 5.246043 2.374825 3.619987 2.348883 3.001183 27 C 6.417179 3.624639 2.345338 2.637188 3.612159 28 C 7.585795 4.080052 1.338132 4.022623 4.629549 29 C 7.818346 3.615856 2.346953 4.932884 5.117177 30 C 6.893050 2.343497 3.604925 4.785202 4.703488 31 C 5.569071 1.354863 4.063583 3.674889 3.686222 32 H 7.937926 6.962794 6.750989 4.709396 3.118294 33 H 6.803097 3.489852 4.763445 4.164097 2.137322 34 H 4.155315 4.775575 5.736689 0.973682 3.115685 35 H 2.840152 2.258889 6.215946 3.351962 4.126041 36 H 2.453375 7.187434 10.614176 6.052205 6.789998 37 H 4.428950 8.670658 11.367338 6.587773 7.206734 38 H 6.778183 10.749919 12.685352 7.987542 8.689616 39 H 7.116374 9.699402 9.771950 5.778091 7.315247 40 H 4.911491 7.319262 7.985825 3.600266 5.480323 41 H 6.564638 4.511350 2.593063 2.236708 3.702410 42 H 8.854138 4.505729 2.586262 5.975898 6.082620 43 H 7.323759 2.552230 4.506329 5.753574 5.442467 44 H 4.157441 2.306817 6.090335 3.354826 2.077632 45 H 3.481499 3.826029 6.745260 2.735478 2.035653 46 H 4.211280 4.651136 5.515679 2.569159 5.112910 47 H 3.483187 4.396328 6.601537 3.912428 5.936566 48 H 4.615701 3.492195 4.898573 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340961 6.321056 0.000000 9 N 8.993342 11.022491 7.623168 0.000000 10 C 1.320533 1.357555 5.615748 9.703010 0.000000 11 C 2.204909 1.317445 5.583164 11.157986 2.082320 12 C 2.418122 3.593573 3.333827 9.964130 3.456342 13 C 3.285341 4.348503 2.954343 9.976367 4.247252 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693209 6.839945 3.174209 10.358620 6.702281 16 C 4.650540 6.370735 1.302456 8.884081 5.912352 17 C 5.929068 7.971726 2.304212 7.761578 7.247732 18 C 5.119830 7.256050 1.376535 6.859498 6.414662 19 C 8.059122 10.156031 6.478417 1.161681 8.859284 20 C 5.473978 7.709490 2.456998 5.391649 6.673749 21 C 6.385290 8.648219 3.727502 4.830126 7.546592 22 C 7.093655 9.338967 4.870022 3.507949 8.134679 23 C 7.006579 9.183007 5.080943 2.591387 7.935528 24 C 6.179737 8.297594 4.239231 3.512034 7.101474 25 C 5.359531 7.519709 2.858689 4.834257 6.427811 26 C 4.036590 4.305302 4.417426 11.320627 4.632353 27 C 4.396475 4.328276 5.191059 11.506951 4.711971 28 C 5.485416 4.904434 6.542945 12.825832 5.567693 29 C 6.184092 5.421991 7.205720 13.902173 6.274224 30 C 5.934274 5.399194 6.674552 13.757645 6.213875 31 C 4.929885 4.865881 5.341760 12.530838 5.446230 32 H 2.098706 2.148565 6.224017 9.357310 1.081327 33 H 3.232983 2.146807 6.088811 12.119052 3.143459 34 H 3.106957 4.826344 1.961941 8.135980 4.195037 35 H 5.080125 6.129908 3.319106 10.934101 6.133264 36 H 6.794863 8.868287 3.346603 7.716489 8.101810 37 H 6.768155 9.004279 4.069456 5.634598 7.966439 38 H 7.928983 10.162271 5.831146 3.484723 8.942179 39 H 6.436010 8.413678 4.879570 3.492871 7.220051 40 H 4.950949 6.986159 2.505179 5.651430 5.987536 41 H 4.163718 4.335488 4.943162 10.708596 4.467762 42 H 7.129588 6.142016 8.281595 14.906474 7.096988 43 H 6.733344 6.106706 7.428069 14.660762 7.000888 44 H 3.250877 3.984206 4.059858 10.900759 4.122419 45 H 2.487657 4.185904 2.716078 9.138262 3.728528 46 H 5.559360 6.814837 2.986322 9.628130 6.538361 47 H 6.593628 7.846259 3.479741 10.549772 7.670557 48 H 6.047748 6.848024 4.177145 11.314920 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171006 4.752164 4.800029 3.910668 4.681106 18 C 6.593310 4.336872 4.250167 3.666145 4.352799 19 C 10.202814 8.888178 8.893344 8.907449 9.258980 20 C 7.271328 5.300904 5.255676 4.925310 5.481077 21 C 8.272313 6.345561 6.501992 6.139200 6.773104 22 C 9.127253 7.416867 7.563701 7.334288 7.885258 23 C 9.096432 7.600769 7.594316 7.530712 7.930743 24 C 8.191805 6.751642 6.558831 6.582098 6.864900 25 C 7.234142 5.558595 5.305985 5.221482 5.556734 26 C 3.230169 2.504413 1.521249 2.531927 2.999773 27 C 3.569424 3.558454 2.528498 3.625197 3.677370 28 C 4.230522 4.694246 3.802969 4.775324 4.685270 29 C 4.586157 5.051946 4.343663 5.125007 5.128705 30 C 4.320987 4.372156 3.842951 4.418888 4.665599 31 C 3.655462 3.097692 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175453 6.581345 7.545502 33 H 1.081482 2.862226 3.513113 4.834739 5.836064 34 H 4.224108 2.612101 1.920591 2.522132 3.114199 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097496 5.711058 5.859847 4.948265 5.682678 37 H 8.542717 6.506193 6.797141 6.307355 7.053593 38 H 9.975621 8.282286 8.528553 8.268693 8.867389 39 H 8.417582 7.205682 6.898372 7.057241 7.205195 40 H 6.667174 5.065738 4.582056 4.589949 4.777612 41 H 3.818484 3.793145 2.718168 3.868246 3.826078 42 H 5.414348 6.097516 5.427263 6.178235 6.098913 43 H 5.003258 5.053277 4.690700 5.090461 5.379728 44 H 2.758366 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167884 46 H 5.954830 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941834 3.759071 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739580 10.265880 6.742932 27 C 4.873267 7.233875 6.554314 10.517460 7.367861 28 C 6.129252 8.526840 7.908902 11.857002 8.750577 29 C 6.570030 8.971560 8.541869 12.893615 9.534154 30 C 5.856053 8.187002 7.939918 12.698230 9.067047 31 C 4.508418 6.820095 6.580715 11.450637 7.731525 32 H 6.688311 7.830211 6.908309 8.609394 6.949233 33 H 5.700576 7.607680 7.159493 11.135456 7.986567 34 H 2.483598 4.219903 3.197891 7.076831 3.786502 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608839 2.937747 37 H 4.827945 2.745143 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407051 39 H 6.172373 5.881472 4.629477 2.673093 3.406299 40 H 3.761165 4.026019 2.677763 4.596303 2.148630 41 H 4.897256 7.141835 6.286031 9.762349 6.913256 42 H 7.636814 10.040788 9.621038 13.913832 10.607294 43 H 6.494981 8.736933 8.632565 13.583278 9.834333 44 H 3.382127 5.117584 4.973203 9.809845 6.076321 45 H 2.537404 3.880329 3.478095 8.047449 4.408016 46 H 2.758995 4.803012 4.190965 8.565567 5.084128 47 H 2.698369 4.505270 4.412774 9.441851 5.596084 48 H 3.433132 5.713490 5.405728 10.231494 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012620 9.050682 9.006037 7.897756 6.689887 27 C 8.695204 9.599919 9.356597 8.136461 7.054982 28 C 10.079018 10.984779 10.719862 9.480512 8.422938 29 C 10.824653 11.830405 11.693706 10.510593 9.371507 30 C 10.292291 11.397807 11.423681 10.334747 9.106948 31 C 8.933766 10.062862 10.147782 9.108611 7.848836 32 H 7.726395 8.140404 7.832528 7.055646 6.582530 33 H 9.019310 9.958279 9.980357 9.054488 8.016815 34 H 5.113303 5.994100 5.829344 4.705901 3.525528 35 H 6.797086 8.064158 8.390535 7.529040 6.155327 36 H 2.933262 4.254304 5.276102 5.284494 4.287106 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258633 9.048274 8.672598 7.399988 6.420447 42 H 11.903654 12.898406 12.733815 11.531296 10.414154 43 H 11.011561 12.169542 12.280102 11.238615 9.978222 44 H 7.040241 8.188958 8.494837 7.714729 6.486259 45 H 5.352202 6.446490 6.739410 6.015316 4.828206 46 H 6.441296 7.424568 7.300414 6.139708 4.911848 47 H 6.796925 7.949369 8.099217 7.128047 5.817944 48 H 7.831935 8.930468 8.926168 7.808709 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611143 5.560079 6.390681 7.185717 7.225740 33 H 3.025403 3.438826 3.827267 3.878885 3.505786 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280631 8.309336 9.596965 10.010462 9.180824 37 H 8.314885 9.137450 10.505979 11.136353 10.479772 38 H 10.029703 10.623269 12.008905 12.824309 12.346039 39 H 8.121723 8.175752 9.467943 10.592349 10.558364 40 H 5.868477 6.119189 7.467296 8.466234 8.293105 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670070 4.771210 5.480184 5.254127 47 H 4.008766 4.737807 5.665790 5.992549 5.434387 48 H 2.662393 3.192076 3.949805 4.272452 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430692 4.822244 4.808069 0.000000 35 H 2.807474 7.106733 4.793402 3.518987 0.000000 36 H 7.816807 8.631804 8.543845 5.258355 5.204849 37 H 9.100168 8.215309 9.227687 5.649242 6.812175 38 H 10.996797 8.904197 10.812688 7.019749 8.936637 39 H 9.407921 7.081293 9.301218 4.984555 8.066290 40 H 7.091805 6.215345 7.405761 2.731355 5.606515 41 H 3.368342 5.172696 3.973058 3.164631 4.516600 42 H 3.389504 7.965435 4.643313 6.927122 6.047156 43 H 2.133472 8.032131 4.069592 6.551269 4.550153 44 H 2.775166 5.156290 2.734513 3.611922 2.594813 45 H 4.087953 4.572745 3.812816 2.518252 3.038810 46 H 4.258877 7.272832 6.122209 2.676359 3.059560 47 H 4.440082 8.507064 6.783142 3.933823 2.523646 48 H 3.086977 7.800568 5.644994 3.769882 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313646 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299326 4.955672 4.297980 0.000000 40 H 4.754566 4.294940 4.956054 2.478380 0.000000 41 H 8.218184 8.812479 10.093431 7.335969 5.439502 42 H 11.075723 12.220294 13.896818 11.572405 9.489746 43 H 9.680612 11.114259 13.085593 11.515870 9.207523 44 H 6.009812 7.058638 8.999939 8.226019 6.039507 45 H 4.786934 5.462704 7.270657 6.585755 4.512120 46 H 5.816208 6.879732 8.452519 6.364812 4.026416 47 H 5.399162 6.987043 8.883121 7.543799 5.152011 48 H 6.713370 8.115236 9.923413 8.071524 5.684142 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443053 6.090451 4.754890 4.373841 47 H 4.904110 6.914499 6.016788 4.936838 4.823155 48 H 3.546361 5.176248 4.590452 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084971990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710818203 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000005 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000881 -0.000000593 2 9 -0.000000021 -0.000000355 -0.000000261 3 9 0.000000747 0.000000851 0.000000439 4 8 0.000000200 0.000000230 0.000000047 5 7 -0.000000428 0.000000129 0.000000424 6 7 -0.000000665 0.000000312 0.000000418 7 7 -0.000000684 0.000000469 0.000000702 8 7 0.000000141 -0.000000265 -0.000000180 9 7 -0.000000204 0.000000302 0.000000323 10 6 -0.000000752 0.000000716 0.000000739 11 6 -0.000000664 0.000000467 0.000000427 12 6 -0.000000287 -0.000000008 0.000000047 13 6 0.000000069 -0.000000063 -0.000000044 14 6 0.000000311 -0.000000272 -0.000000325 15 6 0.000000665 -0.000000235 -0.000000390 16 6 0.000000038 -0.000000400 -0.000000419 17 6 -0.000000178 -0.000000693 -0.000000608 18 6 -0.000000168 -0.000000500 -0.000000249 19 6 -0.000000400 0.000000290 0.000000022 20 6 -0.000000058 -0.000000287 -0.000000188 21 6 -0.000000307 -0.000000463 -0.000000163 22 6 -0.000000243 -0.000000323 -0.000000150 23 6 -0.000000111 0.000000006 0.000000101 24 6 0.000000037 0.000000164 0.000000277 25 6 0.000000149 0.000000009 0.000000029 26 6 0.000000200 0.000000137 0.000000069 27 6 0.000000452 0.000000427 0.000000204 28 6 0.000000573 0.000000565 0.000000239 29 6 0.000000450 0.000000376 0.000000156 30 6 0.000000290 0.000000065 -0.000000030 31 6 0.000000149 -0.000000038 -0.000000097 32 1 -0.000000829 0.000000764 0.000000879 33 1 -0.000000517 0.000000290 0.000000393 34 1 0.000000093 0.000000200 0.000000085 35 1 0.000000147 -0.000000467 -0.000000426 36 1 -0.000000270 -0.000000930 -0.000000675 37 1 -0.000000499 -0.000000665 -0.000000372 38 1 -0.000000555 -0.000000386 -0.000000199 39 1 0.000000165 0.000000433 0.000000262 40 1 0.000000261 0.000000136 0.000000028 41 1 0.000000499 0.000000578 0.000000303 42 1 0.000000591 0.000000481 0.000000200 43 1 0.000000221 -0.000000083 -0.000000123 44 1 -0.000000485 -0.000000253 -0.000000048 45 1 -0.000000461 -0.000000185 0.000000004 46 1 0.000000785 -0.000000048 -0.000000284 47 1 0.000000784 -0.000000451 -0.000000610 48 1 0.000000794 -0.000000149 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 RMS 0.000000408 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 0.000000033 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= 5.00D-12 DEPred=-2.51D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 0 Eigenvalues --- 0.00103 0.00306 0.00357 0.00405 0.00667 Eigenvalues --- 0.00847 0.01039 0.01112 0.01515 0.01614 Eigenvalues --- 0.01810 0.01942 0.02062 0.02076 0.02107 Eigenvalues --- 0.02140 0.02152 0.02172 0.02183 0.02190 Eigenvalues --- 0.02201 0.02215 0.02226 0.02235 0.02242 Eigenvalues --- 0.02253 0.02265 0.02272 0.02276 0.02372 Eigenvalues --- 0.02416 0.02505 0.02611 0.03367 0.04153 Eigenvalues --- 0.04506 0.04844 0.05158 0.05360 0.05478 Eigenvalues --- 0.05591 0.05647 0.05907 0.06405 0.07018 Eigenvalues --- 0.08039 0.08115 0.08335 0.09844 0.12920 Eigenvalues --- 0.15164 0.15829 0.15845 0.15989 0.15992 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16011 Eigenvalues --- 0.16026 0.16050 0.16140 0.17053 0.18553 Eigenvalues --- 0.19322 0.19848 0.20957 0.22014 0.22422 Eigenvalues --- 0.22955 0.23227 0.23329 0.23556 0.23699 Eigenvalues --- 0.24042 0.24373 0.24416 0.24917 0.25010 Eigenvalues --- 0.25129 0.25545 0.25820 0.25891 0.25939 Eigenvalues --- 0.27337 0.28854 0.29114 0.30318 0.31121 Eigenvalues --- 0.33005 0.33717 0.33858 0.34457 0.34492 Eigenvalues --- 0.34589 0.34699 0.34923 0.35335 0.35424 Eigenvalues --- 0.35457 0.35477 0.35503 0.35524 0.35771 Eigenvalues --- 0.35925 0.35989 0.36020 0.36210 0.36727 Eigenvalues --- 0.39067 0.40923 0.41658 0.42516 0.42527 Eigenvalues --- 0.43294 0.45066 0.45557 0.46033 0.46710 Eigenvalues --- 0.46968 0.47331 0.47713 0.47867 0.47984 Eigenvalues --- 0.48375 0.48614 0.50363 0.51302 0.51660 Eigenvalues --- 0.53480 0.54068 0.54570 0.57603 0.58191 Eigenvalues --- 0.62840 0.63884 1.26824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.38537091D-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= 1.03397955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16073 0.00000 0.00000 0.00000 0.00000 2.16073 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17170 -0.00000 0.00000 -0.00000 -0.00000 1.17170 D6 -0.94569 0.00000 0.00000 -0.00000 -0.00000 -0.94569 D7 -3.04305 -0.00000 0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 0.00000 0.00000 0.00000 0.00000 3.06966 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 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0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 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 0.000010 0.000004 NO Predicted change in Energy=-1.447644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932661 6.655191 2 9 0 -2.048459 10.786316 2.831777 3 9 0 2.369594 9.510072 -0.033299 4 8 0 1.063263 8.401872 4.432474 5 7 0 1.116148 11.122838 5.115055 6 7 0 2.082047 10.826804 6.007292 7 7 0 2.796585 12.409269 4.554811 8 7 0 -0.504006 7.371625 6.474169 9 7 0 3.790331 4.335384 11.992556 10 6 0 3.063895 11.625434 5.630498 11 6 0 1.562586 12.059152 4.254264 12 6 0 -0.124554 10.393506 5.118204 13 6 0 -0.076255 9.167880 4.167953 14 6 0 -1.366543 8.305732 4.350763 15 6 0 -1.345537 7.084249 3.427063 16 6 0 -1.491306 7.859254 5.778576 17 6 0 -2.204447 7.262031 8.025260 18 6 0 -0.879865 7.033829 7.754588 19 6 0 3.001852 4.797985 11.275755 20 6 0 0.115781 6.469313 8.673837 21 6 0 -0.119544 6.405000 10.053566 22 6 0 0.820898 5.856451 10.908803 23 6 0 2.028328 5.364739 10.395352 24 6 0 2.278090 5.434394 9.019395 25 6 0 1.328979 5.981787 8.171412 26 6 0 0.036606 9.654009 2.730893 27 6 0 1.163766 9.344272 1.971470 28 6 0 1.277962 9.821961 0.674982 29 6 0 0.301315 10.612547 0.089008 30 6 0 -0.827806 10.929820 0.836435 31 6 0 -0.939404 10.449643 2.130134 32 1 0 4.007926 11.647190 6.157377 33 1 0 0.960222 12.445483 3.443396 34 1 0 0.944309 8.018632 5.319623 35 1 0 -2.230677 8.930533 4.106706 36 1 0 -2.751805 7.052569 8.932899 37 1 0 -1.038846 6.806213 10.468501 38 1 0 0.634342 5.812806 11.976576 39 1 0 3.215001 5.056799 8.623773 40 1 0 1.516946 6.032164 7.104681 41 1 0 1.949477 8.739806 2.406817 42 1 0 0.429801 10.968733 -0.926753 43 1 0 -1.624431 11.544368 0.431895 44 1 0 -0.941881 11.060913 4.837141 45 1 0 -0.279924 10.058417 6.145528 46 1 0 -0.449778 6.490513 3.621304 47 1 0 -2.227573 6.459928 3.592028 48 1 0 -1.333183 7.398116 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646095 4.234456 4.783067 0.000000 5 N 5.422756 3.916803 5.538745 2.805775 0.000000 6 N 5.875141 5.210242 6.189120 3.065660 1.347844 7 N 7.611266 5.392334 5.444117 4.367906 2.189211 8 N 2.554530 5.226133 7.428167 2.772410 4.306239 9 N 9.348535 12.634313 13.168792 9.007112 10.026007 10 C 7.164578 5.888389 6.085673 3.978586 2.076536 11 C 6.596562 4.084511 5.052946 3.695508 1.347943 12 C 4.077559 3.013878 5.791305 2.418210 1.439193 13 C 4.024873 2.879981 4.873376 1.398299 2.478042 14 C 2.843208 2.987578 5.884654 2.433079 3.831969 15 C 3.720686 3.814940 5.626804 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229664 17 C 1.715597 6.278311 9.534984 4.988515 5.865278 18 C 2.543125 6.299273 8.794427 4.084573 5.260343 19 C 8.189817 11.518095 12.267771 7.973495 9.028503 20 C 3.982411 7.579585 9.494214 4.756224 5.943144 21 C 4.703172 8.664345 10.843529 6.081382 6.940737 22 C 6.076481 9.888130 11.639458 6.962811 7.835146 23 C 6.764796 10.159791 11.227511 6.761023 7.865705 24 C 6.291199 9.254659 9.928282 5.596569 6.996598 25 C 4.975421 7.937398 8.991604 4.461734 5.984732 26 C 5.246044 2.374825 3.619987 2.348882 3.001183 27 C 6.417180 3.624639 2.345338 2.637187 3.612159 28 C 7.585796 4.080052 1.338132 4.022623 4.629549 29 C 7.818348 3.615856 2.346953 4.932884 5.117177 30 C 6.893053 2.343497 3.604925 4.785202 4.703488 31 C 5.569073 1.354863 4.063583 3.674889 3.686223 32 H 7.937927 6.962795 6.750990 4.709397 3.118294 33 H 6.803100 3.489854 4.763442 4.164095 2.137322 34 H 4.155315 4.775574 5.736689 0.973682 3.115682 35 H 2.840152 2.258889 6.215947 3.351962 4.126041 36 H 2.453375 7.187437 10.614177 6.052205 6.789999 37 H 4.428949 8.670645 11.367327 6.587763 7.206708 38 H 6.778183 10.749911 12.685345 7.987535 8.689595 39 H 7.116373 9.699412 9.771962 5.778103 7.315266 40 H 4.911490 7.319275 7.985838 3.600283 5.480348 41 H 6.564639 4.511350 2.593063 2.236707 3.702409 42 H 8.854140 4.505729 2.586262 5.975898 6.082620 43 H 7.323762 2.552230 4.506329 5.753573 5.442467 44 H 4.157446 2.306817 6.090333 3.354826 2.077632 45 H 3.481501 3.826029 6.745260 2.735479 2.035653 46 H 4.211279 4.651135 5.515679 2.569160 5.112910 47 H 3.483184 4.396327 6.601539 3.912428 5.936566 48 H 4.615699 3.492193 4.898576 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321052 0.000000 9 N 8.993340 11.022487 7.623168 0.000000 10 C 1.320533 1.357555 5.615745 9.703006 0.000000 11 C 2.204910 1.317445 5.583161 11.157983 2.082320 12 C 2.418122 3.593573 3.333825 9.964130 3.456342 13 C 3.285342 4.348502 2.954342 9.976368 4.247253 14 C 4.581775 5.849126 2.474950 10.037630 5.682158 15 C 5.693210 6.839944 3.174211 10.358623 6.702282 16 C 4.650539 6.370733 1.302456 8.884081 5.912351 17 C 5.929067 7.971725 2.304212 7.761576 7.247731 18 C 5.119827 7.256047 1.376535 6.859498 6.414658 19 C 8.059119 10.156026 6.478417 1.161681 8.859280 20 C 5.473974 7.709485 2.456998 5.391648 6.673745 21 C 6.385271 8.648200 3.727500 4.830126 7.546572 22 C 7.093639 9.338949 4.870020 3.507948 8.134660 23 C 7.006576 9.183003 5.080943 2.591387 7.935523 24 C 6.179748 8.297604 4.239234 3.512034 7.101485 25 C 5.359544 7.519720 2.858692 4.834257 6.427824 26 C 4.036591 4.305301 4.417426 11.320628 4.632354 27 C 4.396476 4.328273 5.191059 11.506953 4.711972 28 C 5.485417 4.904432 6.542945 12.825834 5.567694 29 C 6.184093 5.421990 7.205720 13.902175 6.274225 30 C 5.934275 5.399194 6.674552 13.757645 6.213876 31 C 4.929886 4.865882 5.341760 12.530839 5.446231 32 H 2.098706 2.148565 6.224013 9.357306 1.081327 33 H 3.232983 2.146807 6.088809 12.119050 3.143459 34 H 3.106955 4.826340 1.961941 8.135981 4.195034 35 H 5.080124 6.129907 3.319106 10.934101 6.133264 36 H 6.794862 8.868287 3.346603 7.716485 8.101809 37 H 6.768125 9.004249 4.069451 5.634598 7.966407 38 H 7.928959 10.162245 5.831144 3.484723 8.942152 39 H 6.436032 8.413699 4.879573 3.492870 7.220076 40 H 4.950977 6.986185 2.505184 5.651430 5.987565 41 H 4.163719 4.335484 4.943162 10.708598 4.467762 42 H 7.129589 6.142015 8.281595 14.906476 7.096989 43 H 6.733345 6.106707 7.428069 14.660763 7.000889 44 H 3.250877 3.984206 4.059857 10.900758 4.122419 45 H 2.487657 4.185904 2.716076 9.138261 3.728528 46 H 5.559361 6.814835 2.986325 9.628134 6.538362 47 H 6.593628 7.846258 3.479743 10.549774 7.670557 48 H 6.047749 6.848024 4.177147 11.314924 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411924 2.954071 2.511768 1.501186 2.480221 17 C 7.171006 4.752165 4.800029 3.910668 4.681106 18 C 6.593308 4.336871 4.250167 3.666145 4.352800 19 C 10.202811 8.888177 8.893344 8.907450 9.258982 20 C 7.271325 5.300903 5.255676 4.925310 5.481079 21 C 8.272297 6.345550 6.501986 6.139197 6.773107 22 C 9.127238 7.416858 7.563696 7.334286 7.885262 23 C 9.096429 7.600769 7.594317 7.530713 7.930746 24 C 8.191815 6.751650 6.558838 6.582101 6.864902 25 C 7.234153 5.558606 5.305992 5.221486 5.556735 26 C 3.230168 2.504412 1.521249 2.531928 2.999774 27 C 3.569422 3.558454 2.528498 3.625198 3.677371 28 C 4.230520 4.694246 3.802969 4.775325 4.685271 29 C 4.586156 5.051946 4.343663 5.125008 5.128706 30 C 4.320986 4.372155 3.842951 4.418889 4.665599 31 C 3.655462 3.097692 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175454 6.581345 7.545503 33 H 1.081482 2.862225 3.513112 4.834738 5.836063 34 H 4.224104 2.612100 1.920590 2.522132 3.114201 35 H 4.919236 2.756660 2.168322 1.093923 2.157348 36 H 8.097497 5.711060 5.859848 4.948266 5.682677 37 H 8.542690 6.506172 6.797129 6.307350 7.053596 38 H 9.975599 8.282271 8.528545 8.268691 8.867394 39 H 8.417602 7.205698 6.898383 7.057246 7.205197 40 H 6.667199 5.065759 4.582071 4.589955 4.777611 41 H 3.818481 3.793144 2.718168 3.868247 3.826080 42 H 5.414347 6.097516 5.427263 6.178236 6.098914 43 H 5.003258 5.053277 4.690700 5.090461 5.379728 44 H 2.758366 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167884 46 H 5.954829 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613833 5.697836 0.000000 20 C 3.591266 2.536239 1.467994 4.229979 0.000000 21 C 4.719335 3.032383 2.501762 3.717440 1.401131 22 C 5.973000 4.409442 3.771986 2.451850 2.422367 23 C 6.318627 5.208977 4.268147 1.429709 2.800274 24 C 5.530931 4.941832 3.759071 2.453570 2.421993 25 C 4.147837 3.761049 2.481839 3.719790 1.400701 26 C 3.852796 6.226894 5.739580 10.265881 6.742932 27 C 4.873268 7.233876 6.554314 10.517461 7.367861 28 C 6.129253 8.526841 7.908902 11.857003 8.750577 29 C 6.570030 8.971561 8.541869 12.893616 9.534154 30 C 5.856054 8.187004 7.939918 12.698231 9.067047 31 C 4.508419 6.820096 6.580715 11.450638 7.731525 32 H 6.688310 7.830210 6.908306 8.609389 6.949228 33 H 5.700575 7.607680 7.159491 11.135454 7.986564 34 H 2.483598 4.219904 3.197891 7.076832 3.786502 35 H 2.118834 4.259067 4.327727 9.790433 5.694045 36 H 3.491325 1.080408 2.211996 6.608835 2.937746 37 H 4.827940 2.745145 2.728078 4.583872 2.160437 38 H 6.864513 5.076601 4.648538 2.669478 3.407051 39 H 6.172376 5.881470 4.629477 2.673092 3.406298 40 H 3.761169 4.026016 2.677763 4.596303 2.148630 41 H 4.897256 7.141835 6.286031 9.762351 6.913256 42 H 7.636815 10.040789 9.621038 13.913833 10.607295 43 H 6.494982 8.736935 8.632565 13.583279 9.834334 44 H 3.382128 5.117586 4.973203 9.809844 6.076320 45 H 2.537403 3.880330 3.478094 8.047448 4.408014 46 H 2.758995 4.803013 4.190967 8.565571 5.084131 47 H 2.698369 4.505270 4.412776 9.441854 5.596086 48 H 3.433132 5.713490 5.405729 10.231497 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012614 9.050678 9.006038 7.897763 6.689894 27 C 8.695198 9.599915 9.356598 8.136468 7.054989 28 C 10.079012 10.984774 10.719863 9.480519 8.422945 29 C 10.824647 11.830400 11.693707 10.510600 9.371514 30 C 10.292285 11.397802 11.423682 10.334754 9.106955 31 C 8.933760 10.062857 10.147783 9.108617 7.848843 32 H 7.726374 8.140384 7.832524 7.055658 6.582543 33 H 9.019295 9.958266 9.980355 9.054497 8.016825 34 H 5.113297 5.994096 5.829345 4.705908 3.525536 35 H 6.797083 8.064156 8.390535 7.529043 6.155330 36 H 2.933264 4.254304 5.276099 5.284489 4.287102 37 H 1.085477 2.134142 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404412 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258628 9.048270 8.672599 7.399995 6.420454 42 H 11.903648 12.898401 12.733816 11.531302 10.414161 43 H 11.011555 12.169537 12.280103 11.238621 9.978229 44 H 7.040231 8.188949 8.494836 7.714738 6.486269 45 H 5.352190 6.446480 6.739410 6.015325 4.828217 46 H 6.441301 7.424573 7.300418 6.139710 4.911849 47 H 6.796932 7.949375 8.099219 7.128046 5.817942 48 H 7.831938 8.930471 8.926171 7.808712 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560080 6.390683 7.185718 7.225742 33 H 3.025402 3.438823 3.827264 3.878883 3.505785 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038061 4.081650 36 H 7.280632 8.309337 9.596966 10.010464 9.180826 37 H 8.314873 9.137438 10.505968 11.136341 10.479760 38 H 10.029695 10.623262 12.008897 12.824301 12.346030 39 H 8.121734 8.175764 9.467955 10.592361 10.558375 40 H 5.868491 6.119203 7.467309 8.466247 8.293118 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670070 4.771210 5.480184 5.254126 47 H 4.008767 4.737808 5.665792 5.992551 5.434388 48 H 2.662393 3.192078 3.949807 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490676 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822241 4.808066 0.000000 35 H 2.807475 7.106732 4.793402 3.518987 0.000000 36 H 7.816809 8.631803 8.543847 5.258355 5.204849 37 H 9.100155 8.215276 9.227662 5.649231 6.812168 38 H 10.996788 8.904167 10.812668 7.019742 8.936633 39 H 9.407932 7.081320 9.301236 4.984567 8.066295 40 H 7.091818 6.215374 7.405783 2.731373 5.606521 41 H 3.368342 5.172697 3.973055 3.164631 4.516601 42 H 3.389504 7.965436 4.643311 6.927122 6.047157 43 H 2.133472 8.032133 4.069592 6.551269 4.550154 44 H 2.775166 5.156290 2.734513 3.611921 2.594812 45 H 4.087953 4.572745 3.812816 2.518251 3.038808 46 H 4.258876 7.272833 6.122207 2.676362 3.059560 47 H 4.440082 8.507064 6.783141 3.933825 2.523646 48 H 3.086977 7.800570 5.644993 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313654 0.000000 38 H 4.718791 2.461851 0.000000 39 H 6.299320 4.955672 4.297980 0.000000 40 H 4.754560 4.294940 4.956054 2.478380 0.000000 41 H 8.218185 8.812469 10.093423 7.335982 5.439516 42 H 11.075725 12.220282 13.896810 11.572417 9.489759 43 H 9.680614 11.114247 13.085585 11.515881 9.207536 44 H 6.009815 7.058618 8.999925 8.226034 6.039527 45 H 4.786936 5.462681 7.270641 6.585771 4.512142 46 H 5.816207 6.879736 8.452525 6.364813 4.026413 47 H 5.399161 6.987050 8.883129 7.543796 5.152004 48 H 6.713370 8.115238 9.923416 8.071527 5.684143 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443053 6.090450 4.754890 4.373842 47 H 4.904112 6.914501 6.016788 4.936838 4.823155 48 H 3.546363 5.176250 4.590452 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084472598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710318846 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000016 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000740 -0.000000729 2 9 -0.000000017 -0.000000338 -0.000000261 3 9 0.000000743 0.000000857 0.000000435 4 8 0.000000141 0.000000213 0.000000220 5 7 -0.000000486 0.000000232 0.000000292 6 7 -0.000000779 0.000000392 0.000000639 7 7 -0.000000950 0.000000872 0.000000815 8 7 -0.000000129 -0.000000272 -0.000000164 9 7 -0.000000206 0.000000308 0.000000327 10 6 -0.000000521 0.000000360 0.000000498 11 6 -0.000000487 0.000000351 0.000000337 12 6 -0.000000403 -0.000000136 0.000000118 13 6 0.000000087 0.000000068 -0.000000058 14 6 0.000000241 -0.000000188 -0.000000313 15 6 0.000000692 -0.000000204 -0.000000366 16 6 0.000000170 -0.000000509 -0.000000342 17 6 -0.000000140 -0.000000810 -0.000000550 18 6 0.000000162 -0.000000463 -0.000000316 19 6 -0.000000129 0.000000119 0.000000252 20 6 -0.000000163 -0.000000226 -0.000000264 21 6 -0.000000379 -0.000000446 -0.000000314 22 6 -0.000000486 -0.000000223 -0.000000095 23 6 -0.000000109 0.000000014 0.000000057 24 6 0.000000085 0.000000192 0.000000056 25 6 0.000000013 0.000000099 -0.000000022 26 6 0.000000223 0.000000049 0.000000031 27 6 0.000000449 0.000000444 0.000000169 28 6 0.000000564 0.000000536 0.000000343 29 6 0.000000500 0.000000376 0.000000135 30 6 0.000000253 0.000000079 -0.000000018 31 6 0.000000138 -0.000000049 -0.000000075 32 1 -0.000000796 0.000000775 0.000000904 33 1 -0.000000455 0.000000228 0.000000432 34 1 0.000000199 0.000000131 0.000000042 35 1 0.000000188 -0.000000540 -0.000000414 36 1 -0.000000338 -0.000000932 -0.000000621 37 1 -0.000000499 -0.000000701 -0.000000330 38 1 -0.000000564 -0.000000411 -0.000000096 39 1 0.000000243 0.000000418 0.000000252 40 1 0.000000285 0.000000152 0.000000057 41 1 0.000000452 0.000000606 0.000000276 42 1 0.000000572 0.000000479 0.000000190 43 1 0.000000224 -0.000000087 -0.000000132 44 1 -0.000000459 -0.000000253 -0.000000032 45 1 -0.000000444 -0.000000149 -0.000000056 46 1 0.000000769 -0.000000048 -0.000000290 47 1 0.000000778 -0.000000468 -0.000000611 48 1 0.000000797 -0.000000157 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000412 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 0.000000043 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 DE= -1.73D-11 DEPred=-1.45D-12 R= 1.19D+01 Trust test= 1.19D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 0 Eigenvalues --- 0.00160 0.00329 0.00356 0.00395 0.00661 Eigenvalues --- 0.00762 0.01026 0.01144 0.01496 0.01617 Eigenvalues --- 0.01811 0.01955 0.02055 0.02078 0.02117 Eigenvalues --- 0.02140 0.02152 0.02171 0.02178 0.02191 Eigenvalues --- 0.02196 0.02205 0.02219 0.02230 0.02237 Eigenvalues --- 0.02250 0.02266 0.02273 0.02276 0.02374 Eigenvalues --- 0.02430 0.02489 0.02584 0.03389 0.04484 Eigenvalues --- 0.04656 0.05057 0.05192 0.05466 0.05577 Eigenvalues --- 0.05640 0.05812 0.05966 0.06417 0.07069 Eigenvalues --- 0.08065 0.08154 0.08282 0.09853 0.12798 Eigenvalues --- 0.14932 0.15789 0.15924 0.15953 0.15992 Eigenvalues --- 0.15999 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16031 0.16053 0.16145 0.17085 0.18296 Eigenvalues --- 0.19320 0.19930 0.20997 0.21960 0.22403 Eigenvalues --- 0.22621 0.22986 0.23350 0.23533 0.23678 Eigenvalues --- 0.23965 0.24400 0.24517 0.24921 0.25012 Eigenvalues --- 0.25125 0.25480 0.25849 0.25935 0.26064 Eigenvalues --- 0.27083 0.28276 0.29137 0.30579 0.31156 Eigenvalues --- 0.32859 0.33584 0.33776 0.34442 0.34490 Eigenvalues --- 0.34588 0.34731 0.34910 0.35336 0.35424 Eigenvalues --- 0.35463 0.35494 0.35511 0.35530 0.35777 Eigenvalues --- 0.35891 0.36021 0.36105 0.36310 0.36726 Eigenvalues --- 0.39040 0.40952 0.41580 0.42497 0.43288 Eigenvalues --- 0.43732 0.45004 0.45558 0.46632 0.46754 Eigenvalues --- 0.47053 0.47384 0.47655 0.47830 0.48042 Eigenvalues --- 0.48410 0.48948 0.49950 0.50931 0.51596 Eigenvalues --- 0.53425 0.54033 0.54769 0.57634 0.58124 Eigenvalues --- 0.62872 0.63777 1.26836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.63253185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60432958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.289545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932672 6.655195 2 9 0 -2.048459 10.786315 2.831778 3 9 0 2.369593 9.510070 -0.033300 4 8 0 1.063263 8.401872 4.432474 5 7 0 1.116149 11.122839 5.115052 6 7 0 2.082049 10.826807 6.007289 7 7 0 2.796585 12.409271 4.554806 8 7 0 -0.504007 7.371624 6.474170 9 7 0 3.790330 4.335379 11.992554 10 6 0 3.063896 11.625437 5.630493 11 6 0 1.562587 12.059152 4.254259 12 6 0 -0.124552 10.393506 5.118203 13 6 0 -0.076255 9.167880 4.167953 14 6 0 -1.366542 8.305732 4.350764 15 6 0 -1.345536 7.084248 3.427066 16 6 0 -1.491305 7.859256 5.778578 17 6 0 -2.204447 7.262040 8.025264 18 6 0 -0.879866 7.033831 7.754590 19 6 0 3.001851 4.797981 11.275753 20 6 0 0.115779 6.469313 8.673838 21 6 0 -0.119551 6.404985 10.053566 22 6 0 0.820891 5.856436 10.908802 23 6 0 2.028327 5.364736 10.395351 24 6 0 2.278094 5.434405 9.019396 25 6 0 1.328983 5.981799 8.171414 26 6 0 0.036606 9.654008 2.730893 27 6 0 1.163765 9.344271 1.971470 28 6 0 1.277961 9.821959 0.674981 29 6 0 0.301314 10.612545 0.089008 30 6 0 -0.827806 10.929818 0.836435 31 6 0 -0.939405 10.449641 2.130135 32 1 0 4.007927 11.647194 6.157372 33 1 0 0.960223 12.445481 3.443390 34 1 0 0.944309 8.018631 5.319623 35 1 0 -2.230676 8.930532 4.106706 36 1 0 -2.751805 7.052584 8.932903 37 1 0 -1.038858 6.806187 10.468502 38 1 0 0.634331 5.812779 11.976574 39 1 0 3.215009 5.056820 8.623775 40 1 0 1.516954 6.032187 7.104685 41 1 0 1.949476 8.739804 2.406816 42 1 0 0.429799 10.968731 -0.926753 43 1 0 -1.624432 11.544366 0.431895 44 1 0 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6.278307 9.534984 4.988515 5.865276 18 C 2.543125 6.299272 8.794429 4.084573 5.260345 19 C 8.189818 11.518094 12.267772 7.973495 9.028508 20 C 3.982412 7.579584 9.494216 4.756225 5.943148 21 C 4.703172 8.664350 10.843535 6.081387 6.940751 22 C 6.076482 9.888134 11.639463 6.962816 7.835159 23 C 6.764796 10.159790 11.227512 6.761024 7.865709 24 C 6.291200 9.254654 9.928279 5.596564 6.996593 25 C 4.975422 7.937392 8.991601 4.461729 5.984726 26 C 5.246041 2.374825 3.619987 2.348882 3.001182 27 C 6.417178 3.624639 2.345338 2.637188 3.612158 28 C 7.585794 4.080052 1.338132 4.022624 4.629547 29 C 7.818345 3.615856 2.346953 4.932884 5.117175 30 C 6.893048 2.343497 3.604925 4.785202 4.703486 31 C 5.569068 1.354863 4.063583 3.674889 3.686221 32 H 7.937923 6.962793 6.750989 4.709398 3.118294 33 H 6.803094 3.489852 4.763437 4.164095 2.137323 34 H 4.155314 4.775574 5.736689 0.973682 3.115684 35 H 2.840150 2.258888 6.215946 3.351961 4.126041 36 H 2.453375 7.187431 10.614177 6.052205 6.789996 37 H 4.428950 8.670655 11.367337 6.587772 7.206731 38 H 6.778183 10.749917 12.685352 7.987542 8.689613 39 H 7.116373 9.699404 9.771955 5.778095 7.315254 40 H 4.911491 7.319265 7.985831 3.600271 5.480331 41 H 6.564637 4.511350 2.593063 2.236708 3.702408 42 H 8.854137 4.505729 2.586262 5.975898 6.082617 43 H 7.323757 2.552230 4.506329 5.753574 5.442465 44 H 4.157437 2.306817 6.090334 3.354826 2.077632 45 H 3.481497 3.826029 6.745258 2.735478 2.035653 46 H 4.211281 4.651137 5.515683 2.569160 5.112911 47 H 3.483189 4.396327 6.601539 3.912428 5.936566 48 H 4.615702 3.492195 4.898575 3.310915 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340963 6.321057 0.000000 9 N 8.993346 11.022493 7.623167 0.000000 10 C 1.320533 1.357555 5.615750 9.703013 0.000000 11 C 2.204910 1.317445 5.583165 11.157989 2.082320 12 C 2.418121 3.593573 3.333828 9.964131 3.456341 13 C 3.285342 4.348503 2.954344 9.976368 4.247253 14 C 4.581776 5.849127 2.474950 10.037628 5.682158 15 C 5.693210 6.839944 3.174209 10.358619 6.702282 16 C 4.650540 6.370734 1.302456 8.884080 5.912352 17 C 5.929066 7.971724 2.304212 7.761578 7.247730 18 C 5.119831 7.256050 1.376535 6.859498 6.414662 19 C 8.059125 10.156033 6.478417 1.161681 8.859287 20 C 5.473980 7.709491 2.456998 5.391649 6.673751 21 C 6.385288 8.648217 3.727502 4.830126 7.546590 22 C 7.093655 9.338965 4.870021 3.507948 8.134678 23 C 7.006582 9.183009 5.080942 2.591387 7.935531 24 C 6.179744 8.297600 4.239231 3.512034 7.101481 25 C 5.359538 7.519714 2.858689 4.834257 6.427818 26 C 4.036591 4.305301 4.417427 11.320628 4.632354 27 C 4.396476 4.328273 5.191061 11.506953 4.711971 28 C 5.485416 4.904431 6.542946 12.825834 5.567692 29 C 6.184091 5.421987 7.205721 13.902175 6.274223 30 C 5.934273 5.399192 6.674552 13.757645 6.213874 31 C 4.929884 4.865880 5.341761 12.530838 5.446230 32 H 2.098706 2.148565 6.224019 9.357314 1.081327 33 H 3.232983 2.146807 6.088812 12.119054 3.143459 34 H 3.106958 4.826343 1.961942 8.135981 4.195037 35 H 5.080125 6.129908 3.319106 10.934100 6.133265 36 H 6.794860 8.868284 3.346603 7.716489 8.101807 37 H 6.768150 9.004275 4.069455 5.634597 7.966435 38 H 7.928980 10.162268 5.831146 3.484723 8.942176 39 H 6.436020 8.413687 4.879570 3.492871 7.220062 40 H 4.950959 6.986168 2.505179 5.651430 5.987547 41 H 4.163720 4.335485 4.943164 10.708598 4.467762 42 H 7.129587 6.142012 8.281596 14.906476 7.096986 43 H 6.733343 6.106704 7.428069 14.660763 7.000886 44 H 3.250876 3.984207 4.059858 10.900759 4.122419 45 H 2.487655 4.185903 2.716079 9.138261 3.728527 46 H 5.559363 6.814837 2.986321 9.628128 6.538363 47 H 6.593630 7.846259 3.479742 10.549772 7.670558 48 H 6.047748 6.848023 4.177145 11.314919 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411924 2.954070 2.511768 1.501186 2.480221 17 C 7.171004 4.752162 4.800028 3.910668 4.681107 18 C 6.593310 4.336871 4.250167 3.666145 4.352799 19 C 10.202816 8.888179 8.893345 8.907449 9.258979 20 C 7.271329 5.300905 5.255677 4.925310 5.481077 21 C 8.272312 6.345560 6.501992 6.139199 6.773104 22 C 9.127252 7.416866 7.563701 7.334287 7.885258 23 C 9.096435 7.600770 7.594317 7.530712 7.930742 24 C 8.191810 6.751645 6.558834 6.582098 6.864899 25 C 7.234147 5.558599 5.305987 5.221483 5.556733 26 C 3.230167 2.504412 1.521249 2.531927 2.999774 27 C 3.569421 3.558453 2.528498 3.625198 3.677371 28 C 4.230517 4.694245 3.802969 4.775324 4.685272 29 C 4.586153 5.051945 4.343663 5.125007 5.128707 30 C 4.320984 4.372155 3.842950 4.418888 4.665600 31 C 3.655460 3.097691 2.557468 3.116085 3.629442 32 H 3.125897 4.441733 5.175454 6.581346 7.545503 33 H 1.081481 2.862226 3.513111 4.834737 5.836062 34 H 4.224106 2.612100 1.920590 2.522132 3.114199 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097494 5.711055 5.859846 4.948265 5.682678 37 H 8.542714 6.506190 6.797140 6.307354 7.053594 38 H 9.975619 8.282283 8.528552 8.268693 8.867389 39 H 8.417590 7.205687 6.898375 7.057242 7.205194 40 H 6.667182 5.065744 4.582061 4.589949 4.777611 41 H 3.818481 3.793144 2.718168 3.868246 3.826080 42 H 5.414343 6.097515 5.427263 6.178235 6.098915 43 H 5.003255 5.053276 4.690700 5.090461 5.379729 44 H 2.758368 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954830 4.192832 2.758014 2.160460 1.092078 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798510 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409443 3.771987 2.451850 2.422367 23 C 6.318626 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941834 3.759071 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226892 5.739580 10.265881 6.742933 27 C 4.873268 7.233875 6.554315 10.517462 7.367862 28 C 6.129253 8.526840 7.908903 11.857003 8.750578 29 C 6.570030 8.971559 8.541870 12.893616 9.534155 30 C 5.856053 8.187001 7.939918 12.698231 9.067047 31 C 4.508417 6.820094 6.580715 11.450638 7.731525 32 H 6.688311 7.830209 6.908310 8.609398 6.949235 33 H 5.700575 7.607678 7.159493 11.135458 7.986567 34 H 2.483598 4.219903 3.197892 7.076832 3.786503 35 H 2.118834 4.259066 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827944 2.745143 2.728079 4.583872 2.160437 38 H 6.864514 5.076600 4.648538 2.669479 3.407051 39 H 6.172373 5.881472 4.629477 2.673092 3.406299 40 H 3.761166 4.026019 2.677763 4.596302 2.148630 41 H 4.897256 7.141835 6.286033 9.762352 6.913258 42 H 7.636815 10.040787 9.621038 13.913834 10.607295 43 H 6.494981 8.736932 8.632564 13.583279 9.834334 44 H 3.382125 5.117580 4.973202 9.809844 6.076320 45 H 2.537404 3.880327 3.478095 8.047449 4.408016 46 H 2.758994 4.803013 4.190964 8.565566 5.084127 47 H 2.698370 4.505272 4.412776 9.441851 5.596085 48 H 3.433132 5.713491 5.405728 10.231493 6.524691 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012619 9.050682 9.006038 7.897759 6.689890 27 C 8.695204 9.599920 9.356599 8.136464 7.054985 28 C 10.079018 10.984779 10.719864 9.480515 8.422941 29 C 10.824652 11.830405 11.693707 10.510597 9.371510 30 C 10.292290 11.397806 11.423682 10.334749 9.106951 31 C 8.933765 10.062861 10.147783 9.108613 7.848838 32 H 7.726393 8.140403 7.832532 7.055654 6.582537 33 H 9.019309 9.958278 9.980359 9.054492 8.016819 34 H 5.113303 5.994100 5.829346 4.705904 3.525531 35 H 6.797086 8.064157 8.390535 7.529040 6.155327 36 H 2.933263 4.254305 5.276102 5.284494 4.287106 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258634 9.048275 8.672600 7.399991 6.420451 42 H 11.903653 12.898406 12.733817 11.531299 10.414157 43 H 11.011559 12.169541 12.280103 11.238617 9.978224 44 H 7.040239 8.188955 8.494837 7.714731 6.486261 45 H 5.352200 6.446488 6.739410 6.015318 4.828209 46 H 6.441295 7.424567 7.300412 6.139706 4.911846 47 H 6.796927 7.949370 8.099217 7.128047 5.817943 48 H 7.831935 8.930468 8.926167 7.808708 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560080 6.390681 7.185716 7.225740 33 H 3.025400 3.438820 3.827259 3.878878 3.505781 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280630 8.309336 9.596964 10.010461 9.180823 37 H 8.314884 9.137448 10.505978 11.136351 10.479770 38 H 10.029702 10.623269 12.008905 12.824308 12.346037 39 H 8.121726 8.175757 9.467948 10.592353 10.558368 40 H 5.868481 6.119194 7.467301 8.466238 8.293109 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948757 4.877119 4.928625 4.004479 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322216 3.670073 4.771214 5.480188 5.254130 47 H 4.008766 4.737808 5.665792 5.992550 5.434387 48 H 2.662393 3.192076 3.949807 4.272454 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822245 4.808067 0.000000 35 H 2.807474 7.106733 4.793401 3.518986 0.000000 36 H 7.816806 8.631801 8.543843 5.258355 5.204848 37 H 9.100165 8.215304 9.227684 5.649241 6.812174 38 H 10.996795 8.904193 10.812686 7.019748 8.936637 39 H 9.407924 7.081305 9.301224 4.984558 8.066291 40 H 7.091809 6.215356 7.405766 2.731360 5.606515 41 H 3.368342 5.172697 3.973053 3.164632 4.516600 42 H 3.389504 7.965434 4.643306 6.927122 6.047156 43 H 2.133472 8.032131 4.069588 6.551269 4.550153 44 H 2.775166 5.156290 2.734515 3.611922 2.594813 45 H 4.087953 4.572743 3.812817 2.518250 3.038811 46 H 4.258879 7.272835 6.122208 2.676360 3.059560 47 H 4.440082 8.507066 6.783140 3.933824 2.523645 48 H 3.086978 7.800569 5.644991 3.769881 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313648 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299326 4.955672 4.297980 0.000000 40 H 4.754566 4.294940 4.956053 2.478380 0.000000 41 H 8.218185 8.812479 10.093431 7.335974 5.439507 42 H 11.075722 12.220292 13.896817 11.572410 9.489751 43 H 9.680610 11.114257 13.085591 11.515873 9.207527 44 H 6.009807 7.058633 8.999935 8.226023 6.039512 45 H 4.786932 5.462700 7.270653 6.585759 4.512125 46 H 5.816208 6.879732 8.452518 6.364810 4.026413 47 H 5.399165 6.987045 8.883123 7.543797 5.152009 48 H 6.713371 8.115237 9.923413 8.071523 5.684140 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925579 4.483949 0.000000 45 H 4.548286 7.165858 6.054862 1.776249 0.000000 46 H 3.505815 6.443057 6.090453 4.754891 4.373841 47 H 4.904112 6.914501 6.016788 4.936838 4.823156 48 H 3.546361 5.176251 4.590454 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085839108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711685302 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000015 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000233 -0.000000789 -0.000000788 2 9 -0.000000050 -0.000000346 -0.000000256 3 9 0.000000736 0.000000855 0.000000432 4 8 0.000000170 0.000000220 0.000000215 5 7 -0.000000472 0.000000403 0.000000196 6 7 -0.000000439 0.000000293 0.000000558 7 7 -0.000000889 0.000000694 0.000000469 8 7 -0.000000279 -0.000000059 -0.000000427 9 7 -0.000000211 0.000000298 0.000000317 10 6 -0.000000856 0.000000449 0.000000884 11 6 -0.000000517 0.000000361 0.000000492 12 6 -0.000000528 -0.000000165 0.000000129 13 6 0.000000102 -0.000000047 -0.000000010 14 6 0.000000078 -0.000000326 -0.000000137 15 6 0.000000714 -0.000000266 -0.000000433 16 6 0.000000473 -0.000000533 -0.000000285 17 6 -0.000000134 -0.000000765 -0.000000482 18 6 0.000000236 -0.000000492 -0.000000407 19 6 -0.000000160 0.000000171 0.000000238 20 6 -0.000000148 -0.000000289 -0.000000134 21 6 -0.000000319 -0.000000411 -0.000000319 22 6 -0.000000399 -0.000000273 -0.000000096 23 6 -0.000000174 0.000000018 0.000000091 24 6 0.000000064 0.000000182 0.000000068 25 6 0.000000016 0.000000052 -0.000000048 26 6 0.000000388 0.000000124 -0.000000050 27 6 0.000000384 0.000000458 0.000000223 28 6 0.000000558 0.000000497 0.000000355 29 6 0.000000539 0.000000361 0.000000119 30 6 0.000000240 0.000000093 -0.000000035 31 6 0.000000185 -0.000000076 -0.000000036 32 1 -0.000000766 0.000000787 0.000000881 33 1 -0.000000479 0.000000261 0.000000491 34 1 0.000000181 0.000000184 -0.000000030 35 1 0.000000191 -0.000000482 -0.000000426 36 1 -0.000000367 -0.000000985 -0.000000507 37 1 -0.000000514 -0.000000653 -0.000000366 38 1 -0.000000537 -0.000000399 -0.000000116 39 1 0.000000227 0.000000408 0.000000262 40 1 0.000000263 0.000000133 0.000000076 41 1 0.000000441 0.000000625 0.000000267 42 1 0.000000583 0.000000490 0.000000162 43 1 0.000000194 -0.000000062 -0.000000139 44 1 -0.000000386 -0.000000246 -0.000000041 45 1 -0.000000450 -0.000000136 -0.000000099 46 1 0.000000740 -0.000000014 -0.000000302 47 1 0.000000815 -0.000000433 -0.000000608 48 1 0.000000791 -0.000000169 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000048 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 DE= -1.59D-11 DEPred=-4.29D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 0 Eigenvalues --- 0.00132 0.00290 0.00349 0.00518 0.00623 Eigenvalues --- 0.00691 0.01037 0.01120 0.01456 0.01617 Eigenvalues --- 0.01812 0.01936 0.02002 0.02068 0.02086 Eigenvalues --- 0.02133 0.02141 0.02165 0.02173 0.02186 Eigenvalues --- 0.02197 0.02208 0.02221 0.02228 0.02237 Eigenvalues --- 0.02252 0.02265 0.02272 0.02276 0.02334 Eigenvalues --- 0.02450 0.02498 0.02597 0.03394 0.04436 Eigenvalues --- 0.04606 0.04867 0.05235 0.05459 0.05574 Eigenvalues --- 0.05634 0.05723 0.06193 0.06407 0.07072 Eigenvalues --- 0.08013 0.08096 0.08167 0.09915 0.12922 Eigenvalues --- 0.14921 0.15769 0.15878 0.15946 0.15993 Eigenvalues --- 0.15999 0.16003 0.16006 0.16008 0.16022 Eigenvalues --- 0.16051 0.16096 0.16132 0.16980 0.17850 Eigenvalues --- 0.19570 0.19997 0.20247 0.21958 0.22396 Eigenvalues --- 0.22948 0.23040 0.23285 0.23524 0.23620 Eigenvalues --- 0.23961 0.24053 0.24633 0.24876 0.25012 Eigenvalues --- 0.25069 0.25314 0.25768 0.25873 0.25937 Eigenvalues --- 0.26545 0.28615 0.29125 0.30211 0.30893 Eigenvalues --- 0.33296 0.33733 0.33948 0.34464 0.34493 Eigenvalues --- 0.34599 0.34920 0.35050 0.35329 0.35424 Eigenvalues --- 0.35463 0.35491 0.35523 0.35577 0.35741 Eigenvalues --- 0.35845 0.36010 0.36134 0.36466 0.38495 Eigenvalues --- 0.39179 0.41453 0.41925 0.42519 0.43642 Eigenvalues --- 0.44602 0.45203 0.45540 0.46652 0.46925 Eigenvalues --- 0.47340 0.47563 0.47672 0.47762 0.48089 Eigenvalues --- 0.48372 0.49877 0.50654 0.51652 0.52847 Eigenvalues --- 0.53546 0.54061 0.57535 0.58051 0.58942 Eigenvalues --- 0.62257 1.20019 1.26906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.52337871D-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= 1.31834259D-03 Skip linear search -- no minimum in search direction. 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 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 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0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 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 0.000012 0.000004 NO Predicted change in Energy=-2.225737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932659 6.655190 2 9 0 -2.048460 10.786312 2.831778 3 9 0 2.369596 9.510081 -0.033298 4 8 0 1.063263 8.401869 4.432471 5 7 0 1.116148 11.122837 5.115053 6 7 0 2.082047 10.826806 6.007291 7 7 0 2.796581 12.409270 4.554808 8 7 0 -0.504005 7.371622 6.474169 9 7 0 3.790329 4.335386 11.992559 10 6 0 3.063893 11.625437 5.630496 11 6 0 1.562584 12.059150 4.254261 12 6 0 -0.124553 10.393503 5.118204 13 6 0 -0.076255 9.167877 4.167951 14 6 0 -1.366542 8.305730 4.350763 15 6 0 -1.345538 7.084247 3.427061 16 6 0 -1.491304 7.859252 5.778576 17 6 0 -2.204446 7.262030 8.025260 18 6 0 -0.879864 7.033827 7.754588 19 6 0 3.001850 4.797986 11.275757 20 6 0 0.115781 6.469312 8.673837 21 6 0 -0.119541 6.405007 10.053567 22 6 0 0.820901 5.856460 10.908805 23 6 0 2.028328 5.364739 10.395354 24 6 0 2.278087 5.434385 9.019396 25 6 0 1.328976 5.981778 8.171412 26 6 0 0.036606 9.654008 2.730893 27 6 0 1.163767 9.344274 1.971470 28 6 0 1.277963 9.821966 0.674983 29 6 0 0.301316 10.612553 0.089010 30 6 0 -0.827806 10.929822 0.836437 31 6 0 -0.939405 10.449642 2.130135 32 1 0 4.007924 11.647195 6.157375 33 1 0 0.960220 12.445480 3.443392 34 1 0 0.944311 8.018631 5.319621 35 1 0 -2.230676 8.930531 4.106706 36 1 0 -2.751805 7.052568 8.932898 37 1 0 -1.038840 6.806227 10.468502 38 1 0 0.634348 5.812821 11.976579 39 1 0 3.214994 5.056783 8.623775 40 1 0 1.516941 6.032148 7.104681 41 1 0 1.949478 8.739809 2.406816 42 1 0 0.429803 10.968743 -0.926749 43 1 0 -1.624431 11.544371 0.431898 44 1 0 -0.941882 11.060909 4.837143 45 1 0 -0.279920 10.058413 6.145528 46 1 0 -0.449780 6.490510 3.621302 47 1 0 -2.227575 6.459928 3.592025 48 1 0 -1.333183 7.398116 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646094 4.234455 4.783067 0.000000 5 N 5.422755 3.916802 5.538739 2.805777 0.000000 6 N 5.875140 5.210241 6.189116 3.065664 1.347844 7 N 7.611264 5.392333 5.444110 4.367909 2.189211 8 N 2.554530 5.226132 7.428170 2.772412 4.306240 9 N 9.348533 12.634312 13.168796 9.007115 10.026008 10 C 7.164577 5.888387 6.085667 3.978590 2.076536 11 C 6.596560 4.084509 5.052938 3.695509 1.347943 12 C 4.077556 3.013878 5.791302 2.418211 1.439193 13 C 4.024872 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987577 5.884656 2.433078 3.831968 15 C 3.720685 3.814938 5.626809 2.923918 5.021894 16 C 1.737434 4.190671 7.170053 2.938068 4.229664 17 C 1.715596 6.278308 9.534985 4.988516 5.865277 18 C 2.543125 6.299272 8.794430 4.084574 5.260343 19 C 8.189815 11.518093 12.267775 7.973498 9.028504 20 C 3.982411 7.579584 9.494217 4.756226 5.943145 21 C 4.703171 8.664341 10.843529 6.081382 6.940732 22 C 6.076481 9.888126 11.639459 6.962812 7.835142 23 C 6.764795 10.159790 11.227515 6.761026 7.865706 24 C 6.291198 9.254661 9.928290 5.596574 6.996605 25 C 4.975421 7.937400 8.991611 4.461740 5.984740 26 C 5.246043 2.374825 3.619987 2.348882 3.001182 27 C 6.417180 3.624638 2.345338 2.637187 3.612156 28 C 7.585796 4.080052 1.338132 4.022622 4.629544 29 C 7.818347 3.615856 2.346953 4.932883 5.117172 30 C 6.893051 2.343497 3.604925 4.785201 4.703485 31 C 5.569071 1.354863 4.063583 3.674888 3.686221 32 H 7.937927 6.962794 6.750985 4.709402 3.118294 33 H 6.803097 3.489851 4.763432 4.164094 2.137323 34 H 4.155316 4.775573 5.736689 0.973682 3.115681 35 H 2.840151 2.258887 6.215949 3.351961 4.126039 36 H 2.453375 7.187433 10.614178 6.052206 6.789999 37 H 4.428949 8.670638 11.367325 6.587761 7.206699 38 H 6.778182 10.749905 12.685344 7.987534 8.689588 39 H 7.116372 9.699416 9.771973 5.778111 7.315278 40 H 4.911490 7.319280 7.985849 3.600293 5.480362 41 H 6.564639 4.511350 2.593063 2.236707 3.702406 42 H 8.854140 4.505729 2.586262 5.975897 6.082614 43 H 7.323760 2.552230 4.506329 5.753573 5.442463 44 H 4.157440 2.306817 6.090333 3.354826 2.077632 45 H 3.481501 3.826030 6.745257 2.735479 2.035653 46 H 4.211278 4.651134 5.515686 2.569161 5.112913 47 H 3.483185 4.396323 6.601544 3.912429 5.936566 48 H 4.615699 3.492190 4.898580 3.310916 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340960 6.321053 0.000000 9 N 8.993342 11.022490 7.623167 0.000000 10 C 1.320533 1.357555 5.615748 9.703010 0.000000 11 C 2.204910 1.317445 5.583162 11.157986 2.082320 12 C 2.418121 3.593572 3.333825 9.964128 3.456341 13 C 3.285343 4.348503 2.954343 9.976369 4.247254 14 C 4.581776 5.849126 2.474950 10.037629 5.682159 15 C 5.693212 6.839944 3.174212 10.358626 6.702284 16 C 4.650541 6.370733 1.302456 8.884080 5.912352 17 C 5.929068 7.971725 2.304212 7.761575 7.247732 18 C 5.119830 7.256048 1.376536 6.859496 6.414661 19 C 8.059122 10.156030 6.478416 1.161681 8.859284 20 C 5.473977 7.709488 2.456998 5.391647 6.673748 21 C 6.385268 8.648196 3.727499 4.830125 7.546569 22 C 7.093636 9.338946 4.870020 3.507947 8.134658 23 C 7.006579 9.183006 5.080943 2.591387 7.935528 24 C 6.179759 8.297615 4.239234 3.512033 7.101498 25 C 5.359555 7.519731 2.858693 4.834256 6.427836 26 C 4.036591 4.305299 4.417427 11.320630 4.632354 27 C 4.396475 4.328270 5.191061 11.506956 4.711969 28 C 5.485414 4.904425 6.542947 12.825837 5.567689 29 C 6.184089 5.421982 7.205721 13.902177 6.274219 30 C 5.934272 5.399188 6.674553 13.757646 6.213872 31 C 4.929885 4.865879 5.341761 12.530839 5.446230 32 H 2.098706 2.148565 6.224017 9.357312 1.081327 33 H 3.232983 2.146807 6.088809 12.119051 3.143459 34 H 3.106956 4.826340 1.961943 8.135983 4.195035 35 H 5.080124 6.129906 3.319106 10.934100 6.133264 36 H 6.794864 8.868287 3.346603 7.716485 8.101811 37 H 6.768116 9.004240 4.069450 5.634597 7.966399 38 H 7.928952 10.162238 5.831143 3.484722 8.942145 39 H 6.436049 8.413717 4.879574 3.492869 7.220094 40 H 4.950996 6.986203 2.505186 5.651429 5.987585 41 H 4.163719 4.335482 4.943164 10.708602 4.467761 42 H 7.129584 6.142005 8.281597 14.906478 7.096981 43 H 6.733341 6.106700 7.428070 14.660764 7.000884 44 H 3.250876 3.984207 4.059855 10.900755 4.122419 45 H 2.487655 4.185903 2.716075 9.138258 3.728527 46 H 5.559366 6.814839 2.986327 9.628138 6.538367 47 H 6.593631 7.846259 3.479746 10.549779 7.670560 48 H 6.047750 6.848022 4.177148 11.314926 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324560 1.551603 0.000000 14 C 4.762064 2.547606 1.562549 0.000000 15 C 5.821605 3.911769 2.549806 1.531563 0.000000 16 C 5.411923 2.954070 2.511768 1.501186 2.480222 17 C 7.171005 4.752163 4.800029 3.910668 4.681106 18 C 6.593308 4.336870 4.250167 3.666145 4.352802 19 C 10.202813 8.888176 8.893345 8.907450 9.258985 20 C 7.271326 5.300902 5.255677 4.925311 5.481082 21 C 8.272293 6.345545 6.501984 6.139197 6.773110 22 C 9.127235 7.416853 7.563695 7.334286 7.885265 23 C 9.096432 7.600768 7.594318 7.530713 7.930748 24 C 8.191824 6.751654 6.558842 6.582103 6.864904 25 C 7.234162 5.558610 5.305997 5.221488 5.556737 26 C 3.230165 2.504412 1.521249 2.531928 2.999774 27 C 3.569417 3.558452 2.528498 3.625199 3.677374 28 C 4.230512 4.694243 3.802969 4.775326 4.685275 29 C 4.586148 5.051943 4.343663 5.125009 5.128709 30 C 4.320980 4.372154 3.842950 4.418890 4.665601 31 C 3.655459 3.097691 2.557468 3.116086 3.629441 32 H 3.125898 4.441733 5.175456 6.581346 7.545506 33 H 1.081481 2.862225 3.513110 4.834736 5.836060 34 H 4.224103 2.612098 1.920590 2.522133 3.114204 35 H 4.919233 2.756659 2.168321 1.093923 2.157348 36 H 8.097497 5.711058 5.859848 4.948265 5.682677 37 H 8.542681 6.506164 6.797125 6.307348 7.053598 38 H 9.975592 8.282263 8.528542 8.268690 8.867397 39 H 8.417615 7.205705 6.898389 7.057249 7.205199 40 H 6.667213 5.065769 4.582080 4.589958 4.777613 41 H 3.818477 3.793143 2.718168 3.868248 3.826083 42 H 5.414337 6.097513 5.427263 6.178238 6.098918 43 H 5.003251 5.053275 4.690700 5.090462 5.379729 44 H 2.758367 1.091995 2.186480 2.829825 4.238526 45 H 3.312802 1.091704 2.178380 2.733830 4.167884 46 H 5.954830 4.192832 2.758014 2.160460 1.092078 47 H 6.793758 4.714333 3.506117 2.173487 1.093150 48 H 5.798508 4.234339 2.812093 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613832 5.697835 0.000000 20 C 3.591266 2.536239 1.467994 4.229978 0.000000 21 C 4.719334 3.032383 2.501761 3.717439 1.401130 22 C 5.972999 4.409443 3.771986 2.451849 2.422367 23 C 6.318626 5.208976 4.268147 1.429709 2.800274 24 C 5.530932 4.941831 3.759070 2.453569 2.421993 25 C 4.147838 3.761048 2.481839 3.719789 1.400701 26 C 3.852796 6.226893 5.739581 10.265882 6.742933 27 C 4.873269 7.233876 6.554315 10.517464 7.367863 28 C 6.129254 8.526841 7.908904 11.857006 8.750579 29 C 6.570031 8.971561 8.541870 12.893618 9.534155 30 C 5.856054 8.187003 7.939919 12.698232 9.067048 31 C 4.508418 6.820095 6.580715 11.450638 7.731525 32 H 6.688312 7.830211 6.908309 8.609395 6.949232 33 H 5.700574 7.607678 7.159491 11.135455 7.986564 34 H 2.483599 4.219905 3.197893 7.076834 3.786505 35 H 2.118834 4.259066 4.327727 9.790432 5.694045 36 H 3.491324 1.080409 2.211996 6.608834 2.937746 37 H 4.827939 2.745146 2.728077 4.583871 2.160437 38 H 6.864512 5.076601 4.648537 2.669478 3.407051 39 H 6.172376 5.881468 4.629477 2.673092 3.406298 40 H 3.761170 4.026015 2.677763 4.596302 2.148630 41 H 4.897257 7.141836 6.286034 9.762355 6.913259 42 H 7.636816 10.040789 9.621040 13.913836 10.607296 43 H 6.494982 8.736933 8.632565 13.583279 9.834334 44 H 3.382125 5.117581 4.973200 9.809841 6.076317 45 H 2.537403 3.880329 3.478093 8.047445 4.408013 46 H 2.758995 4.803013 4.190969 8.565575 5.084134 47 H 2.698371 4.505272 4.412779 9.441859 5.596090 48 H 3.433132 5.713490 5.405730 10.231499 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411585 1.385470 0.000000 26 C 8.012612 9.050676 9.006039 7.897768 6.689899 27 C 8.695198 9.599915 9.356601 8.136474 7.054995 28 C 10.079012 10.984774 10.719866 9.480525 8.422951 29 C 10.824646 11.830399 11.693709 10.510606 9.371520 30 C 10.292283 11.397800 11.423683 10.334758 9.106960 31 C 8.933758 10.062855 10.147784 9.108621 7.848847 32 H 7.726371 8.140382 7.832529 7.055673 6.582557 33 H 9.019291 9.958262 9.980356 9.054504 8.016832 34 H 5.113297 5.994096 5.829348 4.705914 3.525543 35 H 6.797081 8.064154 8.390534 7.529044 6.155331 36 H 2.933266 4.254305 5.276099 5.284488 4.287101 37 H 1.085477 2.134142 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258628 9.048271 8.672603 7.400002 6.420461 42 H 11.903647 12.898400 12.733819 11.531309 10.414167 43 H 11.011552 12.169534 12.280103 11.238626 9.978233 44 H 7.040223 8.188942 8.494833 7.714740 6.486271 45 H 5.352184 6.446474 6.739407 6.015327 4.828220 46 H 6.441304 7.424577 7.300421 6.139713 4.911852 47 H 6.796937 7.949381 8.099224 7.128050 5.817945 48 H 7.831940 8.930474 8.926173 7.808715 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611145 5.560079 6.390679 7.185713 7.225738 33 H 3.025398 3.438817 3.827254 3.878873 3.505776 34 H 3.193728 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031459 4.988180 5.038062 4.081651 36 H 7.280631 8.309338 9.596966 10.010464 9.180825 37 H 8.314869 9.137435 10.505965 11.136337 10.479755 38 H 10.029692 10.623260 12.008895 12.824298 12.346026 39 H 8.121742 8.175773 9.467965 10.592370 10.558383 40 H 5.868500 6.119213 7.467319 8.466256 8.293126 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715346 3.948756 4.877117 4.928624 4.004479 45 H 3.453037 4.474034 5.692958 6.109526 5.407955 46 H 3.322216 3.670075 4.771216 5.480189 5.254129 47 H 4.008767 4.737811 5.665795 5.992553 5.434388 48 H 2.662393 3.192080 3.949811 4.272456 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052309 4.158300 0.000000 34 H 4.430691 4.822243 4.808063 0.000000 35 H 2.807475 7.106732 4.793399 3.518987 0.000000 36 H 7.816808 8.631805 8.543845 5.258357 5.204848 37 H 9.100150 8.215268 9.227653 5.649229 6.812165 38 H 10.996784 8.904160 10.812660 7.019741 8.936631 39 H 9.407939 7.081341 9.301248 4.984574 8.066297 40 H 7.091826 6.215396 7.405795 2.731384 5.606524 41 H 3.368342 5.172696 3.973049 3.164631 4.516602 42 H 3.389504 7.965429 4.643299 6.927122 6.047159 43 H 2.133472 8.032128 4.069584 6.551268 4.550155 44 H 2.775166 5.156290 2.734515 3.611920 2.594810 45 H 4.087953 4.572743 3.812817 2.518248 3.038809 46 H 4.258877 7.272840 6.122207 2.676366 3.059560 47 H 4.440081 8.507068 6.783137 3.933829 2.523645 48 H 3.086976 7.800571 5.644988 3.769885 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313659 0.000000 38 H 4.718793 2.461851 0.000000 39 H 6.299318 4.955672 4.297980 0.000000 40 H 4.754558 4.294940 4.956053 2.478380 0.000000 41 H 8.218186 8.812467 10.093423 7.335992 5.439527 42 H 11.075725 12.220278 13.896807 11.572426 9.489769 43 H 9.680612 11.114241 13.085580 11.515888 9.207543 44 H 6.009810 7.058606 8.999915 8.226039 6.039534 45 H 4.786935 5.462672 7.270632 6.585775 4.512150 46 H 5.816208 6.879740 8.452529 6.364815 4.026415 47 H 5.399163 6.987057 8.883136 7.543798 5.152005 48 H 6.713370 8.115239 9.923419 8.071530 5.684145 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925577 4.483948 0.000000 45 H 4.548285 7.165857 6.054861 1.776249 0.000000 46 H 3.505818 6.443058 6.090453 4.754890 4.373843 47 H 4.904115 6.914505 6.016788 4.936836 4.823156 48 H 3.546366 5.176254 4.590453 4.427820 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085772714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711618945 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000024 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000281 -0.000000701 -0.000000710 2 9 -0.000000153 -0.000000315 -0.000000253 3 9 0.000000806 0.000000858 0.000000397 4 8 0.000000185 0.000000304 0.000000353 5 7 -0.000000744 0.000000461 -0.000000047 6 7 -0.000000462 0.000000228 0.000000652 7 7 -0.000000620 0.000000837 0.000000568 8 7 -0.000000060 -0.000000251 -0.000000212 9 7 -0.000000242 0.000000311 0.000000300 10 6 -0.000000765 0.000000511 0.000000691 11 6 -0.000000453 0.000000262 0.000000770 12 6 -0.000000363 -0.000000333 0.000000097 13 6 0.000000193 0.000000219 0.000000093 14 6 0.000000084 -0.000000317 -0.000000525 15 6 0.000000625 -0.000000192 -0.000000403 16 6 0.000000260 -0.000000566 -0.000000296 17 6 -0.000000146 -0.000000904 -0.000000311 18 6 0.000000035 -0.000000351 -0.000000466 19 6 0.000000158 -0.000000014 0.000000502 20 6 -0.000000279 -0.000000209 -0.000000272 21 6 -0.000000464 -0.000000330 -0.000000287 22 6 -0.000000579 -0.000000250 -0.000000044 23 6 -0.000000194 0.000000033 0.000000061 24 6 0.000000152 0.000000214 -0.000000101 25 6 0.000000026 -0.000000006 -0.000000081 26 6 0.000000141 0.000000121 -0.000000052 27 6 0.000000422 0.000000447 0.000000164 28 6 0.000000463 0.000000563 0.000000261 29 6 0.000000569 0.000000404 0.000000099 30 6 0.000000256 0.000000055 -0.000000017 31 6 0.000000271 0.000000013 -0.000000087 32 1 -0.000000826 0.000000774 0.000000867 33 1 -0.000000534 0.000000269 0.000000333 34 1 0.000000235 0.000000015 0.000000067 35 1 0.000000175 -0.000000532 -0.000000366 36 1 -0.000000230 -0.000000905 -0.000000696 37 1 -0.000000510 -0.000000693 -0.000000366 38 1 -0.000000552 -0.000000429 -0.000000041 39 1 0.000000311 0.000000416 0.000000242 40 1 0.000000295 0.000000209 -0.000000005 41 1 0.000000506 0.000000558 0.000000316 42 1 0.000000538 0.000000449 0.000000209 43 1 0.000000229 -0.000000100 -0.000000136 44 1 -0.000000408 -0.000000218 -0.000000081 45 1 -0.000000519 -0.000000229 0.000000026 46 1 0.000000845 -0.000000070 -0.000000260 47 1 0.000000793 -0.000000454 -0.000000569 48 1 0.000000810 -0.000000162 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000905 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000076 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 DE= 4.00D-11 DEPred=-2.23D-12 R=-1.80D+01 Trust test=-1.80D+01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 0 Eigenvalues --- 0.00161 0.00330 0.00370 0.00441 0.00593 Eigenvalues --- 0.00781 0.01020 0.01179 0.01517 0.01616 Eigenvalues --- 0.01813 0.01954 0.02023 0.02079 0.02093 Eigenvalues --- 0.02140 0.02156 0.02165 0.02181 0.02197 Eigenvalues --- 0.02205 0.02214 0.02219 0.02237 0.02247 Eigenvalues --- 0.02256 0.02274 0.02276 0.02294 0.02368 Eigenvalues --- 0.02462 0.02524 0.02618 0.03381 0.04491 Eigenvalues --- 0.04653 0.05070 0.05261 0.05504 0.05604 Eigenvalues --- 0.05639 0.05944 0.06356 0.06500 0.07322 Eigenvalues --- 0.07966 0.08130 0.08377 0.09893 0.12862 Eigenvalues --- 0.14848 0.15332 0.15858 0.15969 0.15994 Eigenvalues --- 0.15999 0.16003 0.16005 0.16008 0.16012 Eigenvalues --- 0.16049 0.16094 0.16140 0.17116 0.17864 Eigenvalues --- 0.19463 0.19810 0.20925 0.21656 0.22119 Eigenvalues --- 0.22429 0.22969 0.23149 0.23535 0.23750 Eigenvalues --- 0.23849 0.24128 0.24717 0.24957 0.25025 Eigenvalues --- 0.25230 0.25543 0.25572 0.25868 0.26074 Eigenvalues --- 0.26246 0.28670 0.29164 0.29982 0.31247 Eigenvalues --- 0.32938 0.33629 0.33829 0.34460 0.34494 Eigenvalues --- 0.34564 0.34842 0.34926 0.35303 0.35352 Eigenvalues --- 0.35425 0.35466 0.35493 0.35597 0.35776 Eigenvalues --- 0.35902 0.35982 0.36108 0.36408 0.37415 Eigenvalues --- 0.39241 0.40454 0.41526 0.42238 0.42691 Eigenvalues --- 0.44688 0.45012 0.45288 0.45653 0.46669 Eigenvalues --- 0.47030 0.47383 0.47732 0.47842 0.48186 Eigenvalues --- 0.48419 0.49087 0.50222 0.50802 0.51921 Eigenvalues --- 0.53702 0.54125 0.55763 0.57842 0.58548 Eigenvalues --- 0.63073 0.66899 1.26797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.65925040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61213928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90900 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 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3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 0.00000 0.00000 0.00000 0.00000 -3.06207 D13 0.08158 -0.00000 0.00000 0.00000 0.00000 0.08158 D14 -1.59786 0.00000 0.00000 0.00001 0.00001 -1.59785 D15 2.54297 0.00000 0.00000 0.00001 0.00001 2.54298 D16 0.49279 0.00000 0.00000 0.00001 0.00001 0.49280 D17 1.44374 0.00000 0.00000 0.00001 0.00001 1.44375 D18 -0.69862 0.00000 0.00000 0.00001 0.00001 -0.69861 D19 -2.74880 -0.00000 0.00000 0.00001 0.00001 -2.74879 D20 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00853 0.00000 0.00000 0.00000 0.00000 0.00853 D25 -3.13522 0.00000 0.00000 -0.00000 -0.00000 -3.13522 D26 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D28 0.01338 0.00000 0.00000 -0.00000 -0.00000 0.01338 D29 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 0.00000 0.00000 0.00000 0.00000 0.88567 D31 3.00945 0.00000 0.00000 0.00000 0.00000 3.00945 D32 -1.15990 -0.00000 0.00000 0.00000 0.00000 -1.15990 D33 3.01983 -0.00000 0.00000 0.00000 0.00000 3.01983 D34 -1.13957 0.00000 0.00000 0.00000 0.00000 -1.13957 D35 0.97427 -0.00000 0.00000 -0.00000 -0.00000 0.97427 D36 -1.16879 0.00000 0.00000 0.00000 0.00000 -1.16879 D37 0.95499 0.00000 0.00000 0.00000 0.00000 0.95499 D38 3.06883 -0.00000 0.00000 0.00000 0.00000 3.06883 D39 -1.01890 0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10532 -0.00000 0.00000 -0.00000 -0.00000 1.10531 D41 -3.11269 -0.00000 0.00000 -0.00000 -0.00000 -3.11269 D42 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 -0.00000 -0.00000 -1.01444 D44 1.05074 0.00000 0.00000 -0.00000 -0.00000 1.05073 D45 1.04332 0.00000 0.00000 -0.00000 -0.00000 1.04332 D46 -3.11564 -0.00000 0.00000 -0.00000 -0.00000 -3.11565 D47 -1.05047 -0.00000 0.00000 -0.00000 -0.00000 -1.05047 D48 -0.03800 0.00000 0.00000 0.00000 0.00000 -0.03800 D49 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D50 2.03994 -0.00000 0.00000 0.00000 0.00000 2.03994 D51 -1.06657 -0.00000 0.00000 0.00000 0.00000 -1.06657 D52 -2.13566 0.00000 0.00000 0.00000 0.00000 -2.13566 D53 1.04102 0.00000 0.00000 0.00000 0.00000 1.04102 D54 0.99649 -0.00000 0.00000 -0.00001 -0.00001 0.99649 D55 3.09550 -0.00000 0.00000 -0.00001 -0.00001 3.09549 D56 -1.08990 -0.00000 0.00000 -0.00001 -0.00001 -1.08990 D57 -1.13172 -0.00000 0.00000 -0.00000 -0.00000 -1.13173 D58 0.96728 -0.00000 0.00000 -0.00001 -0.00001 0.96728 D59 3.06507 -0.00000 0.00000 -0.00000 -0.00000 3.06507 D60 3.07719 0.00000 0.00000 -0.00001 -0.00001 3.07719 D61 -1.10699 0.00000 0.00000 -0.00001 -0.00001 -1.10700 D62 0.99080 0.00000 0.00000 -0.00001 -0.00001 0.99080 D63 2.36183 0.00000 0.00000 0.00000 0.00000 2.36183 D64 -0.79165 0.00000 0.00000 0.00000 0.00000 -0.79164 D65 -1.78414 0.00000 0.00000 0.00000 0.00000 -1.78414 D66 1.34557 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-3.13836 D85 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D86 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01285 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.901446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932660 6.655192 2 9 0 -2.048455 10.786319 2.831780 3 9 0 2.369593 9.510066 -0.033299 4 8 0 1.063263 8.401870 4.432475 5 7 0 1.116151 11.122840 5.115052 6 7 0 2.082057 10.826802 6.007281 7 7 0 2.796582 12.409275 4.554802 8 7 0 -0.504007 7.371627 6.474171 9 7 0 3.790329 4.335385 11.992558 10 6 0 3.063901 11.625434 5.630483 11 6 0 1.562583 12.059157 4.254263 12 6 0 -0.124550 10.393506 5.118206 13 6 0 -0.076253 9.167880 4.167954 14 6 0 -1.366543 8.305734 4.350765 15 6 0 -1.345540 7.084252 3.427064 16 6 0 -1.491306 7.859256 5.778578 17 6 0 -2.204449 7.262029 8.025261 18 6 0 -0.879866 7.033828 7.754590 19 6 0 3.001850 4.797985 11.275756 20 6 0 0.115779 6.469312 8.673838 21 6 0 -0.119553 6.404984 10.053566 22 6 0 0.820890 5.856436 10.908803 23 6 0 2.028327 5.364739 10.395353 24 6 0 2.278096 5.434408 9.019399 25 6 0 1.328984 5.981801 8.171416 26 6 0 0.036608 9.654008 2.730895 27 6 0 1.163766 9.344269 1.971471 28 6 0 1.277962 9.821957 0.674982 29 6 0 0.301316 10.612543 0.089008 30 6 0 -0.827804 10.929819 0.836436 31 6 0 -0.939402 10.449643 2.130136 32 1 0 4.007937 11.647188 6.157354 33 1 0 0.960212 12.445493 3.443401 34 1 0 0.944309 8.018630 5.319624 35 1 0 -2.230675 8.930537 4.106709 36 1 0 -2.751808 7.052567 8.932898 37 1 0 -1.038861 6.806185 10.468500 38 1 0 0.634329 5.812779 11.976575 39 1 0 3.215011 5.056825 8.623779 40 1 0 1.516957 6.032189 7.104687 41 1 0 1.949477 8.739803 2.406818 42 1 0 0.429800 10.968728 -0.926753 43 1 0 -1.624429 11.544367 0.431897 44 1 0 -0.941878 11.060912 4.837145 45 1 0 -0.279917 10.058417 6.145530 46 1 0 -0.449781 6.490516 3.621302 47 1 0 -2.227576 6.459931 3.592031 48 1 0 -1.333190 7.398119 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234455 4.783067 0.000000 5 N 5.422762 3.916799 5.538743 2.805777 0.000000 6 N 5.875151 5.210238 6.189110 3.065656 1.347845 7 N 7.611271 5.392326 5.444116 4.367912 2.189211 8 N 2.554530 5.226132 7.428167 2.772410 4.306241 9 N 9.348535 12.634311 13.168791 9.007111 10.026009 10 C 7.164586 5.888382 6.085662 3.978585 2.076536 11 C 6.596565 4.084504 5.052952 3.695515 1.347943 12 C 4.077562 3.013877 5.791305 2.418210 1.439193 13 C 4.024875 2.879980 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884653 2.433079 3.831969 15 C 3.720684 3.814938 5.626802 2.923919 5.021894 16 C 1.737435 4.190672 7.170051 2.938068 4.229666 17 C 1.715597 6.278311 9.534984 4.988516 5.865284 18 C 2.543125 6.299273 8.794427 4.084573 5.260348 19 C 8.189817 11.518093 12.267770 7.973494 9.028506 20 C 3.982412 7.579584 9.494214 4.756224 5.943149 21 C 4.703172 8.664349 10.843534 6.081387 6.940752 22 C 6.076481 9.888133 11.639462 6.962815 7.835160 23 C 6.764796 10.159790 11.227511 6.761023 7.865708 24 C 6.291200 9.254654 9.928278 5.596563 6.996592 25 C 4.975422 7.937392 8.991600 4.461728 5.984725 26 C 5.246045 2.374825 3.619987 2.348882 3.001181 27 C 6.417180 3.624639 2.345338 2.637187 3.612158 28 C 7.585796 4.080052 1.338132 4.022623 4.629547 29 C 7.818348 3.615856 2.346953 4.932884 5.117175 30 C 6.893052 2.343497 3.604925 4.785202 4.703486 31 C 5.569073 1.354863 4.063583 3.674889 3.686220 32 H 7.937938 6.962789 6.750974 4.709395 3.118294 33 H 6.803099 3.489845 4.763458 4.164105 2.137322 34 H 4.155316 4.775574 5.736689 0.973682 3.115685 35 H 2.840152 2.258887 6.215946 3.351961 4.126038 36 H 2.453375 7.187437 10.614177 6.052206 6.790006 37 H 4.428949 8.670654 11.367336 6.587772 7.206732 38 H 6.778183 10.749916 12.685351 7.987541 8.689614 39 H 7.116374 9.699403 9.771954 5.778094 7.315252 40 H 4.911492 7.319265 7.985829 3.600270 5.480330 41 H 6.564639 4.511350 2.593063 2.236707 3.702409 42 H 8.854139 4.505729 2.586262 5.975898 6.082617 43 H 7.323761 2.552230 4.506329 5.753573 5.442464 44 H 4.157446 2.306817 6.090336 3.354826 2.077631 45 H 3.481508 3.826030 6.745259 2.735478 2.035654 46 H 4.211279 4.651132 5.515674 2.569159 5.112910 47 H 3.483180 4.396328 6.601538 3.912428 5.936567 48 H 4.615696 3.492190 4.898577 3.310921 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340962 6.321057 0.000000 9 N 8.993344 11.022498 7.623168 0.000000 10 C 1.320533 1.357555 5.615750 9.703016 0.000000 11 C 2.204910 1.317445 5.583164 11.157990 2.082320 12 C 2.418122 3.593572 3.333824 9.964127 3.456341 13 C 3.285339 4.348503 2.954341 9.976367 4.247250 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693209 6.839945 3.174212 10.358625 6.702281 16 C 4.650544 6.370736 1.302456 8.884080 5.912355 17 C 5.929079 7.971734 2.304212 7.761576 7.247743 18 C 5.119837 7.256056 1.376536 6.859497 6.414669 19 C 8.059124 10.156037 6.478417 1.161681 8.859290 20 C 5.473983 7.709495 2.456998 5.391648 6.673756 21 C 6.385294 8.648222 3.727502 4.830125 7.546598 22 C 7.093658 9.338971 4.870021 3.507948 8.134684 23 C 7.006582 9.183014 5.080943 2.591387 7.935534 24 C 6.179741 8.297603 4.239233 3.512033 7.101482 25 C 5.359536 7.519718 2.858691 4.834257 6.427820 26 C 4.036585 4.305298 4.417426 11.320627 4.632347 27 C 4.396467 4.328273 5.191059 11.506952 4.711963 28 C 5.485408 4.904429 6.542945 12.825833 5.567684 29 C 6.184084 5.421984 7.205719 13.902174 6.274215 30 C 5.934269 5.399186 6.674551 13.757644 6.213867 31 C 4.929880 4.865875 5.341759 12.530837 5.446224 32 H 2.098706 2.148565 6.224020 9.357319 1.081327 33 H 3.232983 2.146807 6.088811 12.119055 3.143459 34 H 3.106955 4.826347 1.961941 8.135981 4.195037 35 H 5.080123 6.129904 3.319106 10.934100 6.133261 36 H 6.794876 8.868297 3.346603 7.716486 8.101823 37 H 6.768158 9.004281 4.069454 5.634597 7.966444 38 H 7.928985 10.162274 5.831146 3.484722 8.942184 39 H 6.436014 8.413689 4.879571 3.492870 7.220060 40 H 4.950955 6.986171 2.505182 5.651430 5.987546 41 H 4.163710 4.335487 4.943162 10.708598 4.467754 42 H 7.129581 6.142009 8.281595 14.906475 7.096978 43 H 6.733339 6.106697 7.428068 14.660762 7.000880 44 H 3.250879 3.984204 4.059854 10.900755 4.122419 45 H 2.487660 4.185904 2.716075 9.138257 3.728530 46 H 5.559359 6.814836 2.986328 9.628139 6.538360 47 H 6.593628 7.846259 3.479743 10.549774 7.670557 48 H 6.047747 6.848025 4.177149 11.314927 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549807 1.531563 0.000000 16 C 5.411926 2.954071 2.511768 1.501186 2.480221 17 C 7.171010 4.752168 4.800031 3.910668 4.681104 18 C 6.593313 4.336872 4.250167 3.666145 4.352800 19 C 10.202817 8.888176 8.893343 8.907450 9.258984 20 C 7.271331 5.300903 5.255676 4.925310 5.481080 21 C 8.272313 6.345558 6.501991 6.139199 6.773106 22 C 9.127253 7.416864 7.563700 7.334287 7.885262 23 C 9.096436 7.600767 7.594316 7.530713 7.930748 24 C 8.191812 6.751642 6.558833 6.582100 6.864906 25 C 7.234149 5.558596 5.305986 5.221484 5.556739 26 C 3.230169 2.504413 1.521249 2.531927 2.999772 27 C 3.569427 3.558454 2.528498 3.625198 3.677370 28 C 4.230523 4.694246 3.802969 4.775324 4.685269 29 C 4.586156 5.051946 4.343663 5.125007 5.128703 30 C 4.320983 4.372156 3.842951 4.418888 4.665596 31 C 3.655458 3.097692 2.557469 3.116085 3.629439 32 H 3.125897 4.441733 5.175451 6.581345 7.545501 33 H 1.081481 2.862224 3.513116 4.834739 5.836066 34 H 4.224111 2.612099 1.920590 2.522132 3.114202 35 H 4.919231 2.756658 2.168321 1.093923 2.157349 36 H 8.097502 5.711063 5.859849 4.948265 5.682676 37 H 8.542715 6.506189 6.797139 6.307353 7.053594 38 H 9.975620 8.282281 8.528551 8.268693 8.867393 39 H 8.417591 7.205683 6.898374 7.057244 7.205202 40 H 6.667185 5.065742 4.582060 4.589952 4.777618 41 H 3.818488 3.793144 2.718168 3.868247 3.826080 42 H 5.414347 6.097516 5.427263 6.178235 6.098911 43 H 5.003252 5.053277 4.690700 5.090460 5.379725 44 H 2.758363 1.091994 2.186480 2.829825 4.238526 45 H 3.312802 1.091704 2.178380 2.733831 4.167886 46 H 5.954831 4.192830 2.758011 2.160460 1.092078 47 H 6.793761 4.714333 3.506118 2.173487 1.093150 48 H 5.798513 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613833 5.697836 0.000000 20 C 3.591266 2.536240 1.467994 4.229979 0.000000 21 C 4.719336 3.032382 2.501762 3.717439 1.401131 22 C 5.973000 4.409442 3.771986 2.451849 2.422367 23 C 6.318627 5.208977 4.268147 1.429709 2.800275 24 C 5.530930 4.941833 3.759071 2.453570 2.421993 25 C 4.147836 3.761050 2.481839 3.719789 1.400701 26 C 3.852795 6.226894 5.739580 10.265880 6.742932 27 C 4.873268 7.233876 6.554314 10.517461 7.367861 28 C 6.129252 8.526841 7.908902 11.857002 8.750577 29 C 6.570029 8.971561 8.541869 12.893615 9.534154 30 C 5.856053 8.187004 7.939918 12.698230 9.067047 31 C 4.508418 6.820096 6.580715 11.450636 7.731525 32 H 6.688316 7.830225 6.908319 8.609403 6.949243 33 H 5.700575 7.607681 7.159494 11.135459 7.986568 34 H 2.483598 4.219904 3.197892 7.076832 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491325 1.080409 2.211996 6.608836 2.937747 37 H 4.827943 2.745143 2.728078 4.583871 2.160437 38 H 6.864514 5.076600 4.648538 2.669478 3.407051 39 H 6.172374 5.881471 4.629477 2.673092 3.406298 40 H 3.761167 4.026018 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286032 9.762351 6.913257 42 H 7.636814 10.040788 9.621038 13.913833 10.607295 43 H 6.494981 8.736934 8.632565 13.583278 9.834333 44 H 3.382126 5.117586 4.973202 9.809841 6.076319 45 H 2.537406 3.880335 3.478096 8.047445 4.408015 46 H 2.758996 4.803014 4.190970 8.565576 5.084135 47 H 2.698368 4.505266 4.412774 9.441853 5.596084 48 H 3.433132 5.713488 5.405730 10.231500 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012619 9.050681 9.006037 7.897758 6.689889 27 C 8.695203 9.599919 9.356598 8.136463 7.054984 28 C 10.079017 10.984778 10.719863 9.480514 8.422940 29 C 10.824652 11.830404 11.693706 10.510596 9.371509 30 C 10.292289 11.397805 11.423681 10.334749 9.106950 31 C 8.933765 10.062860 10.147782 9.108612 7.848837 32 H 7.726405 8.140413 7.832538 7.055656 6.582540 33 H 9.019308 9.958278 9.980360 9.054495 8.016821 34 H 5.113302 5.994100 5.829345 4.705903 3.525530 35 H 6.797085 8.064156 8.390534 7.529041 6.155328 36 H 2.933262 4.254303 5.276100 5.284492 4.287104 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258633 9.048274 8.672599 7.399990 6.420450 42 H 11.903652 12.898405 12.733816 11.531298 10.414156 43 H 11.011559 12.169540 12.280102 11.238616 9.978224 44 H 7.040237 8.188953 8.494833 7.714728 6.486259 45 H 5.352199 6.446486 6.739407 6.015315 4.828206 46 H 6.441302 7.424575 7.300422 6.139717 4.911856 47 H 6.796926 7.949370 8.099219 7.128050 5.817946 48 H 7.831938 8.930472 8.926174 7.808717 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611136 5.560068 6.390668 7.185705 7.225730 33 H 3.025409 3.438837 3.827277 3.878892 3.505786 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280633 8.309338 9.596966 10.010464 9.180826 37 H 8.314883 9.137447 10.505977 11.136350 10.479769 38 H 10.029701 10.623268 12.008904 12.824308 12.346036 39 H 8.121726 8.175756 9.467947 10.592353 10.558367 40 H 5.868481 6.119193 7.467300 8.466237 8.293108 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928627 4.004481 45 H 3.453038 4.474036 5.692960 6.109529 5.407957 46 H 3.322210 3.670066 4.771205 5.480178 5.254121 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662394 3.192080 3.949808 4.272451 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490667 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822244 4.808074 0.000000 35 H 2.807474 7.106730 4.793396 3.518986 0.000000 36 H 7.816810 8.631821 8.543847 5.258357 5.204849 37 H 9.100164 8.215318 9.227681 5.649240 6.812171 38 H 10.996794 8.904206 10.812684 7.019748 8.936635 39 H 9.407924 7.081303 9.301228 4.984558 8.066292 40 H 7.091809 6.215355 7.405771 2.731360 5.606518 41 H 3.368342 5.172685 3.973071 3.164631 4.516601 42 H 3.389504 7.965422 4.643319 6.927122 6.047156 43 H 2.133472 8.032122 4.069589 6.551268 4.550153 44 H 2.775167 5.156291 2.734507 3.611920 2.594809 45 H 4.087954 4.572747 3.812814 2.518250 3.038809 46 H 4.258872 7.272831 6.122212 2.676362 3.059560 47 H 4.440082 8.507064 6.783143 3.933824 2.523648 48 H 3.086975 7.800568 5.644997 3.769887 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313648 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299324 4.955672 4.297980 0.000000 40 H 4.754564 4.294940 4.956053 2.478379 0.000000 41 H 8.218186 8.812478 10.093430 7.335973 5.439506 42 H 11.075724 12.220291 13.896816 11.572409 9.489750 43 H 9.680614 11.114256 13.085591 11.515872 9.207527 44 H 6.009815 7.058631 8.999933 8.226019 6.039510 45 H 4.786941 5.462699 7.270651 6.585755 4.512123 46 H 5.816209 6.879737 8.452526 6.364821 4.026424 47 H 5.399157 6.987042 8.883123 7.543802 5.152013 48 H 6.713367 8.115237 9.923417 8.071533 5.684150 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548286 7.165860 6.054863 1.776249 0.000000 46 H 3.505809 6.443047 6.090445 4.754887 4.373842 47 H 4.904112 6.914500 6.016788 4.936837 4.823156 48 H 3.546367 5.176248 4.590448 4.427820 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084347009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710193216 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000015 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000214 -0.000000844 -0.000000673 2 9 -0.000000040 -0.000000348 -0.000000285 3 9 0.000000754 0.000000860 0.000000427 4 8 0.000000216 0.000000169 0.000000182 5 7 -0.000000476 -0.000000041 0.000000478 6 7 -0.000000996 0.000000382 0.000000361 7 7 -0.000000686 0.000000612 0.000000848 8 7 0.000000317 -0.000000468 -0.000000003 9 7 -0.000000218 0.000000308 0.000000298 10 6 -0.000000476 0.000000750 0.000000530 11 6 -0.000000480 0.000000481 0.000000444 12 6 -0.000000277 -0.000000087 0.000000032 13 6 -0.000000078 0.000000127 -0.000000101 14 6 0.000000378 -0.000000133 -0.000000388 15 6 0.000000692 -0.000000196 -0.000000327 16 6 -0.000000368 -0.000000354 -0.000000408 17 6 -0.000000255 -0.000000796 -0.000000477 18 6 -0.000000116 -0.000000349 -0.000000353 19 6 0.000000180 -0.000000041 0.000000566 20 6 -0.000000165 -0.000000238 -0.000000290 21 6 -0.000000448 -0.000000358 -0.000000289 22 6 -0.000000639 -0.000000169 -0.000000007 23 6 -0.000000205 0.000000052 -0.000000033 24 6 0.000000110 0.000000207 -0.000000151 25 6 -0.000000009 0.000000032 -0.000000038 26 6 0.000000171 0.000000109 0.000000110 27 6 0.000000457 0.000000445 0.000000170 28 6 0.000000575 0.000000558 0.000000235 29 6 0.000000457 0.000000401 0.000000145 30 6 0.000000291 0.000000077 -0.000000029 31 6 0.000000118 -0.000000013 -0.000000084 32 1 -0.000000844 0.000000761 0.000000888 33 1 -0.000000510 0.000000259 0.000000329 34 1 0.000000217 0.000000117 0.000000102 35 1 0.000000103 -0.000000589 -0.000000409 36 1 -0.000000253 -0.000000919 -0.000000742 37 1 -0.000000488 -0.000000666 -0.000000345 38 1 -0.000000539 -0.000000407 -0.000000027 39 1 0.000000319 0.000000366 0.000000249 40 1 0.000000284 0.000000166 -0.000000026 41 1 0.000000514 0.000000545 0.000000314 42 1 0.000000579 0.000000475 0.000000211 43 1 0.000000232 -0.000000096 -0.000000135 44 1 -0.000000495 -0.000000243 -0.000000048 45 1 -0.000000478 -0.000000238 0.000000059 46 1 0.000000793 -0.000000085 -0.000000291 47 1 0.000000765 -0.000000441 -0.000000604 48 1 0.000000805 -0.000000142 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000556 RMS 0.000000069 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 DE= 2.55D-11 DEPred=-8.90D-12 R=-2.86D+00 Trust test=-2.86D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00255 0.00337 0.00363 0.00509 0.00702 Eigenvalues --- 0.00770 0.01049 0.01101 0.01571 0.01620 Eigenvalues --- 0.01812 0.01953 0.02017 0.02069 0.02091 Eigenvalues --- 0.02141 0.02149 0.02160 0.02184 0.02201 Eigenvalues --- 0.02206 0.02215 0.02218 0.02235 0.02244 Eigenvalues --- 0.02258 0.02270 0.02279 0.02297 0.02373 Eigenvalues --- 0.02475 0.02527 0.02635 0.03372 0.04492 Eigenvalues --- 0.04628 0.05019 0.05228 0.05499 0.05591 Eigenvalues --- 0.05651 0.06003 0.06156 0.06416 0.07077 Eigenvalues --- 0.07990 0.08135 0.08473 0.09865 0.12859 Eigenvalues --- 0.15050 0.15552 0.15853 0.15936 0.15995 Eigenvalues --- 0.15999 0.16003 0.16006 0.16008 0.16020 Eigenvalues --- 0.16058 0.16097 0.16149 0.17050 0.17859 Eigenvalues --- 0.19625 0.20243 0.21098 0.21943 0.22277 Eigenvalues --- 0.22475 0.22991 0.23212 0.23524 0.23726 Eigenvalues --- 0.23940 0.24147 0.24747 0.24987 0.25043 Eigenvalues --- 0.25204 0.25445 0.25575 0.25894 0.26028 Eigenvalues --- 0.26246 0.28926 0.29274 0.30329 0.31484 Eigenvalues --- 0.32446 0.33719 0.33895 0.34471 0.34511 Eigenvalues --- 0.34596 0.34921 0.34971 0.35333 0.35425 Eigenvalues --- 0.35452 0.35491 0.35534 0.35615 0.35775 Eigenvalues --- 0.35909 0.36092 0.36148 0.36673 0.38037 Eigenvalues --- 0.38846 0.41378 0.41570 0.42393 0.43550 Eigenvalues --- 0.44878 0.45174 0.45629 0.46440 0.46940 Eigenvalues --- 0.47304 0.47341 0.47834 0.47875 0.48198 Eigenvalues --- 0.48538 0.49695 0.50000 0.50935 0.52810 Eigenvalues --- 0.53611 0.54206 0.55909 0.57827 0.60252 Eigenvalues --- 0.62552 0.66402 1.26805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.16020713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.55088605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00000 -0.00000 2.16073 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17170 0.00000 0.00000 0.00000 0.00000 1.17170 D6 -0.94569 -0.00000 0.00000 0.00000 0.00000 -0.94569 D7 -3.04305 -0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06965 0.00000 0.00000 0.00000 0.00000 3.06966 D10 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 -0.00000 0.00000 -0.00000 -0.00000 -3.06207 D13 0.08158 -0.00000 0.00000 -0.00000 -0.00000 0.08158 D14 -1.59785 -0.00000 0.00000 -0.00000 -0.00000 -1.59786 D15 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54297 D16 0.49280 -0.00000 0.00000 -0.00000 -0.00000 0.49279 D17 1.44375 -0.00000 0.00000 -0.00000 -0.00000 1.44374 D18 -0.69861 -0.00000 0.00000 -0.00000 -0.00000 -0.69861 D19 -2.74879 -0.00000 0.00000 -0.00000 -0.00000 -2.74879 D20 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00853 0.00000 0.00000 -0.00000 -0.00000 0.00853 D25 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01338 0.00000 0.00000 0.00000 0.00000 0.01338 D29 -3.14087 0.00000 0.00000 -0.00000 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0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.675878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932668 6.655193 2 9 0 -2.048458 10.786316 2.831778 3 9 0 2.369594 9.510069 -0.033298 4 8 0 1.063264 8.401873 4.432476 5 7 0 1.116148 11.122841 5.115052 6 7 0 2.082051 10.826807 6.007286 7 7 0 2.796580 12.409277 4.554806 8 7 0 -0.504007 7.371624 6.474170 9 7 0 3.790328 4.335376 11.992555 10 6 0 3.063896 11.625439 5.630490 11 6 0 1.562582 12.059158 4.254263 12 6 0 -0.124553 10.393507 5.118204 13 6 0 -0.076254 9.167880 4.167954 14 6 0 -1.366542 8.305732 4.350764 15 6 0 -1.345535 7.084248 3.427066 16 6 0 -1.491305 7.859256 5.778578 17 6 0 -2.204447 7.262037 8.025263 18 6 0 -0.879865 7.033830 7.754590 19 6 0 3.001850 4.797978 11.275754 20 6 0 0.115779 6.469313 8.673837 21 6 0 -0.119548 6.404993 10.053566 22 6 0 0.820894 5.856442 10.908802 23 6 0 2.028327 5.364735 10.395351 24 6 0 2.278091 5.434396 9.019395 25 6 0 1.328980 5.981791 8.171413 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163766 9.344271 1.971471 28 6 0 1.277962 9.821958 0.674982 29 6 0 0.301315 10.612544 0.089008 30 6 0 -0.827805 10.929817 0.836435 31 6 0 -0.939403 10.449642 2.130135 32 1 0 4.007928 11.647195 6.157366 33 1 0 0.960215 12.445490 3.443397 34 1 0 0.944310 8.018631 5.319624 35 1 0 -2.230676 8.930532 4.106706 36 1 0 -2.751805 7.052579 8.932902 37 1 0 -1.038852 6.806201 10.468502 38 1 0 0.634336 5.812791 11.976575 39 1 0 3.215003 5.056806 8.623773 40 1 0 1.516949 6.032174 7.104683 41 1 0 1.949477 8.739805 2.406818 42 1 0 0.429800 10.968728 -0.926753 43 1 0 -1.624431 11.544364 0.431894 44 1 0 -0.941881 11.060913 4.837142 45 1 0 -0.279921 10.058419 6.145529 46 1 0 -0.449776 6.490513 3.621309 47 1 0 -2.227571 6.459928 3.592030 48 1 0 -1.333179 7.398114 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646093 4.234456 4.783068 0.000000 5 N 5.422754 3.916800 5.538743 2.805776 0.000000 6 N 5.875141 5.210239 6.189114 3.065658 1.347844 7 N 7.611263 5.392331 5.444119 4.367911 2.189211 8 N 2.554530 5.226133 7.428167 2.772411 4.306244 9 N 9.348536 12.634314 13.168792 9.007112 10.026015 10 C 7.164577 5.888385 6.085668 3.978586 2.076536 11 C 6.596558 4.084508 5.052950 3.695513 1.347943 12 C 4.077555 3.013877 5.791305 2.418210 1.439193 13 C 4.024871 2.879980 4.873376 1.398299 2.478042 14 C 2.843208 2.987578 5.884653 2.433079 3.831969 15 C 3.720688 3.814941 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938068 4.229666 17 C 1.715597 6.278309 9.534983 4.988514 5.865278 18 C 2.543125 6.299272 8.794427 4.084572 5.260346 19 C 8.189818 11.518096 12.267771 7.973495 9.028511 20 C 3.982411 7.579584 9.494214 4.756224 5.943149 21 C 4.703172 8.664347 10.843531 6.081384 6.940746 22 C 6.076481 9.888132 11.639460 6.962813 7.835156 23 C 6.764796 10.159791 11.227511 6.761023 7.865712 24 C 6.291199 9.254657 9.928280 5.596566 6.996600 25 C 4.975421 7.937395 8.991602 4.461731 5.984733 26 C 5.246042 2.374825 3.619987 2.348882 3.001181 27 C 6.417178 3.624639 2.345338 2.637188 3.612158 28 C 7.585794 4.080052 1.338132 4.022623 4.629547 29 C 7.818346 3.615856 2.346953 4.932884 5.117175 30 C 6.893049 2.343497 3.604925 4.785202 4.703486 31 C 5.569070 1.354863 4.063583 3.674889 3.686221 32 H 7.937927 6.962792 6.750983 4.709396 3.118294 33 H 6.803094 3.489850 4.763450 4.164101 2.137322 34 H 4.155315 4.775575 5.736689 0.973682 3.115686 35 H 2.840151 2.258889 6.215946 3.351962 4.126041 36 H 2.453375 7.187434 10.614176 6.052204 6.789998 37 H 4.428950 8.670650 11.367331 6.587766 7.206721 38 H 6.778183 10.749914 12.685348 7.987538 8.689607 39 H 7.116373 9.699408 9.771958 5.778099 7.315265 40 H 4.911490 7.319270 7.985834 3.600277 5.480344 41 H 6.564638 4.511350 2.593063 2.236708 3.702409 42 H 8.854137 4.505729 2.586262 5.975898 6.082618 43 H 7.323758 2.552230 4.506329 5.753574 5.442465 44 H 4.157439 2.306817 6.090335 3.354826 2.077632 45 H 3.481499 3.826030 6.745259 2.735478 2.035654 46 H 4.211280 4.651136 5.515680 2.569159 5.112911 47 H 3.483188 4.396328 6.601537 3.912428 5.936566 48 H 4.615701 3.492195 4.898574 3.310916 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340963 6.321059 0.000000 9 N 8.993349 11.022501 7.623168 0.000000 10 C 1.320533 1.357555 5.615752 9.703020 0.000000 11 C 2.204910 1.317445 5.583167 11.157994 2.082320 12 C 2.418122 3.593573 3.333827 9.964133 3.456342 13 C 3.285340 4.348504 2.954343 9.976369 4.247252 14 C 4.581775 5.849128 2.474949 10.037629 5.682159 15 C 5.693208 6.839946 3.174208 10.358619 6.702281 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929070 7.971727 2.304212 7.761577 7.247734 18 C 5.119833 7.256053 1.376535 6.859498 6.414665 19 C 8.059129 10.156040 6.478418 1.161681 8.859293 20 C 5.473982 7.709494 2.456998 5.391649 6.673754 21 C 6.385285 8.648214 3.727501 4.830127 7.546587 22 C 7.093652 9.338964 4.870021 3.507949 8.134676 23 C 7.006585 9.183015 5.080943 2.591387 7.935536 24 C 6.179751 8.297611 4.239233 3.512034 7.101491 25 C 5.359546 7.519725 2.858690 4.834258 6.427829 26 C 4.036587 4.305301 4.417426 11.320629 4.632351 27 C 4.396471 4.328275 5.191059 11.506953 4.711968 28 C 5.485412 4.904433 6.542945 12.825834 5.567690 29 C 6.184088 5.421988 7.205720 13.902175 6.274220 30 C 5.934271 5.399191 6.674551 13.757646 6.213871 31 C 4.929882 4.865879 5.341760 12.530839 5.446227 32 H 2.098706 2.148565 6.224021 9.357322 1.081327 33 H 3.232983 2.146807 6.088813 12.119059 3.143459 34 H 3.106957 4.826347 1.961942 8.135981 4.195038 35 H 5.080126 6.129908 3.319106 10.934101 6.133265 36 H 6.794865 8.868288 3.346603 7.716488 8.101812 37 H 6.768142 9.004265 4.069453 5.634598 7.966426 38 H 7.928975 10.162263 5.831145 3.484723 8.942171 39 H 6.436031 8.413704 4.879571 3.492871 7.220078 40 H 4.950972 6.986185 2.505182 5.651431 5.987563 41 H 4.163714 4.335489 4.943162 10.708598 4.467760 42 H 7.129584 6.142013 8.281595 14.906477 7.096984 43 H 6.733341 6.106703 7.428069 14.660764 7.000884 44 H 3.250877 3.984205 4.059858 10.900761 4.122419 45 H 2.487658 4.185904 2.716079 9.138264 3.728529 46 H 5.559360 6.814839 2.986321 9.628129 6.538362 47 H 6.593628 7.846260 3.479740 10.549770 7.670557 48 H 6.047746 6.848025 4.177145 11.314920 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954071 2.511768 1.501186 2.480221 17 C 7.171005 4.752163 4.800028 3.910668 4.681106 18 C 6.593311 4.336871 4.250167 3.666144 4.352798 19 C 10.202821 8.888180 8.893345 8.907450 9.258979 20 C 7.271331 5.300904 5.255676 4.925309 5.481076 21 C 8.272307 6.345555 6.501988 6.139198 6.773104 22 C 9.127249 7.416862 7.563698 7.334286 7.885259 23 C 9.096438 7.600771 7.594317 7.530712 7.930742 24 C 8.191820 6.751649 6.558836 6.582099 6.864898 25 C 7.234156 5.558603 5.305990 5.221484 5.556732 26 C 3.230170 2.504412 1.521249 2.531927 2.999773 27 C 3.569426 3.558454 2.528498 3.625197 3.677370 28 C 4.230523 4.694245 3.802969 4.775324 4.685270 29 C 4.586157 5.051946 4.343663 5.125007 5.128705 30 C 4.320985 4.372155 3.842951 4.418888 4.665599 31 C 3.655461 3.097691 2.557468 3.116085 3.629442 32 H 3.125897 4.441733 5.175452 6.581346 7.545502 33 H 1.081481 2.862226 3.513115 4.834740 5.836066 34 H 4.224111 2.612101 1.920591 2.522133 3.114200 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097496 5.711057 5.859846 4.948265 5.682678 37 H 8.542703 6.506181 6.797133 6.307352 7.053594 38 H 9.975613 8.282278 8.528548 8.268692 8.867390 39 H 8.417604 7.205694 6.898379 7.057243 7.205193 40 H 6.667197 5.065753 4.582066 4.589951 4.777608 41 H 3.818487 3.793144 2.718168 3.868246 3.826079 42 H 5.414348 6.097516 5.427263 6.178234 6.098913 43 H 5.003255 5.053277 4.690700 5.090460 5.379728 44 H 2.758365 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954832 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714333 3.506118 2.173487 1.093150 48 H 5.798513 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613834 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719335 3.032382 2.501762 3.717440 1.401131 22 C 5.973000 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941833 3.759071 2.453571 2.421994 25 C 4.147836 3.761049 2.481839 3.719790 1.400701 26 C 3.852795 6.226892 5.739579 10.265881 6.742932 27 C 4.873267 7.233875 6.554314 10.517462 7.367861 28 C 6.129252 8.526840 7.908901 11.857003 8.750577 29 C 6.570029 8.971559 8.541869 12.893616 9.534154 30 C 5.856053 8.187002 7.939917 12.698232 9.067046 31 C 4.508417 6.820094 6.580714 11.450638 7.731524 32 H 6.688313 7.830214 6.908313 8.609405 6.949239 33 H 5.700576 7.607678 7.159493 11.135463 7.986569 34 H 2.483599 4.219904 3.197891 7.076832 3.786502 35 H 2.118834 4.259067 4.327727 9.790433 5.694045 36 H 3.491325 1.080408 2.211997 6.608837 2.937747 37 H 4.827942 2.745144 2.728078 4.583873 2.160437 38 H 6.864513 5.076601 4.648538 2.669479 3.407052 39 H 6.172374 5.881471 4.629477 2.673093 3.406299 40 H 3.761167 4.026017 2.677763 4.596303 2.148630 41 H 4.897256 7.141835 6.286031 9.762351 6.913256 42 H 7.636814 10.040787 9.621037 13.913834 10.607294 43 H 6.494980 8.736932 8.632564 13.583280 9.834333 44 H 3.382126 5.117582 4.973202 9.809846 6.076320 45 H 2.537405 3.880329 3.478095 8.047451 4.408016 46 H 2.758994 4.803013 4.190964 8.565566 5.084127 47 H 2.698369 4.505271 4.412774 9.441850 5.596083 48 H 3.433132 5.713490 5.405728 10.231493 6.524691 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012616 9.050679 9.006038 7.897761 6.689892 27 C 8.695200 9.599917 9.356598 8.136466 7.054987 28 C 10.079014 10.984776 10.719863 9.480516 8.422942 29 C 10.824649 11.830402 11.693707 10.510598 9.371512 30 C 10.292287 11.397804 11.423682 10.334751 9.106952 31 C 8.933762 10.062859 10.147783 9.108615 7.848840 32 H 7.726391 8.140403 7.832538 7.055666 6.582549 33 H 9.019303 9.958275 9.980362 9.054501 8.016828 34 H 5.113299 5.994098 5.829345 4.705906 3.525533 35 H 6.797084 8.064156 8.390535 7.529041 6.155328 36 H 2.933263 4.254304 5.276101 5.284492 4.287104 37 H 1.085477 2.134142 3.389803 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870549 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258630 9.048271 8.672599 7.399993 6.420452 42 H 11.903650 12.898403 12.733817 11.531300 10.414158 43 H 11.011557 12.169539 12.280103 11.238619 9.978226 44 H 7.040235 8.188953 8.494838 7.714736 6.486266 45 H 5.352196 6.446485 6.739412 6.015324 4.828215 46 H 6.441296 7.424568 7.300413 6.139705 4.911845 47 H 6.796928 7.949370 8.099216 7.128043 5.817939 48 H 7.831935 8.930468 8.926167 7.808708 6.529227 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560075 6.390676 7.185712 7.225736 33 H 3.025406 3.438831 3.827271 3.878888 3.505786 34 H 3.193729 3.607715 4.993597 5.873770 5.631553 35 H 2.748973 4.031457 4.988177 5.038059 4.081649 36 H 7.280630 8.309336 9.596964 10.010462 9.180824 37 H 8.314878 9.137442 10.505972 11.136345 10.479764 38 H 10.029699 10.623265 12.008900 12.824305 12.346033 39 H 8.121730 8.175760 9.467951 10.592357 10.558371 40 H 5.868486 6.119198 7.467304 8.466242 8.293113 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322215 3.670071 4.771210 5.480185 5.254127 47 H 4.008767 4.737807 5.665790 5.992549 5.434387 48 H 2.662393 3.192077 3.949806 4.272452 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430692 4.822244 4.808072 0.000000 35 H 2.807474 7.106733 4.793402 3.518988 0.000000 36 H 7.816807 8.631807 8.543843 5.258355 5.204848 37 H 9.100160 8.215297 9.227673 5.649235 6.812171 38 H 10.996792 8.904189 10.812679 7.019745 8.936635 39 H 9.407928 7.081322 9.301238 4.984562 8.066293 40 H 7.091813 6.215372 7.405781 2.731367 5.606518 41 H 3.368342 5.172692 3.973064 3.164631 4.516600 42 H 3.389504 7.965430 4.643316 6.927122 6.047155 43 H 2.133472 8.032127 4.069591 6.551269 4.550153 44 H 2.775166 5.156290 2.734511 3.611922 2.594813 45 H 4.087953 4.572746 3.812816 2.518252 3.038811 46 H 4.258877 7.272832 6.122212 2.676360 3.059560 47 H 4.440082 8.507064 6.783143 3.933824 2.523645 48 H 3.086978 7.800567 5.644996 3.769883 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313651 0.000000 38 H 4.718790 2.461851 0.000000 39 H 6.299323 4.955673 4.297981 0.000000 40 H 4.754563 4.294940 4.956054 2.478380 0.000000 41 H 8.218184 8.812473 10.093426 7.335978 5.439511 42 H 11.075723 12.220287 13.896813 11.572413 9.489754 43 H 9.680611 11.114251 13.085588 11.515877 9.207531 44 H 6.009810 7.058625 8.999930 8.226030 6.039520 45 H 4.786934 5.462691 7.270648 6.585767 4.512135 46 H 5.816208 6.879733 8.452520 6.364808 4.026410 47 H 5.399163 6.987047 8.883125 7.543793 5.152003 48 H 6.713371 8.115236 9.923413 8.071522 5.684139 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443053 6.090451 4.754890 4.373842 47 H 4.904111 6.914500 6.016787 4.936838 4.823156 48 H 3.546361 5.176249 4.590452 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083972508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709818745 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000853 -0.000000491 2 9 0.000000011 -0.000000343 -0.000000260 3 9 0.000000734 0.000000840 0.000000444 4 8 0.000000248 0.000000253 -0.000000040 5 7 -0.000000466 0.000000133 0.000000445 6 7 -0.000000623 0.000000424 0.000000475 7 7 -0.000000760 0.000000606 0.000000814 8 7 0.000000204 -0.000000292 -0.000000123 9 7 -0.000000215 0.000000311 0.000000306 10 6 -0.000000713 0.000000536 0.000000667 11 6 -0.000000616 0.000000331 0.000000340 12 6 -0.000000342 0.000000033 -0.000000005 13 6 0.000000100 -0.000000088 -0.000000055 14 6 0.000000357 -0.000000343 -0.000000321 15 6 0.000000676 -0.000000240 -0.000000422 16 6 0.000000039 -0.000000397 -0.000000454 17 6 -0.000000090 -0.000000725 -0.000000668 18 6 -0.000000248 -0.000000478 -0.000000200 19 6 -0.000000335 0.000000247 0.000000099 20 6 -0.000000044 -0.000000292 -0.000000186 21 6 -0.000000272 -0.000000503 -0.000000213 22 6 -0.000000287 -0.000000301 -0.000000146 23 6 -0.000000175 0.000000045 0.000000028 24 6 0.000000010 0.000000182 0.000000230 25 6 0.000000135 0.000000062 0.000000074 26 6 0.000000204 0.000000136 0.000000053 27 6 0.000000466 0.000000416 0.000000217 28 6 0.000000581 0.000000585 0.000000217 29 6 0.000000421 0.000000374 0.000000182 30 6 0.000000309 0.000000063 -0.000000035 31 6 0.000000088 -0.000000051 -0.000000144 32 1 -0.000000824 0.000000774 0.000000873 33 1 -0.000000533 0.000000299 0.000000404 34 1 0.000000044 0.000000178 0.000000135 35 1 0.000000135 -0.000000411 -0.000000451 36 1 -0.000000277 -0.000000930 -0.000000697 37 1 -0.000000498 -0.000000686 -0.000000359 38 1 -0.000000551 -0.000000409 -0.000000188 39 1 0.000000183 0.000000441 0.000000273 40 1 0.000000274 0.000000130 0.000000045 41 1 0.000000507 0.000000578 0.000000310 42 1 0.000000601 0.000000484 0.000000199 43 1 0.000000218 -0.000000076 -0.000000119 44 1 -0.000000508 -0.000000242 -0.000000029 45 1 -0.000000439 -0.000000189 0.000000033 46 1 0.000000787 -0.000000034 -0.000000275 47 1 0.000000781 -0.000000444 -0.000000605 48 1 0.000000792 -0.000000137 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000041 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 24 25 26 27 DE= -5.78D-11 DEPred=-3.68D-12 R= 1.57D+01 Trust test= 1.57D+01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00264 0.00326 0.00344 0.00452 0.00760 Eigenvalues --- 0.00900 0.01040 0.01254 0.01613 0.01617 Eigenvalues --- 0.01815 0.01943 0.01998 0.02073 0.02088 Eigenvalues --- 0.02140 0.02155 0.02165 0.02182 0.02200 Eigenvalues --- 0.02206 0.02214 0.02219 0.02236 0.02243 Eigenvalues --- 0.02259 0.02266 0.02285 0.02294 0.02368 Eigenvalues --- 0.02485 0.02520 0.02618 0.03407 0.04505 Eigenvalues --- 0.04743 0.04972 0.05272 0.05442 0.05535 Eigenvalues --- 0.05605 0.05648 0.06058 0.06419 0.07124 Eigenvalues --- 0.07966 0.08136 0.08495 0.09895 0.12877 Eigenvalues --- 0.14955 0.15739 0.15881 0.15911 0.15994 Eigenvalues --- 0.15999 0.16003 0.16008 0.16008 0.16019 Eigenvalues --- 0.16058 0.16083 0.16157 0.17220 0.18591 Eigenvalues --- 0.19544 0.20123 0.20986 0.22034 0.22402 Eigenvalues --- 0.22554 0.23009 0.23263 0.23544 0.23710 Eigenvalues --- 0.23933 0.24126 0.24687 0.25011 0.25020 Eigenvalues --- 0.25138 0.25445 0.25831 0.25900 0.26107 Eigenvalues --- 0.26382 0.28794 0.29207 0.30383 0.31294 Eigenvalues --- 0.33103 0.33718 0.33812 0.34461 0.34501 Eigenvalues --- 0.34589 0.34905 0.35002 0.35331 0.35425 Eigenvalues --- 0.35449 0.35487 0.35521 0.35611 0.35783 Eigenvalues --- 0.35893 0.35988 0.36093 0.36723 0.38342 Eigenvalues --- 0.39211 0.41067 0.41645 0.42414 0.43115 Eigenvalues --- 0.44955 0.45159 0.45630 0.46523 0.46860 Eigenvalues --- 0.47173 0.47403 0.47798 0.48042 0.48189 Eigenvalues --- 0.48441 0.49382 0.50848 0.51626 0.52793 Eigenvalues --- 0.53645 0.54087 0.56505 0.57855 0.59683 Eigenvalues --- 0.63358 0.71768 1.26816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.45313370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63779192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 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A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 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D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.700331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932667 6.655193 2 9 0 -2.048457 10.786317 2.831780 3 9 0 2.369593 9.510070 -0.033300 4 8 0 1.063264 8.401871 4.432474 5 7 0 1.116150 11.122840 5.115051 6 7 0 2.082052 10.826807 6.007286 7 7 0 2.796583 12.409273 4.554803 8 7 0 -0.504007 7.371625 6.474171 9 7 0 3.790329 4.335381 11.992557 10 6 0 3.063898 11.625437 5.630489 11 6 0 1.562585 12.059153 4.254259 12 6 0 -0.124551 10.393506 5.118204 13 6 0 -0.076254 9.167880 4.167954 14 6 0 -1.366542 8.305733 4.350765 15 6 0 -1.345537 7.084249 3.427065 16 6 0 -1.491305 7.859256 5.778578 17 6 0 -2.204448 7.262035 8.025262 18 6 0 -0.879866 7.033829 7.754590 19 6 0 3.001850 4.797982 11.275755 20 6 0 0.115779 6.469313 8.673838 21 6 0 -0.119551 6.404986 10.053566 22 6 0 0.820891 5.856438 10.908803 23 6 0 2.028327 5.364737 10.395353 24 6 0 2.278094 5.434404 9.019398 25 6 0 1.328983 5.981798 8.171415 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163765 9.344270 1.971470 28 6 0 1.277961 9.821959 0.674981 29 6 0 0.301314 10.612546 0.089009 30 6 0 -0.827806 10.929819 0.836436 31 6 0 -0.939404 10.449642 2.130136 32 1 0 4.007930 11.647194 6.157365 33 1 0 0.960219 12.445484 3.443392 34 1 0 0.944310 8.018631 5.319623 35 1 0 -2.230676 8.930533 4.106707 36 1 0 -2.751807 7.052576 8.932901 37 1 0 -1.038858 6.806189 10.468501 38 1 0 0.634331 5.812782 11.976575 39 1 0 3.215008 5.056818 8.623777 40 1 0 1.516954 6.032184 7.104686 41 1 0 1.949476 8.739804 2.406816 42 1 0 0.429799 10.968732 -0.926752 43 1 0 -1.624431 11.544368 0.431897 44 1 0 -0.941880 11.060912 4.837144 45 1 0 -0.279917 10.058417 6.145529 46 1 0 -0.449779 6.490512 3.621307 47 1 0 -2.227574 6.459929 3.592030 48 1 0 -1.333182 7.398115 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646094 4.234455 4.783068 0.000000 5 N 5.422755 3.916799 5.538742 2.805776 0.000000 6 N 5.875142 5.210239 6.189116 3.065661 1.347844 7 N 7.611265 5.392329 5.444115 4.367910 2.189211 8 N 2.554530 5.226133 7.428169 2.772412 4.306243 9 N 9.348536 12.634312 13.168793 9.007112 10.026012 10 C 7.164579 5.888384 6.085667 3.978587 2.076536 11 C 6.596560 4.084506 5.052945 3.695511 1.347943 12 C 4.077556 3.013877 5.791304 2.418210 1.439193 13 C 4.024872 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720686 3.814940 5.626804 2.923918 5.021894 16 C 1.737434 4.190671 7.170052 2.938069 4.229666 17 C 1.715597 6.278308 9.534984 4.988515 5.865280 18 C 2.543125 6.299272 8.794428 4.084574 5.260347 19 C 8.189817 11.518094 12.267773 7.973495 9.028508 20 C 3.982412 7.579584 9.494216 4.756225 5.943149 21 C 4.703172 8.664348 10.843534 6.081387 6.940751 22 C 6.076481 9.888132 11.639463 6.962815 7.835159 23 C 6.764796 10.159790 11.227512 6.761024 7.865710 24 C 6.291200 9.254655 9.928280 5.596565 6.996595 25 C 4.975422 7.937393 8.991602 4.461730 5.984728 26 C 5.246042 2.374825 3.619987 2.348882 3.001181 27 C 6.417178 3.624639 2.345338 2.637188 3.612157 28 C 7.585795 4.080052 1.338132 4.022623 4.629546 29 C 7.818346 3.615856 2.346953 4.932884 5.117173 30 C 6.893049 2.343497 3.604925 4.785202 4.703485 31 C 5.569070 1.354863 4.063583 3.674889 3.686220 32 H 7.937929 6.962791 6.750984 4.709398 3.118294 33 H 6.803096 3.489848 4.763442 4.164098 2.137322 34 H 4.155315 4.775574 5.736689 0.973682 3.115685 35 H 2.840151 2.258888 6.215946 3.351961 4.126040 36 H 2.453375 7.187433 10.614177 6.052205 6.790000 37 H 4.428950 8.670653 11.367336 6.587771 7.206730 38 H 6.778183 10.749915 12.685352 7.987541 8.689613 39 H 7.116374 9.699405 9.771957 5.778096 7.315256 40 H 4.911491 7.319266 7.985832 3.600273 5.480334 41 H 6.564638 4.511350 2.593063 2.236708 3.702409 42 H 8.854137 4.505729 2.586262 5.975898 6.082616 43 H 7.323758 2.552230 4.506329 5.753574 5.442463 44 H 4.157439 2.306817 6.090335 3.354826 2.077632 45 H 3.481502 3.826030 6.745258 2.735477 2.035653 46 H 4.211280 4.651135 5.515680 2.569160 5.112911 47 H 3.483186 4.396327 6.601538 3.912428 5.936566 48 H 4.615699 3.492194 4.898575 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340964 6.321058 0.000000 9 N 8.993347 11.022497 7.623168 0.000000 10 C 1.320533 1.357555 5.615752 9.703017 0.000000 11 C 2.204910 1.317445 5.583165 11.157991 2.082320 12 C 2.418122 3.593573 3.333826 9.964130 3.456341 13 C 3.285341 4.348503 2.954343 9.976368 4.247252 14 C 4.581776 5.849127 2.474950 10.037629 5.682159 15 C 5.693211 6.839944 3.174210 10.358622 6.702282 16 C 4.650543 6.370735 1.302456 8.884081 5.912354 17 C 5.929073 7.971728 2.304212 7.761577 7.247736 18 C 5.119835 7.256053 1.376535 6.859498 6.414666 19 C 8.059127 10.156037 6.478417 1.161681 8.859291 20 C 5.473983 7.709494 2.456998 5.391649 6.673755 21 C 6.385290 8.648219 3.727501 4.830126 7.546593 22 C 7.093656 9.338968 4.870021 3.507948 8.134681 23 C 7.006584 9.183013 5.080943 2.591387 7.935534 24 C 6.179746 8.297604 4.239232 3.512034 7.101485 25 C 5.359541 7.519719 2.858690 4.834257 6.427822 26 C 4.036589 4.305299 4.417427 11.320628 4.632351 27 C 4.396473 4.328273 5.191060 11.506954 4.711968 28 C 5.485413 4.904429 6.542946 12.825835 5.567689 29 C 6.184088 5.421984 7.205720 13.902175 6.274219 30 C 5.934271 5.399188 6.674552 13.757646 6.213870 31 C 4.929882 4.865877 5.341760 12.530838 5.446227 32 H 2.098706 2.148565 6.224021 9.357319 1.081327 33 H 3.232983 2.146807 6.088811 12.119056 3.143459 34 H 3.106958 4.826345 1.961942 8.135982 4.195038 35 H 5.080125 6.129907 3.319106 10.934100 6.133264 36 H 6.794868 8.868290 3.346603 7.716488 8.101815 37 H 6.768152 9.004276 4.069455 5.634597 7.966437 38 H 7.928981 10.162270 5.831145 3.484723 8.942179 39 H 6.436022 8.413692 4.879571 3.492871 7.220066 40 H 4.950962 6.986173 2.505181 5.651430 5.987552 41 H 4.163717 4.335486 4.943163 10.708599 4.467760 42 H 7.129584 6.142009 8.281596 14.906477 7.096981 43 H 6.733340 6.106700 7.428069 14.660763 7.000882 44 H 3.250877 3.984206 4.059856 10.900757 4.122419 45 H 2.487656 4.185903 2.716077 9.138259 3.728528 46 H 5.559363 6.814837 2.986324 9.628132 6.538363 47 H 6.593630 7.846259 3.479742 10.549773 7.670558 48 H 6.047748 6.848023 4.177146 11.314922 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171007 4.752164 4.800029 3.910668 4.681106 18 C 6.593312 4.336872 4.250167 3.666145 4.352799 19 C 10.202818 8.888178 8.893345 8.907450 9.258981 20 C 7.271331 5.300904 5.255677 4.925310 5.481078 21 C 8.272312 6.345558 6.501991 6.139199 6.773105 22 C 9.127253 7.416864 7.563700 7.334287 7.885260 23 C 9.096436 7.600769 7.594317 7.530712 7.930744 24 C 8.191813 6.751645 6.558834 6.582099 6.864901 25 C 7.234150 5.558599 5.305988 5.221484 5.556735 26 C 3.230167 2.504412 1.521249 2.531927 2.999773 27 C 3.569422 3.558453 2.528498 3.625198 3.677371 28 C 4.230518 4.694245 3.802969 4.775324 4.685271 29 C 4.586152 5.051945 4.343663 5.125007 5.128706 30 C 4.320981 4.372155 3.842951 4.418888 4.665599 31 C 3.655458 3.097691 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175453 6.581346 7.545503 33 H 1.081481 2.862226 3.513112 4.834737 5.836062 34 H 4.224108 2.612100 1.920590 2.522132 3.114200 35 H 4.919234 2.756661 2.168321 1.093923 2.157348 36 H 8.097498 5.711058 5.859847 4.948265 5.682677 37 H 8.542713 6.506187 6.797138 6.307353 7.053594 38 H 9.975619 8.282281 8.528551 8.268692 8.867391 39 H 8.417593 7.205687 6.898376 7.057243 7.205197 40 H 6.667186 5.065745 4.582062 4.589951 4.777613 41 H 3.818483 3.793144 2.718168 3.868246 3.826079 42 H 5.414342 6.097515 5.427263 6.178235 6.098914 43 H 5.003252 5.053276 4.690700 5.090461 5.379728 44 H 2.758367 1.091995 2.186480 2.829826 4.238527 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954830 4.192831 2.758013 2.160460 1.092078 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798510 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973000 4.409442 3.771986 2.451850 2.422367 23 C 6.318627 5.208978 4.268147 1.429709 2.800275 24 C 5.530930 4.941834 3.759070 2.453570 2.421994 25 C 4.147836 3.761050 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739580 10.265881 6.742933 27 C 4.873268 7.233876 6.554315 10.517462 7.367862 28 C 6.129253 8.526840 7.908903 11.857004 8.750578 29 C 6.570030 8.971560 8.541870 12.893616 9.534155 30 C 5.856053 8.187002 7.939918 12.698231 9.067047 31 C 4.508417 6.820094 6.580715 11.450638 7.731525 32 H 6.688314 7.830217 6.908315 8.609403 6.949240 33 H 5.700575 7.607680 7.159493 11.135460 7.986568 34 H 2.483598 4.219904 3.197892 7.076833 3.786503 35 H 2.118834 4.259066 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608838 2.937747 37 H 4.827943 2.745143 2.728079 4.583872 2.160437 38 H 6.864514 5.076600 4.648538 2.669479 3.407051 39 H 6.172374 5.881471 4.629477 2.673093 3.406299 40 H 3.761167 4.026018 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762353 6.913258 42 H 7.636814 10.040788 9.621038 13.913834 10.607295 43 H 6.494980 8.736932 8.632564 13.583279 9.834333 44 H 3.382125 5.117581 4.973201 9.809843 6.076319 45 H 2.537405 3.880331 3.478095 8.047447 4.408015 46 H 2.758995 4.803013 4.190966 8.565570 5.084130 47 H 2.698370 4.505270 4.412775 9.441853 5.596085 48 H 3.433132 5.713490 5.405729 10.231496 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012618 9.050681 9.006038 7.897759 6.689890 27 C 8.695203 9.599919 9.356599 8.136465 7.054986 28 C 10.079017 10.984779 10.719864 9.480516 8.422942 29 C 10.824652 11.830404 11.693707 10.510597 9.371511 30 C 10.292289 11.397805 11.423682 10.334750 9.106951 31 C 8.933764 10.062860 10.147783 9.108613 7.848838 32 H 7.726398 8.140408 7.832537 7.055659 6.582543 33 H 9.019308 9.958278 9.980360 9.054495 8.016821 34 H 5.113302 5.994100 5.829346 4.705905 3.525532 35 H 6.797085 8.064157 8.390534 7.529041 6.155328 36 H 2.933263 4.254304 5.276101 5.284493 4.287105 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258633 9.048275 8.672601 7.399992 6.420452 42 H 11.903652 12.898405 12.733817 11.531300 10.414158 43 H 11.011558 12.169540 12.280103 11.238618 9.978225 44 H 7.040236 8.188953 8.494835 7.714731 6.486260 45 H 5.352198 6.446486 6.739408 6.015317 4.828208 46 H 6.441298 7.424570 7.300416 6.139710 4.911849 47 H 6.796927 7.949371 8.099218 7.128048 5.817944 48 H 7.831936 8.930469 8.926169 7.808711 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560076 6.390676 7.185711 7.225735 33 H 3.025401 3.438824 3.827263 3.878880 3.505780 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280631 8.309337 9.596965 10.010462 9.180824 37 H 8.314882 9.137447 10.505977 11.136349 10.479768 38 H 10.029701 10.623268 12.008904 12.824307 12.346036 39 H 8.121727 8.175758 9.467949 10.592355 10.558369 40 H 5.868483 6.119196 7.467302 8.466240 8.293110 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928626 4.004480 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322215 3.670071 4.771211 5.480185 5.254127 47 H 4.008766 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192077 3.949807 4.272453 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052309 4.158300 0.000000 34 H 4.430691 4.822246 4.808069 0.000000 35 H 2.807474 7.106733 4.793399 3.518987 0.000000 36 H 7.816807 8.631811 8.543845 5.258356 5.204848 37 H 9.100164 8.215308 9.227682 5.649240 6.812172 38 H 10.996794 8.904198 10.812684 7.019748 8.936636 39 H 9.407925 7.081311 9.301228 4.984559 8.066292 40 H 7.091810 6.215361 7.405771 2.731362 5.606517 41 H 3.368342 5.172694 3.973057 3.164632 4.516600 42 H 3.389504 7.965428 4.643307 6.927122 6.047156 43 H 2.133472 8.032126 4.069586 6.551269 4.550153 44 H 2.775167 5.156290 2.734514 3.611921 2.594811 45 H 4.087953 4.572744 3.812816 2.518249 3.038811 46 H 4.258877 7.272835 6.122208 2.676361 3.059560 47 H 4.440082 8.507066 6.783140 3.933824 2.523645 48 H 3.086977 7.800569 5.644991 3.769883 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313649 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299325 4.955672 4.297980 0.000000 40 H 4.754565 4.294940 4.956054 2.478380 0.000000 41 H 8.218185 8.812478 10.093431 7.335976 5.439509 42 H 11.075723 12.220291 13.896816 11.572411 9.489752 43 H 9.680611 11.114255 13.085590 11.515874 9.207528 44 H 6.009809 7.058629 8.999932 8.226022 6.039512 45 H 4.786936 5.462698 7.270651 6.585758 4.512126 46 H 5.816208 6.879734 8.452521 6.364813 4.026416 47 H 5.399162 6.987045 8.883124 7.543798 5.152009 48 H 6.713370 8.115237 9.923414 8.071526 5.684143 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925580 4.483950 0.000000 45 H 4.548286 7.165858 6.054862 1.776249 0.000000 46 H 3.505813 6.443054 6.090451 4.754890 4.373842 47 H 4.904111 6.914501 6.016788 4.936837 4.823156 48 H 3.546362 5.176250 4.590452 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085087749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710933935 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000002 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000861 -0.000000483 2 9 -0.000000066 -0.000000344 -0.000000264 3 9 0.000000768 0.000000843 0.000000423 4 8 0.000000233 0.000000247 0.000000083 5 7 -0.000000546 0.000000136 0.000000383 6 7 -0.000000546 0.000000350 0.000000367 7 7 -0.000000604 0.000000568 0.000000663 8 7 0.000000277 -0.000000400 -0.000000014 9 7 -0.000000235 0.000000308 0.000000294 10 6 -0.000000813 0.000000641 0.000000810 11 6 -0.000000591 0.000000388 0.000000540 12 6 -0.000000279 -0.000000072 0.000000007 13 6 0.000000120 -0.000000026 -0.000000010 14 6 0.000000332 -0.000000322 -0.000000462 15 6 0.000000685 -0.000000217 -0.000000407 16 6 0.000000093 -0.000000406 -0.000000389 17 6 -0.000000055 -0.000000780 -0.000000519 18 6 -0.000000260 -0.000000346 -0.000000416 19 6 -0.000000165 0.000000179 0.000000234 20 6 -0.000000127 -0.000000281 -0.000000163 21 6 -0.000000324 -0.000000417 -0.000000260 22 6 -0.000000340 -0.000000300 -0.000000140 23 6 -0.000000227 0.000000046 0.000000043 24 6 0.000000045 0.000000185 0.000000164 25 6 0.000000061 0.000000022 0.000000014 26 6 0.000000180 0.000000171 0.000000057 27 6 0.000000464 0.000000423 0.000000204 28 6 0.000000540 0.000000576 0.000000213 29 6 0.000000445 0.000000389 0.000000167 30 6 0.000000311 0.000000054 -0.000000033 31 6 0.000000139 -0.000000003 -0.000000145 32 1 -0.000000835 0.000000776 0.000000852 33 1 -0.000000563 0.000000317 0.000000354 34 1 0.000000117 0.000000127 0.000000112 35 1 0.000000065 -0.000000422 -0.000000433 36 1 -0.000000232 -0.000000910 -0.000000760 37 1 -0.000000474 -0.000000676 -0.000000383 38 1 -0.000000542 -0.000000404 -0.000000149 39 1 0.000000226 0.000000419 0.000000260 40 1 0.000000272 0.000000152 0.000000033 41 1 0.000000523 0.000000556 0.000000323 42 1 0.000000587 0.000000473 0.000000195 43 1 0.000000218 -0.000000086 -0.000000127 44 1 -0.000000498 -0.000000212 -0.000000077 45 1 -0.000000504 -0.000000227 0.000000066 46 1 0.000000813 -0.000000054 -0.000000265 47 1 0.000000763 -0.000000444 -0.000000582 48 1 0.000000796 -0.000000136 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000910 RMS 0.000000409 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 0.000000033 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 24 25 26 28 DE= 6.82D-12 DEPred=-1.70D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00221 0.00318 0.00412 0.00483 0.00757 Eigenvalues --- 0.00827 0.01074 0.01134 0.01586 0.01631 Eigenvalues --- 0.01812 0.01964 0.02043 0.02073 0.02098 Eigenvalues --- 0.02138 0.02141 0.02159 0.02184 0.02197 Eigenvalues --- 0.02205 0.02214 0.02220 0.02236 0.02245 Eigenvalues --- 0.02260 0.02267 0.02284 0.02322 0.02373 Eigenvalues --- 0.02488 0.02536 0.02621 0.03403 0.04520 Eigenvalues --- 0.04658 0.04899 0.05216 0.05387 0.05569 Eigenvalues --- 0.05610 0.05652 0.06045 0.06412 0.07133 Eigenvalues --- 0.08020 0.08114 0.08386 0.09976 0.12912 Eigenvalues --- 0.14880 0.15712 0.15836 0.15894 0.15992 Eigenvalues --- 0.15995 0.16000 0.16005 0.16008 0.16018 Eigenvalues --- 0.16034 0.16123 0.16157 0.17181 0.18451 Eigenvalues --- 0.19576 0.20437 0.21315 0.22036 0.22361 Eigenvalues --- 0.22464 0.22922 0.23233 0.23532 0.23855 Eigenvalues --- 0.24021 0.24192 0.24760 0.24938 0.25015 Eigenvalues --- 0.25226 0.25550 0.25705 0.25863 0.26121 Eigenvalues --- 0.26275 0.28979 0.29377 0.30370 0.31341 Eigenvalues --- 0.33370 0.33706 0.34111 0.34252 0.34506 Eigenvalues --- 0.34571 0.34651 0.34901 0.35093 0.35398 Eigenvalues --- 0.35436 0.35456 0.35497 0.35553 0.35716 Eigenvalues --- 0.35811 0.35905 0.36120 0.36641 0.38127 Eigenvalues --- 0.38960 0.40394 0.41633 0.41868 0.42639 Eigenvalues --- 0.44927 0.45052 0.45619 0.46479 0.46658 Eigenvalues --- 0.47111 0.47487 0.47836 0.48016 0.48200 Eigenvalues --- 0.48615 0.49914 0.50972 0.52494 0.53470 Eigenvalues --- 0.54060 0.54624 0.57522 0.58647 0.59475 Eigenvalues --- 0.63794 1.07347 1.26898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.00975971D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21452377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 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0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.663320D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932667 6.655193 2 9 0 -2.048457 10.786317 2.831779 3 9 0 2.369593 9.510070 -0.033300 4 8 0 1.063264 8.401871 4.432474 5 7 0 1.116150 11.122840 5.115052 6 7 0 2.082054 10.826805 6.007284 7 7 0 2.796582 12.409275 4.554804 8 7 0 -0.504006 7.371624 6.474171 9 7 0 3.790328 4.335380 11.992558 10 6 0 3.063898 11.625437 5.630487 11 6 0 1.562583 12.059156 4.254261 12 6 0 -0.124551 10.393506 5.118205 13 6 0 -0.076254 9.167879 4.167953 14 6 0 -1.366541 8.305733 4.350765 15 6 0 -1.345537 7.084249 3.427065 16 6 0 -1.491305 7.859256 5.778578 17 6 0 -2.204447 7.262035 8.025262 18 6 0 -0.879866 7.033829 7.754590 19 6 0 3.001850 4.797981 11.275756 20 6 0 0.115779 6.469313 8.673838 21 6 0 -0.119551 6.404988 10.053566 22 6 0 0.820891 5.856439 10.908803 23 6 0 2.028326 5.364736 10.395353 24 6 0 2.278093 5.434402 9.019398 25 6 0 1.328982 5.981797 8.171415 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163766 9.344271 1.971470 28 6 0 1.277961 9.821959 0.674981 29 6 0 0.301315 10.612545 0.089008 30 6 0 -0.827806 10.929819 0.836436 31 6 0 -0.939404 10.449642 2.130136 32 1 0 4.007932 11.647193 6.157362 33 1 0 0.960215 12.445489 3.443396 34 1 0 0.944310 8.018630 5.319623 35 1 0 -2.230676 8.930533 4.106707 36 1 0 -2.751806 7.052576 8.932900 37 1 0 -1.038857 6.806192 10.468501 38 1 0 0.634331 5.812784 11.976575 39 1 0 3.215008 5.056816 8.623777 40 1 0 1.516953 6.032182 7.104686 41 1 0 1.949477 8.739804 2.406816 42 1 0 0.429799 10.968731 -0.926753 43 1 0 -1.624431 11.544367 0.431896 44 1 0 -0.941880 11.060912 4.837144 45 1 0 -0.279917 10.058416 6.145529 46 1 0 -0.449778 6.490512 3.621307 47 1 0 -2.227573 6.459929 3.592030 48 1 0 -1.333182 7.398115 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646094 4.234456 4.783068 0.000000 5 N 5.422756 3.916800 5.538742 2.805777 0.000000 6 N 5.875144 5.210239 6.189113 3.065659 1.347844 7 N 7.611265 5.392329 5.444117 4.367911 2.189211 8 N 2.554530 5.226133 7.428169 2.772412 4.306243 9 N 9.348536 12.634313 13.168795 9.007113 10.026013 10 C 7.164580 5.888384 6.085665 3.978587 2.076536 11 C 6.596560 4.084506 5.052948 3.695513 1.347943 12 C 4.077556 3.013877 5.791305 2.418210 1.439193 13 C 4.024872 2.879980 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884654 2.433079 3.831969 15 C 3.720686 3.814940 5.626804 2.923918 5.021894 16 C 1.737434 4.190671 7.170052 2.938069 4.229666 17 C 1.715597 6.278308 9.534984 4.988515 5.865280 18 C 2.543125 6.299272 8.794428 4.084574 5.260347 19 C 8.189818 11.518095 12.267774 7.973496 9.028509 20 C 3.982411 7.579584 9.494216 4.756225 5.943149 21 C 4.703171 8.664348 10.843534 6.081387 6.940750 22 C 6.076481 9.888132 11.639463 6.962816 7.835159 23 C 6.764796 10.159790 11.227513 6.761025 7.865711 24 C 6.291200 9.254655 9.928281 5.596566 6.996596 25 C 4.975422 7.937394 8.991603 4.461731 5.984729 26 C 5.246043 2.374825 3.619987 2.348882 3.001181 27 C 6.417179 3.624639 2.345338 2.637188 3.612157 28 C 7.585795 4.080052 1.338132 4.022623 4.629546 29 C 7.818346 3.615856 2.346953 4.932884 5.117174 30 C 6.893050 2.343497 3.604925 4.785202 4.703485 31 C 5.569070 1.354863 4.063583 3.674889 3.686220 32 H 7.937931 6.962791 6.750981 4.709397 3.118294 33 H 6.803095 3.489848 4.763449 4.164101 2.137322 34 H 4.155316 4.775575 5.736689 0.973682 3.115685 35 H 2.840151 2.258888 6.215946 3.351961 4.126041 36 H 2.453375 7.187433 10.614177 6.052206 6.790000 37 H 4.428949 8.670652 11.367335 6.587771 7.206728 38 H 6.778183 10.749915 12.685352 7.987541 8.689612 39 H 7.116374 9.699406 9.771958 5.778097 7.315258 40 H 4.911491 7.319267 7.985833 3.600274 5.480336 41 H 6.564638 4.511350 2.593063 2.236708 3.702409 42 H 8.854138 4.505729 2.586262 5.975898 6.082617 43 H 7.323758 2.552230 4.506329 5.753574 5.442464 44 H 4.157440 2.306817 6.090335 3.354826 2.077632 45 H 3.481502 3.826030 6.745258 2.735477 2.035653 46 H 4.211280 4.651135 5.515680 2.569159 5.112911 47 H 3.483185 4.396327 6.601538 3.912428 5.936566 48 H 4.615700 3.492194 4.898575 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340963 6.321058 0.000000 9 N 8.993348 11.022500 7.623168 0.000000 10 C 1.320533 1.357555 5.615752 9.703019 0.000000 11 C 2.204910 1.317445 5.583166 11.157992 2.082320 12 C 2.418122 3.593573 3.333826 9.964130 3.456342 13 C 3.285340 4.348504 2.954343 9.976369 4.247252 14 C 4.581776 5.849127 2.474950 10.037629 5.682158 15 C 5.693209 6.839945 3.174210 10.358622 6.702282 16 C 4.650543 6.370736 1.302456 8.884081 5.912354 17 C 5.929073 7.971729 2.304212 7.761577 7.247737 18 C 5.119835 7.256054 1.376535 6.859498 6.414667 19 C 8.059128 10.156039 6.478417 1.161681 8.859292 20 C 5.473983 7.709495 2.456998 5.391649 6.673756 21 C 6.385290 8.648219 3.727501 4.830126 7.546593 22 C 7.093656 9.338968 4.870021 3.507949 8.134681 23 C 7.006585 9.183015 5.080943 2.591387 7.935536 24 C 6.179747 8.297607 4.239232 3.512034 7.101487 25 C 5.359541 7.519721 2.858690 4.834257 6.427824 26 C 4.036587 4.305300 4.417427 11.320629 4.632350 27 C 4.396470 4.328274 5.191060 11.506955 4.711967 28 C 5.485411 4.904430 6.542946 12.825836 5.567688 29 C 6.184086 5.421985 7.205720 13.902176 6.274218 30 C 5.934270 5.399188 6.674552 13.757646 6.213869 31 C 4.929882 4.865877 5.341760 12.530839 5.446226 32 H 2.098706 2.148565 6.224021 9.357322 1.081327 33 H 3.232983 2.146807 6.088812 12.119058 3.143459 34 H 3.106957 4.826347 1.961943 8.135982 4.195038 35 H 5.080125 6.129907 3.319106 10.934101 6.133264 36 H 6.794869 8.868290 3.346603 7.716488 8.101815 37 H 6.768151 9.004274 4.069454 5.634598 7.966436 38 H 7.928981 10.162269 5.831145 3.484723 8.942179 39 H 6.436023 8.413696 4.879571 3.492871 7.220069 40 H 4.950963 6.986177 2.505181 5.651430 5.987554 41 H 4.163714 4.335488 4.943163 10.708600 4.467758 42 H 7.129583 6.142010 8.281596 14.906478 7.096981 43 H 6.733340 6.106700 7.428069 14.660764 7.000882 44 H 3.250878 3.984206 4.059856 10.900757 4.122419 45 H 2.487657 4.185904 2.716077 9.138260 3.728529 46 H 5.559361 6.814839 2.986324 9.628133 6.538362 47 H 6.593629 7.846260 3.479742 10.549773 7.670558 48 H 6.047747 6.848024 4.177146 11.314923 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911769 2.549806 1.531563 0.000000 16 C 5.411926 2.954071 2.511768 1.501186 2.480221 17 C 7.171007 4.752164 4.800029 3.910668 4.681106 18 C 6.593312 4.336871 4.250167 3.666145 4.352799 19 C 10.202820 8.888178 8.893345 8.907450 9.258981 20 C 7.271331 5.300904 5.255677 4.925310 5.481078 21 C 8.272311 6.345557 6.501990 6.139199 6.773105 22 C 9.127252 7.416863 7.563700 7.334287 7.885260 23 C 9.096438 7.600769 7.594318 7.530713 7.930745 24 C 8.191816 6.751645 6.558835 6.582100 6.864901 25 C 7.234152 5.558599 5.305989 5.221484 5.556735 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569425 3.558453 2.528498 3.625198 3.677371 28 C 4.230521 4.694245 3.802969 4.775324 4.685271 29 C 4.586155 5.051946 4.343663 5.125007 5.128705 30 C 4.320983 4.372155 3.842951 4.418888 4.665599 31 C 3.655459 3.097691 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175453 6.581346 7.545502 33 H 1.081481 2.862226 3.513114 4.834738 5.836065 34 H 4.224110 2.612100 1.920590 2.522132 3.114200 35 H 4.919234 2.756661 2.168322 1.093923 2.157348 36 H 8.097498 5.711058 5.859847 4.948265 5.682677 37 H 8.542710 6.506185 6.797137 6.307353 7.053594 38 H 9.975618 8.282280 8.528550 8.268692 8.867391 39 H 8.417597 7.205688 6.898377 7.057243 7.205197 40 H 6.667190 5.065746 4.582063 4.589951 4.777613 41 H 3.818486 3.793144 2.718168 3.868246 3.826080 42 H 5.414345 6.097515 5.427263 6.178235 6.098914 43 H 5.003253 5.053277 4.690700 5.090461 5.379728 44 H 2.758365 1.091995 2.186480 2.829826 4.238527 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954832 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719335 3.032382 2.501762 3.717440 1.401130 22 C 5.973000 4.409442 3.771986 2.451850 2.422367 23 C 6.318627 5.208977 4.268147 1.429709 2.800275 24 C 5.530930 4.941833 3.759070 2.453570 2.421994 25 C 4.147836 3.761050 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739580 10.265882 6.742933 27 C 4.873268 7.233876 6.554315 10.517463 7.367863 28 C 6.129253 8.526840 7.908903 11.857005 8.750578 29 C 6.570030 8.971560 8.541870 12.893617 9.534155 30 C 5.856053 8.187002 7.939918 12.698232 9.067047 31 C 4.508418 6.820095 6.580715 11.450638 7.731525 32 H 6.688314 7.830218 6.908316 8.609405 6.949241 33 H 5.700575 7.607679 7.159493 11.135461 7.986568 34 H 2.483599 4.219905 3.197892 7.076833 3.786504 35 H 2.118834 4.259067 4.327727 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608837 2.937747 37 H 4.827943 2.745143 2.728078 4.583872 2.160437 38 H 6.864514 5.076600 4.648538 2.669479 3.407051 39 H 6.172374 5.881471 4.629477 2.673093 3.406299 40 H 3.761167 4.026018 2.677763 4.596303 2.148630 41 H 4.897256 7.141836 6.286033 9.762353 6.913258 42 H 7.636814 10.040788 9.621038 13.913835 10.607296 43 H 6.494981 8.736932 8.632564 13.583280 9.834333 44 H 3.382125 5.117581 4.973201 9.809843 6.076318 45 H 2.537404 3.880330 3.478095 8.047447 4.408014 46 H 2.758995 4.803013 4.190966 8.565570 5.084130 47 H 2.698370 4.505270 4.412775 9.441853 5.596085 48 H 3.433132 5.713490 5.405729 10.231496 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012618 9.050681 9.006039 7.897760 6.689891 27 C 8.695203 9.599919 9.356600 8.136466 7.054987 28 C 10.079017 10.984779 10.719865 9.480517 8.422943 29 C 10.824651 11.830404 11.693708 10.510598 9.371512 30 C 10.292289 11.397805 11.423683 10.334751 9.106952 31 C 8.933764 10.062860 10.147783 9.108614 7.848839 32 H 7.726399 8.140409 7.832539 7.055662 6.582545 33 H 9.019307 9.958277 9.980361 9.054498 8.016824 34 H 5.113302 5.994100 5.829346 4.705905 3.525533 35 H 6.797085 8.064157 8.390535 7.529041 6.155328 36 H 2.933263 4.254304 5.276101 5.284492 4.287104 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258633 9.048275 8.672601 7.399993 6.420453 42 H 11.903652 12.898405 12.733818 11.531301 10.414158 43 H 11.011558 12.169540 12.280103 11.238618 9.978226 44 H 7.040235 8.188952 8.494835 7.714731 6.486261 45 H 5.352197 6.446485 6.739408 6.015318 4.828209 46 H 6.441298 7.424571 7.300416 6.139710 4.911849 47 H 6.796928 7.949371 8.099218 7.128047 5.817943 48 H 7.831936 8.930470 8.926170 7.808712 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560074 6.390674 7.185709 7.225734 33 H 3.025405 3.438830 3.827269 3.878885 3.505783 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280631 8.309337 9.596965 10.010462 9.180824 37 H 8.314881 9.137446 10.505976 11.136349 10.479767 38 H 10.029701 10.623268 12.008904 12.824307 12.346036 39 H 8.121729 8.175760 9.467951 10.592356 10.558370 40 H 5.868484 6.119197 7.467304 8.466241 8.293111 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928626 4.004481 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322215 3.670071 4.771211 5.480185 5.254127 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192077 3.949807 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822245 4.808072 0.000000 35 H 2.807474 7.106732 4.793399 3.518987 0.000000 36 H 7.816807 8.631812 8.543844 5.258357 5.204848 37 H 9.100163 8.215308 9.227679 5.649239 6.812172 38 H 10.996794 8.904199 10.812683 7.019748 8.936635 39 H 9.407927 7.081314 9.301232 4.984560 8.066292 40 H 7.091812 6.215364 7.405775 2.731363 5.606517 41 H 3.368342 5.172691 3.973063 3.164632 4.516600 42 H 3.389504 7.965426 4.643313 6.927122 6.047156 43 H 2.133472 8.032125 4.069588 6.551269 4.550153 44 H 2.775167 5.156291 2.734511 3.611921 2.594811 45 H 4.087953 4.572745 3.812816 2.518250 3.038811 46 H 4.258877 7.272834 6.122212 2.676361 3.059560 47 H 4.440082 8.507065 6.783142 3.933824 2.523645 48 H 3.086977 7.800567 5.644995 3.769883 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313649 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299324 4.955672 4.297980 0.000000 40 H 4.754564 4.294940 4.956054 2.478380 0.000000 41 H 8.218185 8.812477 10.093431 7.335978 5.439510 42 H 11.075723 12.220290 13.896816 11.572413 9.489753 43 H 9.680611 11.114254 13.085590 11.515876 9.207529 44 H 6.009809 7.058628 8.999931 8.226023 6.039513 45 H 4.786936 5.462696 7.270650 6.585759 4.512127 46 H 5.816208 6.879734 8.452522 6.364813 4.026416 47 H 5.399162 6.987045 8.883124 7.543798 5.152009 48 H 6.713370 8.115237 9.923414 8.071527 5.684144 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505813 6.443054 6.090451 4.754889 4.373841 47 H 4.904111 6.914501 6.016788 4.936837 4.823156 48 H 3.546362 5.176249 4.590452 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084107971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709954193 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 -0.000000835 -0.000000485 2 9 -0.000000072 -0.000000329 -0.000000239 3 9 0.000000744 0.000000852 0.000000442 4 8 0.000000228 0.000000227 0.000000079 5 7 -0.000000523 0.000000111 0.000000392 6 7 -0.000000654 0.000000471 0.000000489 7 7 -0.000000604 0.000000572 0.000000735 8 7 0.000000226 -0.000000390 0.000000099 9 7 -0.000000170 0.000000286 0.000000350 10 6 -0.000000757 0.000000589 0.000000736 11 6 -0.000000602 0.000000322 0.000000414 12 6 -0.000000285 -0.000000032 0.000000022 13 6 0.000000133 0.000000009 0.000000002 14 6 0.000000366 -0.000000309 -0.000000499 15 6 0.000000687 -0.000000234 -0.000000398 16 6 0.000000103 -0.000000429 -0.000000388 17 6 0.000000003 -0.000000797 -0.000000534 18 6 -0.000000243 -0.000000384 -0.000000455 19 6 -0.000000346 0.000000263 0.000000070 20 6 -0.000000133 -0.000000274 -0.000000169 21 6 -0.000000324 -0.000000452 -0.000000281 22 6 -0.000000348 -0.000000299 -0.000000127 23 6 -0.000000141 0.000000016 0.000000113 24 6 0.000000065 0.000000189 0.000000163 25 6 0.000000055 0.000000058 0.000000029 26 6 0.000000155 0.000000123 0.000000082 27 6 0.000000489 0.000000408 0.000000184 28 6 0.000000549 0.000000587 0.000000196 29 6 0.000000462 0.000000382 0.000000166 30 6 0.000000321 0.000000063 -0.000000063 31 6 0.000000141 -0.000000024 -0.000000147 32 1 -0.000000851 0.000000784 0.000000867 33 1 -0.000000543 0.000000291 0.000000332 34 1 0.000000095 0.000000146 0.000000100 35 1 0.000000076 -0.000000419 -0.000000432 36 1 -0.000000233 -0.000000903 -0.000000774 37 1 -0.000000460 -0.000000704 -0.000000378 38 1 -0.000000546 -0.000000413 -0.000000182 39 1 0.000000200 0.000000442 0.000000271 40 1 0.000000279 0.000000151 0.000000068 41 1 0.000000509 0.000000563 0.000000321 42 1 0.000000585 0.000000473 0.000000215 43 1 0.000000218 -0.000000081 -0.000000121 44 1 -0.000000497 -0.000000226 -0.000000061 45 1 -0.000000483 -0.000000212 0.000000044 46 1 0.000000805 -0.000000046 -0.000000266 47 1 0.000000757 -0.000000453 -0.000000586 48 1 0.000000796 -0.000000133 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000903 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000051 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 24 25 26 29 Trust test= 0.00D+00 RLast= 8.57D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00176 0.00288 0.00391 0.00572 0.00702 Eigenvalues --- 0.01001 0.01102 0.01139 0.01602 0.01712 Eigenvalues --- 0.01807 0.01860 0.02045 0.02056 0.02097 Eigenvalues --- 0.02130 0.02141 0.02161 0.02183 0.02201 Eigenvalues --- 0.02205 0.02213 0.02225 0.02235 0.02247 Eigenvalues --- 0.02257 0.02265 0.02287 0.02328 0.02427 Eigenvalues --- 0.02511 0.02603 0.02892 0.03402 0.04499 Eigenvalues --- 0.04599 0.04984 0.05266 0.05506 0.05558 Eigenvalues --- 0.05651 0.05875 0.06369 0.06637 0.07237 Eigenvalues --- 0.07987 0.08106 0.08394 0.09887 0.13216 Eigenvalues --- 0.14519 0.14716 0.15835 0.15884 0.15928 Eigenvalues --- 0.15995 0.16000 0.16005 0.16007 0.16016 Eigenvalues --- 0.16027 0.16137 0.16191 0.17173 0.18394 Eigenvalues --- 0.19629 0.20120 0.20867 0.21630 0.22018 Eigenvalues --- 0.22447 0.22633 0.23149 0.23524 0.23581 Eigenvalues --- 0.23834 0.24264 0.24337 0.24856 0.25012 Eigenvalues --- 0.25204 0.25472 0.25692 0.25899 0.26027 Eigenvalues --- 0.26469 0.27425 0.29174 0.29645 0.30535 Eigenvalues --- 0.32888 0.33243 0.33686 0.33982 0.34498 Eigenvalues --- 0.34570 0.34636 0.34902 0.35037 0.35386 Eigenvalues --- 0.35424 0.35451 0.35516 0.35573 0.35716 Eigenvalues --- 0.35781 0.35919 0.36112 0.36555 0.37561 Eigenvalues --- 0.39178 0.40392 0.41611 0.41967 0.42542 Eigenvalues --- 0.44637 0.45002 0.45597 0.46152 0.46633 Eigenvalues --- 0.47138 0.47320 0.47823 0.47928 0.48247 Eigenvalues --- 0.48366 0.50112 0.50904 0.51813 0.53617 Eigenvalues --- 0.54067 0.55553 0.57871 0.58559 0.62105 Eigenvalues --- 0.65972 1.10610 1.27632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.49698279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75942102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 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0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.592490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932676 6.655196 2 9 0 -2.048461 10.786317 2.831775 3 9 0 2.369589 9.510066 -0.033303 4 8 0 1.063263 8.401874 4.432474 5 7 0 1.116151 11.122838 5.115053 6 7 0 2.082042 10.826809 6.007299 7 7 0 2.796593 12.409265 4.554814 8 7 0 -0.504007 7.371625 6.474171 9 7 0 3.790334 4.335377 11.992552 10 6 0 3.063895 11.625434 5.630507 11 6 0 1.562597 12.059146 4.254260 12 6 0 -0.124554 10.393509 5.118201 13 6 0 -0.076256 9.167882 4.167952 14 6 0 -1.366542 8.305733 4.350764 15 6 0 -1.345535 7.084247 3.427068 16 6 0 -1.491306 7.859258 5.778579 17 6 0 -2.204446 7.262042 8.025265 18 6 0 -0.879865 7.033834 7.754590 19 6 0 3.001855 4.797979 11.275753 20 6 0 0.115779 6.469315 8.673837 21 6 0 -0.119553 6.404982 10.053564 22 6 0 0.820889 5.856431 10.908800 23 6 0 2.028329 5.364736 10.395350 24 6 0 2.278097 5.434411 9.019394 25 6 0 1.328985 5.981807 8.171413 26 6 0 0.036604 9.654009 2.730891 27 6 0 1.163762 9.344270 1.971468 28 6 0 1.277958 9.821957 0.674978 29 6 0 0.301311 10.612543 0.089005 30 6 0 -0.827809 10.929817 0.836432 31 6 0 -0.939407 10.449642 2.130132 32 1 0 4.007922 11.647192 6.157393 33 1 0 0.960241 12.445472 3.443383 34 1 0 0.944309 8.018631 5.319622 35 1 0 -2.230679 8.930530 4.106705 36 1 0 -2.751804 7.052587 8.932903 37 1 0 -1.038861 6.806180 10.468501 38 1 0 0.634328 5.812770 11.976573 39 1 0 3.215015 5.056832 8.623773 40 1 0 1.516958 6.032200 7.104685 41 1 0 1.949473 8.739803 2.406814 42 1 0 0.429795 10.968727 -0.926757 43 1 0 -1.624434 11.544365 0.431891 44 1 0 -0.941879 11.060917 4.837137 45 1 0 -0.279925 10.058420 6.145525 46 1 0 -0.449779 6.490510 3.621315 47 1 0 -2.227574 6.459930 3.592031 48 1 0 -1.333175 7.398112 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646093 4.234458 4.783069 0.000000 5 N 5.422749 3.916807 5.538746 2.805772 0.000000 6 N 5.875129 5.210245 6.189133 3.065664 1.347844 7 N 7.611259 5.392344 5.444126 4.367904 2.189212 8 N 2.554530 5.226137 7.428169 2.772413 4.306241 9 N 9.348538 12.634318 13.168793 9.007114 10.026010 10 C 7.164567 5.888396 6.085687 3.978586 2.076536 11 C 6.596558 4.084520 5.052943 3.695501 1.347943 12 C 4.077552 3.013879 5.791305 2.418209 1.439194 13 C 4.024870 2.879982 4.873376 1.398300 2.478041 14 C 2.843208 2.987580 5.884653 2.433079 3.831968 15 C 3.720689 3.814944 5.626803 2.923917 5.021893 16 C 1.737434 4.190674 7.170052 2.938069 4.229663 17 C 1.715597 6.278310 9.534984 4.988514 5.865274 18 C 2.543125 6.299274 8.794428 4.084573 5.260342 19 C 8.189820 11.518100 12.267773 7.973497 9.028507 20 C 3.982410 7.579586 9.494215 4.756224 5.943144 21 C 4.703170 8.664354 10.843536 6.081388 6.940751 22 C 6.076481 9.888138 11.639465 6.962817 7.835160 23 C 6.764797 10.159794 11.227512 6.761024 7.865707 24 C 6.291199 9.254655 9.928276 5.596561 6.996585 25 C 4.975421 7.937392 8.991598 4.461726 5.984717 26 C 5.246041 2.374826 3.619987 2.348883 3.001184 27 C 6.417178 3.624639 2.345338 2.637189 3.612160 28 C 7.585794 4.080052 1.338132 4.022624 4.629551 29 C 7.818346 3.615856 2.346953 4.932885 5.117179 30 C 6.893050 2.343497 3.604925 4.785203 4.703491 31 C 5.569070 1.354863 4.063583 3.674890 3.686226 32 H 7.937914 6.962802 6.751011 4.709400 3.118294 33 H 6.803100 3.489864 4.763425 4.164084 2.137323 34 H 4.155314 4.775578 5.736690 0.973682 3.115683 35 H 2.840150 2.258892 6.215947 3.351963 4.126045 36 H 2.453374 7.187433 10.614176 6.052204 6.789993 37 H 4.428949 8.670661 11.367340 6.587775 7.206734 38 H 6.778183 10.749924 12.685356 7.987544 8.689617 39 H 7.116374 9.699403 9.771950 5.778091 7.315243 40 H 4.911490 7.319262 7.985825 3.600264 5.480317 41 H 6.564637 4.511351 2.593063 2.236708 3.702410 42 H 8.854138 4.505728 2.586262 5.975899 6.082623 43 H 7.323759 2.552230 4.506328 5.753575 5.442471 44 H 4.157441 2.306818 6.090332 3.354825 2.077633 45 H 3.481492 3.826029 6.745260 2.735478 2.035654 46 H 4.211279 4.651142 5.515686 2.569161 5.112911 47 H 3.483191 4.396327 6.601536 3.912429 5.936565 48 H 4.615704 3.492199 4.898569 3.310912 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340958 6.321053 0.000000 9 N 8.993342 11.022483 7.623169 0.000000 10 C 1.320534 1.357555 5.615745 9.703003 0.000000 11 C 2.204909 1.317445 5.583163 11.157983 2.082320 12 C 2.418121 3.593574 3.333830 9.964136 3.456342 13 C 3.285345 4.348504 2.954345 9.976372 4.247255 14 C 4.581775 5.849128 2.474951 10.037631 5.682159 15 C 5.693211 6.839945 3.174207 10.358618 6.702283 16 C 4.650536 6.370733 1.302457 8.884082 5.912348 17 C 5.929058 7.971720 2.304212 7.761580 7.247721 18 C 5.119823 7.256044 1.376534 6.859501 6.414653 19 C 8.059122 10.156024 6.478418 1.161681 8.859277 20 C 5.473972 7.709482 2.456996 5.391653 6.673740 21 C 6.385283 8.648212 3.727501 4.830130 7.546582 22 C 7.093650 9.338960 4.870020 3.507952 8.134670 23 C 7.006577 9.182999 5.080942 2.591389 7.935519 24 C 6.179734 8.297584 4.239229 3.512037 7.101465 25 C 5.359527 7.519700 2.858686 4.834260 6.427803 26 C 4.036598 4.305307 4.417429 11.320631 4.632362 27 C 4.396487 4.328280 5.191061 11.506955 4.711983 28 C 5.485429 4.904442 6.542947 12.825836 5.567708 29 C 6.184102 5.422001 7.205722 13.902177 6.274238 30 C 5.934283 5.399205 6.674555 13.757649 6.213887 31 C 4.929892 4.865891 5.341763 12.530843 5.446240 32 H 2.098706 2.148565 6.224012 9.357300 1.081327 33 H 3.232982 2.146807 6.088811 12.119050 3.143459 34 H 3.106960 4.826339 1.961943 8.135983 4.195035 35 H 5.080128 6.129916 3.319108 10.934103 6.133269 36 H 6.794850 8.868279 3.346602 7.716493 8.101797 37 H 6.768147 9.004274 4.069456 5.634601 7.966430 38 H 7.928978 10.162266 5.831146 3.484726 8.942171 39 H 6.436008 8.413666 4.879567 3.492873 7.220043 40 H 4.950944 6.986148 2.505175 5.651433 5.987527 41 H 4.163732 4.335490 4.943163 10.708600 4.467773 42 H 7.129600 6.142027 8.281598 14.906478 7.097003 43 H 6.733352 6.106720 7.428072 14.660767 7.000900 44 H 3.250875 3.984209 4.059863 10.900766 4.122419 45 H 2.487653 4.185905 2.716080 9.138269 3.728526 46 H 5.559364 6.814838 2.986317 9.628124 6.538364 47 H 6.593629 7.846260 3.479742 10.549773 7.670558 48 H 6.047749 6.848024 4.177143 11.314916 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324560 1.551601 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171004 4.752162 4.800029 3.910668 4.681106 18 C 6.593307 4.336872 4.250167 3.666144 4.352797 19 C 10.202812 8.888184 8.893348 8.907452 9.258978 20 C 7.271324 5.300905 5.255677 4.925309 5.481074 21 C 8.272311 6.345563 6.501994 6.139199 6.773100 22 C 9.127251 7.416870 7.563703 7.334287 7.885255 23 C 9.096429 7.600773 7.594319 7.530712 7.930739 24 C 8.191798 6.751643 6.558832 6.582097 6.864895 25 C 7.234136 5.558596 5.305985 5.221481 5.556730 26 C 3.230169 2.504412 1.521249 2.531927 2.999774 27 C 3.569420 3.558454 2.528498 3.625197 3.677370 28 C 4.230519 4.694246 3.802969 4.775324 4.685271 29 C 4.586159 5.051946 4.343664 5.125007 5.128707 30 C 4.320992 4.372155 3.842951 4.418889 4.665602 31 C 3.655467 3.097692 2.557469 3.116087 3.629444 32 H 3.125897 4.441733 5.175457 6.581346 7.545504 33 H 1.081481 2.862228 3.513107 4.834738 5.836060 34 H 4.224102 2.612103 1.920592 2.522132 3.114197 35 H 4.919243 2.756664 2.168323 1.093923 2.157347 36 H 8.097494 5.711056 5.859846 4.948265 5.682677 37 H 8.542718 6.506196 6.797143 6.307356 7.053591 38 H 9.975621 8.282290 8.528556 8.268694 8.867387 39 H 8.417573 7.205683 6.898372 7.057240 7.205191 40 H 6.667164 5.065737 4.582055 4.589946 4.777608 41 H 3.818477 3.793145 2.718168 3.868244 3.826076 42 H 5.414350 6.097516 5.427263 6.178235 6.098915 43 H 5.003266 5.053277 4.690701 5.090462 5.379732 44 H 2.758371 1.091995 2.186480 2.829829 4.238530 45 H 3.312805 1.091705 2.178379 2.733828 4.167882 46 H 5.954829 4.192832 2.758016 2.160461 1.092079 47 H 6.793759 4.714332 3.506117 2.173486 1.093150 48 H 5.798509 4.234339 2.812092 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227062 1.371079 0.000000 19 C 7.731677 6.613837 5.697840 0.000000 20 C 3.591265 2.536238 1.467993 4.229984 0.000000 21 C 4.719335 3.032380 2.501761 3.717444 1.401130 22 C 5.973000 4.409441 3.771987 2.451853 2.422368 23 C 6.318626 5.208978 4.268148 1.429712 2.800276 24 C 5.530928 4.941834 3.759070 2.453573 2.421994 25 C 4.147833 3.761049 2.481838 3.719793 1.400701 26 C 3.852796 6.226893 5.739580 10.265885 6.742933 27 C 4.873268 7.233875 6.554314 10.517464 7.367862 28 C 6.129253 8.526840 7.908902 11.857006 8.750578 29 C 6.570031 8.971560 8.541870 12.893619 9.534155 30 C 5.856055 8.187003 7.939919 12.698235 9.067048 31 C 4.508419 6.820095 6.580716 11.450642 7.731526 32 H 6.688306 7.830197 6.908297 8.609384 6.949221 33 H 5.700577 7.607682 7.159492 11.135454 7.986565 34 H 2.483598 4.219904 3.197891 7.076834 3.786503 35 H 2.118834 4.259066 4.327727 9.790435 5.694044 36 H 3.491323 1.080408 2.211996 6.608842 2.937746 37 H 4.827944 2.745141 2.728079 4.583875 2.160437 38 H 6.864515 5.076600 4.648539 2.669481 3.407053 39 H 6.172372 5.881472 4.629477 2.673095 3.406300 40 H 3.761163 4.026018 2.677762 4.596306 2.148630 41 H 4.897255 7.141834 6.286032 9.762353 6.913257 42 H 7.636815 10.040788 9.621038 13.913837 10.607295 43 H 6.494983 8.736934 8.632566 13.583283 9.834335 44 H 3.382130 5.117585 4.973206 9.809852 6.076324 45 H 2.537401 3.880326 3.478094 8.047456 4.408017 46 H 2.758992 4.803009 4.190960 8.565562 5.084121 47 H 2.698370 4.505273 4.412776 9.441853 5.596084 48 H 3.433132 5.713491 5.405726 10.231490 6.524688 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401180 0.000000 24 C 2.785721 2.423099 1.400176 0.000000 25 C 2.412432 2.786964 2.411587 1.385470 0.000000 26 C 8.012621 9.050685 9.006040 7.897757 6.689888 27 C 8.695205 9.599922 9.356599 8.136462 7.054983 28 C 10.079019 10.984781 10.719865 9.480512 8.422939 29 C 10.824654 11.830407 11.693708 10.510594 9.371508 30 C 10.292293 11.397809 11.423684 10.334748 9.106949 31 C 8.933768 10.062864 10.147785 9.108612 7.848836 32 H 7.726381 8.140390 7.832517 7.055635 6.582520 33 H 9.019311 9.958280 9.980354 9.054481 8.016808 34 H 5.113304 5.994101 5.829345 4.705900 3.525527 35 H 6.797086 8.064158 8.390535 7.529039 6.155325 36 H 2.933261 4.254303 5.276103 5.284495 4.287106 37 H 1.085477 2.134141 3.389803 3.870901 3.400426 38 H 2.148724 1.084827 2.155049 3.404414 3.871738 39 H 3.870550 3.404783 2.154417 1.084849 2.148794 40 H 3.393085 3.871266 3.396393 2.145413 1.084335 41 H 8.258634 9.048276 8.672600 7.399988 6.420448 42 H 11.903655 12.898408 12.733818 11.531296 10.414155 43 H 11.011562 12.169544 12.280105 11.238616 9.978223 44 H 7.040246 8.188963 8.494842 7.714732 6.486261 45 H 5.352205 6.446494 6.739415 6.015319 4.828208 46 H 6.441288 7.424560 7.300406 6.139700 4.911840 47 H 6.796925 7.949368 8.099217 7.128046 5.817943 48 H 7.831932 8.930464 8.926163 7.808703 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381249 2.725467 2.394185 1.384443 32 H 5.611154 5.560095 6.390701 7.185735 7.225755 33 H 3.025395 3.438809 3.827250 3.878875 3.505784 34 H 3.193731 3.607716 4.993598 5.873771 5.631554 35 H 2.748974 4.031458 4.988179 5.038061 4.081652 36 H 7.280630 8.309336 9.596964 10.010462 9.180824 37 H 8.314887 9.137452 10.505981 11.136355 10.479775 38 H 10.029707 10.623273 12.008908 12.824313 12.346042 39 H 8.121723 8.175753 9.467943 10.592349 10.558365 40 H 5.868476 6.119189 7.467296 8.466233 8.293104 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928623 4.004477 45 H 3.453037 4.474037 5.692961 6.109528 5.407955 46 H 3.322221 3.670076 4.771217 5.480192 5.254135 47 H 4.008765 4.737806 5.665789 5.992549 5.434386 48 H 2.662391 3.192072 3.949803 4.272453 3.887373 31 32 33 34 35 31 C 0.000000 32 H 6.490686 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430694 4.822243 4.808061 0.000000 35 H 2.807477 7.106737 4.793411 3.518988 0.000000 36 H 7.816807 8.631787 8.543847 5.258355 5.204847 37 H 9.100170 8.215294 9.227692 5.649244 6.812176 38 H 10.996800 8.904183 10.812691 7.019751 8.936639 39 H 9.407922 7.081284 9.301207 4.984553 8.066289 40 H 7.091805 6.215335 7.405749 2.731352 5.606512 41 H 3.368343 5.172713 3.973039 3.164631 4.516600 42 H 3.389504 7.965455 4.643303 6.927123 6.047157 43 H 2.133472 8.032146 4.069597 6.551271 4.550156 44 H 2.775164 5.156290 2.734521 3.611925 2.594819 45 H 4.087952 4.572742 3.812821 2.518254 3.038810 46 H 4.258884 7.272837 6.122205 2.676357 3.059561 47 H 4.440081 8.507066 6.783139 3.933823 2.523641 48 H 3.086980 7.800571 5.644988 3.769877 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313645 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299328 4.955673 4.297982 0.000000 40 H 4.754566 4.294940 4.956054 2.478381 0.000000 41 H 8.218184 8.812481 10.093434 7.335969 5.439501 42 H 11.075722 12.220296 13.896821 11.572406 9.489746 43 H 9.680611 11.114262 13.085597 11.515871 9.207523 44 H 6.009812 7.058644 8.999946 8.226021 6.039507 45 H 4.786930 5.462707 7.270662 6.585758 4.512119 46 H 5.816204 6.879725 8.452512 6.364804 4.026409 47 H 5.399165 6.987043 8.883122 7.543798 5.152011 48 H 6.713371 8.115235 9.923410 8.071517 5.684135 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433278 5.925577 4.483948 0.000000 45 H 4.548288 7.165859 6.054862 1.776250 0.000000 46 H 3.505815 6.443061 6.090459 4.754893 4.373840 47 H 4.904108 6.914499 6.016787 4.936839 4.823153 48 H 3.546353 5.176249 4.590457 4.427824 4.729058 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082291313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708137614 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000951 -0.000000700 2 9 0.000000085 -0.000000391 -0.000000196 3 9 0.000000719 0.000000836 0.000000465 4 8 0.000000146 0.000000318 -0.000000218 5 7 -0.000000586 0.000000421 0.000000266 6 7 -0.000000028 0.000000228 0.000000474 7 7 -0.000000569 0.000000129 0.000000622 8 7 -0.000000511 0.000000446 -0.000001236 9 7 -0.000000197 0.000000302 0.000000358 10 6 -0.000001083 0.000000763 0.000001037 11 6 -0.000001079 0.000000351 0.000000471 12 6 -0.000000388 0.000000250 0.000000073 13 6 0.000000272 -0.000000339 0.000000109 14 6 -0.000000006 -0.000000582 0.000000036 15 6 0.000000561 -0.000000381 -0.000000511 16 6 0.000000670 -0.000000391 -0.000000543 17 6 -0.000000475 -0.000000373 -0.000000832 18 6 -0.000000046 -0.000000964 0.000000137 19 6 -0.000001438 0.000000860 -0.000000946 20 6 0.000000304 -0.000000456 0.000000029 21 6 -0.000000055 -0.000000704 0.000000198 22 6 0.000000433 -0.000000588 -0.000000232 23 6 0.000000090 -0.000000060 0.000000339 24 6 -0.000000026 0.000000070 0.000000862 25 6 0.000000625 -0.000000076 0.000000164 26 6 0.000000253 0.000000133 -0.000000083 27 6 0.000000366 0.000000406 0.000000325 28 6 0.000000594 0.000000597 0.000000248 29 6 0.000000523 0.000000306 0.000000112 30 6 0.000000252 0.000000056 -0.000000040 31 6 0.000000272 -0.000000220 0.000000038 32 1 -0.000000857 0.000000765 0.000000852 33 1 -0.000000561 0.000000337 0.000000482 34 1 -0.000000097 0.000000361 0.000000032 35 1 0.000000441 -0.000000353 -0.000000414 36 1 -0.000000402 -0.000001018 -0.000000298 37 1 -0.000000628 -0.000000611 -0.000000352 38 1 -0.000000570 -0.000000357 -0.000000500 39 1 -0.000000152 0.000000561 0.000000332 40 1 0.000000221 0.000000074 0.000000082 41 1 0.000000440 0.000000670 0.000000269 42 1 0.000000610 0.000000498 0.000000185 43 1 0.000000176 -0.000000033 -0.000000107 44 1 -0.000000371 -0.000000344 0.000000028 45 1 -0.000000350 0.000000022 -0.000000178 46 1 0.000000702 0.000000053 -0.000000313 47 1 0.000000939 -0.000000422 -0.000000669 48 1 0.000000790 -0.000000201 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001438 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001780 RMS 0.000000204 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 DE= 7.55D-11 DEPred=-5.59D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00209 0.00251 0.00357 0.00492 0.00636 Eigenvalues --- 0.00801 0.01023 0.01095 0.01514 0.01619 Eigenvalues --- 0.01809 0.01897 0.01980 0.02064 0.02086 Eigenvalues --- 0.02141 0.02147 0.02167 0.02182 0.02199 Eigenvalues --- 0.02202 0.02213 0.02221 0.02235 0.02247 Eigenvalues --- 0.02255 0.02269 0.02279 0.02318 0.02386 Eigenvalues --- 0.02504 0.02533 0.02613 0.03473 0.04523 Eigenvalues --- 0.04819 0.05097 0.05253 0.05488 0.05574 Eigenvalues --- 0.05656 0.06085 0.06197 0.06419 0.07164 Eigenvalues --- 0.08035 0.08128 0.08401 0.09930 0.13023 Eigenvalues --- 0.14875 0.15501 0.15735 0.15840 0.15945 Eigenvalues --- 0.15994 0.16001 0.16005 0.16008 0.16009 Eigenvalues --- 0.16026 0.16101 0.16175 0.17098 0.18074 Eigenvalues --- 0.19719 0.20459 0.21191 0.21956 0.22087 Eigenvalues --- 0.22407 0.22846 0.23325 0.23546 0.23739 Eigenvalues --- 0.23826 0.24255 0.24716 0.24871 0.25012 Eigenvalues --- 0.25196 0.25503 0.25655 0.25890 0.26216 Eigenvalues --- 0.26488 0.28896 0.29219 0.30199 0.31638 Eigenvalues --- 0.32795 0.33532 0.33940 0.34491 0.34504 Eigenvalues --- 0.34532 0.34857 0.34923 0.35196 0.35358 Eigenvalues --- 0.35410 0.35448 0.35491 0.35561 0.35785 Eigenvalues --- 0.35894 0.35956 0.36102 0.36697 0.37590 Eigenvalues --- 0.38769 0.39579 0.41489 0.42108 0.42554 Eigenvalues --- 0.44536 0.45035 0.45594 0.46063 0.46663 Eigenvalues --- 0.47062 0.47259 0.47789 0.48078 0.48514 Eigenvalues --- 0.48782 0.49207 0.50961 0.51806 0.52971 Eigenvalues --- 0.54007 0.54211 0.57268 0.58378 0.58766 Eigenvalues --- 0.63498 0.79480 1.26928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.82443275D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08560980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00001 -0.00001 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88711 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90900 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 -0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 -0.00000 0.00000 -0.00000 -0.00000 1.17170 D6 -0.94569 -0.00000 0.00000 -0.00000 -0.00000 -0.94569 D7 -3.04304 -0.00000 0.00000 -0.00001 -0.00001 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 0.00000 0.00000 -0.00001 -0.00001 3.06965 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D12 -3.06207 0.00000 0.00000 0.00001 0.00001 -3.06206 D13 0.08158 0.00000 0.00000 0.00001 0.00001 0.08159 D14 -1.59787 0.00000 0.00000 0.00000 0.00000 -1.59787 D15 2.54296 0.00000 0.00000 0.00000 0.00000 2.54296 D16 0.49278 0.00000 0.00000 0.00000 0.00000 0.49278 D17 1.44373 0.00000 0.00000 -0.00001 -0.00001 1.44373 D18 -0.69862 -0.00000 0.00000 -0.00001 -0.00001 -0.69863 D19 -2.74880 0.00000 0.00000 -0.00000 -0.00000 -2.74881 D20 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12964 D22 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00853 -0.00000 0.00000 -0.00000 -0.00000 0.00853 D25 -3.13521 -0.00000 0.00000 -0.00001 -0.00001 -3.13522 D26 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 0.00000 0.00000 0.00001 0.00001 -3.13765 D28 0.01338 -0.00000 0.00000 -0.00000 -0.00000 0.01338 D29 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88566 -0.00000 0.00000 -0.00000 -0.00000 0.88566 D31 3.00944 0.00000 0.00000 -0.00000 -0.00000 3.00944 D32 -1.15990 0.00000 0.00000 -0.00000 -0.00000 -1.15990 D33 3.01983 -0.00000 0.00000 -0.00000 -0.00000 3.01983 D34 -1.13957 0.00000 0.00000 -0.00000 -0.00000 -1.13958 D35 0.97426 0.00000 0.00000 -0.00000 -0.00000 0.97426 D36 -1.16880 0.00000 0.00000 -0.00000 -0.00000 -1.16880 D37 0.95498 0.00000 0.00000 -0.00000 -0.00000 0.95498 D38 3.06882 0.00000 0.00000 -0.00000 -0.00000 3.06882 D39 -1.01890 0.00000 0.00000 -0.00001 -0.00001 -1.01890 D40 1.10532 0.00000 0.00000 -0.00000 -0.00000 1.10531 D41 -3.11269 0.00000 0.00000 -0.00001 -0.00001 -3.11270 D42 -3.13865 -0.00000 0.00000 -0.00001 -0.00001 -3.13866 D43 -1.01444 0.00000 0.00000 -0.00001 -0.00001 -1.01445 D44 1.05074 -0.00000 0.00000 -0.00001 -0.00001 1.05073 D45 1.04333 -0.00000 0.00000 -0.00001 -0.00001 1.04332 D46 -3.11564 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00929 D84 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00996 0.00000 0.00000 -0.00000 -0.00000 0.00996 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.257240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932656 6.655193 2 9 0 -2.048458 10.786320 2.831776 3 9 0 2.369590 9.510061 -0.033300 4 8 0 1.063259 8.401872 4.432475 5 7 0 1.116153 11.122835 5.115056 6 7 0 2.082045 10.826801 6.007301 7 7 0 2.796604 12.409246 4.554808 8 7 0 -0.504009 7.371632 6.474172 9 7 0 3.790341 4.335399 11.992553 10 6 0 3.063902 11.625419 5.630504 11 6 0 1.562605 12.059136 4.254258 12 6 0 -0.124553 10.393510 5.118202 13 6 0 -0.076258 9.167882 4.167953 14 6 0 -1.366548 8.305739 4.350767 15 6 0 -1.345550 7.084256 3.427064 16 6 0 -1.491309 7.859259 5.778579 17 6 0 -2.204451 7.262025 8.025260 18 6 0 -0.879868 7.033829 7.754590 19 6 0 3.001859 4.797996 11.275752 20 6 0 0.115780 6.469315 8.673837 21 6 0 -0.119558 6.404969 10.053563 22 6 0 0.820887 5.856424 10.908799 23 6 0 2.028333 5.364747 10.395350 24 6 0 2.278107 5.434434 9.019398 25 6 0 1.328994 5.981824 8.171416 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163762 9.344268 1.971470 28 6 0 1.277959 9.821954 0.674980 29 6 0 0.301314 10.612541 0.089006 30 6 0 -0.827806 10.929818 0.836433 31 6 0 -0.939405 10.449643 2.130133 32 1 0 4.007930 11.647172 6.157388 33 1 0 0.960248 12.445466 3.443384 34 1 0 0.944304 8.018635 5.319625 35 1 0 -2.230680 8.930543 4.106713 36 1 0 -2.751810 7.052560 8.932897 37 1 0 -1.038873 6.806153 10.468498 38 1 0 0.634321 5.812752 11.976569 39 1 0 3.215030 5.056867 8.623778 40 1 0 1.516971 6.032224 7.104689 41 1 0 1.949472 8.739801 2.406818 42 1 0 0.429800 10.968726 -0.926755 43 1 0 -1.624430 11.544367 0.431892 44 1 0 -0.941875 11.060921 4.837136 45 1 0 -0.279928 10.058424 6.145526 46 1 0 -0.449790 6.490520 3.621300 47 1 0 -2.227585 6.459937 3.592034 48 1 0 -1.333201 7.398125 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862884 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646096 4.234455 4.783067 0.000000 5 N 5.422765 3.916807 5.538747 2.805772 0.000000 6 N 5.875143 5.210246 6.189132 3.065663 1.347845 7 N 7.611274 5.392343 5.444112 4.367894 2.189211 8 N 2.554530 5.226134 7.428166 2.772409 4.306233 9 N 9.348536 12.634311 13.168782 9.007107 10.025993 10 C 7.164581 5.888395 6.085679 3.978580 2.076536 11 C 6.596574 4.084519 5.052936 3.695495 1.347943 12 C 4.077569 3.013878 5.791304 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884655 2.433080 3.831968 15 C 3.720680 3.814935 5.626803 2.923922 5.021894 16 C 1.737435 4.190675 7.170051 2.938068 4.229664 17 C 1.715597 6.278318 9.534984 4.988515 5.865284 18 C 2.543125 6.299277 8.794426 4.084573 5.260344 19 C 8.189818 11.518093 12.267762 7.973490 9.028491 20 C 3.982412 7.579587 9.494211 4.756222 5.943141 21 C 4.703172 8.664359 10.843536 6.081391 6.940756 22 C 6.076482 9.888141 11.639462 6.962817 7.835160 23 C 6.764797 10.159791 11.227504 6.761020 7.865695 24 C 6.291201 9.254649 9.928265 5.596554 6.996566 25 C 4.975423 7.937388 8.991589 4.461718 5.984700 26 C 5.246049 2.374825 3.619987 2.348882 3.001186 27 C 6.417183 3.624639 2.345338 2.637187 3.612160 28 C 7.585799 4.080052 1.338132 4.022623 4.629551 29 C 7.818352 3.615856 2.346953 4.932883 5.117181 30 C 6.893058 2.343497 3.604925 4.785202 4.703494 31 C 5.569079 1.354863 4.063583 3.674889 3.686228 32 H 7.937928 6.962801 6.751001 4.709393 3.118294 33 H 6.803115 3.489863 4.763421 4.164080 2.137322 34 H 4.155315 4.775573 5.736689 0.973682 3.115677 35 H 2.840153 2.258888 6.215950 3.351961 4.126039 36 H 2.453374 7.187444 10.614177 6.052206 6.790007 37 H 4.428950 8.670670 11.367344 6.587781 7.206749 38 H 6.778183 10.749927 12.685354 7.987546 8.689621 39 H 7.116375 9.699394 9.771935 5.778080 7.315216 40 H 4.911493 7.319255 7.985812 3.600252 5.480293 41 H 6.564640 4.511350 2.593063 2.236707 3.702408 42 H 8.854144 4.505729 2.586262 5.975898 6.082624 43 H 7.323769 2.552230 4.506329 5.753573 5.442473 44 H 4.157464 2.306816 6.090330 3.354826 2.077632 45 H 3.481510 3.826026 6.745261 2.735482 2.035653 46 H 4.211275 4.651128 5.515672 2.569161 5.112909 47 H 3.483173 4.396325 6.601540 3.912430 5.936565 48 H 4.615692 3.492184 4.898580 3.310924 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340949 6.321041 0.000000 9 N 8.993321 11.022458 7.623167 0.000000 10 C 1.320533 1.357555 5.615733 9.702977 0.000000 11 C 2.204910 1.317445 5.583153 11.157963 2.082320 12 C 2.418122 3.593572 3.333825 9.964126 3.456341 13 C 3.285344 4.348498 2.954341 9.976364 4.247251 14 C 4.581775 5.849123 2.474950 10.037629 5.682155 15 C 5.693213 6.839938 3.174215 10.358629 6.702280 16 C 4.650536 6.370730 1.302456 8.884080 5.912345 17 C 5.929067 7.971730 2.304212 7.761578 7.247731 18 C 5.119823 7.256043 1.376536 6.859498 6.414652 19 C 8.059102 10.156000 6.478417 1.161681 8.859253 20 C 5.473966 7.709475 2.456998 5.391648 6.673732 21 C 6.385287 8.648217 3.727503 4.830125 7.546586 22 C 7.093649 9.338958 4.870022 3.507948 8.134667 23 C 7.006561 9.182981 5.080943 2.591387 7.935501 24 C 6.179708 8.297555 4.239231 3.512033 7.101434 25 C 5.359504 7.519673 2.858689 4.834256 6.427776 26 C 4.036599 4.305299 4.417425 11.320623 4.632358 27 C 4.396486 4.328268 5.191058 11.506945 4.711975 28 C 5.485428 4.904430 6.542944 12.825826 5.567701 29 C 6.184103 5.421993 7.205719 13.902168 6.274234 30 C 5.934284 5.399201 6.674552 13.757640 6.213885 31 C 4.929893 4.865887 5.341760 12.530835 5.446238 32 H 2.098706 2.148565 6.224000 9.357271 1.081327 33 H 3.232983 2.146807 6.088802 12.119031 3.143459 34 H 3.106953 4.826327 1.961938 8.135977 4.195025 35 H 5.080121 6.129906 3.319106 10.934099 6.133261 36 H 6.794863 8.868294 3.346602 7.716489 8.101811 37 H 6.768162 9.004291 4.069457 5.634596 7.966446 38 H 7.928982 10.162270 5.831147 3.484722 8.942175 39 H 6.435973 8.413625 4.879569 3.492870 7.220000 40 H 4.950913 6.986112 2.505179 5.651429 5.987490 41 H 4.163728 4.335473 4.943160 10.708589 4.467762 42 H 7.129600 6.142019 8.281595 14.906468 7.096999 43 H 6.733353 6.106717 7.428069 14.660759 7.000899 44 H 3.250876 3.984208 4.059861 10.900758 4.122419 45 H 2.487655 4.185904 2.716076 9.138262 3.728527 46 H 5.559364 6.814825 2.986332 9.628143 6.538358 47 H 6.593629 7.846254 3.479746 10.549779 7.670554 48 H 6.047756 6.848021 4.177151 11.314931 6.911496 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324555 1.551602 0.000000 14 C 4.762062 2.547607 1.562549 0.000000 15 C 5.821601 3.911770 2.549807 1.531563 0.000000 16 C 5.411923 2.954073 2.511769 1.501186 2.480221 17 C 7.171014 4.752174 4.800033 3.910668 4.681102 18 C 6.593308 4.336877 4.250169 3.666146 4.352801 19 C 10.202793 8.888175 8.893341 8.907450 9.258988 20 C 7.271319 5.300907 5.255677 4.925311 5.481082 21 C 8.272316 6.345571 6.501997 6.139202 6.773106 22 C 9.127250 7.416874 7.563704 7.334289 7.885263 23 C 9.096415 7.600768 7.594315 7.530713 7.930751 24 C 8.191775 6.751633 6.558825 6.582099 6.864911 25 C 7.234115 5.558587 5.305979 5.221483 5.556744 26 C 3.230164 2.504413 1.521249 2.531928 2.999772 27 C 3.569412 3.558453 2.528498 3.625199 3.677370 28 C 4.230513 4.694245 3.802969 4.775325 4.685270 29 C 4.586155 5.051946 4.343663 5.125008 5.128702 30 C 4.320990 4.372155 3.842951 4.418889 4.665595 31 C 3.655465 3.097692 2.557469 3.116086 3.629437 32 H 3.125897 4.441733 5.175453 6.581342 7.545502 33 H 1.081481 2.862225 3.513104 4.834735 5.836055 34 H 4.224092 2.612098 1.920589 2.522132 3.114205 35 H 4.919234 2.756656 2.168321 1.093923 2.157349 36 H 8.097508 5.711070 5.859851 4.948265 5.682672 37 H 8.542733 6.506211 6.797151 6.307358 7.053593 38 H 9.975626 8.282296 8.528558 8.268695 8.867392 39 H 8.417540 7.205667 6.898362 7.057241 7.205208 40 H 6.667136 5.065722 4.582045 4.589949 4.777626 41 H 3.818467 3.793144 2.718168 3.868247 3.826082 42 H 5.414346 6.097515 5.427263 6.178236 6.098911 43 H 5.003264 5.053277 4.690700 5.090461 5.379723 44 H 2.758369 1.091995 2.186480 2.829829 4.238528 45 H 3.312804 1.091704 2.178381 2.733827 4.167884 46 H 5.954818 4.192831 2.758011 2.160460 1.092078 47 H 6.793755 4.714333 3.506118 2.173487 1.093150 48 H 5.798507 4.234340 2.812097 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731675 6.613834 5.697836 0.000000 20 C 3.591267 2.536240 1.467994 4.229979 0.000000 21 C 4.719337 3.032381 2.501762 3.717439 1.401131 22 C 5.973002 4.409442 3.771987 2.451849 2.422367 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719789 1.400701 26 C 3.852796 6.226897 5.739582 10.265877 6.742932 27 C 4.873268 7.233877 6.554314 10.517455 7.367859 28 C 6.129253 8.526842 7.908902 11.856996 8.750575 29 C 6.570031 8.971563 8.541871 12.893610 9.534153 30 C 5.856055 8.187008 7.939921 12.698227 9.067048 31 C 4.508420 6.820101 6.580718 11.450635 7.731526 32 H 6.688304 7.830207 6.908296 8.609358 6.949213 33 H 5.700576 7.607692 7.159493 11.135437 7.986561 34 H 2.483596 4.219903 3.197890 7.076829 3.786501 35 H 2.118834 4.259067 4.327728 9.790431 5.694045 36 H 3.491325 1.080408 2.211996 6.608838 2.937747 37 H 4.827946 2.745141 2.728079 4.583871 2.160437 38 H 6.864515 5.076600 4.648538 2.669478 3.407051 39 H 6.172373 5.881473 4.629477 2.673092 3.406298 40 H 3.761165 4.026021 2.677764 4.596301 2.148630 41 H 4.897255 7.141834 6.286030 9.762343 6.913253 42 H 7.636816 10.040791 9.621039 13.913827 10.607294 43 H 6.494984 8.736940 8.632568 13.583276 9.834335 44 H 3.382135 5.117602 4.973214 9.809845 6.076328 45 H 2.537405 3.880340 3.478102 8.047450 4.408021 46 H 2.758997 4.803012 4.190971 8.565580 5.084138 47 H 2.698368 4.505261 4.412773 9.441858 5.596086 48 H 3.433132 5.713486 5.405731 10.231504 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411585 1.385470 0.000000 26 C 8.012624 9.050685 9.006035 7.897750 6.689881 27 C 8.695207 9.599920 9.356593 8.136453 7.054974 28 C 10.079021 10.984780 10.719858 9.480503 8.422930 29 C 10.824657 11.830407 11.693703 10.510586 9.371500 30 C 10.292297 11.397810 11.423680 10.334741 9.106943 31 C 8.933772 10.062866 10.147781 9.108605 7.848831 32 H 7.726385 8.140388 7.832496 7.055601 6.582490 33 H 9.019316 9.958279 9.980342 9.054461 8.016791 34 H 5.113305 5.994102 5.829342 4.705895 3.525521 35 H 6.797087 8.064158 8.390534 7.529039 6.155326 36 H 2.933261 4.254303 5.276102 5.284495 4.287108 37 H 1.085477 2.134141 3.389802 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258634 9.048274 8.672593 7.399978 6.420438 42 H 11.903657 12.898408 12.733812 11.531288 10.414147 43 H 11.011567 12.169546 12.280101 11.238610 9.978218 44 H 7.040257 8.188969 8.494839 7.714724 6.486255 45 H 5.352215 6.446500 6.739412 6.015311 4.828201 46 H 6.441303 7.424577 7.300426 6.139724 4.911863 47 H 6.796923 7.949369 8.099223 7.128058 5.817954 48 H 7.831939 8.930474 8.926177 7.808722 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611150 5.560087 6.390693 7.185730 7.225753 33 H 3.025392 3.438805 3.827246 3.878873 3.505784 34 H 3.193728 3.607715 4.993597 5.873769 5.631551 35 H 2.748974 4.031460 4.988181 5.038063 4.081652 36 H 7.280635 8.309338 9.596967 10.010467 9.180831 37 H 8.314894 9.137457 10.505987 11.136362 10.479783 38 H 10.029709 10.623273 12.008909 12.824314 12.346045 39 H 8.121712 8.175739 9.467930 10.592337 10.558354 40 H 5.868466 6.119176 7.467284 8.466223 8.293095 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715343 3.948753 4.877114 4.928621 4.004476 45 H 3.453037 4.474037 5.692961 6.109528 5.407955 46 H 3.322208 3.670064 4.771202 5.480175 5.254117 47 H 4.008767 4.737809 5.665792 5.992550 5.434386 48 H 2.662393 3.192082 3.949809 4.272451 3.887364 31 32 33 34 35 31 C 0.000000 32 H 6.490684 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822233 4.808052 0.000000 35 H 2.807476 7.106729 4.793402 3.518985 0.000000 36 H 7.816814 8.631802 8.543861 5.258355 5.204849 37 H 9.100178 8.215312 9.227706 5.649247 6.812176 38 H 10.996803 8.904188 10.812695 7.019752 8.936638 39 H 9.407912 7.081235 9.301179 4.984546 8.066288 40 H 7.091796 6.215295 7.405725 2.731342 5.606514 41 H 3.368342 5.172700 3.973033 3.164631 4.516603 42 H 3.389504 7.965449 4.643302 6.927122 6.047160 43 H 2.133472 8.032144 4.069597 6.551268 4.550156 44 H 2.775163 5.156290 2.734517 3.611921 2.594811 45 H 4.087951 4.572744 3.812818 2.518253 3.038801 46 H 4.258868 7.272831 6.122193 2.676367 3.059560 47 H 4.440081 8.507062 6.783136 3.933826 2.523648 48 H 3.086971 7.800575 5.644984 3.769891 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754569 4.294940 4.956053 2.478379 0.000000 41 H 8.218184 8.812485 10.093433 7.335955 5.439487 42 H 11.075728 12.220303 13.896822 11.572393 9.489735 43 H 9.680620 11.114270 13.085600 11.515860 9.207515 44 H 6.009832 7.058662 8.999955 8.226007 6.039496 45 H 4.786947 5.462724 7.270670 6.585745 4.512108 46 H 5.816206 6.879736 8.452526 6.364830 4.026435 47 H 5.399152 6.987035 8.883119 7.543814 5.152027 48 H 6.713364 8.115237 9.923417 8.071539 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433276 5.925574 4.483946 0.000000 45 H 4.548289 7.165858 6.054860 1.776249 0.000000 46 H 3.505809 6.443044 6.090441 4.754890 4.373844 47 H 4.904113 6.914501 6.016787 4.936840 4.823153 48 H 3.546371 5.176248 4.590444 4.427819 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087200530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713046675 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000012 -0.000007 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000206 -0.000000780 -0.000000804 2 9 -0.000000045 -0.000000345 -0.000000281 3 9 0.000000764 0.000000860 0.000000417 4 8 0.000000121 0.000000152 0.000000310 5 7 -0.000000582 0.000000023 0.000000348 6 7 -0.000000942 0.000000204 0.000000296 7 7 -0.000000689 0.000000579 0.000000875 8 7 0.000000114 -0.000000481 -0.000000120 9 7 -0.000000234 0.000000292 0.000000305 10 6 -0.000000370 0.000000919 0.000000519 11 6 -0.000000488 0.000000568 0.000000569 12 6 -0.000000343 -0.000000115 0.000000107 13 6 -0.000000059 0.000000131 -0.000000083 14 6 0.000000341 -0.000000068 -0.000000389 15 6 0.000000670 -0.000000176 -0.000000316 16 6 -0.000000221 -0.000000388 -0.000000292 17 6 -0.000000335 -0.000000863 -0.000000414 18 6 0.000000117 -0.000000269 -0.000000415 19 6 0.000000196 -0.000000015 0.000000542 20 6 -0.000000180 -0.000000225 -0.000000260 21 6 -0.000000462 -0.000000336 -0.000000322 22 6 -0.000000619 -0.000000176 -0.000000055 23 6 -0.000000216 0.000000037 0.000000020 24 6 0.000000118 0.000000200 -0.000000127 25 6 -0.000000047 0.000000023 -0.000000076 26 6 0.000000146 0.000000069 0.000000040 27 6 0.000000442 0.000000477 0.000000128 28 6 0.000000556 0.000000545 0.000000316 29 6 0.000000520 0.000000394 0.000000117 30 6 0.000000265 0.000000083 -0.000000010 31 6 0.000000159 -0.000000027 -0.000000041 32 1 -0.000000848 0.000000745 0.000000894 33 1 -0.000000494 0.000000220 0.000000340 34 1 0.000000289 0.000000054 0.000000069 35 1 0.000000157 -0.000000637 -0.000000396 36 1 -0.000000272 -0.000000930 -0.000000686 37 1 -0.000000497 -0.000000661 -0.000000348 38 1 -0.000000550 -0.000000404 -0.000000008 39 1 0.000000330 0.000000364 0.000000236 40 1 0.000000279 0.000000184 -0.000000026 41 1 0.000000487 0.000000556 0.000000297 42 1 0.000000556 0.000000465 0.000000198 43 1 0.000000228 -0.000000105 -0.000000142 44 1 -0.000000497 -0.000000246 -0.000000028 45 1 -0.000000476 -0.000000193 0.000000024 46 1 0.000000802 -0.000000094 -0.000000292 47 1 0.000000786 -0.000000449 -0.000000608 48 1 0.000000815 -0.000000163 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000942 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000077 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 27 28 29 30 31 DE= -4.37D-11 DEPred=-2.26D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00274 0.00364 0.00405 0.00569 0.00707 Eigenvalues --- 0.00824 0.00982 0.01106 0.01534 0.01621 Eigenvalues --- 0.01810 0.01936 0.01984 0.02070 0.02088 Eigenvalues --- 0.02141 0.02152 0.02167 0.02184 0.02200 Eigenvalues --- 0.02205 0.02215 0.02225 0.02236 0.02252 Eigenvalues --- 0.02261 0.02275 0.02284 0.02333 0.02407 Eigenvalues --- 0.02530 0.02581 0.02611 0.03496 0.04532 Eigenvalues --- 0.04912 0.05121 0.05254 0.05482 0.05608 Eigenvalues --- 0.05658 0.06072 0.06368 0.06469 0.07165 Eigenvalues --- 0.08055 0.08150 0.08558 0.09927 0.13030 Eigenvalues --- 0.15092 0.15543 0.15718 0.15836 0.15973 Eigenvalues --- 0.15996 0.16002 0.16005 0.16009 0.16014 Eigenvalues --- 0.16030 0.16112 0.16174 0.17165 0.18573 Eigenvalues --- 0.19819 0.20458 0.21050 0.21876 0.22060 Eigenvalues --- 0.22402 0.22827 0.23479 0.23554 0.23762 Eigenvalues --- 0.23844 0.24265 0.24854 0.24896 0.25012 Eigenvalues --- 0.25134 0.25420 0.25682 0.25923 0.26203 Eigenvalues --- 0.26793 0.29054 0.29213 0.30070 0.31420 Eigenvalues --- 0.33094 0.33617 0.34229 0.34499 0.34507 Eigenvalues --- 0.34574 0.34941 0.34993 0.35311 0.35390 Eigenvalues --- 0.35430 0.35457 0.35501 0.35614 0.35802 Eigenvalues --- 0.35938 0.36020 0.36136 0.36668 0.38137 Eigenvalues --- 0.38942 0.40095 0.41465 0.42358 0.42538 Eigenvalues --- 0.44623 0.45011 0.45621 0.46440 0.46722 Eigenvalues --- 0.47078 0.47438 0.47817 0.48119 0.48587 Eigenvalues --- 0.48828 0.49388 0.50980 0.51956 0.53115 Eigenvalues --- 0.54206 0.54701 0.57339 0.58426 0.58943 Eigenvalues --- 0.64424 0.81337 1.26922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.58429904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.73509056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 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A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 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D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.528475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989583 7.932671 6.655195 2 9 0 -2.048458 10.786317 2.831777 3 9 0 2.369591 9.510064 -0.033301 4 8 0 1.063262 8.401872 4.432475 5 7 0 1.116151 11.122839 5.115052 6 7 0 2.082049 10.826806 6.007292 7 7 0 2.796590 12.409266 4.554806 8 7 0 -0.504007 7.371627 6.474172 9 7 0 3.790333 4.335381 11.992553 10 6 0 3.063898 11.625433 5.630496 11 6 0 1.562593 12.059149 4.254259 12 6 0 -0.124552 10.393509 5.118202 13 6 0 -0.076255 9.167881 4.167953 14 6 0 -1.366543 8.305735 4.350766 15 6 0 -1.345540 7.084250 3.427067 16 6 0 -1.491306 7.859259 5.778579 17 6 0 -2.204447 7.262038 8.025264 18 6 0 -0.879866 7.033832 7.754591 19 6 0 3.001853 4.797982 11.275752 20 6 0 0.115779 6.469314 8.673838 21 6 0 -0.119555 6.404975 10.053565 22 6 0 0.820887 5.856426 10.908800 23 6 0 2.028329 5.364738 10.395351 24 6 0 2.278100 5.434417 9.019397 25 6 0 1.328988 5.981812 8.171415 26 6 0 0.036606 9.654008 2.730893 27 6 0 1.163764 9.344269 1.971469 28 6 0 1.277960 9.821955 0.674980 29 6 0 0.301314 10.612541 0.089006 30 6 0 -0.827806 10.929817 0.836433 31 6 0 -0.939405 10.449642 2.130134 32 1 0 4.007928 11.647189 6.157376 33 1 0 0.960231 12.445478 3.443388 34 1 0 0.944308 8.018632 5.319624 35 1 0 -2.230677 8.930536 4.106708 36 1 0 -2.751806 7.052580 8.932902 37 1 0 -1.038866 6.806168 10.468500 38 1 0 0.634324 5.812760 11.976572 39 1 0 3.215019 5.056842 8.623776 40 1 0 1.516962 6.032207 7.104687 41 1 0 1.949475 8.739802 2.406817 42 1 0 0.429798 10.968726 -0.926755 43 1 0 -1.624431 11.544365 0.431893 44 1 0 -0.941878 11.060916 4.837139 45 1 0 -0.279922 10.058422 6.145527 46 1 0 -0.449782 6.490513 3.621309 47 1 0 -2.227577 6.459932 3.592033 48 1 0 -1.333185 7.398116 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646094 4.234456 4.783068 0.000000 5 N 5.422755 3.916803 5.538744 2.805775 0.000000 6 N 5.875138 5.210242 6.189123 3.065662 1.347844 7 N 7.611264 5.392336 5.444118 4.367905 2.189211 8 N 2.554530 5.226134 7.428168 2.772411 4.306241 9 N 9.348536 12.634313 13.168789 9.007111 10.026009 10 C 7.164575 5.888390 6.085675 3.978586 2.076536 11 C 6.596561 4.084513 5.052944 3.695506 1.347943 12 C 4.077557 3.013877 5.791305 2.418210 1.439193 13 C 4.024872 2.879980 4.873376 1.398299 2.478042 14 C 2.843208 2.987578 5.884654 2.433079 3.831968 15 C 3.720686 3.814940 5.626804 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938068 4.229664 17 C 1.715597 6.278310 9.534984 4.988515 5.865279 18 C 2.543125 6.299274 8.794428 4.084573 5.260345 19 C 8.189818 11.518095 12.267769 7.973494 9.028506 20 C 3.982412 7.579586 9.494214 4.756224 5.943147 21 C 4.703172 8.664355 10.843537 6.081390 6.940758 22 C 6.076481 9.888138 11.639464 6.962818 7.835165 23 C 6.764797 10.159792 11.227509 6.761023 7.865707 24 C 6.291200 9.254652 9.928273 5.596559 6.996583 25 C 4.975422 7.937390 8.991596 4.461724 5.984715 26 C 5.246043 2.374825 3.619987 2.348882 3.001183 27 C 6.417179 3.624639 2.345338 2.637188 3.612159 28 C 7.585795 4.080052 1.338132 4.022623 4.629549 29 C 7.818347 3.615856 2.346953 4.932884 5.117177 30 C 6.893051 2.343497 3.604925 4.785202 4.703489 31 C 5.569072 1.354863 4.063583 3.674889 3.686223 32 H 7.937924 6.962796 6.750995 4.709398 3.118294 33 H 6.803100 3.489856 4.763435 4.164092 2.137322 34 H 4.155314 4.775574 5.736689 0.973682 3.115683 35 H 2.840151 2.258889 6.215947 3.351962 4.126041 36 H 2.453374 7.187435 10.614176 6.052205 6.789999 37 H 4.428950 8.670664 11.367342 6.587778 7.206744 38 H 6.778183 10.749924 12.685356 7.987546 8.689623 39 H 7.116374 9.699399 9.771946 5.778087 7.315238 40 H 4.911492 7.319259 7.985821 3.600260 5.480313 41 H 6.564638 4.511351 2.593063 2.236708 3.702409 42 H 8.854139 4.505729 2.586262 5.975898 6.082620 43 H 7.323760 2.552230 4.506329 5.753574 5.442468 44 H 4.157445 2.306816 6.090333 3.354826 2.077632 45 H 3.481500 3.826028 6.745260 2.735479 2.035653 46 H 4.211279 4.651135 5.515680 2.569160 5.112911 47 H 3.483185 4.396326 6.601539 3.912429 5.936566 48 H 4.615700 3.492193 4.898575 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321053 0.000000 9 N 8.993341 11.022487 7.623167 0.000000 10 C 1.320533 1.357555 5.615746 9.703006 0.000000 11 C 2.204910 1.317445 5.583163 11.157984 2.082320 12 C 2.418122 3.593573 3.333828 9.964132 3.456342 13 C 3.285343 4.348502 2.954343 9.976368 4.247253 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693211 6.839944 3.174210 10.358620 6.702282 16 C 4.650539 6.370733 1.302456 8.884081 5.912350 17 C 5.929067 7.971726 2.304212 7.761578 7.247730 18 C 5.119829 7.256049 1.376535 6.859498 6.414660 19 C 8.059121 10.156027 6.478417 1.161681 8.859281 20 C 5.473977 7.709488 2.456998 5.391649 6.673747 21 C 6.385294 8.648223 3.727502 4.830126 7.546595 22 C 7.093659 9.338969 4.870022 3.507949 8.134681 23 C 7.006579 9.183004 5.080943 2.591387 7.935525 24 C 6.179731 8.297585 4.239231 3.512034 7.101465 25 C 5.359525 7.519700 2.858688 4.834257 6.427803 26 C 4.036593 4.305302 4.417427 11.320627 4.632356 27 C 4.396479 4.328274 5.191060 11.506951 4.711974 28 C 5.485420 4.904434 6.542946 12.825832 5.567697 29 C 6.184095 5.421992 7.205720 13.902173 6.274228 30 C 5.934277 5.399196 6.674552 13.757645 6.213879 31 C 4.929887 4.865884 5.341761 12.530838 5.446233 32 H 2.098706 2.148565 6.224014 9.357306 1.081327 33 H 3.232983 2.146807 6.088810 12.119050 3.143459 34 H 3.106958 4.826340 1.961941 8.135981 4.195035 35 H 5.080125 6.129909 3.319106 10.934101 6.133265 36 H 6.794861 8.868287 3.346602 7.716490 8.101808 37 H 6.768163 9.004288 4.069457 5.634597 7.966447 38 H 7.928989 10.162277 5.831147 3.484723 8.942185 39 H 6.436001 8.413664 4.879568 3.492871 7.220039 40 H 4.950937 6.986144 2.505178 5.651430 5.987523 41 H 4.163722 4.335485 4.943162 10.708596 4.467764 42 H 7.129592 6.142017 8.281596 14.906474 7.096992 43 H 6.733346 6.106710 7.428070 14.660763 7.000891 44 H 3.250876 3.984207 4.059860 10.900761 4.122419 45 H 2.487655 4.185904 2.716079 9.138265 3.728527 46 H 5.559363 6.814835 2.986323 9.628130 6.538363 47 H 6.593629 7.846258 3.479742 10.549772 7.670558 48 H 6.047750 6.848024 4.177146 11.314920 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411924 2.954071 2.511768 1.501186 2.480221 17 C 7.171007 4.752166 4.800030 3.910668 4.681105 18 C 6.593310 4.336874 4.250168 3.666145 4.352799 19 C 10.202812 8.888180 8.893344 8.907450 9.258980 20 C 7.271327 5.300906 5.255677 4.925310 5.481077 21 C 8.272318 6.345567 6.501996 6.139200 6.773103 22 C 9.127257 7.416872 7.563704 7.334288 7.885258 23 C 9.096431 7.600771 7.594317 7.530712 7.930743 24 C 8.191798 6.751640 6.558830 6.582098 6.864901 25 C 7.234135 5.558593 5.305983 5.221482 5.556735 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569421 3.558454 2.528498 3.625198 3.677371 28 C 4.230518 4.694245 3.802969 4.775324 4.685271 29 C 4.586156 5.051945 4.343663 5.125007 5.128705 30 C 4.320987 4.372155 3.842951 4.418888 4.665599 31 C 3.655463 3.097691 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175455 6.581345 7.545504 33 H 1.081481 2.862226 3.513110 4.834737 5.836061 34 H 4.224104 2.612101 1.920590 2.522131 3.114200 35 H 4.919237 2.756660 2.168322 1.093923 2.157348 36 H 8.097498 5.711060 5.859847 4.948265 5.682676 37 H 8.542727 6.506202 6.797147 6.307357 7.053592 38 H 9.975629 8.282293 8.528557 8.268695 8.867388 39 H 8.417571 7.205678 6.898369 7.057240 7.205197 40 H 6.667162 5.065732 4.582052 4.589947 4.777615 41 H 3.818479 3.793144 2.718168 3.868246 3.826080 42 H 5.414346 6.097515 5.427263 6.178235 6.098914 43 H 5.003259 5.053276 4.690700 5.090461 5.379728 44 H 2.758367 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091705 2.178380 2.733829 4.167884 46 H 5.954828 4.192831 2.758014 2.160460 1.092078 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798510 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147834 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226894 5.739581 10.265880 6.742933 27 C 4.873268 7.233876 6.554315 10.517460 7.367862 28 C 6.129253 8.526841 7.908902 11.857002 8.750577 29 C 6.570030 8.971561 8.541870 12.893615 9.534154 30 C 5.856054 8.187003 7.939919 12.698231 9.067048 31 C 4.508418 6.820096 6.580716 11.450638 7.731526 32 H 6.688309 7.830209 6.908306 8.609390 6.949230 33 H 5.700575 7.607682 7.159493 11.135455 7.986567 34 H 2.483597 4.219903 3.197891 7.076832 3.786502 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608839 2.937747 37 H 4.827946 2.745142 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407051 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761164 4.026020 2.677763 4.596302 2.148630 41 H 4.897256 7.141835 6.286032 9.762349 6.913257 42 H 7.636815 10.040788 9.621039 13.913832 10.607295 43 H 6.494981 8.736934 8.632566 13.583279 9.834334 44 H 3.382128 5.117587 4.973206 9.809847 6.076324 45 H 2.537404 3.880331 3.478098 8.047452 4.408019 46 H 2.758995 4.803011 4.190965 8.565568 5.084128 47 H 2.698369 4.505269 4.412774 9.441851 5.596084 48 H 3.433132 5.713489 5.405728 10.231494 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012623 9.050685 9.006038 7.897755 6.689885 27 C 8.695207 9.599921 9.356597 8.136459 7.054980 28 C 10.079020 10.984781 10.719862 9.480510 8.422936 29 C 10.824656 11.830407 11.693706 10.510592 9.371505 30 C 10.292294 11.397809 11.423682 10.334745 9.106947 31 C 8.933769 10.062865 10.147783 9.108609 7.848834 32 H 7.726397 8.140405 7.832524 7.055636 6.582521 33 H 9.019316 9.958283 9.980356 9.054481 8.016808 34 H 5.113305 5.994102 5.829345 4.705899 3.525526 35 H 6.797087 8.064159 8.390535 7.529039 6.155326 36 H 2.933261 4.254303 5.276103 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258635 9.048276 8.672598 7.399985 6.420445 42 H 11.903656 12.898408 12.733816 11.531294 10.414152 43 H 11.011564 12.169544 12.280103 11.238613 9.978221 44 H 7.040249 8.188964 8.494840 7.714728 6.486258 45 H 5.352209 6.446497 6.739413 6.015316 4.828205 46 H 6.441295 7.424567 7.300414 6.139709 4.911850 47 H 6.796923 7.949367 8.099217 7.128049 5.817946 48 H 7.831935 8.930468 8.926168 7.808710 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611147 5.560084 6.390687 7.185722 7.225745 33 H 3.025399 3.438818 3.827258 3.878879 3.505783 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280631 8.309337 9.596965 10.010463 9.180825 37 H 8.314890 9.137454 10.505984 11.136358 10.479778 38 H 10.029707 10.623273 12.008909 12.824313 12.346043 39 H 8.121719 8.175748 9.467939 10.592345 10.558361 40 H 5.868473 6.119185 7.467292 8.466230 8.293101 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928623 4.004478 45 H 3.453037 4.474036 5.692960 6.109528 5.407955 46 H 3.322215 3.670071 4.771211 5.480185 5.254127 47 H 4.008766 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192077 3.949807 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490679 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822243 4.808064 0.000000 35 H 2.807475 7.106733 4.793403 3.518986 0.000000 36 H 7.816808 8.631801 8.543848 5.258355 5.204848 37 H 9.100173 8.215316 9.227698 5.649246 6.812177 38 H 10.996801 8.904201 10.812696 7.019752 8.936638 39 H 9.407918 7.081279 9.301206 4.984552 8.066289 40 H 7.091801 6.215330 7.405748 2.731349 5.606513 41 H 3.368342 5.172701 3.973049 3.164632 4.516601 42 H 3.389504 7.965441 4.643307 6.927122 6.047157 43 H 2.133472 8.032136 4.069592 6.551269 4.550154 44 H 2.775165 5.156290 2.734515 3.611922 2.594813 45 H 4.087952 4.572744 3.812817 2.518253 3.038808 46 H 4.258877 7.272835 6.122205 2.676360 3.059560 47 H 4.440082 8.507065 6.783140 3.933824 2.523645 48 H 3.086977 7.800571 5.644990 3.769883 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313643 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754568 4.294940 4.956053 2.478379 0.000000 41 H 8.218185 8.812484 10.093434 7.335965 5.439497 42 H 11.075724 12.220299 13.896822 11.572402 9.489742 43 H 9.680613 11.114265 13.085598 11.515866 9.207519 44 H 6.009815 7.058649 8.999948 8.226015 6.039502 45 H 4.786936 5.462714 7.270665 6.585752 4.512115 46 H 5.816206 6.879730 8.452517 6.364814 4.026419 47 H 5.399161 6.987039 8.883119 7.543802 5.152016 48 H 6.713369 8.115236 9.923412 8.071526 5.684144 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925577 4.483948 0.000000 45 H 4.548288 7.165859 6.054861 1.776249 0.000000 46 H 3.505813 6.443053 6.090451 4.754890 4.373842 47 H 4.904112 6.914501 6.016787 4.936838 4.823155 48 H 3.546362 5.176249 4.590451 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084966520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710812739 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000008 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000846 -0.000000677 2 9 -0.000000025 -0.000000343 -0.000000269 3 9 0.000000764 0.000000843 0.000000421 4 8 0.000000201 0.000000252 0.000000125 5 7 -0.000000496 0.000000189 0.000000346 6 7 -0.000000637 0.000000387 0.000000461 7 7 -0.000000627 0.000000640 0.000000710 8 7 0.000000007 -0.000000162 -0.000000409 9 7 -0.000000286 0.000000353 0.000000251 10 6 -0.000000742 0.000000559 0.000000700 11 6 -0.000000676 0.000000328 0.000000505 12 6 -0.000000351 -0.000000060 0.000000057 13 6 0.000000080 -0.000000010 -0.000000054 14 6 0.000000195 -0.000000301 -0.000000250 15 6 0.000000671 -0.000000239 -0.000000401 16 6 0.000000133 -0.000000461 -0.000000349 17 6 -0.000000286 -0.000000715 -0.000000584 18 6 -0.000000014 -0.000000473 -0.000000275 19 6 -0.000000154 0.000000143 0.000000245 20 6 -0.000000084 -0.000000284 -0.000000223 21 6 -0.000000350 -0.000000459 -0.000000128 22 6 -0.000000310 -0.000000305 -0.000000084 23 6 -0.000000158 0.000000030 0.000000060 24 6 0.000000068 0.000000172 0.000000157 25 6 0.000000187 0.000000006 -0.000000030 26 6 0.000000250 0.000000124 0.000000002 27 6 0.000000398 0.000000440 0.000000241 28 6 0.000000561 0.000000545 0.000000289 29 6 0.000000484 0.000000378 0.000000135 30 6 0.000000255 0.000000076 -0.000000015 31 6 0.000000184 -0.000000077 -0.000000063 32 1 -0.000000817 0.000000774 0.000000870 33 1 -0.000000523 0.000000302 0.000000387 34 1 0.000000141 0.000000161 0.000000071 35 1 0.000000197 -0.000000492 -0.000000419 36 1 -0.000000314 -0.000000961 -0.000000581 37 1 -0.000000544 -0.000000652 -0.000000359 38 1 -0.000000557 -0.000000400 -0.000000156 39 1 0.000000190 0.000000437 0.000000269 40 1 0.000000257 0.000000153 0.000000021 41 1 0.000000484 0.000000593 0.000000290 42 1 0.000000586 0.000000485 0.000000177 43 1 0.000000210 -0.000000072 -0.000000134 44 1 -0.000000446 -0.000000251 -0.000000028 45 1 -0.000000448 -0.000000179 -0.000000035 46 1 0.000000765 -0.000000032 -0.000000293 47 1 0.000000814 -0.000000436 -0.000000610 48 1 0.000000798 -0.000000159 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000961 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000026 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 26 29 30 31 32 DE= -1.91D-11 DEPred=-6.53D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00222 0.00339 0.00398 0.00621 0.00771 Eigenvalues --- 0.00866 0.01050 0.01156 0.01583 0.01623 Eigenvalues --- 0.01816 0.01963 0.02048 0.02075 0.02117 Eigenvalues --- 0.02141 0.02153 0.02180 0.02191 0.02202 Eigenvalues --- 0.02206 0.02216 0.02225 0.02238 0.02250 Eigenvalues --- 0.02264 0.02274 0.02288 0.02340 0.02398 Eigenvalues --- 0.02525 0.02602 0.02655 0.03498 0.04547 Eigenvalues --- 0.04943 0.05183 0.05222 0.05480 0.05598 Eigenvalues --- 0.05660 0.05989 0.06390 0.06636 0.07490 Eigenvalues --- 0.08067 0.08205 0.08692 0.09912 0.13242 Eigenvalues --- 0.15128 0.15542 0.15811 0.15890 0.15981 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16023 Eigenvalues --- 0.16025 0.16111 0.16179 0.17327 0.18694 Eigenvalues --- 0.19849 0.20528 0.21325 0.21786 0.22083 Eigenvalues --- 0.22426 0.22851 0.23518 0.23705 0.23781 Eigenvalues --- 0.23930 0.24332 0.24917 0.24999 0.25079 Eigenvalues --- 0.25397 0.25648 0.25823 0.26008 0.26298 Eigenvalues --- 0.27169 0.29215 0.29838 0.30410 0.31885 Eigenvalues --- 0.33174 0.33745 0.34218 0.34507 0.34519 Eigenvalues --- 0.34584 0.34928 0.35101 0.35374 0.35416 Eigenvalues --- 0.35450 0.35473 0.35523 0.35573 0.35802 Eigenvalues --- 0.35960 0.36072 0.36138 0.36657 0.38968 Eigenvalues --- 0.39503 0.40800 0.41652 0.42580 0.42892 Eigenvalues --- 0.44570 0.45186 0.45646 0.46551 0.46918 Eigenvalues --- 0.47191 0.47519 0.47894 0.48151 0.48939 Eigenvalues --- 0.49623 0.50441 0.51302 0.51950 0.53514 Eigenvalues --- 0.54188 0.55130 0.57409 0.58590 0.59638 Eigenvalues --- 0.64162 0.79820 1.27207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.05755036D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21604027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.487368D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932667 6.655194 2 9 0 -2.048457 10.786319 2.831779 3 9 0 2.369590 9.510064 -0.033301 4 8 0 1.063261 8.401869 4.432474 5 7 0 1.116154 11.122836 5.115052 6 7 0 2.082052 10.826801 6.007290 7 7 0 2.796594 12.409261 4.554806 8 7 0 -0.504009 7.371627 6.474171 9 7 0 3.790335 4.335390 11.992554 10 6 0 3.063902 11.625427 5.630494 11 6 0 1.562594 12.059147 4.254260 12 6 0 -0.124550 10.393507 5.118203 13 6 0 -0.076256 9.167880 4.167953 14 6 0 -1.366544 8.305735 4.350765 15 6 0 -1.345543 7.084251 3.427066 16 6 0 -1.491307 7.859258 5.778579 17 6 0 -2.204450 7.262035 8.025262 18 6 0 -0.879868 7.033831 7.754591 19 6 0 3.001855 4.797989 11.275754 20 6 0 0.115778 6.469315 8.673838 21 6 0 -0.119559 6.404970 10.053564 22 6 0 0.820885 5.856423 10.908800 23 6 0 2.028330 5.364742 10.395351 24 6 0 2.278103 5.434428 9.019399 25 6 0 1.328991 5.981820 8.171417 26 6 0 0.036605 9.654007 2.730893 27 6 0 1.163763 9.344268 1.971469 28 6 0 1.277959 9.821956 0.674980 29 6 0 0.301313 10.612543 0.089007 30 6 0 -0.827806 10.929819 0.836435 31 6 0 -0.939404 10.449643 2.130135 32 1 0 4.007934 11.647180 6.157372 33 1 0 0.960232 12.445478 3.443391 34 1 0 0.944307 8.018629 5.319623 35 1 0 -2.230678 8.930537 4.106709 36 1 0 -2.751809 7.052577 8.932901 37 1 0 -1.038873 6.806156 10.468499 38 1 0 0.634319 5.812753 11.976571 39 1 0 3.215025 5.056858 8.623779 40 1 0 1.516967 6.032220 7.104689 41 1 0 1.949473 8.739800 2.406815 42 1 0 0.429798 10.968729 -0.926754 43 1 0 -1.624430 11.544369 0.431896 44 1 0 -0.941876 11.060915 4.837141 45 1 0 -0.279920 10.058419 6.145528 46 1 0 -0.449785 6.490513 3.621307 47 1 0 -2.227580 6.459933 3.592032 48 1 0 -1.333188 7.398117 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862875 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646094 4.234456 4.783068 0.000000 5 N 5.422757 3.916803 5.538744 2.805775 0.000000 6 N 5.875141 5.210241 6.189120 3.065660 1.347844 7 N 7.611267 5.392335 5.444116 4.367906 2.189211 8 N 2.554530 5.226133 7.428168 2.772411 4.306240 9 N 9.348537 12.634310 13.168788 9.007109 10.026002 10 C 7.164578 5.888389 6.085672 3.978585 2.076536 11 C 6.596563 4.084512 5.052944 3.695507 1.347943 12 C 4.077560 3.013877 5.791304 2.418210 1.439193 13 C 4.024873 2.879980 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884654 2.433079 3.831968 15 C 3.720685 3.814940 5.626804 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938068 4.229664 17 C 1.715597 6.278310 9.534984 4.988515 5.865280 18 C 2.543125 6.299273 8.794428 4.084573 5.260345 19 C 8.189819 11.518093 12.267768 7.973492 9.028499 20 C 3.982412 7.579584 9.494214 4.756224 5.943145 21 C 4.703172 8.664355 10.843539 6.081392 6.940760 22 C 6.076482 9.888138 11.639466 6.962819 7.835164 23 C 6.764797 10.159789 11.227509 6.761021 7.865702 24 C 6.291201 9.254648 9.928271 5.596556 6.996573 25 C 4.975423 7.937386 8.991593 4.461720 5.984706 26 C 5.246044 2.374825 3.619987 2.348882 3.001183 27 C 6.417179 3.624639 2.345338 2.637188 3.612158 28 C 7.585796 4.080052 1.338132 4.022624 4.629548 29 C 7.818347 3.615856 2.346953 4.932884 5.117176 30 C 6.893051 2.343497 3.604925 4.785202 4.703488 31 C 5.569072 1.354863 4.063583 3.674889 3.686223 32 H 7.937928 6.962795 6.750991 4.709397 3.118294 33 H 6.803102 3.489855 4.763437 4.164094 2.137322 34 H 4.155315 4.775574 5.736690 0.973682 3.115683 35 H 2.840151 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187435 10.614177 6.052205 6.790001 37 H 4.428950 8.670666 11.367346 6.587782 7.206751 38 H 6.778183 10.749924 12.685358 7.987548 8.689625 39 H 7.116375 9.699393 9.771942 5.778082 7.315224 40 H 4.911492 7.319254 7.985817 3.600253 5.480299 41 H 6.564638 4.511350 2.593063 2.236708 3.702409 42 H 8.854139 4.505729 2.586262 5.975898 6.082619 43 H 7.323761 2.552230 4.506329 5.753574 5.442467 44 H 4.157447 2.306816 6.090333 3.354826 2.077632 45 H 3.481503 3.826028 6.745259 2.735479 2.035653 46 H 4.211278 4.651135 5.515680 2.569160 5.112910 47 H 3.483183 4.396327 6.601539 3.912428 5.936566 48 H 4.615698 3.492193 4.898576 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340958 6.321052 0.000000 9 N 8.993333 11.022479 7.623167 0.000000 10 C 1.320533 1.357555 5.615745 9.702998 0.000000 11 C 2.204910 1.317445 5.583162 11.157977 2.082320 12 C 2.418122 3.593573 3.333826 9.964126 3.456342 13 C 3.285342 4.348502 2.954343 9.976366 4.247252 14 C 4.581775 5.849126 2.474950 10.037629 5.682158 15 C 5.693210 6.839943 3.174211 10.358623 6.702281 16 C 4.650539 6.370734 1.302456 8.884081 5.912351 17 C 5.929069 7.971728 2.304212 7.761579 7.247733 18 C 5.119829 7.256049 1.376535 6.859498 6.414660 19 C 8.059114 10.156020 6.478417 1.161681 8.859273 20 C 5.473975 7.709486 2.456998 5.391649 6.673745 21 C 6.385297 8.648226 3.727503 4.830126 7.546598 22 C 7.093659 9.338970 4.870022 3.507949 8.134682 23 C 7.006572 9.182998 5.080943 2.591387 7.935518 24 C 6.179719 8.297574 4.239230 3.512034 7.101452 25 C 5.359514 7.519690 2.858687 4.834257 6.427792 26 C 4.036592 4.305301 4.417427 11.320625 4.632354 27 C 4.396477 4.328273 5.191060 11.506950 4.711972 28 C 5.485418 4.904432 6.542946 12.825831 5.567694 29 C 6.184093 5.421990 7.205720 13.902171 6.274225 30 C 5.934275 5.399195 6.674552 13.757642 6.213877 31 C 4.929886 4.865882 5.341760 12.530836 5.446232 32 H 2.098706 2.148565 6.224013 9.357296 1.081327 33 H 3.232983 2.146807 6.088809 12.119044 3.143459 34 H 3.106956 4.826340 1.961941 8.135979 4.195034 35 H 5.080124 6.129908 3.319106 10.934100 6.133264 36 H 6.794864 8.868289 3.346603 7.716491 8.101811 37 H 6.768172 9.004297 4.069458 5.634597 7.966457 38 H 7.928993 10.162281 5.831147 3.484723 8.942189 39 H 6.435983 8.413647 4.879568 3.492871 7.220020 40 H 4.950920 6.986130 2.505176 5.651430 5.987506 41 H 4.163720 4.335484 4.943163 10.708595 4.467762 42 H 7.129589 6.142015 8.281596 14.906472 7.096989 43 H 6.733345 6.106708 7.428069 14.660760 7.000889 44 H 3.250877 3.984207 4.059858 10.900755 4.122419 45 H 2.487656 4.185904 2.716077 9.138258 3.728528 46 H 5.559362 6.814835 2.986325 9.628134 6.538361 47 H 6.593629 7.846258 3.479743 10.549776 7.670557 48 H 6.047749 6.848023 4.177147 11.314923 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171008 4.752167 4.800030 3.910668 4.681104 18 C 6.593310 4.336873 4.250168 3.666145 4.352800 19 C 10.202806 8.888175 8.893342 8.907449 9.258982 20 C 7.271325 5.300904 5.255676 4.925310 5.481079 21 C 8.272320 6.345568 6.501997 6.139201 6.773104 22 C 9.127257 7.416872 7.563704 7.334289 7.885259 23 C 9.096426 7.600767 7.594315 7.530712 7.930746 24 C 8.191789 6.751632 6.558826 6.582097 6.864904 25 C 7.234127 5.558586 5.305979 5.221481 5.556739 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569421 3.558453 2.528498 3.625198 3.677371 28 C 4.230518 4.694245 3.802969 4.775324 4.685271 29 C 4.586155 5.051945 4.343663 5.125007 5.128706 30 C 4.320986 4.372155 3.842951 4.418888 4.665599 31 C 3.655463 3.097691 2.557468 3.116086 3.629441 32 H 3.125897 4.441733 5.175454 6.581345 7.545502 33 H 1.081481 2.862226 3.513111 4.834738 5.836062 34 H 4.224104 2.612100 1.920590 2.522131 3.114200 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097499 5.711061 5.859848 4.948265 5.682676 37 H 8.542734 6.506208 6.797150 6.307359 7.053592 38 H 9.975631 8.282294 8.528558 8.268695 8.867389 39 H 8.417557 7.205667 6.898363 7.057239 7.205201 40 H 6.667149 5.065721 4.582046 4.589946 4.777619 41 H 3.818480 3.793144 2.718168 3.868246 3.826079 42 H 5.414346 6.097515 5.427263 6.178235 6.098914 43 H 5.003258 5.053276 4.690700 5.090461 5.379728 44 H 2.758367 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954828 4.192831 2.758013 2.160460 1.092078 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798510 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852795 6.226894 5.739581 10.265879 6.742932 27 C 4.873268 7.233876 6.554315 10.517459 7.367861 28 C 6.129253 8.526841 7.908903 11.857000 8.750577 29 C 6.570030 8.971561 8.541870 12.893613 9.534154 30 C 5.856054 8.187003 7.939919 12.698229 9.067047 31 C 4.508418 6.820096 6.580716 11.450635 7.731525 32 H 6.688310 7.830212 6.908307 8.609381 6.949228 33 H 5.700576 7.607683 7.159493 11.135449 7.986565 34 H 2.483597 4.219904 3.197891 7.076830 3.786502 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827947 2.745141 2.728080 4.583872 2.160437 38 H 6.864516 5.076600 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141835 6.286032 9.762348 6.913257 42 H 7.636815 10.040788 9.621039 13.913831 10.607295 43 H 6.494981 8.736934 8.632565 13.583276 9.834333 44 H 3.382128 5.117587 4.973205 9.809842 6.076321 45 H 2.537404 3.880332 3.478097 8.047446 4.408016 46 H 2.758995 4.803011 4.190966 8.565571 5.084131 47 H 2.698369 4.505268 4.412775 9.441855 5.596086 48 H 3.433132 5.713489 5.405729 10.231497 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050685 9.006036 7.897751 6.689882 27 C 8.695208 9.599923 9.356596 8.136456 7.054977 28 C 10.079022 10.984782 10.719861 9.480507 8.422934 29 C 10.824657 11.830408 11.693705 10.510589 9.371503 30 C 10.292295 11.397810 11.423680 10.334742 9.106944 31 C 8.933770 10.062865 10.147781 9.108606 7.848831 32 H 7.726401 8.140407 7.832517 7.055622 6.582509 33 H 9.019317 9.958283 9.980351 9.054473 8.016801 34 H 5.113307 5.994103 5.829344 4.705896 3.525522 35 H 6.797088 8.064159 8.390534 7.529038 6.155325 36 H 2.933261 4.254304 5.276104 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258638 9.048277 8.672597 7.399983 6.420443 42 H 11.903658 12.898409 12.733815 11.531291 10.414150 43 H 11.011565 12.169544 12.280101 11.238610 9.978218 44 H 7.040249 8.188963 8.494835 7.714721 6.486250 45 H 5.352210 6.446496 6.739408 6.015307 4.828196 46 H 6.441296 7.424569 7.300417 6.139714 4.911854 47 H 6.796924 7.949369 8.099220 7.128054 5.817951 48 H 7.831936 8.930469 8.926170 7.808713 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611145 5.560081 6.390683 7.185719 7.225742 33 H 3.025401 3.438820 3.827260 3.878880 3.505784 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280631 8.309337 9.596965 10.010463 9.180825 37 H 8.314894 9.137458 10.505988 11.136361 10.479781 38 H 10.029709 10.623275 12.008911 12.824315 12.346044 39 H 8.121714 8.175744 9.467934 10.592341 10.558356 40 H 5.868467 6.119180 7.467287 8.466225 8.293096 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322214 3.670071 4.771211 5.480185 5.254127 47 H 4.008766 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192077 3.949807 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822242 4.808065 0.000000 35 H 2.807475 7.106732 4.793403 3.518986 0.000000 36 H 7.816808 8.631805 8.543849 5.258356 5.204848 37 H 9.100176 8.215327 9.227704 5.649250 6.812178 38 H 10.996802 8.904207 10.812698 7.019754 8.936639 39 H 9.407913 7.081258 9.301195 4.984546 8.066287 40 H 7.091796 6.215312 7.405737 2.731341 5.606512 41 H 3.368342 5.172697 3.973052 3.164632 4.516601 42 H 3.389504 7.965437 4.643308 6.927122 6.047157 43 H 2.133472 8.032134 4.069592 6.551269 4.550154 44 H 2.775165 5.156290 2.734514 3.611922 2.594813 45 H 4.087952 4.572744 3.812817 2.518251 3.038809 46 H 4.258876 7.272833 6.122206 2.676361 3.059560 47 H 4.440082 8.507064 6.783140 3.933824 2.523645 48 H 3.086977 7.800570 5.644992 3.769883 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218185 8.812488 10.093436 7.335961 5.439492 42 H 11.075724 12.220303 13.896823 11.572397 9.489738 43 H 9.680612 11.114267 13.085599 11.515862 9.207515 44 H 6.009815 7.058653 8.999948 8.226005 6.039492 45 H 4.786938 5.462720 7.270666 6.585741 4.512103 46 H 5.816206 6.879731 8.452519 6.364819 4.026425 47 H 5.399160 6.987038 8.883119 7.543809 5.152023 48 H 6.713368 8.115236 9.923413 8.071529 5.684148 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483948 0.000000 45 H 4.548288 7.165858 6.054861 1.776249 0.000000 46 H 3.505813 6.443054 6.090451 4.754890 4.373842 47 H 4.904111 6.914501 6.016788 4.936838 4.823155 48 H 3.546362 5.176250 4.590452 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086559057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712405229 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000000 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000000806 -0.000000707 2 9 -0.000000032 -0.000000351 -0.000000276 3 9 0.000000791 0.000000841 0.000000400 4 8 0.000000204 0.000000206 0.000000230 5 7 -0.000000316 0.000000211 0.000000483 6 7 -0.000000727 0.000000456 0.000000275 7 7 -0.000000531 0.000000854 0.000000685 8 7 -0.000000049 -0.000000128 -0.000000371 9 7 -0.000000341 0.000000379 0.000000196 10 6 -0.000000840 0.000000370 0.000000835 11 6 -0.000000828 0.000000115 0.000000470 12 6 -0.000000318 -0.000000037 0.000000130 13 6 0.000000066 0.000000011 -0.000000062 14 6 0.000000151 -0.000000301 -0.000000266 15 6 0.000000703 -0.000000248 -0.000000420 16 6 0.000000238 -0.000000530 -0.000000240 17 6 -0.000000281 -0.000000727 -0.000000501 18 6 0.000000068 -0.000000442 -0.000000475 19 6 -0.000000033 0.000000080 0.000000367 20 6 -0.000000093 -0.000000298 -0.000000227 21 6 -0.000000355 -0.000000417 -0.000000134 22 6 -0.000000305 -0.000000317 -0.000000077 23 6 -0.000000205 0.000000048 0.000000009 24 6 0.000000055 0.000000179 0.000000133 25 6 0.000000168 -0.000000016 -0.000000070 26 6 0.000000296 0.000000135 -0.000000011 27 6 0.000000367 0.000000447 0.000000280 28 6 0.000000560 0.000000513 0.000000325 29 6 0.000000488 0.000000396 0.000000107 30 6 0.000000226 0.000000082 0.000000001 31 6 0.000000204 -0.000000091 -0.000000030 32 1 -0.000000788 0.000000803 0.000000866 33 1 -0.000000514 0.000000336 0.000000349 34 1 0.000000171 0.000000196 -0.000000016 35 1 0.000000166 -0.000000497 -0.000000420 36 1 -0.000000328 -0.000000974 -0.000000553 37 1 -0.000000548 -0.000000636 -0.000000369 38 1 -0.000000550 -0.000000392 -0.000000140 39 1 0.000000187 0.000000423 0.000000272 40 1 0.000000239 0.000000150 0.000000065 41 1 0.000000476 0.000000604 0.000000280 42 1 0.000000586 0.000000490 0.000000154 43 1 0.000000202 -0.000000067 -0.000000149 44 1 -0.000000425 -0.000000247 -0.000000042 45 1 -0.000000464 -0.000000176 -0.000000094 46 1 0.000000742 -0.000000024 -0.000000302 47 1 0.000000810 -0.000000429 -0.000000606 48 1 0.000000797 -0.000000173 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000974 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000041 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 26 27 29 30 31 33 Trust test= 0.00D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00263 0.00329 0.00432 0.00581 0.00706 Eigenvalues --- 0.00832 0.01060 0.01130 0.01533 0.01631 Eigenvalues --- 0.01816 0.01971 0.01998 0.02075 0.02093 Eigenvalues --- 0.02141 0.02153 0.02171 0.02187 0.02205 Eigenvalues --- 0.02206 0.02216 0.02217 0.02237 0.02249 Eigenvalues --- 0.02258 0.02270 0.02283 0.02347 0.02392 Eigenvalues --- 0.02512 0.02623 0.02662 0.03504 0.04505 Eigenvalues --- 0.04998 0.05105 0.05250 0.05443 0.05579 Eigenvalues --- 0.05643 0.05806 0.06406 0.06561 0.07493 Eigenvalues --- 0.08005 0.08149 0.08612 0.09923 0.13140 Eigenvalues --- 0.15075 0.15487 0.15783 0.15900 0.15986 Eigenvalues --- 0.15999 0.16003 0.16007 0.16008 0.16020 Eigenvalues --- 0.16104 0.16157 0.16328 0.17239 0.18440 Eigenvalues --- 0.19805 0.20578 0.21102 0.21780 0.22082 Eigenvalues --- 0.22427 0.22823 0.23398 0.23544 0.23831 Eigenvalues --- 0.23931 0.24355 0.24914 0.24981 0.25030 Eigenvalues --- 0.25206 0.25666 0.25819 0.25971 0.26501 Eigenvalues --- 0.27346 0.29225 0.29640 0.30477 0.31852 Eigenvalues --- 0.33236 0.33522 0.34138 0.34501 0.34514 Eigenvalues --- 0.34593 0.34911 0.35046 0.35337 0.35402 Eigenvalues --- 0.35430 0.35463 0.35535 0.35609 0.35852 Eigenvalues --- 0.35914 0.36062 0.36161 0.36688 0.38828 Eigenvalues --- 0.39431 0.40647 0.41631 0.42561 0.42784 Eigenvalues --- 0.44397 0.45177 0.45663 0.46530 0.46845 Eigenvalues --- 0.47136 0.47593 0.47888 0.48251 0.48984 Eigenvalues --- 0.49744 0.50466 0.51138 0.53445 0.53816 Eigenvalues --- 0.54564 0.55395 0.57545 0.58686 0.61852 Eigenvalues --- 0.63291 0.79575 1.28026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.94079264D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63018807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 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0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.047313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989583 7.932669 6.655194 2 9 0 -2.048458 10.786317 2.831777 3 9 0 2.369591 9.510064 -0.033301 4 8 0 1.063261 8.401872 4.432475 5 7 0 1.116152 11.122838 5.115053 6 7 0 2.082048 10.826804 6.007292 7 7 0 2.796592 12.409265 4.554809 8 7 0 -0.504008 7.371627 6.474171 9 7 0 3.790334 4.335384 11.992553 10 6 0 3.063899 11.625431 5.630498 11 6 0 1.562593 12.059149 4.254261 12 6 0 -0.124552 10.393509 5.118203 13 6 0 -0.076256 9.167881 4.167953 14 6 0 -1.366544 8.305735 4.350765 15 6 0 -1.345540 7.084251 3.427066 16 6 0 -1.491307 7.859258 5.778579 17 6 0 -2.204448 7.262037 8.025263 18 6 0 -0.879867 7.033831 7.754590 19 6 0 3.001854 4.797985 11.275752 20 6 0 0.115779 6.469314 8.673838 21 6 0 -0.119555 6.404977 10.053564 22 6 0 0.820888 5.856428 10.908800 23 6 0 2.028329 5.364739 10.395350 24 6 0 2.278100 5.434418 9.019397 25 6 0 1.328988 5.981812 8.171415 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163764 9.344269 1.971470 28 6 0 1.277960 9.821955 0.674980 29 6 0 0.301313 10.612541 0.089006 30 6 0 -0.827807 10.929816 0.836433 31 6 0 -0.939405 10.449642 2.130134 32 1 0 4.007929 11.647186 6.157378 33 1 0 0.960232 12.445479 3.443390 34 1 0 0.944307 8.018632 5.319624 35 1 0 -2.230678 8.930536 4.106708 36 1 0 -2.751807 7.052578 8.932901 37 1 0 -1.038866 6.806170 10.468500 38 1 0 0.634325 5.812763 11.976572 39 1 0 3.215019 5.056842 8.623776 40 1 0 1.516962 6.032207 7.104687 41 1 0 1.949475 8.739802 2.406817 42 1 0 0.429798 10.968726 -0.926755 43 1 0 -1.624431 11.544365 0.431893 44 1 0 -0.941878 11.060917 4.837139 45 1 0 -0.279923 10.058421 6.145527 46 1 0 -0.449783 6.490514 3.621308 47 1 0 -2.227578 6.459932 3.592032 48 1 0 -1.333186 7.398116 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646094 4.234455 4.783068 0.000000 5 N 5.422755 3.916804 5.538745 2.805774 0.000000 6 N 5.875138 5.210242 6.189123 3.065660 1.347844 7 N 7.611265 5.392337 5.444120 4.367905 2.189211 8 N 2.554530 5.226133 7.428167 2.772410 4.306240 9 N 9.348536 12.634312 13.168788 9.007110 10.026006 10 C 7.164575 5.888390 6.085676 3.978585 2.076536 11 C 6.596562 4.084514 5.052946 3.695506 1.347943 12 C 4.077558 3.013877 5.791305 2.418210 1.439193 13 C 4.024872 2.879980 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884653 2.433079 3.831968 15 C 3.720686 3.814939 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938068 4.229664 17 C 1.715597 6.278311 9.534983 4.988514 5.865279 18 C 2.543125 6.299274 8.794427 4.084572 5.260344 19 C 8.189818 11.518095 12.267768 7.973493 9.028503 20 C 3.982412 7.579585 9.494213 4.756223 5.943145 21 C 4.703172 8.664354 10.843536 6.081389 6.940755 22 C 6.076482 9.888137 11.639463 6.962817 7.835162 23 C 6.764797 10.159791 11.227508 6.761022 7.865705 24 C 6.291200 9.254651 9.928272 5.596559 6.996581 25 C 4.975422 7.937389 8.991595 4.461723 5.984714 26 C 5.246043 2.374825 3.619987 2.348882 3.001184 27 C 6.417179 3.624639 2.345338 2.637188 3.612159 28 C 7.585795 4.080052 1.338132 4.022623 4.629549 29 C 7.818347 3.615856 2.346953 4.932884 5.117178 30 C 6.893051 2.343497 3.604925 4.785202 4.703490 31 C 5.569072 1.354863 4.063583 3.674889 3.686224 32 H 7.937924 6.962797 6.750996 4.709397 3.118294 33 H 6.803101 3.489857 4.763437 4.164092 2.137323 34 H 4.155314 4.775574 5.736689 0.973682 3.115682 35 H 2.840151 2.258889 6.215947 3.351961 4.126041 36 H 2.453375 7.187435 10.614176 6.052205 6.789999 37 H 4.428950 8.670663 11.367341 6.587777 7.206741 38 H 6.778183 10.749923 12.685354 7.987544 8.689620 39 H 7.116374 9.699398 9.771945 5.778087 7.315237 40 H 4.911492 7.319259 7.985821 3.600260 5.480312 41 H 6.564638 4.511350 2.593063 2.236708 3.702409 42 H 8.854139 4.505729 2.586262 5.975898 6.082621 43 H 7.323760 2.552230 4.506329 5.753574 5.442469 44 H 4.157446 2.306816 6.090333 3.354826 2.077632 45 H 3.481501 3.826028 6.745260 2.735479 2.035653 46 H 4.211279 4.651134 5.515679 2.569160 5.112910 47 H 3.483184 4.396326 6.601538 3.912429 5.936566 48 H 4.615699 3.492193 4.898575 3.310918 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321052 0.000000 9 N 8.993338 11.022482 7.623167 0.000000 10 C 1.320533 1.357555 5.615744 9.703001 0.000000 11 C 2.204910 1.317445 5.583162 11.157981 2.082320 12 C 2.418121 3.593573 3.333827 9.964130 3.456341 13 C 3.285342 4.348503 2.954343 9.976367 4.247253 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693210 6.839944 3.174210 10.358621 6.702282 16 C 4.650538 6.370733 1.302456 8.884081 5.912349 17 C 5.929066 7.971726 2.304212 7.761578 7.247730 18 C 5.119827 7.256048 1.376535 6.859498 6.414658 19 C 8.059118 10.156023 6.478417 1.161681 8.859276 20 C 5.473974 7.709485 2.456998 5.391649 6.673744 21 C 6.385290 8.648219 3.727503 4.830126 7.546591 22 C 7.093655 9.338965 4.870022 3.507948 8.134676 23 C 7.006575 9.183000 5.080943 2.591387 7.935520 24 C 6.179728 8.297582 4.239231 3.512034 7.101462 25 C 5.359522 7.519698 2.858688 4.834257 6.427800 26 C 4.036593 4.305303 4.417426 11.320626 4.632356 27 C 4.396478 4.328276 5.191059 11.506950 4.711974 28 C 5.485420 4.904435 6.542945 12.825831 5.567698 29 C 6.184095 5.421994 7.205720 13.902172 6.274229 30 C 5.934277 5.399199 6.674552 13.757644 6.213880 31 C 4.929887 4.865885 5.341760 12.530837 5.446234 32 H 2.098706 2.148565 6.224012 9.357300 1.081327 33 H 3.232983 2.146807 6.088810 12.119048 3.143459 34 H 3.106955 4.826339 1.961941 8.135980 4.195033 35 H 5.080124 6.129909 3.319106 10.934100 6.133264 36 H 6.794861 8.868287 3.346603 7.716490 8.101807 37 H 6.768159 9.004285 4.069457 5.634597 7.966443 38 H 7.928985 10.162273 5.831147 3.484723 8.942180 39 H 6.435998 8.413661 4.879569 3.492871 7.220035 40 H 4.950936 6.986143 2.505178 5.651430 5.987521 41 H 4.163721 4.335486 4.943162 10.708595 4.467764 42 H 7.129592 6.142020 8.281595 14.906473 7.096993 43 H 6.733347 6.106712 7.428069 14.660762 7.000893 44 H 3.250876 3.984207 4.059860 10.900760 4.122419 45 H 2.487655 4.185904 2.716079 9.138263 3.728527 46 H 5.559362 6.814835 2.986324 9.628131 6.538361 47 H 6.593628 7.846259 3.479742 10.549773 7.670557 48 H 6.047749 6.848025 4.177146 11.314921 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954072 2.511768 1.501186 2.480221 17 C 7.171007 4.752166 4.800030 3.910668 4.681105 18 C 6.593310 4.336873 4.250168 3.666145 4.352799 19 C 10.202809 8.888179 8.893344 8.907449 9.258980 20 C 7.271326 5.300906 5.255676 4.925310 5.481078 21 C 8.272316 6.345566 6.501995 6.139200 6.773103 22 C 9.127254 7.416871 7.563703 7.334288 7.885258 23 C 9.096428 7.600770 7.594316 7.530712 7.930744 24 C 8.191796 6.751639 6.558829 6.582098 6.864902 25 C 7.234134 5.558593 5.305983 5.221482 5.556736 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569422 3.558453 2.528498 3.625198 3.677370 28 C 4.230520 4.694245 3.802969 4.775324 4.685270 29 C 4.586158 5.051946 4.343663 5.125007 5.128704 30 C 4.320989 4.372155 3.842951 4.418888 4.665598 31 C 3.655465 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175454 6.581345 7.545503 33 H 1.081482 2.862226 3.513111 4.834739 5.836063 34 H 4.224103 2.612100 1.920590 2.522132 3.114201 35 H 4.919237 2.756660 2.168322 1.093923 2.157348 36 H 8.097498 5.711061 5.859848 4.948265 5.682676 37 H 8.542725 6.506201 6.797146 6.307357 7.053592 38 H 9.975625 8.282291 8.528556 8.268694 8.867389 39 H 8.417569 7.205677 6.898368 7.057240 7.205198 40 H 6.667161 5.065732 4.582052 4.589948 4.777615 41 H 3.818480 3.793144 2.718168 3.868246 3.826079 42 H 5.414349 6.097515 5.427263 6.178235 6.098913 43 H 5.003261 5.053277 4.690700 5.090460 5.379727 44 H 2.758367 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178380 2.733829 4.167884 46 H 5.954828 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739580 10.265880 6.742932 27 C 4.873267 7.233876 6.554314 10.517459 7.367861 28 C 6.129252 8.526840 7.908902 11.857000 8.750576 29 C 6.570030 8.971560 8.541869 12.893614 9.534154 30 C 5.856053 8.187003 7.939918 12.698230 9.067047 31 C 4.508418 6.820096 6.580715 11.450637 7.731525 32 H 6.688308 7.830208 6.908304 8.609384 6.949226 33 H 5.700576 7.607683 7.159493 11.135452 7.986566 34 H 2.483597 4.219903 3.197891 7.076831 3.786502 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827946 2.745142 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407052 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761165 4.026020 2.677763 4.596302 2.148630 41 H 4.897255 7.141835 6.286031 9.762348 6.913256 42 H 7.636814 10.040788 9.621038 13.913831 10.607294 43 H 6.494981 8.736934 8.632565 13.583278 9.834334 44 H 3.382129 5.117588 4.973207 9.809846 6.076324 45 H 2.537404 3.880332 3.478097 8.047451 4.408018 46 H 2.758995 4.803011 4.190965 8.565569 5.084129 47 H 2.698369 4.505268 4.412774 9.441852 5.596084 48 H 3.433132 5.713489 5.405728 10.231495 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012622 9.050684 9.006037 7.897754 6.689885 27 C 8.695206 9.599920 9.356596 8.136458 7.054980 28 C 10.079019 10.984780 10.719861 9.480509 8.422935 29 C 10.824655 11.830406 11.693705 10.510591 9.371505 30 C 10.292293 11.397808 11.423681 10.334745 9.106946 31 C 8.933769 10.062864 10.147782 9.108609 7.848834 32 H 7.726393 8.140400 7.832519 7.055632 6.582517 33 H 9.019314 9.958281 9.980354 9.054480 8.016808 34 H 5.113304 5.994101 5.829344 4.705899 3.525525 35 H 6.797087 8.064158 8.390534 7.529039 6.155326 36 H 2.933262 4.254304 5.276103 5.284495 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258634 9.048275 8.672597 7.399985 6.420444 42 H 11.903655 12.898407 12.733815 11.531293 10.414152 43 H 11.011563 12.169544 12.280102 11.238613 9.978220 44 H 7.040248 8.188963 8.494839 7.714728 6.486258 45 H 5.352208 6.446495 6.739412 6.015315 4.828205 46 H 6.441296 7.424568 7.300415 6.139710 4.911850 47 H 6.796924 7.949368 8.099218 7.128050 5.817947 48 H 7.831935 8.930468 8.926169 7.808711 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611147 5.560084 6.390687 7.185724 7.225746 33 H 3.025401 3.438820 3.827261 3.878882 3.505786 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280631 8.309337 9.596965 10.010463 9.180825 37 H 8.314889 9.137453 10.505983 11.136357 10.479777 38 H 10.029706 10.623272 12.008907 12.824312 12.346042 39 H 8.121719 8.175748 9.467938 10.592345 10.558360 40 H 5.868473 6.119185 7.467291 8.466229 8.293101 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109528 5.407955 46 H 3.322214 3.670070 4.771210 5.480183 5.254126 47 H 4.008766 4.737807 5.665791 5.992549 5.434386 48 H 2.662393 3.192077 3.949806 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490679 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822241 4.808064 0.000000 35 H 2.807475 7.106732 4.793404 3.518986 0.000000 36 H 7.816808 8.631800 8.543849 5.258355 5.204848 37 H 9.100172 8.215311 9.227696 5.649245 6.812176 38 H 10.996800 8.904195 10.812693 7.019751 8.936638 39 H 9.407917 7.081275 9.301206 4.984551 8.066289 40 H 7.091801 6.215328 7.405748 2.731349 5.606513 41 H 3.368342 5.172700 3.973050 3.164631 4.516601 42 H 3.389504 7.965442 4.643310 6.927122 6.047157 43 H 2.133472 8.032137 4.069595 6.551269 4.550154 44 H 2.775165 5.156290 2.734515 3.611922 2.594814 45 H 4.087952 4.572743 3.812817 2.518252 3.038808 46 H 4.258876 7.272833 6.122206 2.676361 3.059560 47 H 4.440081 8.507064 6.783141 3.933824 2.523645 48 H 3.086976 7.800571 5.644992 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313644 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754568 4.294941 4.956053 2.478379 0.000000 41 H 8.218184 8.812483 10.093433 7.335965 5.439496 42 H 11.075724 12.220298 13.896821 11.572401 9.489742 43 H 9.680613 11.114264 13.085597 11.515866 9.207519 44 H 6.009816 7.058648 8.999946 8.226015 6.039503 45 H 4.786937 5.462713 7.270663 6.585752 4.512116 46 H 5.816207 6.879731 8.452518 6.364815 4.026420 47 H 5.399160 6.987040 8.883120 7.543803 5.152016 48 H 6.713369 8.115236 9.923413 8.071526 5.684145 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925578 4.483948 0.000000 45 H 4.548288 7.165859 6.054861 1.776249 0.000000 46 H 3.505812 6.443052 6.090449 4.754891 4.373842 47 H 4.904111 6.914500 6.016787 4.936839 4.823155 48 H 3.546363 5.176248 4.590450 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085611844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711458065 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000858 -0.000000606 2 9 -0.000000058 -0.000000335 -0.000000247 3 9 0.000000729 0.000000855 0.000000447 4 8 0.000000236 0.000000259 0.000000043 5 7 -0.000000604 0.000000218 0.000000277 6 7 -0.000000539 0.000000326 0.000000581 7 7 -0.000000790 0.000000553 0.000000759 8 7 0.000000132 -0.000000262 -0.000000273 9 7 -0.000000206 0.000000300 0.000000324 10 6 -0.000000705 0.000000657 0.000000600 11 6 -0.000000453 0.000000424 0.000000445 12 6 -0.000000405 -0.000000119 0.000000017 13 6 0.000000095 -0.000000036 -0.000000023 14 6 0.000000245 -0.000000338 -0.000000276 15 6 0.000000689 -0.000000219 -0.000000405 16 6 0.000000048 -0.000000393 -0.000000414 17 6 -0.000000186 -0.000000733 -0.000000580 18 6 -0.000000129 -0.000000455 -0.000000212 19 6 -0.000000280 0.000000228 0.000000129 20 6 -0.000000114 -0.000000283 -0.000000164 21 6 -0.000000320 -0.000000454 -0.000000191 22 6 -0.000000314 -0.000000309 -0.000000132 23 6 -0.000000158 0.000000021 0.000000098 24 6 0.000000067 0.000000174 0.000000209 25 6 0.000000120 0.000000024 0.000000003 26 6 0.000000256 0.000000145 0.000000047 27 6 0.000000461 0.000000433 0.000000175 28 6 0.000000545 0.000000561 0.000000237 29 6 0.000000490 0.000000369 0.000000162 30 6 0.000000301 0.000000074 -0.000000062 31 6 0.000000133 -0.000000037 -0.000000126 32 1 -0.000000843 0.000000760 0.000000866 33 1 -0.000000524 0.000000281 0.000000433 34 1 0.000000116 0.000000143 0.000000119 35 1 0.000000141 -0.000000450 -0.000000438 36 1 -0.000000277 -0.000000947 -0.000000653 37 1 -0.000000506 -0.000000674 -0.000000383 38 1 -0.000000554 -0.000000404 -0.000000171 39 1 0.000000213 0.000000434 0.000000255 40 1 0.000000269 0.000000157 -0.000000003 41 1 0.000000498 0.000000575 0.000000306 42 1 0.000000585 0.000000478 0.000000207 43 1 0.000000215 -0.000000076 -0.000000124 44 1 -0.000000458 -0.000000235 -0.000000048 45 1 -0.000000473 -0.000000203 0.000000050 46 1 0.000000790 -0.000000046 -0.000000281 47 1 0.000000790 -0.000000437 -0.000000598 48 1 0.000000795 -0.000000146 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000947 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 26 30 31 34 DE= -2.73D-12 DEPred=-1.05D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 1.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00043 0.00330 0.00413 0.00491 0.00599 Eigenvalues --- 0.00871 0.01069 0.01193 0.01584 0.01622 Eigenvalues --- 0.01821 0.01967 0.02016 0.02071 0.02100 Eigenvalues --- 0.02140 0.02150 0.02178 0.02194 0.02204 Eigenvalues --- 0.02208 0.02216 0.02224 0.02239 0.02251 Eigenvalues --- 0.02264 0.02271 0.02286 0.02339 0.02383 Eigenvalues --- 0.02536 0.02621 0.02716 0.03515 0.04426 Eigenvalues --- 0.05060 0.05105 0.05244 0.05430 0.05587 Eigenvalues --- 0.05652 0.05820 0.06428 0.06852 0.07794 Eigenvalues --- 0.08106 0.08395 0.08687 0.09959 0.13125 Eigenvalues --- 0.15033 0.15194 0.15819 0.15935 0.15974 Eigenvalues --- 0.15998 0.16003 0.16008 0.16011 0.16021 Eigenvalues --- 0.16099 0.16129 0.16201 0.17414 0.18283 Eigenvalues --- 0.19767 0.20005 0.21188 0.21909 0.22092 Eigenvalues --- 0.22429 0.22780 0.23302 0.23534 0.23762 Eigenvalues --- 0.23968 0.24386 0.24849 0.24942 0.25011 Eigenvalues --- 0.25420 0.25851 0.25940 0.26264 0.26432 Eigenvalues --- 0.27351 0.29094 0.29402 0.31016 0.32349 Eigenvalues --- 0.33339 0.33938 0.34350 0.34502 0.34543 Eigenvalues --- 0.34599 0.34909 0.35070 0.35237 0.35414 Eigenvalues --- 0.35426 0.35460 0.35540 0.35599 0.35840 Eigenvalues --- 0.35938 0.36023 0.36126 0.37607 0.38876 Eigenvalues --- 0.39770 0.41082 0.41652 0.41989 0.42635 Eigenvalues --- 0.44337 0.45224 0.45660 0.46618 0.46812 Eigenvalues --- 0.47200 0.47667 0.47851 0.48295 0.49062 Eigenvalues --- 0.49835 0.50384 0.50989 0.51747 0.53694 Eigenvalues --- 0.54577 0.55695 0.57349 0.58598 0.62704 Eigenvalues --- 0.65264 0.77387 1.26671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.84301652D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.29377501D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00000 -0.00000 2.16073 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24340 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 0.00000 0.00000 0.00000 0.00000 1.17170 D6 -0.94569 -0.00000 0.00000 0.00000 0.00000 -0.94569 D7 -3.04305 -0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00000 0.00001 0.00001 3.06966 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 0.00000 0.00000 -0.00000 -0.00000 -3.06207 D13 0.08158 0.00000 0.00000 -0.00001 -0.00001 0.08157 D14 -1.59786 0.00000 0.00000 -0.00000 -0.00000 -1.59786 D15 2.54297 0.00000 0.00000 -0.00000 -0.00000 2.54297 D16 0.49279 0.00000 0.00000 -0.00000 -0.00000 0.49279 D17 1.44374 0.00000 0.00000 0.00000 0.00000 1.44374 D18 -0.69862 0.00000 0.00000 0.00000 0.00000 -0.69861 D19 -2.74880 -0.00000 0.00000 0.00000 0.00000 -2.74879 D20 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 -0.00000 0.00000 0.00000 0.00000 -3.13645 D24 0.00853 0.00000 0.00000 -0.00000 -0.00000 0.00853 D25 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13521 D26 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01338 0.00000 0.00000 0.00000 0.00000 0.01338 D29 -3.14087 0.00000 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-0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.245522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989583 7.932686 6.655199 2 9 0 -2.048458 10.786318 2.831777 3 9 0 2.369587 9.510056 -0.033304 4 8 0 1.063258 8.401868 4.432474 5 7 0 1.116157 11.122833 5.115052 6 7 0 2.082049 10.826796 6.007294 7 7 0 2.796603 12.409256 4.554817 8 7 0 -0.504012 7.371628 6.474171 9 7 0 3.790340 4.335387 11.992544 10 6 0 3.063902 11.625422 5.630507 11 6 0 1.562604 12.059143 4.254263 12 6 0 -0.124550 10.393509 5.118200 13 6 0 -0.076258 9.167880 4.167952 14 6 0 -1.366546 8.305736 4.350766 15 6 0 -1.345544 7.084249 3.427071 16 6 0 -1.491310 7.859264 5.778580 17 6 0 -2.204450 7.262052 8.025267 18 6 0 -0.879870 7.033837 7.754592 19 6 0 3.001859 4.797989 11.275746 20 6 0 0.115777 6.469318 8.673838 21 6 0 -0.119569 6.404947 10.053562 22 6 0 0.820877 5.856399 10.908795 23 6 0 2.028333 5.364743 10.395346 24 6 0 2.278114 5.434454 9.019397 25 6 0 1.329000 5.981847 8.171417 26 6 0 0.036603 9.654004 2.730891 27 6 0 1.163760 9.344263 1.971467 28 6 0 1.277956 9.821949 0.674977 29 6 0 0.301311 10.612536 0.089004 30 6 0 -0.827808 10.929814 0.836432 31 6 0 -0.939406 10.449640 2.130133 32 1 0 4.007930 11.647174 6.157392 33 1 0 0.960249 12.445474 3.443387 34 1 0 0.944303 8.018629 5.319623 35 1 0 -2.230680 8.930536 4.106707 36 1 0 -2.751809 7.052603 8.932908 37 1 0 -1.038891 6.806112 10.468499 38 1 0 0.634305 5.812708 11.976564 39 1 0 3.215043 5.056904 8.623777 40 1 0 1.516983 6.032267 7.104692 41 1 0 1.949470 8.739795 2.406813 42 1 0 0.429795 10.968720 -0.926758 43 1 0 -1.624432 11.544363 0.431892 44 1 0 -0.941873 11.060920 4.837135 45 1 0 -0.279923 10.058424 6.145524 46 1 0 -0.449790 6.490509 3.621317 47 1 0 -2.227584 6.459934 3.592035 48 1 0 -1.333185 7.398111 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862868 0.000000 3 F 8.714635 5.418178 0.000000 4 O 4.646090 4.234455 4.783069 0.000000 5 N 5.422747 3.916807 5.538745 2.805772 0.000000 6 N 5.875125 5.210243 6.189128 3.065659 1.347843 7 N 7.611256 5.392347 5.444130 4.367907 2.189211 8 N 2.554529 5.226132 7.428168 2.772410 4.306239 9 N 9.348539 12.634308 13.168780 9.007103 10.025995 10 C 7.164563 5.888396 6.085688 3.978588 2.076536 11 C 6.596556 4.084522 5.052949 3.695506 1.347943 12 C 4.077552 3.013876 5.791304 2.418210 1.439193 13 C 4.024868 2.879979 4.873376 1.398299 2.478042 14 C 2.843207 2.987577 5.884653 2.433077 3.831968 15 C 3.720688 3.814942 5.626805 2.923916 5.021893 16 C 1.737433 4.190670 7.170051 2.938067 4.229661 17 C 1.715597 6.278306 9.534983 4.988513 5.865272 18 C 2.543125 6.299272 8.794428 4.084571 5.260340 19 C 8.189821 11.518090 12.267761 7.973487 9.028492 20 C 3.982413 7.579583 9.494213 4.756221 5.943140 21 C 4.703174 8.664365 10.843545 6.081399 6.940774 22 C 6.076484 9.888145 11.639469 6.962823 7.835175 23 C 6.764799 10.159787 11.227503 6.761017 7.865696 24 C 6.291202 9.254638 9.928257 5.596542 6.996549 25 C 4.975424 7.937375 8.991581 4.461706 5.984680 26 C 5.246039 2.374825 3.619987 2.348882 3.001186 27 C 6.417176 3.624638 2.345338 2.637188 3.612160 28 C 7.585793 4.080052 1.338132 4.022624 4.629550 29 C 7.818343 3.615856 2.346953 4.932884 5.117181 30 C 6.893046 2.343497 3.604925 4.785202 4.703493 31 C 5.569067 1.354863 4.063583 3.674888 3.686227 32 H 7.937909 6.962803 6.751012 4.709400 3.118294 33 H 6.803099 3.489868 4.763433 4.164091 2.137324 34 H 4.155311 4.775573 5.736690 0.973682 3.115680 35 H 2.840149 2.258889 6.215946 3.351961 4.126044 36 H 2.453374 7.187429 10.614176 6.052203 6.789989 37 H 4.428953 8.670686 11.367361 6.587797 7.206782 38 H 6.778185 10.749937 12.685366 7.987556 8.689646 39 H 7.116376 9.699376 9.771919 5.778061 7.315187 40 H 4.911494 7.319233 7.985796 3.600225 5.480254 41 H 6.564636 4.511350 2.593063 2.236709 3.702409 42 H 8.854135 4.505729 2.586262 5.975899 6.082624 43 H 7.323755 2.552230 4.506329 5.753573 5.442472 44 H 4.157442 2.306816 6.090330 3.354826 2.077633 45 H 3.481492 3.826025 6.745260 2.735480 2.035652 46 H 4.211278 4.651139 5.515687 2.569160 5.112911 47 H 3.483190 4.396326 6.601539 3.912427 5.936566 48 H 4.615703 3.492198 4.898573 3.310912 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321050 0.000000 9 N 8.993323 11.022461 7.623166 0.000000 10 C 1.320534 1.357555 5.615741 9.702980 0.000000 11 C 2.204909 1.317446 5.583162 11.157967 2.082321 12 C 2.418119 3.593573 3.333829 9.964127 3.456341 13 C 3.285341 4.348507 2.954343 9.976363 4.247256 14 C 4.581772 5.849130 2.474949 10.037626 5.682159 15 C 5.693207 6.839949 3.174206 10.358614 6.702284 16 C 4.650532 6.370731 1.302456 8.884080 5.912345 17 C 5.929054 7.971716 2.304212 7.761583 7.247717 18 C 5.119819 7.256041 1.376535 6.859499 6.414649 19 C 8.059103 10.156003 6.478416 1.161681 8.859256 20 C 5.473965 7.709476 2.456998 5.391649 6.673733 21 C 6.385307 8.648236 3.727507 4.830126 7.546606 22 C 7.093667 9.338976 4.870025 3.507948 8.134686 23 C 7.006562 9.182983 5.080942 2.591387 7.935502 24 C 6.179689 8.297539 4.239227 3.512034 7.101416 25 C 5.359481 7.519657 2.858683 4.834257 6.427756 26 C 4.036596 4.305313 4.417426 11.320621 4.632365 27 C 4.396482 4.328285 5.191059 11.506943 4.711985 28 C 5.485425 4.904447 6.542945 12.825824 5.567710 29 C 6.184100 5.422008 7.205720 13.902165 6.274242 30 C 5.934281 5.399212 6.674551 13.757638 6.213891 31 C 4.929890 4.865896 5.341760 12.530832 5.446243 32 H 2.098706 2.148565 6.224007 9.357273 1.081327 33 H 3.232982 2.146808 6.088812 12.119035 3.143460 34 H 3.106953 4.826339 1.961941 8.135974 4.195033 35 H 5.080124 6.129916 3.319106 10.934098 6.133268 36 H 6.794845 8.868274 3.346603 7.716499 8.101791 37 H 6.768199 9.004325 4.069467 5.634596 7.966482 38 H 7.929011 10.162298 5.831151 3.484723 8.942205 39 H 6.435939 8.413596 4.879562 3.492871 7.219968 40 H 4.950867 6.986077 2.505168 5.651430 5.987450 41 H 4.163726 4.335493 4.943162 10.708587 4.467774 42 H 7.129598 6.142035 8.281595 14.906466 7.097007 43 H 6.733351 6.106726 7.428068 14.660756 7.000904 44 H 3.250875 3.984208 4.059863 10.900758 4.122419 45 H 2.487652 4.185902 2.716081 9.138262 3.728524 46 H 5.559359 6.814840 2.986317 9.628120 6.538364 47 H 6.593626 7.846263 3.479741 10.549771 7.670559 48 H 6.047746 6.848030 4.177142 11.314911 6.911497 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762069 2.547608 1.562548 0.000000 15 C 5.821611 3.911771 2.549806 1.531563 0.000000 16 C 5.411924 2.954071 2.511767 1.501186 2.480220 17 C 7.171001 4.752163 4.800028 3.910668 4.681105 18 C 6.593306 4.336873 4.250167 3.666145 4.352797 19 C 10.202796 8.888175 8.893340 8.907447 9.258974 20 C 7.271321 5.300905 5.255676 4.925309 5.481074 21 C 8.272334 6.345586 6.502006 6.139205 6.773098 22 C 9.127267 7.416886 7.563711 7.334291 7.885252 23 C 9.096417 7.600768 7.594313 7.530711 7.930739 24 C 8.191762 6.751619 6.558815 6.582092 6.864899 25 C 7.234100 5.558570 5.305967 5.221476 5.556735 26 C 3.230176 2.504412 1.521249 2.531926 2.999773 27 C 3.569427 3.558453 2.528498 3.625197 3.677371 28 C 4.230526 4.694244 3.802969 4.775324 4.685272 29 C 4.586166 5.051945 4.343663 5.125006 5.128707 30 C 4.320998 4.372154 3.842950 4.418887 4.665601 31 C 3.655473 3.097690 2.557467 3.116085 3.629443 32 H 3.125898 4.441732 5.175457 6.581345 7.545504 33 H 1.081482 2.862228 3.513113 4.834743 5.836068 34 H 4.224103 2.612102 1.920591 2.522130 3.114197 35 H 4.919244 2.756663 2.168322 1.093923 2.157347 36 H 8.097489 5.711055 5.859845 4.948265 5.682678 37 H 8.542766 6.506239 6.797169 6.307368 7.053588 38 H 9.975652 8.282316 8.528570 8.268700 8.867381 39 H 8.417515 7.205644 6.898345 7.057230 7.205196 40 H 6.667103 5.065690 4.582022 4.589936 4.777617 41 H 3.818483 3.793144 2.718168 3.868245 3.826079 42 H 5.414357 6.097514 5.427263 6.178234 6.098915 43 H 5.003271 5.053276 4.690699 5.090460 5.379730 44 H 2.758368 1.091994 2.186480 2.829831 4.238531 45 H 3.312802 1.091704 2.178380 2.733829 4.167884 46 H 5.954833 4.192833 2.758016 2.160460 1.092078 47 H 6.793764 4.714335 3.506118 2.173487 1.093150 48 H 5.798516 4.234341 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371080 0.000000 19 C 7.731675 6.613840 5.697838 0.000000 20 C 3.591267 2.536242 1.467994 4.229980 0.000000 21 C 4.719341 3.032382 2.501764 3.717440 1.401131 22 C 5.973004 4.409444 3.771988 2.451850 2.422368 23 C 6.318627 5.208983 4.268149 1.429709 2.800276 24 C 5.530927 4.941841 3.759072 2.453570 2.421994 25 C 4.147832 3.761057 2.481840 3.719790 1.400701 26 C 3.852794 6.226891 5.739579 10.265874 6.742931 27 C 4.873267 7.233874 6.554314 10.517453 7.367860 28 C 6.129252 8.526839 7.908902 11.856994 8.750575 29 C 6.570029 8.971558 8.541869 12.893608 9.534153 30 C 5.856052 8.187000 7.939917 12.698224 9.067046 31 C 4.508416 6.820093 6.580714 11.450632 7.731524 32 H 6.688303 7.830192 6.908292 8.609358 6.949211 33 H 5.700578 7.607681 7.159493 11.135441 7.986563 34 H 2.483596 4.219901 3.197890 7.076826 3.786500 35 H 2.118833 4.259066 4.327727 9.790431 5.694045 36 H 3.491324 1.080408 2.211998 6.608848 2.937752 37 H 4.827955 2.745139 2.728083 4.583871 2.160439 38 H 6.864519 5.076600 4.648540 2.669479 3.407052 39 H 6.172368 5.881479 4.629477 2.673093 3.406299 40 H 3.761158 4.026027 2.677763 4.596302 2.148630 41 H 4.897255 7.141834 6.286031 9.762342 6.913255 42 H 7.636813 10.040786 9.621038 13.913825 10.607293 43 H 6.494979 8.736931 8.632564 13.583273 9.834332 44 H 3.382130 5.117586 4.973208 9.809844 6.076325 45 H 2.537402 3.880326 3.478097 8.047450 4.408019 46 H 2.758992 4.803009 4.190960 8.565558 5.084122 47 H 2.698371 4.505272 4.412775 9.441851 5.596084 48 H 3.433132 5.713490 5.405726 10.231486 6.524688 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012632 9.050691 9.006033 7.897739 6.689869 27 C 8.695216 9.599927 9.356592 8.136443 7.054964 28 C 10.079029 10.984787 10.719857 9.480494 8.422921 29 C 10.824665 11.830413 11.693701 10.510576 9.371490 30 C 10.292304 11.397816 11.423677 10.334730 9.106932 31 C 8.933779 10.062871 10.147778 9.108594 7.848819 32 H 7.726404 8.140405 7.832496 7.055580 6.582468 33 H 9.019334 9.958296 9.980345 9.054450 8.016777 34 H 5.113314 5.994107 5.829340 4.705883 3.525507 35 H 6.797094 8.064163 8.390534 7.529033 6.155319 36 H 2.933260 4.254306 5.276111 5.284507 4.287119 37 H 1.085477 2.134141 3.389802 3.870900 3.400427 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258644 9.048281 8.672592 7.399969 6.420429 42 H 11.903666 12.898414 12.733810 11.531278 10.414137 43 H 11.011574 12.169551 12.280098 11.238598 9.978206 44 H 7.040269 8.188980 8.494838 7.714710 6.486238 45 H 5.352230 6.446513 6.739412 6.015297 4.828183 46 H 6.441285 7.424556 7.300405 6.139705 4.911847 47 H 6.796918 7.949362 8.099217 7.128056 5.817955 48 H 7.831931 8.930462 8.926161 7.808704 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381248 2.725466 2.394185 1.384443 32 H 5.611156 5.560096 6.390702 7.185739 7.225759 33 H 3.025405 3.438819 3.827259 3.878885 3.505793 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031457 4.988178 5.038059 4.081649 36 H 7.280628 8.309335 9.596963 10.010460 9.180821 37 H 8.314912 9.137474 10.506004 11.136379 10.479799 38 H 10.029719 10.623284 12.008920 12.824325 12.346055 39 H 8.121694 8.175722 9.467913 10.592320 10.558336 40 H 5.868444 6.119156 7.467265 8.466204 8.293075 41 H 2.144730 1.082704 2.149708 3.405266 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948754 4.877115 4.928621 4.004476 45 H 3.453037 4.474036 5.692960 6.109526 5.407953 46 H 3.322219 3.670076 4.771217 5.480191 5.254132 47 H 4.008765 4.737807 5.665791 5.992549 5.434386 48 H 2.662392 3.192074 3.949806 4.272454 3.887373 31 32 33 34 35 31 C 0.000000 32 H 6.490688 0.000000 33 H 3.052323 4.158301 0.000000 34 H 4.430691 4.822240 4.808063 0.000000 35 H 2.807474 7.106735 4.793413 3.518986 0.000000 36 H 7.816804 8.631780 8.543844 5.258354 5.204846 37 H 9.100195 8.215347 9.227739 5.649264 6.812190 38 H 10.996814 8.904218 10.812721 7.019761 8.936646 39 H 9.407894 7.081199 9.301156 4.984527 8.066279 40 H 7.091774 6.215252 7.405696 2.731312 5.606501 41 H 3.368342 5.172712 3.973047 3.164632 4.516600 42 H 3.389504 7.965459 4.643312 6.927123 6.047156 43 H 2.133472 8.032150 4.069605 6.551268 4.550153 44 H 2.775163 5.156289 2.734518 3.611924 2.594819 45 H 4.087950 4.572740 3.812818 2.518255 3.038809 46 H 4.258882 7.272835 6.122212 2.676358 3.059560 47 H 4.440081 8.507065 6.783146 3.933823 2.523643 48 H 3.086980 7.800573 5.644998 3.769878 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313630 0.000000 38 H 4.718786 2.461848 0.000000 39 H 6.299341 4.955672 4.297980 0.000000 40 H 4.754581 4.294942 4.956053 2.478379 0.000000 41 H 8.218184 8.812503 10.093444 7.335938 5.439468 42 H 11.075721 12.220320 13.896834 11.572376 9.489717 43 H 9.680607 11.114286 13.085611 11.515842 9.207494 44 H 6.009811 7.058687 8.999973 8.225984 6.039465 45 H 4.786929 5.462754 7.270691 6.585722 4.512074 46 H 5.816205 6.879720 8.452504 6.364812 4.026423 47 H 5.399166 6.987030 8.883109 7.543813 5.152033 48 H 6.713371 8.115235 9.923406 8.071519 5.684140 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925575 4.483946 0.000000 45 H 4.548289 7.165857 6.054859 1.776248 0.000000 46 H 3.505817 6.443060 6.090456 4.754894 4.373842 47 H 4.904110 6.914500 6.016786 4.936842 4.823155 48 H 3.546357 5.176250 4.590455 4.427826 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735363 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5089973300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4715819524 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000028 -0.000002 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000643 -0.000000826 -0.000000459 2 9 -0.000000047 -0.000000334 -0.000000265 3 9 0.000000679 0.000000864 0.000000489 4 8 0.000000439 0.000000401 -0.000000124 5 7 -0.000000660 0.000001033 -0.000000483 6 7 0.000000099 0.000000225 0.000001692 7 7 -0.000001847 0.000000863 0.000000436 8 7 0.000000166 -0.000000203 0.000000045 9 7 0.000000217 0.000000075 0.000000697 10 6 -0.000001005 0.000000038 0.000000389 11 6 0.000000294 0.000000329 0.000000172 12 6 -0.000000787 -0.000000549 -0.000000077 13 6 0.000000316 -0.000000190 0.000000080 14 6 0.000000053 -0.000000646 -0.000000147 15 6 0.000000774 -0.000000202 -0.000000536 16 6 0.000000361 -0.000000452 -0.000000514 17 6 0.000000495 -0.000000845 -0.000000621 18 6 -0.000000202 -0.000000586 0.000000072 19 6 -0.000000592 0.000000385 -0.000000125 20 6 -0.000000226 -0.000000312 0.000000023 21 6 -0.000000239 -0.000000343 -0.000000762 22 6 -0.000000544 -0.000000204 -0.000000219 23 6 -0.000000187 0.000000012 0.000000154 24 6 -0.000000050 0.000000235 0.000000009 25 6 -0.000000353 0.000000196 0.000000120 26 6 0.000000509 0.000000294 0.000000005 27 6 0.000000528 0.000000417 0.000000142 28 6 0.000000495 0.000000513 0.000000202 29 6 0.000000492 0.000000354 0.000000227 30 6 0.000000346 0.000000064 -0.000000115 31 6 -0.000000082 0.000000066 -0.000000231 32 1 -0.000000735 0.000000762 0.000000909 33 1 -0.000000397 0.000000214 0.000000834 34 1 -0.000000011 0.000000188 0.000000150 35 1 0.000000010 -0.000000216 -0.000000523 36 1 -0.000000229 -0.000000956 -0.000000748 37 1 -0.000000347 -0.000000715 -0.000000458 38 1 -0.000000508 -0.000000405 -0.000000085 39 1 0.000000333 0.000000363 0.000000231 40 1 0.000000286 0.000000089 0.000000093 41 1 0.000000509 0.000000593 0.000000324 42 1 0.000000600 0.000000484 0.000000212 43 1 0.000000217 -0.000000067 -0.000000109 44 1 -0.000000362 -0.000000168 -0.000000102 45 1 -0.000000503 -0.000000293 0.000000157 46 1 0.000000806 -0.000000011 -0.000000257 47 1 0.000000758 -0.000000409 -0.000000549 48 1 0.000000773 -0.000000122 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001076 RMS 0.000000162 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 DE= 3.37D-11 DEPred=-2.25D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00167 0.00281 0.00413 0.00505 0.00596 Eigenvalues --- 0.00803 0.01051 0.01144 0.01566 0.01624 Eigenvalues --- 0.01803 0.01895 0.01989 0.02015 0.02077 Eigenvalues --- 0.02100 0.02141 0.02154 0.02186 0.02204 Eigenvalues --- 0.02206 0.02213 0.02218 0.02235 0.02247 Eigenvalues --- 0.02254 0.02272 0.02284 0.02368 0.02434 Eigenvalues --- 0.02483 0.02605 0.02682 0.03513 0.04449 Eigenvalues --- 0.05031 0.05111 0.05257 0.05350 0.05561 Eigenvalues --- 0.05650 0.05840 0.06418 0.07020 0.07316 Eigenvalues --- 0.08001 0.08146 0.08646 0.09922 0.12784 Eigenvalues --- 0.14160 0.15231 0.15768 0.15862 0.15979 Eigenvalues --- 0.15993 0.16004 0.16007 0.16010 0.16019 Eigenvalues --- 0.16066 0.16127 0.16198 0.16808 0.18242 Eigenvalues --- 0.19781 0.19981 0.21483 0.21794 0.22112 Eigenvalues --- 0.22374 0.22817 0.23125 0.23549 0.23783 Eigenvalues --- 0.23935 0.24298 0.24809 0.24926 0.25010 Eigenvalues --- 0.25349 0.25755 0.25858 0.26035 0.26583 Eigenvalues --- 0.27346 0.29212 0.29328 0.30914 0.31906 Eigenvalues --- 0.32946 0.33419 0.33884 0.34509 0.34538 Eigenvalues --- 0.34598 0.34906 0.35043 0.35365 0.35401 Eigenvalues --- 0.35435 0.35464 0.35535 0.35613 0.35863 Eigenvalues --- 0.35953 0.36114 0.36146 0.37825 0.39037 Eigenvalues --- 0.39245 0.40747 0.41677 0.42614 0.42661 Eigenvalues --- 0.44475 0.44989 0.45651 0.46461 0.46685 Eigenvalues --- 0.47140 0.47466 0.47856 0.48271 0.48845 Eigenvalues --- 0.49481 0.49769 0.50520 0.52086 0.53591 Eigenvalues --- 0.54258 0.55148 0.57284 0.58469 0.61998 Eigenvalues --- 0.64500 0.77134 1.27443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.39792383D-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= 1.67393615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 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Maximum Force 0.000001 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=-2.202416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932673 6.655200 2 9 0 -2.048457 10.786320 2.831775 3 9 0 2.369593 9.510060 -0.033298 4 8 0 1.063257 8.401864 4.432472 5 7 0 1.116157 11.122830 5.115050 6 7 0 2.082059 10.826794 6.007284 7 7 0 2.796593 12.409260 4.554802 8 7 0 -0.504012 7.371628 6.474173 9 7 0 3.790341 4.335397 11.992553 10 6 0 3.063906 11.625422 5.630486 11 6 0 1.562594 12.059144 4.254259 12 6 0 -0.124549 10.393504 5.118203 13 6 0 -0.076258 9.167876 4.167952 14 6 0 -1.366549 8.305735 4.350767 15 6 0 -1.345552 7.084252 3.427067 16 6 0 -1.491311 7.859260 5.778581 17 6 0 -2.204450 7.262041 8.025267 18 6 0 -0.879869 7.033832 7.754593 19 6 0 3.001860 4.797995 11.275752 20 6 0 0.115777 6.469315 8.673839 21 6 0 -0.119567 6.404951 10.053563 22 6 0 0.820878 5.856405 10.908798 23 6 0 2.028332 5.364745 10.395351 24 6 0 2.278112 5.434449 9.019400 25 6 0 1.328998 5.981840 8.171419 26 6 0 0.036605 9.654005 2.730892 27 6 0 1.163763 9.344264 1.971470 28 6 0 1.277962 9.821953 0.674981 29 6 0 0.301320 10.612544 0.089008 30 6 0 -0.827801 10.929820 0.836434 31 6 0 -0.939403 10.449642 2.130133 32 1 0 4.007940 11.647176 6.157361 33 1 0 0.960226 12.445478 3.443395 34 1 0 0.944300 8.018625 5.319622 35 1 0 -2.230681 8.930541 4.106712 36 1 0 -2.751809 7.052585 8.932906 37 1 0 -1.038889 6.806119 10.468498 38 1 0 0.634306 5.812720 11.976567 39 1 0 3.215041 5.056895 8.623781 40 1 0 1.516980 6.032253 7.104694 41 1 0 1.949472 8.739795 2.406817 42 1 0 0.429808 10.968731 -0.926752 43 1 0 -1.624423 11.544373 0.431894 44 1 0 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6.278315 9.534984 4.988514 5.865278 18 C 2.543126 6.299278 8.794428 4.084573 5.260344 19 C 8.189820 11.518094 12.267760 7.973489 9.028492 20 C 3.982412 7.579588 9.494212 4.756223 5.943143 21 C 4.703171 8.664366 10.843541 6.081397 6.940772 22 C 6.076481 9.888146 11.639466 6.962823 7.835173 23 C 6.764798 10.159791 11.227503 6.761019 7.865697 24 C 6.291202 9.254644 9.928259 5.596546 6.996554 25 C 4.975424 7.937381 8.991583 4.461710 5.984687 26 C 5.246047 2.374825 3.619987 2.348882 3.001182 27 C 6.417183 3.624639 2.345338 2.637186 3.612155 28 C 7.585800 4.080052 1.338132 4.022622 4.629544 29 C 7.818353 3.615856 2.346952 4.932883 5.117172 30 C 6.893058 2.343497 3.604925 4.785202 4.703486 31 C 5.569077 1.354863 4.063583 3.674889 3.686224 32 H 7.937932 6.962796 6.750978 4.709400 3.118294 33 H 6.803097 3.489851 4.763443 4.164098 2.137321 34 H 4.155313 4.775574 5.736688 0.973682 3.115682 35 H 2.840154 2.258890 6.215951 3.351961 4.126040 36 H 2.453373 7.187439 10.614177 6.052205 6.789998 37 H 4.428949 8.670684 11.367355 6.587793 7.206776 38 H 6.778182 10.749937 12.685362 7.987555 8.689641 39 H 7.116376 9.699384 9.771923 5.778067 7.315195 40 H 4.911495 7.319243 7.985801 3.600234 5.480266 41 H 6.564641 4.511351 2.593062 2.236706 3.702405 42 H 8.854146 4.505729 2.586261 5.975897 6.082614 43 H 7.323768 2.552230 4.506329 5.753574 5.442465 44 H 4.157448 2.306821 6.090331 3.354826 2.077632 45 H 3.481502 3.826033 6.745257 2.735479 2.035654 46 H 4.211281 4.651132 5.515680 2.569159 5.112910 47 H 3.483185 4.396326 6.601545 3.912429 5.936566 48 H 4.615699 3.492187 4.898583 3.310919 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340959 6.321053 0.000000 9 N 8.993326 11.022475 7.623168 0.000000 10 C 1.320533 1.357555 5.615747 9.702993 0.000000 11 C 2.204910 1.317445 5.583161 11.157971 2.082320 12 C 2.418124 3.593572 3.333824 9.964121 3.456342 13 C 3.285344 4.348505 2.954342 9.976363 4.247254 14 C 4.581777 5.849128 2.474950 10.037629 5.682160 15 C 5.693212 6.839946 3.174213 10.358627 6.702284 16 C 4.650541 6.370734 1.302456 8.884081 5.912353 17 C 5.929070 7.971726 2.304212 7.761580 7.247734 18 C 5.119831 7.256050 1.376536 6.859499 6.414663 19 C 8.059107 10.156017 6.478417 1.161681 8.859269 20 C 5.473975 7.709487 2.456998 5.391650 6.673747 21 C 6.385313 8.648242 3.727505 4.830126 7.546617 22 C 7.093672 9.338984 4.870024 3.507948 8.134698 23 C 7.006568 9.182997 5.080943 2.591387 7.935517 24 C 6.179698 8.297557 4.239229 3.512035 7.101434 25 C 5.359492 7.519673 2.858685 4.834258 6.427773 26 C 4.036591 4.305301 4.417427 11.320622 4.632353 27 C 4.396471 4.328272 5.191060 11.506944 4.711967 28 C 5.485411 4.904427 6.542946 12.825824 5.567686 29 C 6.184087 5.421982 7.205721 13.902166 6.274216 30 C 5.934273 5.399188 6.674554 13.757640 6.213871 31 C 4.929887 4.865880 5.341762 12.530834 5.446230 32 H 2.098706 2.148565 6.224017 9.357293 1.081327 33 H 3.232982 2.146806 6.088807 12.119038 3.143458 34 H 3.106958 4.826346 1.961938 8.135978 4.195039 35 H 5.080125 6.129906 3.319107 10.934100 6.133264 36 H 6.794865 8.868287 3.346602 7.716494 8.101812 37 H 6.768203 9.004327 4.069463 5.634596 7.966490 38 H 7.929014 10.162304 5.831149 3.484723 8.942215 39 H 6.435949 8.413618 4.879565 3.492872 7.219986 40 H 4.950883 6.986099 2.505173 5.651430 5.987471 41 H 4.163713 4.335484 4.943162 10.708588 4.467757 42 H 7.129581 6.142004 8.281597 14.906466 7.096977 43 H 6.733343 6.106699 7.428072 14.660758 7.000883 44 H 3.250879 3.984203 4.059857 10.900751 4.122418 45 H 2.487660 4.185905 2.716074 9.138253 3.728531 46 H 5.559363 6.814838 2.986329 9.628140 6.538364 47 H 6.593630 7.846260 3.479745 10.549781 7.670559 48 H 6.047750 6.848025 4.177149 11.314928 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411924 2.954070 2.511768 1.501186 2.480222 17 C 7.171005 4.752165 4.800030 3.910668 4.681106 18 C 6.593309 4.336872 4.250168 3.666146 4.352802 19 C 10.202801 8.888170 8.893340 8.907449 9.258986 20 C 7.271324 5.300902 5.255676 4.925310 5.481081 21 C 8.272333 6.345578 6.502003 6.139204 6.773104 22 C 9.127267 7.416879 7.563709 7.334291 7.885260 23 C 9.096422 7.600763 7.594314 7.530713 7.930749 24 C 8.191771 6.751618 6.558818 6.582095 6.864910 25 C 7.234109 5.558570 5.305970 5.221479 5.556744 26 C 3.230168 2.504412 1.521250 2.531930 2.999774 27 C 3.569421 3.558452 2.528498 3.625201 3.677374 28 C 4.230516 4.694243 3.802969 4.775328 4.685275 29 C 4.586151 5.051944 4.343664 5.125012 5.128710 30 C 4.320982 4.372156 3.842952 4.418893 4.665602 31 C 3.655461 3.097693 2.557470 3.116089 3.629441 32 H 3.125897 4.441734 5.175456 6.581348 7.545506 33 H 1.081481 2.862222 3.513112 4.834737 5.836063 34 H 4.224107 2.612098 1.920589 2.522129 3.114200 35 H 4.919233 2.756658 2.168321 1.093923 2.157349 36 H 8.097496 5.711059 5.859847 4.948264 5.682677 37 H 8.542760 6.506228 6.797164 6.307364 7.053591 38 H 9.975649 8.282307 8.528566 8.268698 8.867389 39 H 8.417529 7.205645 6.898349 7.057235 7.205208 40 H 6.667119 5.065695 4.582029 4.589942 4.777628 41 H 3.818481 3.793142 2.718167 3.868249 3.826083 42 H 5.414340 6.097513 5.427263 6.178240 6.098919 43 H 5.003253 5.053277 4.690701 5.090465 5.379731 44 H 2.758363 1.091995 2.186480 2.829828 4.238527 45 H 3.312802 1.091705 2.178380 2.733829 4.167884 46 H 5.954829 4.192830 2.758011 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234338 2.812093 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371078 0.000000 19 C 7.731676 6.613837 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032379 2.501762 3.717440 1.401130 22 C 5.973003 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800276 24 C 5.530928 4.941837 3.759071 2.453571 2.421994 25 C 4.147833 3.761054 2.481839 3.719790 1.400701 26 C 3.852797 6.226895 5.739582 10.265876 6.742932 27 C 4.873269 7.233876 6.554315 10.517454 7.367860 28 C 6.129255 8.526842 7.908903 11.856994 8.750576 29 C 6.570033 8.971563 8.541872 12.893609 9.534154 30 C 5.856058 8.187007 7.939922 12.698226 9.067049 31 C 4.508421 6.820099 6.580719 11.450634 7.731527 32 H 6.688314 7.830215 6.908312 8.609379 6.949233 33 H 5.700573 7.607677 7.159490 11.135443 7.986562 34 H 2.483595 4.219901 3.197890 7.076829 3.786501 35 H 2.118835 4.259067 4.327729 9.790432 5.694045 36 H 3.491324 1.080408 2.211996 6.608843 2.937749 37 H 4.827951 2.745137 2.728080 4.583871 2.160437 38 H 6.864517 5.076597 4.648538 2.669479 3.407051 39 H 6.172370 5.881476 4.629477 2.673093 3.406299 40 H 3.761162 4.026025 2.677764 4.596302 2.148630 41 H 4.897257 7.141834 6.286031 9.762342 6.913254 42 H 7.636819 10.040792 9.621041 13.913825 10.607295 43 H 6.494986 8.736939 8.632570 13.583275 9.834336 44 H 3.382128 5.117587 4.973205 9.809838 6.076320 45 H 2.537402 3.880329 3.478095 8.047441 4.408013 46 H 2.758997 4.803015 4.190971 8.565577 5.084135 47 H 2.698371 4.505270 4.412778 9.441860 5.596088 48 H 3.433132 5.713490 5.405731 10.231501 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785719 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012631 9.050690 9.006034 7.897743 6.689874 27 C 8.695213 9.599925 9.356592 8.136446 7.054967 28 C 10.079027 10.984784 10.719857 9.480496 8.422924 29 C 10.824663 11.830412 11.693702 10.510579 9.371494 30 C 10.292303 11.397816 11.423679 10.334735 9.106937 31 C 8.933779 10.062871 10.147781 9.108599 7.848824 32 H 7.726424 8.140427 7.832518 7.055604 6.582491 33 H 9.019326 9.958290 9.980347 9.054457 8.016784 34 H 5.113312 5.994107 5.829342 4.705888 3.525512 35 H 6.797091 8.064161 8.390535 7.529036 6.155323 36 H 2.933257 4.254302 5.276106 5.284501 4.287113 37 H 1.085476 2.134140 3.389801 3.870899 3.400425 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870547 3.404781 2.154416 1.084848 2.148793 40 H 3.393084 3.871265 3.396391 2.145412 1.084335 41 H 8.258640 9.048278 8.672592 7.399971 6.420431 42 H 11.903664 12.898412 12.733811 11.531281 10.414141 43 H 11.011574 12.169551 12.280101 11.238604 9.978212 44 H 7.040259 8.188970 8.494832 7.714708 6.486237 45 H 5.352221 6.446503 6.739404 6.015292 4.828180 46 H 6.441298 7.424571 7.300423 6.139722 4.911863 47 H 6.796921 7.949367 8.099224 7.128063 5.817960 48 H 7.831937 8.930471 8.926174 7.808719 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611143 5.560074 6.390673 7.185708 7.225735 33 H 3.025403 3.438826 3.827265 3.878881 3.505782 34 H 3.193728 3.607714 4.993596 5.873768 5.631552 35 H 2.748975 4.031460 4.988182 5.038065 4.081655 36 H 7.280632 8.309337 9.596966 10.010466 9.180829 37 H 8.314907 9.137469 10.505999 11.136374 10.479796 38 H 10.029717 10.623281 12.008917 12.824322 12.346054 39 H 8.121700 8.175727 9.467917 10.592325 10.558342 40 H 5.868453 6.119163 7.467272 8.466211 8.293084 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144764 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715345 3.948754 4.877116 4.928623 4.004479 45 H 3.453038 4.474035 5.692959 6.109527 5.407956 46 H 3.322213 3.670070 4.771211 5.480185 5.254126 47 H 4.008768 4.737811 5.665797 5.992556 5.434392 48 H 2.662393 3.192083 3.949813 4.272458 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052313 4.158299 0.000000 34 H 4.430691 4.822248 4.808067 0.000000 35 H 2.807477 7.106733 4.793398 3.518984 0.000000 36 H 7.816811 8.631808 8.543842 5.258353 5.204848 37 H 9.100192 8.215365 9.227725 5.649260 6.812185 38 H 10.996812 8.904237 10.812712 7.019760 8.936643 39 H 9.407900 7.081223 9.301169 4.984533 8.066283 40 H 7.091784 6.215278 7.405710 2.731322 5.606508 41 H 3.368342 5.172691 3.973058 3.164630 4.516603 42 H 3.389504 7.965423 4.643308 6.927121 6.047162 43 H 2.133472 8.032126 4.069587 6.551268 4.550159 44 H 2.775167 5.156290 2.734506 3.611920 2.594811 45 H 4.087954 4.572748 3.812813 2.518249 3.038806 46 H 4.258874 7.272836 6.122207 2.676361 3.059560 47 H 4.440084 8.507068 6.783140 3.933823 2.523647 48 H 3.086974 7.800572 5.644992 3.769884 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313630 0.000000 38 H 4.718783 2.461848 0.000000 39 H 6.299335 4.955671 4.297980 0.000000 40 H 4.754576 4.294940 4.956053 2.478378 0.000000 41 H 8.218184 8.812497 10.093441 7.335943 5.439474 42 H 11.075727 12.220316 13.896831 11.572381 9.489724 43 H 9.680617 11.114284 13.085609 11.515849 9.207504 44 H 6.009815 7.058675 8.999961 8.225985 6.039470 45 H 4.786934 5.462742 7.270679 6.585719 4.512076 46 H 5.816210 6.879731 8.452520 6.364829 4.026438 47 H 5.399162 6.987031 8.883115 7.543820 5.152038 48 H 6.713369 8.115236 9.923414 8.071535 5.684155 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925577 4.483949 0.000000 45 H 4.548285 7.165857 6.054863 1.776250 0.000000 46 H 3.505813 6.443054 6.090450 4.754889 4.373841 47 H 4.904115 6.914509 6.016793 4.936838 4.823154 48 H 3.546369 5.176256 4.590452 4.427819 4.729058 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086444268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712290439 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000018 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000000783 -0.000001045 2 9 -0.000000006 -0.000000402 -0.000000197 3 9 0.000000875 0.000000840 0.000000352 4 8 -0.000000072 0.000000139 0.000000376 5 7 -0.000000797 0.000000104 0.000000440 6 7 -0.000001035 0.000000308 0.000000083 7 7 -0.000000177 0.000000577 0.000000841 8 7 -0.000000224 -0.000000249 -0.000000162 9 7 -0.000000461 0.000000456 0.000000053 10 6 -0.000000434 0.000000767 0.000000752 11 6 -0.000000960 0.000000337 0.000000683 12 6 0.000000038 -0.000000185 0.000000189 13 6 0.000000194 0.000000344 -0.000000045 14 6 0.000000273 0.000000225 -0.000000569 15 6 0.000000562 -0.000000185 -0.000000247 16 6 0.000000013 -0.000000564 -0.000000167 17 6 -0.000000718 -0.000000880 -0.000000271 18 6 0.000000299 -0.000000271 -0.000000877 19 6 -0.000000061 0.000000047 0.000000395 20 6 -0.000000090 -0.000000267 -0.000000299 21 6 -0.000000475 -0.000000372 0.000000131 22 6 -0.000000167 -0.000000399 -0.000000043 23 6 -0.000000101 0.000000046 0.000000060 24 6 0.000000186 0.000000146 0.000000187 25 6 0.000000329 -0.000000237 -0.000000125 26 6 -0.000000108 -0.000000000 0.000000067 27 6 0.000000398 0.000000507 0.000000138 28 6 0.000000530 0.000000560 0.000000404 29 6 0.000000560 0.000000396 0.000000011 30 6 0.000000200 0.000000049 0.000000077 31 6 0.000000399 -0.000000067 0.000000120 32 1 -0.000000895 0.000000759 0.000000888 33 1 -0.000000585 0.000000349 0.000000097 34 1 0.000000383 0.000000070 0.000000026 35 1 0.000000264 -0.000000729 -0.000000326 36 1 -0.000000276 -0.000000951 -0.000000551 37 1 -0.000000621 -0.000000573 -0.000000336 38 1 -0.000000577 -0.000000392 -0.000000167 39 1 0.000000124 0.000000466 0.000000291 40 1 0.000000257 0.000000251 -0.000000032 41 1 0.000000453 0.000000569 0.000000285 42 1 0.000000512 0.000000459 0.000000177 43 1 0.000000232 -0.000000113 -0.000000152 44 1 -0.000000509 -0.000000253 -0.000000010 45 1 -0.000000445 -0.000000082 -0.000000120 46 1 0.000000779 -0.000000102 -0.000000305 47 1 0.000000813 -0.000000494 -0.000000637 48 1 0.000000809 -0.000000222 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001045 RMS 0.000000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000122 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -3.14D-11 DEPred=-2.20D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00268 0.00286 0.00423 0.00530 0.00726 Eigenvalues --- 0.00805 0.01038 0.01161 0.01588 0.01622 Eigenvalues --- 0.01820 0.01980 0.02035 0.02072 0.02082 Eigenvalues --- 0.02141 0.02154 0.02179 0.02187 0.02203 Eigenvalues --- 0.02207 0.02218 0.02220 0.02236 0.02254 Eigenvalues --- 0.02255 0.02273 0.02285 0.02371 0.02436 Eigenvalues --- 0.02508 0.02629 0.02695 0.03531 0.04610 Eigenvalues --- 0.05065 0.05173 0.05303 0.05454 0.05589 Eigenvalues --- 0.05665 0.05987 0.06410 0.06907 0.07387 Eigenvalues --- 0.08017 0.08084 0.08735 0.09977 0.12975 Eigenvalues --- 0.15041 0.15518 0.15780 0.15874 0.15979 Eigenvalues --- 0.15993 0.16005 0.16007 0.16011 0.16018 Eigenvalues --- 0.16064 0.16136 0.16193 0.17204 0.18716 Eigenvalues --- 0.19808 0.20563 0.21688 0.22050 0.22114 Eigenvalues --- 0.22421 0.22880 0.23526 0.23582 0.23850 Eigenvalues --- 0.23962 0.24206 0.24887 0.25013 0.25118 Eigenvalues --- 0.25442 0.25676 0.25902 0.25990 0.26605 Eigenvalues --- 0.27430 0.29265 0.29512 0.30931 0.31737 Eigenvalues --- 0.33226 0.33509 0.34039 0.34511 0.34531 Eigenvalues --- 0.34605 0.34900 0.35031 0.35398 0.35412 Eigenvalues --- 0.35463 0.35523 0.35556 0.35632 0.35873 Eigenvalues --- 0.35968 0.36065 0.36480 0.36998 0.39187 Eigenvalues --- 0.39435 0.41013 0.41764 0.42655 0.43793 Eigenvalues --- 0.44613 0.45317 0.45665 0.46597 0.46853 Eigenvalues --- 0.47193 0.47562 0.47927 0.48244 0.49024 Eigenvalues --- 0.49496 0.50394 0.51113 0.52202 0.53866 Eigenvalues --- 0.54222 0.55569 0.57445 0.58414 0.61870 Eigenvalues --- 0.64679 0.80174 1.28093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.15915983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.68490035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 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Maximum Force 0.000001 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=-1.243534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989583 7.932666 6.655192 2 9 0 -2.048459 10.786319 2.831781 3 9 0 2.369587 9.510067 -0.033303 4 8 0 1.063263 8.401873 4.432474 5 7 0 1.116153 11.122839 5.115052 6 7 0 2.082050 10.826805 6.007292 7 7 0 2.796597 12.409256 4.554800 8 7 0 -0.504007 7.371627 6.474172 9 7 0 3.790333 4.335387 11.992556 10 6 0 3.063903 11.625426 5.630492 11 6 0 1.562597 12.059144 4.254255 12 6 0 -0.124550 10.393509 5.118204 13 6 0 -0.076254 9.167882 4.167953 14 6 0 -1.366542 8.305736 4.350766 15 6 0 -1.345539 7.084251 3.427066 16 6 0 -1.491305 7.859258 5.778579 17 6 0 -2.204450 7.262033 8.025261 18 6 0 -0.879867 7.033830 7.754591 19 6 0 3.001852 4.797987 11.275756 20 6 0 0.115778 6.469314 8.673839 21 6 0 -0.119560 6.404970 10.053565 22 6 0 0.820883 5.856423 10.908801 23 6 0 2.028328 5.364741 10.395353 24 6 0 2.278102 5.434425 9.019400 25 6 0 1.328990 5.981817 8.171418 26 6 0 0.036605 9.654009 2.730893 27 6 0 1.163762 9.344270 1.971469 28 6 0 1.277957 9.821958 0.674979 29 6 0 0.301310 10.612544 0.089007 30 6 0 -0.827810 10.929818 0.836436 31 6 0 -0.939406 10.449643 2.130136 32 1 0 4.007933 11.647179 6.157372 33 1 0 0.960237 12.445474 3.443384 34 1 0 0.944310 8.018634 5.319623 35 1 0 -2.230677 8.930536 4.106709 36 1 0 -2.751810 7.052574 8.932899 37 1 0 -1.038873 6.806158 10.468499 38 1 0 0.634317 5.812754 11.976572 39 1 0 3.215023 5.056854 8.623781 40 1 0 1.516967 6.032217 7.104690 41 1 0 1.949474 8.739804 2.406814 42 1 0 0.429793 10.968729 -0.926754 43 1 0 -1.624435 11.544367 0.431896 44 1 0 -0.941878 11.060916 4.837142 45 1 0 -0.279919 10.058421 6.145528 46 1 0 -0.449781 6.490514 3.621308 47 1 0 -2.227576 6.459933 3.592031 48 1 0 -1.333184 7.398118 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714635 5.418178 0.000000 4 O 4.646094 4.234455 4.783068 0.000000 5 N 5.422758 3.916802 5.538745 2.805774 0.000000 6 N 5.875140 5.210241 6.189124 3.065660 1.347844 7 N 7.611267 5.392336 5.444109 4.367898 2.189211 8 N 2.554530 5.226133 7.428169 2.772413 4.306242 9 N 9.348536 12.634311 13.168793 9.007111 10.026006 10 C 7.164578 5.888389 6.085671 3.978580 2.076536 11 C 6.596564 4.084513 5.052938 3.695501 1.347943 12 C 4.077560 3.013876 5.791305 2.418210 1.439193 13 C 4.024873 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987577 5.884653 2.433079 3.831968 15 C 3.720684 3.814940 5.626802 2.923918 5.021893 16 C 1.737434 4.190671 7.170051 2.938069 4.229665 17 C 1.715597 6.278309 9.534984 4.988517 5.865283 18 C 2.543125 6.299273 8.794429 4.084575 5.260348 19 C 8.189818 11.518093 12.267773 7.973495 9.028504 20 C 3.982412 7.579584 9.494217 4.756226 5.943148 21 C 4.703172 8.664354 10.843541 6.081394 6.940762 22 C 6.076482 9.888137 11.639469 6.962821 7.835167 23 C 6.764797 10.159790 11.227513 6.761024 7.865706 24 C 6.291200 9.254649 9.928276 5.596559 6.996579 25 C 4.975422 7.937387 8.991598 4.461724 5.984712 26 C 5.246042 2.374825 3.619987 2.348882 3.001183 27 C 6.417178 3.624639 2.345338 2.637188 3.612159 28 C 7.585794 4.080052 1.338132 4.022623 4.629549 29 C 7.818344 3.615856 2.346953 4.932884 5.117177 30 C 6.893048 2.343497 3.604925 4.785202 4.703489 31 C 5.569069 1.354863 4.063583 3.674889 3.686223 32 H 7.937926 6.962795 6.750991 4.709392 3.118294 33 H 6.803104 3.489857 4.763426 4.164087 2.137323 34 H 4.155316 4.775574 5.736689 0.973682 3.115681 35 H 2.840150 2.258888 6.215946 3.351961 4.126041 36 H 2.453374 7.187433 10.614177 6.052207 6.790003 37 H 4.428950 8.670664 11.367347 6.587783 7.206751 38 H 6.778183 10.749923 12.685361 7.987549 8.689627 39 H 7.116374 9.699396 9.771948 5.778086 7.315231 40 H 4.911492 7.319256 7.985822 3.600258 5.480306 41 H 6.564638 4.511350 2.593063 2.236708 3.702410 42 H 8.854136 4.505729 2.586262 5.975898 6.082620 43 H 7.323757 2.552230 4.506329 5.753573 5.442468 44 H 4.157445 2.306816 6.090334 3.354826 2.077633 45 H 3.481504 3.826028 6.745259 2.735478 2.035653 46 H 4.211276 4.651135 5.515680 2.569161 5.112911 47 H 3.483182 4.396326 6.601536 3.912429 5.936566 48 H 4.615697 3.492194 4.898572 3.310916 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321051 0.000000 9 N 8.993338 11.022481 7.623167 0.000000 10 C 1.320533 1.357555 5.615744 9.703000 0.000000 11 C 2.204910 1.317445 5.583162 11.157980 2.082320 12 C 2.418121 3.593573 3.333828 9.964129 3.456341 13 C 3.285341 4.348498 2.954344 9.976367 4.247250 14 C 4.581774 5.849123 2.474950 10.037628 5.682155 15 C 5.693209 6.839938 3.174211 10.358622 6.702278 16 C 4.650539 6.370732 1.302456 8.884080 5.912349 17 C 5.929070 7.971730 2.304212 7.761578 7.247734 18 C 5.119831 7.256050 1.376535 6.859498 6.414661 19 C 8.059119 10.156022 6.478416 1.161681 8.859276 20 C 5.473978 7.709487 2.456998 5.391649 6.673746 21 C 6.385298 8.648227 3.727503 4.830126 7.546599 22 C 7.093661 9.338972 4.870022 3.507949 8.134683 23 C 7.006577 9.183000 5.080942 2.591387 7.935521 24 C 6.179725 8.297576 4.239230 3.512033 7.101456 25 C 5.359519 7.519692 2.858687 4.834257 6.427795 26 C 4.036593 4.305297 4.417427 11.320627 4.632353 27 C 4.396479 4.328267 5.191061 11.506953 4.711970 28 C 5.485421 4.904426 6.542947 12.825834 5.567694 29 C 6.184096 5.421987 7.205721 13.902175 6.274226 30 C 5.934277 5.399194 6.674552 13.757645 6.213878 31 C 4.929887 4.865881 5.341761 12.530837 5.446232 32 H 2.098706 2.148565 6.224011 9.357298 1.081327 33 H 3.232983 2.146807 6.088810 12.119047 3.143459 34 H 3.106954 4.826333 1.961944 8.135981 4.195028 35 H 5.080124 6.129907 3.319106 10.934099 6.133263 36 H 6.794865 8.868293 3.346603 7.716491 8.101813 37 H 6.768171 9.004298 4.069458 5.634598 7.966456 38 H 7.928994 10.162283 5.831147 3.484724 8.942190 39 H 6.435991 8.413650 4.879568 3.492870 7.220024 40 H 4.950927 6.986131 2.505177 5.651429 5.987509 41 H 4.163723 4.335475 4.943164 10.708599 4.467759 42 H 7.129593 6.142013 8.281596 14.906476 7.096990 43 H 6.733347 6.106709 7.428069 14.660762 7.000891 44 H 3.250876 3.984210 4.059859 10.900757 4.122421 45 H 2.487653 4.185904 2.716079 9.138260 3.728526 46 H 5.559362 6.814829 2.986324 9.628132 6.538357 47 H 6.593628 7.846253 3.479743 10.549774 7.670554 48 H 6.047748 6.848017 4.177147 11.314922 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324557 1.551602 0.000000 14 C 4.762063 2.547607 1.562549 0.000000 15 C 5.821602 3.911770 2.549806 1.531563 0.000000 16 C 5.411924 2.954072 2.511768 1.501186 2.480221 17 C 7.171011 4.752168 4.800031 3.910668 4.681103 18 C 6.593312 4.336875 4.250169 3.666145 4.352799 19 C 10.202809 8.888178 8.893344 8.907449 9.258981 20 C 7.271328 5.300906 5.255678 4.925310 5.481078 21 C 8.272322 6.345570 6.501998 6.139201 6.773103 22 C 9.127259 7.416873 7.563706 7.334289 7.885258 23 C 9.096429 7.600770 7.594317 7.530712 7.930745 24 C 8.191792 6.751636 6.558829 6.582098 6.864904 25 C 7.234130 5.558590 5.305982 5.221482 5.556738 26 C 3.230164 2.504412 1.521249 2.531926 2.999772 27 C 3.569415 3.558454 2.528498 3.625197 3.677369 28 C 4.230513 4.694245 3.802969 4.775323 4.685269 29 C 4.586152 5.051945 4.343663 5.125006 5.128703 30 C 4.320985 4.372155 3.842950 4.418887 4.665597 31 C 3.655461 3.097691 2.557468 3.116084 3.629440 32 H 3.125897 4.441732 5.175451 6.581342 7.545498 33 H 1.081481 2.862227 3.513107 4.834736 5.836058 34 H 4.224099 2.612100 1.920590 2.522132 3.114202 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097503 5.711063 5.859849 4.948265 5.682675 37 H 8.542736 6.506207 6.797150 6.307358 7.053592 38 H 9.975633 8.282295 8.528559 8.268695 8.867388 39 H 8.417561 7.205672 6.898366 7.057240 7.205200 40 H 6.667152 5.065726 4.582049 4.589947 4.777618 41 H 3.818472 3.793145 2.718168 3.868245 3.826078 42 H 5.414343 6.097515 5.427263 6.178234 6.098912 43 H 5.003259 5.053276 4.690700 5.090459 5.379726 44 H 2.758371 1.091995 2.186480 2.829827 4.238528 45 H 3.312804 1.091704 2.178380 2.733830 4.167885 46 H 5.954824 4.192832 2.758014 2.160460 1.092078 47 H 6.793756 4.714333 3.506118 2.173487 1.093150 48 H 5.798506 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422367 23 C 6.318626 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759070 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852795 6.226894 5.739581 10.265881 6.742934 27 C 4.873267 7.233877 6.554316 10.517463 7.367864 28 C 6.129252 8.526841 7.908904 11.857004 8.750579 29 C 6.570029 8.971560 8.541870 12.893617 9.534155 30 C 5.856052 8.187002 7.939919 12.698231 9.067048 31 C 4.508417 6.820095 6.580716 11.450637 7.731525 32 H 6.688308 7.830212 6.908307 8.609384 6.949228 33 H 5.700576 7.607687 7.159496 11.135452 7.986568 34 H 2.483599 4.219906 3.197894 7.076832 3.786505 35 H 2.118834 4.259066 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745142 2.728080 4.583871 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407051 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761164 4.026020 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286034 9.762353 6.913260 42 H 7.636814 10.040787 9.621039 13.913835 10.607296 43 H 6.494980 8.736932 8.632565 13.583278 9.834334 44 H 3.382128 5.117588 4.973206 9.809844 6.076322 45 H 2.537405 3.880335 3.478099 8.047448 4.408018 46 H 2.758994 4.803010 4.190965 8.565570 5.084130 47 H 2.698369 4.505267 4.412774 9.441854 5.596085 48 H 3.433132 5.713488 5.405728 10.231496 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050687 9.006038 7.897754 6.689885 27 C 8.695210 9.599925 9.356600 8.136460 7.054981 28 C 10.079024 10.984784 10.719865 9.480511 8.422937 29 C 10.824658 11.830409 11.693708 10.510592 9.371506 30 C 10.292295 11.397810 11.423682 10.334745 9.106946 31 C 8.933770 10.062865 10.147783 9.108608 7.848833 32 H 7.726401 8.140407 7.832519 7.055625 6.582511 33 H 9.019320 9.958286 9.980355 9.054476 8.016804 34 H 5.113309 5.994105 5.829346 4.705899 3.525526 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254304 5.276104 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048280 8.672601 7.399988 6.420447 42 H 11.903658 12.898410 12.733818 11.531295 10.414153 43 H 11.011564 12.169545 12.280103 11.238613 9.978220 44 H 7.040249 8.188963 8.494837 7.714724 6.486253 45 H 5.352211 6.446497 6.739410 6.015310 4.828200 46 H 6.441296 7.424568 7.300416 6.139713 4.911853 47 H 6.796923 7.949368 8.099219 7.128053 5.817950 48 H 7.831935 8.930468 8.926170 7.808713 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560079 6.390683 7.185721 7.225744 33 H 3.025395 3.438811 3.827251 3.878874 3.505781 34 H 3.193729 3.607716 4.993597 5.873769 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081648 36 H 7.280631 8.309337 9.596965 10.010462 9.180823 37 H 8.314893 9.137458 10.505988 11.136360 10.479779 38 H 10.029709 10.623277 12.008912 12.824316 12.346044 39 H 8.121718 8.175749 9.467940 10.592346 10.558360 40 H 5.868471 6.119184 7.467292 8.466229 8.293099 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322214 3.670071 4.771210 5.480184 5.254126 47 H 4.008765 4.737806 5.665789 5.992547 5.434384 48 H 2.662391 3.192075 3.949804 4.272450 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822235 4.808060 0.000000 35 H 2.807473 7.106731 4.793404 3.518987 0.000000 36 H 7.816807 8.631806 8.543854 5.258359 5.204847 37 H 9.100175 8.215325 9.227707 5.649251 6.812177 38 H 10.996802 8.904207 10.812701 7.019755 8.936638 39 H 9.407916 7.081262 9.301198 4.984550 8.066288 40 H 7.091799 6.215314 7.405740 2.731346 5.606512 41 H 3.368342 5.172695 3.973042 3.164632 4.516600 42 H 3.389503 7.965439 4.643302 6.927122 6.047155 43 H 2.133472 8.032136 4.069592 6.551269 4.550152 44 H 2.775165 5.156291 2.734520 3.611921 2.594813 45 H 4.087952 4.572742 3.812819 2.518251 3.038810 46 H 4.258877 7.272829 6.122202 2.676362 3.059560 47 H 4.440080 8.507061 6.783137 3.933826 2.523645 48 H 3.086976 7.800565 5.644986 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718788 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812489 10.093439 7.335967 5.439497 42 H 11.075722 12.220302 13.896825 11.572402 9.489742 43 H 9.680610 11.114266 13.085598 11.515865 9.207518 44 H 6.009816 7.058651 8.999948 8.226009 6.039496 45 H 4.786940 5.462720 7.270666 6.585744 4.512107 46 H 5.816205 6.879730 8.452518 6.364818 4.026424 47 H 5.399158 6.987038 8.883119 7.543807 5.152021 48 H 6.713367 8.115236 9.923413 8.071528 5.684147 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433280 5.925578 4.483949 0.000000 45 H 4.548288 7.165858 6.054861 1.776249 0.000000 46 H 3.505813 6.443053 6.090450 4.754891 4.373842 47 H 4.904110 6.914498 6.016785 4.936838 4.823156 48 H 3.546360 5.176247 4.590450 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087465338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713311433 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000008 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000245 -0.000000876 -0.000000520 2 9 -0.000000084 -0.000000338 -0.000000262 3 9 0.000000742 0.000000846 0.000000431 4 8 0.000000319 0.000000198 0.000000086 5 7 -0.000000436 0.000000158 0.000000253 6 7 -0.000000479 0.000000323 0.000000433 7 7 -0.000000731 0.000000687 0.000000785 8 7 0.000000216 -0.000000193 -0.000000346 9 7 -0.000000249 0.000000297 0.000000347 10 6 -0.000000799 0.000000621 0.000000700 11 6 -0.000000545 0.000000304 0.000000531 12 6 -0.000000496 0.000000024 0.000000074 13 6 -0.000000005 -0.000000101 0.000000005 14 6 0.000000260 -0.000000455 -0.000000249 15 6 0.000000664 -0.000000309 -0.000000482 16 6 0.000000127 -0.000000425 -0.000000361 17 6 -0.000000078 -0.000000691 -0.000000574 18 6 -0.000000261 -0.000000442 -0.000000260 19 6 0.000000060 0.000000092 0.000000307 20 6 -0.000000126 -0.000000281 -0.000000184 21 6 -0.000000328 -0.000000423 -0.000000284 22 6 -0.000000492 -0.000000246 -0.000000070 23 6 -0.000000301 0.000000061 0.000000091 24 6 0.000000081 0.000000192 -0.000000030 25 6 0.000000072 0.000000066 -0.000000011 26 6 0.000000281 0.000000233 -0.000000049 27 6 0.000000412 0.000000435 0.000000246 28 6 0.000000549 0.000000562 0.000000173 29 6 0.000000465 0.000000388 0.000000170 30 6 0.000000313 0.000000069 -0.000000046 31 6 0.000000171 -0.000000037 -0.000000149 32 1 -0.000000813 0.000000773 0.000000870 33 1 -0.000000565 0.000000275 0.000000385 34 1 0.000000077 0.000000147 0.000000111 35 1 0.000000115 -0.000000370 -0.000000439 36 1 -0.000000255 -0.000000945 -0.000000671 37 1 -0.000000502 -0.000000693 -0.000000390 38 1 -0.000000526 -0.000000435 -0.000000108 39 1 0.000000269 0.000000418 0.000000271 40 1 0.000000277 0.000000141 0.000000043 41 1 0.000000531 0.000000559 0.000000323 42 1 0.000000604 0.000000480 0.000000188 43 1 0.000000205 -0.000000071 -0.000000123 44 1 -0.000000413 -0.000000215 -0.000000059 45 1 -0.000000505 -0.000000223 0.000000053 46 1 0.000000803 -0.000000031 -0.000000278 47 1 0.000000821 -0.000000398 -0.000000583 48 1 0.000000801 -0.000000149 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000945 RMS 0.000000411 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 0.000000047 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 23 24 25 26 27 29 30 31 33 35 36 37 DE= 4.37D-11 DEPred=-1.24D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00002 0.00312 0.00406 0.00482 0.00619 Eigenvalues --- 0.00797 0.01054 0.01122 0.01543 0.01611 Eigenvalues --- 0.01819 0.01965 0.02062 0.02072 0.02086 Eigenvalues --- 0.02141 0.02152 0.02187 0.02197 0.02203 Eigenvalues --- 0.02208 0.02215 0.02226 0.02237 0.02249 Eigenvalues --- 0.02261 0.02275 0.02281 0.02341 0.02485 Eigenvalues --- 0.02517 0.02590 0.02652 0.03375 0.04154 Eigenvalues --- 0.04631 0.04947 0.05223 0.05299 0.05534 Eigenvalues --- 0.05602 0.05681 0.06214 0.06408 0.07346 Eigenvalues --- 0.07843 0.08050 0.08656 0.09979 0.13140 Eigenvalues --- 0.15012 0.15577 0.15736 0.15911 0.15979 Eigenvalues --- 0.15998 0.16004 0.16008 0.16012 0.16026 Eigenvalues --- 0.16088 0.16109 0.16242 0.17337 0.18864 Eigenvalues --- 0.19572 0.20091 0.21076 0.22043 0.22180 Eigenvalues --- 0.22431 0.22872 0.23316 0.23517 0.23813 Eigenvalues --- 0.23888 0.24242 0.24573 0.24870 0.24950 Eigenvalues --- 0.25041 0.25707 0.25889 0.25953 0.26680 Eigenvalues --- 0.27385 0.29236 0.29699 0.30457 0.31868 Eigenvalues --- 0.33345 0.33552 0.34310 0.34512 0.34533 Eigenvalues --- 0.34675 0.34923 0.35055 0.35397 0.35411 Eigenvalues --- 0.35462 0.35507 0.35540 0.35601 0.35916 Eigenvalues --- 0.35984 0.36080 0.36323 0.36774 0.38979 Eigenvalues --- 0.39226 0.40485 0.41903 0.42626 0.43754 Eigenvalues --- 0.44253 0.45468 0.45702 0.46480 0.46812 Eigenvalues --- 0.47167 0.47678 0.48001 0.48208 0.49320 Eigenvalues --- 0.50019 0.50386 0.51263 0.53367 0.53800 Eigenvalues --- 0.54092 0.56368 0.57487 0.58948 0.61519 Eigenvalues --- 0.64945 0.72992 1.28130 Eigenvalue 1 is 2.04D-05 Eigenvector: D76 D75 D74 D73 D67 1 0.39078 0.38138 0.36308 0.35368 -0.17538 D63 D65 D19 D18 D68 1 -0.17249 -0.16867 -0.16231 -0.16185 -0.15109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.89329921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 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0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.208719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932636 6.655187 2 9 0 -2.048457 10.786322 2.831774 3 9 0 2.369592 9.510059 -0.033301 4 8 0 1.063254 8.401863 4.432470 5 7 0 1.116157 11.122825 5.115060 6 7 0 2.082050 10.826783 6.007300 7 7 0 2.796600 12.409254 4.554832 8 7 0 -0.504009 7.371634 6.474169 9 7 0 3.790346 4.335411 11.992556 10 6 0 3.063901 11.625414 5.630518 11 6 0 1.562602 12.059143 4.254278 12 6 0 -0.124552 10.393505 5.118202 13 6 0 -0.076260 9.167877 4.167951 14 6 0 -1.366552 8.305737 4.350763 15 6 0 -1.345558 7.084256 3.427059 16 6 0 -1.491312 7.859254 5.778576 17 6 0 -2.204453 7.262012 8.025255 18 6 0 -0.879868 7.033827 7.754585 19 6 0 3.001866 4.798007 11.275753 20 6 0 0.115782 6.469318 8.673834 21 6 0 -0.119548 6.404991 10.053562 22 6 0 0.820897 5.856448 10.908799 23 6 0 2.028337 5.364756 10.395349 24 6 0 2.278104 5.434425 9.019394 25 6 0 1.328989 5.981812 8.171411 26 6 0 0.036604 9.654007 2.730891 27 6 0 1.163762 9.344265 1.971469 28 6 0 1.277961 9.821953 0.674980 29 6 0 0.301319 10.612544 0.089006 30 6 0 -0.827801 10.929823 0.836433 31 6 0 -0.939402 10.449646 2.130132 32 1 0 4.007930 11.647164 6.157402 33 1 0 0.960243 12.445480 3.443408 34 1 0 0.944300 8.018627 5.319621 35 1 0 -2.230684 8.930544 4.106712 36 1 0 -2.751811 7.052539 8.932891 37 1 0 -1.038858 6.806189 10.468496 38 1 0 0.634338 5.812791 11.976572 39 1 0 3.215023 5.056847 8.623774 40 1 0 1.516961 6.032200 7.104682 41 1 0 1.949470 8.739795 2.406816 42 1 0 0.429807 10.968730 -0.926754 43 1 0 -1.624423 11.544374 0.431893 44 1 0 -0.941869 11.060920 4.837132 45 1 0 -0.279934 10.058419 6.145525 46 1 0 -0.449800 6.490517 3.621292 47 1 0 -2.227596 6.459939 3.592029 48 1 0 -1.333211 7.398126 2.380229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862895 0.000000 3 F 8.714643 5.418178 0.000000 4 O 4.646098 4.234456 4.783067 0.000000 5 N 5.422776 3.916811 5.538748 2.805773 0.000000 6 N 5.875154 5.210248 6.189127 3.065660 1.347844 7 N 7.611285 5.392348 5.444137 4.367912 2.189211 8 N 2.554531 5.226132 7.428163 2.772403 4.306223 9 N 9.348537 12.634311 13.168779 9.007106 10.025977 10 C 7.164591 5.888399 6.085691 3.978592 2.076535 11 C 6.596584 4.084524 5.052958 3.695511 1.347943 12 C 4.077581 3.013879 5.791304 2.418212 1.439193 13 C 4.024883 2.879981 4.873376 1.398299 2.478042 14 C 2.843209 2.987579 5.884656 2.433079 3.831968 15 C 3.720674 3.814934 5.626806 2.923921 5.021895 16 C 1.737436 4.190678 7.170052 2.938066 4.229663 17 C 1.715597 6.278323 9.534984 4.988514 5.865285 18 C 2.543125 6.299277 8.794423 4.084568 5.260334 19 C 8.189820 11.518093 12.267758 7.973488 9.028475 20 C 3.982412 7.579586 9.494206 4.756217 5.943126 21 C 4.703172 8.664351 10.843526 6.081380 6.940730 22 C 6.076482 9.888134 11.639453 6.962809 7.835134 23 C 6.764797 10.159789 11.227499 6.761016 7.865678 24 C 6.291200 9.254652 9.928264 5.596554 6.996559 25 C 4.975422 7.937391 8.991589 4.461719 5.984696 26 C 5.246055 2.374825 3.619988 2.348882 3.001186 27 C 6.417187 3.624639 2.345338 2.637187 3.612161 28 C 7.585805 4.080052 1.338132 4.022623 4.629553 29 C 7.818360 3.615857 2.346953 4.932883 5.117183 30 C 6.893067 2.343497 3.604925 4.785202 4.703495 31 C 5.569089 1.354863 4.063583 3.674889 3.686229 32 H 7.937938 6.962806 6.751012 4.709404 3.118294 33 H 6.803125 3.489868 4.763451 4.164097 2.137322 34 H 4.155317 4.775575 5.736689 0.973682 3.115674 35 H 2.840156 2.258891 6.215954 3.351962 4.126040 36 H 2.453375 7.187452 10.614177 6.052204 6.790010 37 H 4.428950 8.670657 11.367329 6.587766 7.206714 38 H 6.778184 10.749918 12.685343 7.987536 8.689589 39 H 7.116374 9.699400 9.771939 5.778085 7.315217 40 H 4.911492 7.319264 7.985817 3.600259 5.480301 41 H 6.564642 4.511351 2.593063 2.236706 3.702409 42 H 8.854152 4.505729 2.586262 5.975898 6.082626 43 H 7.323778 2.552230 4.506329 5.753573 5.442475 44 H 4.157483 2.306816 6.090325 3.354826 2.077631 45 H 3.481518 3.826024 6.745263 2.735487 2.035655 46 H 4.211268 4.651127 5.515673 2.569160 5.112909 47 H 3.483162 4.396325 6.601544 3.912429 5.936566 48 H 4.615687 3.492183 4.898585 3.310925 5.229922 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340936 6.321036 0.000000 9 N 8.993301 11.022441 7.623171 0.000000 10 C 1.320533 1.357555 5.615726 9.702957 0.000000 11 C 2.204909 1.317446 5.583148 11.157949 2.082320 12 C 2.418123 3.593572 3.333818 9.964119 3.456342 13 C 3.285342 4.348509 2.954336 9.976363 4.247258 14 C 4.581773 5.849131 2.474951 10.037633 5.682160 15 C 5.693211 6.839953 3.174219 10.358639 6.702289 16 C 4.650533 6.370734 1.302456 8.884083 5.912347 17 C 5.929068 7.971730 2.304212 7.761578 7.247731 18 C 5.119813 7.256036 1.376535 6.859500 6.414643 19 C 8.059081 10.155983 6.478420 1.161681 8.859233 20 C 5.473949 7.709462 2.456998 5.391651 6.673717 21 C 6.385258 8.648187 3.727501 4.830128 7.546554 22 C 7.093619 9.338928 4.870022 3.507950 8.134635 23 C 7.006540 9.182964 5.080944 2.591389 7.935480 24 C 6.179698 8.297554 4.239234 3.512036 7.101429 25 C 5.359498 7.519676 2.858692 4.834259 6.427775 26 C 4.036596 4.305313 4.417423 11.320622 4.632365 27 C 4.396481 4.328288 5.191055 11.506943 4.711986 28 C 5.485424 4.904451 6.542941 12.825823 5.567712 29 C 6.184101 5.422010 7.205717 13.902165 6.274243 30 C 5.934283 5.399212 6.674550 13.757639 6.213891 31 C 4.929892 4.865896 5.341758 12.530833 5.446244 32 H 2.098706 2.148565 6.223994 9.357248 1.081328 33 H 3.232983 2.146808 6.088799 12.119020 3.143460 34 H 3.106947 4.826337 1.961933 8.135976 4.195030 35 H 5.080121 6.129912 3.319105 10.934102 6.133265 36 H 6.794866 8.868295 3.346602 7.716486 8.101812 37 H 6.768125 9.004250 4.069452 5.634599 7.966404 38 H 7.928947 10.162231 5.831146 3.484723 8.942134 39 H 6.435971 8.413635 4.879573 3.492872 7.220006 40 H 4.950919 6.986131 2.505184 5.651432 5.987506 41 H 4.163722 4.335497 4.943156 10.708587 4.467775 42 H 7.129598 6.142036 8.281593 14.906466 7.097008 43 H 6.733353 6.106725 7.428068 14.660757 7.000904 44 H 3.250877 3.984201 4.059858 10.900754 4.122416 45 H 2.487661 4.185904 2.716069 9.138258 3.728530 46 H 5.559361 6.814841 2.986337 9.628155 6.538367 47 H 6.593626 7.846266 3.479751 10.549791 7.670561 48 H 6.047754 6.848039 4.177155 11.314941 6.911508 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324566 1.551603 0.000000 14 C 4.762070 2.547607 1.562549 0.000000 15 C 5.821613 3.911770 2.549807 1.531563 0.000000 16 C 5.411926 2.954074 2.511768 1.501186 2.480221 17 C 7.171014 4.752178 4.800034 3.910668 4.681100 18 C 6.593301 4.336872 4.250165 3.666145 4.352803 19 C 10.202778 8.888167 8.893339 8.907454 9.258997 20 C 7.271307 5.300898 5.255672 4.925311 5.481086 21 C 8.272289 6.345553 6.501987 6.139199 6.773111 22 C 9.127223 7.416858 7.563696 7.334288 7.885270 23 C 9.096400 7.600759 7.594311 7.530715 7.930758 24 C 8.191774 6.751632 6.558826 6.582102 6.864917 25 C 7.234117 5.558588 5.305980 5.221486 5.556749 26 C 3.230178 2.504412 1.521250 2.531929 2.999774 27 C 3.569433 3.558453 2.528498 3.625200 3.677374 28 C 4.230533 4.694245 3.802970 4.775327 4.685273 29 C 4.586171 5.051945 4.343664 5.125010 5.128706 30 C 4.321001 4.372155 3.842952 4.418891 4.665598 31 C 3.655475 3.097692 2.557469 3.116088 3.629440 32 H 3.125898 4.441734 5.175460 6.581347 7.545511 33 H 1.081482 2.862223 3.513116 4.834743 5.836070 34 H 4.224100 2.612099 1.920590 2.522133 3.114208 35 H 4.919240 2.756657 2.168322 1.093923 2.157349 36 H 8.097509 5.711076 5.859853 4.948266 5.682669 37 H 8.542695 6.506185 6.797135 6.307352 7.053596 38 H 9.975591 8.282276 8.528547 8.268694 8.867400 39 H 8.417549 7.205672 6.898367 7.057247 7.205215 40 H 6.667153 5.065732 4.582053 4.589955 4.777630 41 H 3.818489 3.793144 2.718168 3.868248 3.826084 42 H 5.414362 6.097515 5.427264 6.178238 6.098914 43 H 5.003273 5.053277 4.690701 5.090463 5.379725 44 H 2.758359 1.091995 2.186480 2.829831 4.238529 45 H 3.312801 1.091705 2.178381 2.733825 4.167883 46 H 5.954832 4.192831 2.758011 2.160460 1.092079 47 H 6.793766 4.714333 3.506118 2.173487 1.093150 48 H 5.798523 4.234341 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731678 6.613835 5.697839 0.000000 20 C 3.591266 2.536239 1.467994 4.229982 0.000000 21 C 4.719335 3.032383 2.501762 3.717442 1.401131 22 C 5.973001 4.409443 3.771987 2.451852 2.422368 23 C 6.318628 5.208977 4.268149 1.429711 2.800275 24 C 5.530931 4.941833 3.759071 2.453572 2.421994 25 C 4.147837 3.761049 2.481840 3.719792 1.400701 26 C 3.852798 6.226899 5.739579 10.265875 6.742928 27 C 4.873268 7.233877 6.554311 10.517452 7.367855 28 C 6.129254 8.526843 7.908900 11.856993 8.750571 29 C 6.570033 8.971567 8.541869 12.893607 9.534150 30 C 5.856058 8.187012 7.939920 12.698225 9.067045 31 C 4.508423 6.820105 6.580717 11.450633 7.731523 32 H 6.688306 7.830207 6.908288 8.609334 6.949197 33 H 5.700579 7.607692 7.159487 11.135426 7.986550 34 H 2.483595 4.219901 3.197885 7.076827 3.786495 35 H 2.118835 4.259068 4.327727 9.790433 5.694044 36 H 3.491325 1.080408 2.211995 6.608837 2.937745 37 H 4.827941 2.745144 2.728078 4.583874 2.160437 38 H 6.864515 5.076602 4.648540 2.669480 3.407053 39 H 6.172376 5.881471 4.629478 2.673093 3.406299 40 H 3.761169 4.026017 2.677764 4.596304 2.148631 41 H 4.897255 7.141833 6.286026 9.762340 6.913248 42 H 7.636818 10.040794 9.621038 13.913824 10.607291 43 H 6.494986 8.736945 8.632568 13.583274 9.834333 44 H 3.382140 5.117612 4.973214 9.809841 6.076324 45 H 2.537403 3.880342 3.478096 8.047446 4.408013 46 H 2.758996 4.803009 4.190973 8.565591 5.084143 47 H 2.698367 4.505258 4.412776 9.441870 5.596092 48 H 3.433132 5.713484 5.405732 10.231513 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012615 9.050677 9.006031 7.897751 6.689883 27 C 8.695197 9.599912 9.356589 8.136452 7.054975 28 C 10.079011 10.984771 10.719853 9.480503 8.422931 29 C 10.824648 11.830399 11.693699 10.510586 9.371502 30 C 10.292288 11.397802 11.423676 10.334742 9.106945 31 C 8.933764 10.062858 10.147778 9.108607 7.848833 32 H 7.726352 8.140353 7.832473 7.055595 6.582489 33 H 9.019290 9.958255 9.980330 9.054462 8.016794 34 H 5.113295 5.994093 5.829338 4.705895 3.525522 35 H 6.797083 8.064155 8.390534 7.529041 6.155328 36 H 2.933263 4.254303 5.276099 5.284489 4.287102 37 H 1.085477 2.134142 3.389803 3.870900 3.400426 38 H 2.148724 1.084827 2.155049 3.404413 3.871739 39 H 3.870549 3.404782 2.154416 1.084848 2.148794 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258624 9.048264 8.672588 7.399977 6.420438 42 H 11.903649 12.898399 12.733808 11.531288 10.414148 43 H 11.011559 12.169538 12.280098 11.238611 9.978220 44 H 7.040244 8.188957 8.494834 7.714726 6.486259 45 H 5.352197 6.446485 6.739406 6.015314 4.828205 46 H 6.441310 7.424586 7.300435 6.139731 4.911868 47 H 6.796932 7.949380 8.099232 7.128064 5.817958 48 H 7.831943 8.930479 8.926184 7.808728 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611156 5.560096 6.390702 7.185738 7.225758 33 H 3.025411 3.438831 3.827275 3.878897 3.505800 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748978 4.031463 4.988185 5.038068 4.081657 36 H 7.280638 8.309339 9.596969 10.010471 9.180837 37 H 8.314880 9.137442 10.505972 11.136347 10.479769 38 H 10.029698 10.623262 12.008898 12.824303 12.346034 39 H 8.121717 8.175744 9.467934 10.592342 10.558359 40 H 5.868474 6.119183 7.467290 8.466230 8.293103 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715339 3.948748 4.877109 4.928616 4.004471 45 H 3.453037 4.474038 5.692962 6.109528 5.407953 46 H 3.322209 3.670065 4.771203 5.480176 5.254118 47 H 4.008770 4.737812 5.665796 5.992555 5.434390 48 H 2.662397 3.192087 3.949814 4.272455 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490689 0.000000 33 H 3.052327 4.158301 0.000000 34 H 4.430692 4.822239 4.808062 0.000000 35 H 2.807481 7.106733 4.793408 3.518986 0.000000 36 H 7.816820 8.631802 8.543862 5.258353 5.204851 37 H 9.100164 8.215269 9.227670 5.649233 6.812168 38 H 10.996793 8.904144 10.812663 7.019742 8.936634 39 H 9.407917 7.081241 9.301190 4.984551 8.066294 40 H 7.091804 6.215311 7.405743 2.731350 5.606519 41 H 3.368342 5.172712 3.973059 3.164631 4.516605 42 H 3.389504 7.965457 4.643325 6.927122 6.047165 43 H 2.133471 8.032149 4.069608 6.551269 4.550160 44 H 2.775159 5.156288 2.734503 3.611922 2.594814 45 H 4.087950 4.572748 3.812813 2.518256 3.038796 46 H 4.258869 7.272841 6.122209 2.676370 3.059561 47 H 4.440084 8.507069 6.783149 3.933828 2.523648 48 H 3.086973 7.800586 5.645003 3.769894 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313652 0.000000 38 H 4.718790 2.461852 0.000000 39 H 6.299321 4.955673 4.297981 0.000000 40 H 4.754561 4.294940 4.956054 2.478380 0.000000 41 H 8.218183 8.812470 10.093422 7.335959 5.439493 42 H 11.075732 12.220289 13.896812 11.572397 9.489742 43 H 9.680627 11.114257 13.085590 11.515866 9.207522 44 H 6.009846 7.058641 8.999939 8.226014 6.039508 45 H 4.786950 5.462696 7.270651 6.585754 4.512122 46 H 5.816201 6.879741 8.452536 6.364837 4.026438 47 H 5.399146 6.987044 8.883131 7.543820 5.152028 48 H 6.713362 8.115239 9.923424 8.071547 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433273 5.925570 4.483942 0.000000 45 H 4.548292 7.165859 6.054858 1.776249 0.000000 46 H 3.505809 6.443045 6.090442 4.754890 4.373845 47 H 4.904116 6.914506 6.016790 4.936841 4.823151 48 H 3.546375 5.176252 4.590445 4.427819 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340534 0.0735364 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5081449149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4707295645 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000035 -0.000005 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000000576 -0.000001026 2 9 0.000000103 -0.000000298 -0.000000280 3 9 0.000000687 0.000000881 0.000000486 4 8 0.000000156 0.000000343 0.000000200 5 7 -0.000000894 0.000000577 0.000000050 6 7 -0.000000937 0.000000358 0.000001501 7 7 -0.000001501 0.000000949 0.000001379 8 7 -0.000000312 -0.000000213 -0.000000289 9 7 0.000000049 0.000000229 0.000000466 10 6 -0.000000044 0.000000295 -0.000000540 11 6 0.000000119 0.000000355 -0.000000057 12 6 -0.000000461 -0.000000543 0.000000060 13 6 0.000000162 0.000000327 -0.000000087 14 6 0.000000104 -0.000000178 -0.000000242 15 6 0.000000793 -0.000000036 -0.000000281 16 6 -0.000000344 -0.000000425 -0.000000432 17 6 -0.000000421 -0.000000865 -0.000000535 18 6 0.000000582 -0.000000713 0.000000053 19 6 -0.000001289 0.000000637 -0.000000586 20 6 -0.000000073 -0.000000280 -0.000000102 21 6 -0.000000260 -0.000000552 -0.000000232 22 6 -0.000000093 -0.000000352 -0.000000300 23 6 0.000000284 -0.000000117 0.000000247 24 6 0.000000047 0.000000144 0.000000648 25 6 0.000000056 0.000000098 0.000000083 26 6 0.000000319 -0.000000188 0.000000080 27 6 0.000000515 0.000000442 0.000000071 28 6 0.000000560 0.000000503 0.000000515 29 6 0.000000607 0.000000350 0.000000101 30 6 0.000000202 0.000000110 -0.000000074 31 6 -0.000000067 -0.000000141 0.000000054 32 1 -0.000000956 0.000000705 0.000000901 33 1 -0.000000326 0.000000168 0.000000628 34 1 0.000000211 0.000000151 0.000000061 35 1 0.000000343 -0.000000720 -0.000000423 36 1 -0.000000411 -0.000000969 -0.000000517 37 1 -0.000000478 -0.000000713 -0.000000321 38 1 -0.000000614 -0.000000349 -0.000000287 39 1 0.000000098 0.000000469 0.000000220 40 1 0.000000272 0.000000155 -0.000000012 41 1 0.000000354 0.000000690 0.000000228 42 1 0.000000531 0.000000485 0.000000227 43 1 0.000000228 -0.000000073 -0.000000153 44 1 -0.000000483 -0.000000293 0.000000041 45 1 -0.000000296 -0.000000115 -0.000000112 46 1 0.000000694 -0.000000032 -0.000000321 47 1 0.000000752 -0.000000512 -0.000000641 48 1 0.000000809 -0.000000166 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001106 RMS 0.000000163 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.91D-11 DEPred=-6.21D-12 R=-3.08D+00 Trust test=-3.08D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00013 0.00247 0.00353 0.00391 0.00579 Eigenvalues --- 0.00789 0.00937 0.01115 0.01464 0.01593 Eigenvalues --- 0.01819 0.01833 0.01959 0.02067 0.02081 Eigenvalues --- 0.02141 0.02151 0.02168 0.02188 0.02201 Eigenvalues --- 0.02207 0.02217 0.02221 0.02235 0.02249 Eigenvalues --- 0.02255 0.02266 0.02283 0.02321 0.02395 Eigenvalues --- 0.02509 0.02585 0.02683 0.03301 0.04478 Eigenvalues --- 0.04953 0.04992 0.05102 0.05373 0.05578 Eigenvalues --- 0.05659 0.05754 0.06397 0.06521 0.07313 Eigenvalues --- 0.07823 0.07993 0.08260 0.09962 0.12486 Eigenvalues --- 0.15111 0.15371 0.15688 0.15796 0.15924 Eigenvalues --- 0.15974 0.15992 0.16006 0.16009 0.16012 Eigenvalues --- 0.16023 0.16090 0.16221 0.17293 0.17359 Eigenvalues --- 0.19395 0.19965 0.20318 0.22038 0.22231 Eigenvalues --- 0.22402 0.22850 0.23418 0.23523 0.23686 Eigenvalues --- 0.23848 0.24098 0.24683 0.24825 0.24989 Eigenvalues --- 0.25071 0.25238 0.25811 0.25901 0.26710 Eigenvalues --- 0.27438 0.29112 0.29318 0.30703 0.31345 Eigenvalues --- 0.32772 0.33418 0.33787 0.34502 0.34515 Eigenvalues --- 0.34609 0.34844 0.34989 0.35385 0.35422 Eigenvalues --- 0.35455 0.35491 0.35519 0.35582 0.35836 Eigenvalues --- 0.35971 0.36006 0.36292 0.36736 0.38313 Eigenvalues --- 0.39223 0.40934 0.41557 0.42631 0.43785 Eigenvalues --- 0.44312 0.45112 0.45542 0.46551 0.46724 Eigenvalues --- 0.47153 0.47761 0.47852 0.48203 0.48909 Eigenvalues --- 0.49618 0.50624 0.51192 0.51526 0.53831 Eigenvalues --- 0.54137 0.55972 0.57388 0.57778 0.60148 Eigenvalues --- 0.65329 0.73993 1.27927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.43842424D-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= 1.28433747D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00027123 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 0.00003 0.00003 3.28331 R2 3.24201 0.00000 0.00000 0.00004 0.00004 3.24204 R3 2.56032 -0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00005 0.00005 2.54711 R8 2.54724 0.00000 0.00000 -0.00002 -0.00002 2.54723 R9 2.71968 0.00000 0.00000 0.00003 0.00003 2.71971 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00001 0.00001 2.56542 R12 2.48961 -0.00000 0.00000 -0.00001 -0.00001 2.48960 R13 2.46128 -0.00000 0.00000 -0.00003 -0.00003 2.46125 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00003 -0.00003 2.93208 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87475 -0.00000 0.00000 0.00002 0.00002 2.87476 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06722 -0.00000 0.00000 -0.00002 -0.00002 2.06720 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00002 -0.00002 2.77408 R32 2.70176 -0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 -0.00000 0.00000 -0.00001 -0.00001 2.64774 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00001 -0.00001 2.05125 R37 2.64785 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05003 -0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63421 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00002 -0.00002 1.56254 A2 1.86337 0.00000 0.00000 0.00003 0.00003 1.86340 A3 1.91554 -0.00000 0.00000 -0.00001 -0.00001 1.91552 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10023 A5 2.26390 0.00000 0.00000 0.00002 0.00002 2.26392 A6 1.78351 -0.00000 0.00000 -0.00002 -0.00002 1.78349 A7 1.78416 0.00000 0.00000 -0.00001 -0.00001 1.78415 A8 1.96240 0.00000 0.00000 0.00002 0.00002 1.96241 A9 2.01405 0.00000 0.00000 0.00002 0.00002 2.01406 A10 2.12029 -0.00000 0.00000 -0.00001 -0.00001 2.12028 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00003 0.00003 1.92748 A13 2.14417 -0.00000 0.00000 -0.00002 -0.00002 2.14415 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95210 A16 1.91235 0.00000 0.00000 -0.00005 -0.00005 1.91230 A17 1.85490 0.00000 0.00000 0.00002 0.00002 1.85492 A18 1.92671 0.00000 0.00000 0.00002 0.00002 1.92672 A19 1.91590 0.00000 0.00000 -0.00001 -0.00001 1.91589 A20 1.89999 -0.00000 0.00000 0.00002 0.00002 1.90001 A21 1.92009 -0.00000 0.00000 -0.00002 -0.00002 1.92008 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00004 0.00004 1.86852 A24 1.91610 0.00000 0.00000 0.00002 0.00002 1.91612 A25 1.90543 0.00000 0.00000 0.00004 0.00004 1.90547 A26 1.92634 -0.00000 0.00000 -0.00008 -0.00008 1.92626 A27 1.93710 -0.00000 0.00000 -0.00001 -0.00001 1.93709 A28 1.92198 0.00000 0.00000 -0.00001 -0.00001 1.92197 A29 1.88710 -0.00000 0.00000 -0.00002 -0.00002 1.88708 A30 1.91513 -0.00000 0.00000 -0.00001 -0.00001 1.91511 A31 1.90901 0.00000 0.00000 0.00004 0.00004 1.90904 A32 1.89275 -0.00000 0.00000 0.00002 0.00002 1.89277 A33 1.91514 0.00000 0.00000 -0.00002 -0.00002 1.91512 A34 1.93201 0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 0.00000 0.00000 0.00002 0.00002 1.92709 A36 1.90126 -0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00001 0.00001 1.89408 A39 1.98236 -0.00000 0.00000 0.00001 0.00001 1.98237 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14004 A41 2.16074 0.00000 0.00000 -0.00001 -0.00001 2.16072 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00001 -0.00001 2.24339 A45 1.98950 -0.00000 0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20884 A48 2.11808 -0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00001 -0.00001 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00001 0.00001 2.09637 A53 2.07785 -0.00000 0.00000 -0.00001 -0.00001 2.07784 A54 2.09212 0.00000 0.00000 0.00001 0.00001 2.09213 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08834 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09019 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 -0.00001 -0.00001 2.09638 A66 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A67 2.13779 -0.00000 0.00000 -0.00001 -0.00001 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00001 -0.00001 2.06558 A76 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A77 2.12332 -0.00000 0.00000 -0.00001 -0.00001 2.12332 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00001 0.00001 2.08445 A82 2.05299 0.00000 0.00000 -0.00001 -0.00001 2.05298 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 -0.00003 -0.00003 3.13960 A85 3.14457 -0.00000 0.00000 0.00001 0.00001 3.14458 D1 -0.00055 -0.00000 0.00000 -0.00003 -0.00003 -0.00058 D2 3.13027 -0.00000 0.00000 -0.00007 -0.00007 3.13020 D3 0.00784 0.00000 0.00000 0.00003 0.00003 0.00788 D4 -3.10852 0.00000 0.00000 -0.00003 -0.00003 -3.10855 D5 1.17169 0.00000 0.00000 0.00017 0.00017 1.17186 D6 -0.94570 -0.00000 0.00000 0.00016 0.00016 -0.94554 D7 -3.04306 0.00000 0.00000 0.00023 0.00023 -3.04283 D8 0.00975 -0.00000 0.00000 -0.00001 -0.00001 0.00974 D9 3.06967 -0.00000 0.00000 0.00007 0.00007 3.06974 D10 -0.01215 -0.00000 0.00000 -0.00003 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0.01954 0.00000 0.00000 -0.00004 -0.00004 0.01950 D103 -0.00144 0.00000 0.00000 -0.00002 -0.00002 -0.00145 D104 3.12784 -0.00000 0.00000 -0.00001 -0.00001 3.12783 D105 -0.02519 0.00000 0.00000 0.00006 0.00006 -0.02514 D106 3.10742 -0.00000 0.00000 0.00007 0.00007 3.10749 D107 -3.13269 0.00000 0.00000 0.00003 0.00003 -3.13266 D108 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00003 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00204 D111 0.01284 0.00000 0.00000 -0.00001 -0.00001 0.01284 D112 -3.12708 0.00000 0.00000 -0.00002 -0.00002 -3.12710 D113 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D114 -0.00160 0.00000 0.00000 0.00004 0.00004 -0.00156 D115 -0.00107 0.00000 0.00000 0.00002 0.00002 -0.00105 D116 3.13833 0.00000 0.00000 0.00005 0.00005 3.13837 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D118 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.13982 0.00000 0.00000 -0.00002 -0.00002 -3.13984 D120 0.00184 -0.00000 0.00000 -0.00003 -0.00003 0.00181 D121 3.13380 -0.00000 0.00000 -0.00003 -0.00003 3.13378 D122 0.00103 -0.00000 0.00000 -0.00004 -0.00004 0.00100 D123 -0.00786 -0.00000 0.00000 -0.00002 -0.00002 -0.00787 D124 -3.14063 0.00000 0.00000 -0.00003 -0.00003 -3.14065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001174 0.000006 NO RMS Displacement 0.000271 0.000004 NO Predicted change in Energy=-1.183556D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932791 6.655238 2 9 0 -2.048283 10.786483 2.831858 3 9 0 2.369513 9.509616 -0.033344 4 8 0 1.063326 8.401923 4.432679 5 7 0 1.116201 11.123044 5.114954 6 7 0 2.082351 10.826936 6.006938 7 7 0 2.796331 12.409875 4.554675 8 7 0 -0.504020 7.371696 6.474231 9 7 0 3.790172 4.335048 11.992502 10 6 0 3.063996 11.625796 5.630102 11 6 0 1.562337 12.059614 4.254300 12 6 0 -0.124452 10.393603 5.118261 13 6 0 -0.076158 9.167950 4.168066 14 6 0 -1.366481 8.305834 4.350840 15 6 0 -1.345452 7.084330 3.427168 16 6 0 -1.491282 7.859369 5.778647 17 6 0 -2.204481 7.262040 8.025286 18 6 0 -0.879894 7.033838 7.754628 19 6 0 3.001742 4.797722 11.275691 20 6 0 0.115723 6.469260 8.673850 21 6 0 -0.119701 6.404684 10.053546 22 6 0 0.820726 5.856068 10.908755 23 6 0 2.028246 5.364559 10.395313 24 6 0 2.278111 5.434488 9.019386 25 6 0 1.329005 5.981939 8.171430 26 6 0 0.036688 9.653975 2.730961 27 6 0 1.163782 9.344093 1.971506 28 6 0 1.277936 9.821644 0.674965 29 6 0 0.301305 10.612220 0.088957 30 6 0 -0.827751 10.929646 0.836420 31 6 0 -0.939297 10.449631 2.130184 32 1 0 4.008130 11.647578 6.156792 33 1 0 0.959764 12.445996 3.443613 34 1 0 0.944276 8.018591 5.319776 35 1 0 -2.230571 8.930670 4.106753 36 1 0 -2.751845 7.052570 8.932919 37 1 0 -1.039071 6.805728 10.468487 38 1 0 0.634089 5.812212 11.976508 39 1 0 3.215090 5.057061 8.623762 40 1 0 1.517055 6.032532 7.104725 41 1 0 1.949475 8.739619 2.406869 42 1 0 0.429728 10.968265 -0.926859 43 1 0 -1.624361 11.544199 0.431858 44 1 0 -0.941821 11.060970 4.837234 45 1 0 -0.279719 10.058541 6.145610 46 1 0 -0.449630 6.490676 3.621385 47 1 0 -2.227420 6.459934 3.592215 48 1 0 -1.333178 7.398153 2.380324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862906 0.000000 3 F 8.714557 5.418182 0.000000 4 O 4.646073 4.234486 4.783144 0.000000 5 N 5.422889 3.916602 5.538855 2.805850 0.000000 6 N 5.875455 5.210078 6.188925 3.065517 1.347872 7 N 7.611409 5.392012 5.444593 4.368281 2.189220 8 N 2.554536 5.226127 7.428083 2.772341 4.306432 9 N 9.348547 12.634317 13.168728 9.007002 10.026348 10 C 7.164852 5.888125 6.085651 3.978676 2.076545 11 C 6.596606 4.084211 5.053505 3.695881 1.347934 12 C 4.077612 3.013822 5.791401 2.418187 1.439207 13 C 4.024889 2.879996 4.873386 1.398300 2.478046 14 C 2.843219 2.987605 5.884540 2.433083 3.832004 15 C 3.720687 3.815010 5.626556 2.923921 5.021909 16 C 1.737450 4.190682 7.169957 2.938029 4.229779 17 C 1.715616 6.278360 9.534912 4.988460 5.865519 18 C 2.543147 6.299297 8.794352 4.084496 5.260596 19 C 8.189829 11.518087 12.267678 7.973364 9.028822 20 C 3.982423 7.579592 9.494133 4.756120 5.943433 21 C 4.703177 8.664431 10.843529 6.081337 6.941185 22 C 6.076488 9.888199 11.639446 6.962744 7.835590 23 C 6.764811 10.159784 11.227415 6.760892 7.866013 24 C 6.291216 9.254569 9.928089 5.596361 6.996734 25 C 4.975433 7.937302 8.991412 4.461521 5.984839 26 C 5.246026 2.374838 3.619986 2.348928 3.001156 27 C 6.417136 3.624646 2.345337 2.637261 3.612229 28 C 7.585725 4.080053 1.338134 4.022696 4.629612 29 C 7.818272 3.615859 2.346950 4.932951 5.117191 30 C 6.892992 2.343494 3.604924 4.785252 4.703426 31 C 5.569049 1.354867 4.063583 3.674927 3.686111 32 H 7.938274 6.962529 6.750831 4.709428 3.118303 33 H 6.803012 3.489496 4.764341 4.164553 2.137301 34 H 4.155253 4.775602 5.736754 0.973682 3.115949 35 H 2.840185 2.258900 6.215815 3.351949 4.125998 36 H 2.453394 7.187493 10.614106 6.052144 6.790243 37 H 4.428958 8.670815 11.367406 6.587784 7.207269 38 H 6.778187 10.750029 12.685386 7.987503 8.690125 39 H 7.116388 9.699254 9.771680 5.777834 7.315272 40 H 4.911505 7.319091 7.985539 3.599960 5.480254 41 H 6.564601 4.511357 2.593061 2.236784 3.702538 42 H 8.854041 4.505722 2.586270 5.975969 6.082657 43 H 7.323700 2.552222 4.506326 5.753619 5.442375 44 H 4.157404 2.306759 6.090498 3.354820 2.077604 45 H 3.481658 3.826052 6.745311 2.735377 2.035684 46 H 4.211337 4.651129 5.515307 2.569066 5.112867 47 H 3.483148 4.396505 6.601290 3.912379 5.936593 48 H 4.615672 3.492283 4.898367 3.311034 5.229960 6 7 8 9 10 6 N 0.000000 7 N 2.263743 0.000000 8 N 4.341239 6.321413 0.000000 9 N 8.993789 11.023240 7.623164 0.000000 10 C 1.320534 1.357560 5.616107 9.703735 0.000000 11 C 2.204914 1.317441 5.583412 11.158491 2.082309 12 C 2.418161 3.593600 3.333863 9.964213 3.456368 13 C 3.285247 4.348649 2.954317 9.976334 4.247249 14 C 4.581818 5.849249 2.474922 10.037589 5.682234 15 C 5.693167 6.840108 3.174142 10.358481 6.702318 16 C 4.650744 6.370937 1.302439 8.884063 5.912579 17 C 5.929515 7.972043 2.304206 7.761568 7.248181 18 C 5.120245 7.256452 1.376534 6.859487 6.415135 19 C 8.059557 10.156728 6.478405 1.161683 8.859974 20 C 5.474431 7.710005 2.456989 5.391650 6.674323 21 C 6.385952 8.648881 3.727507 4.830119 7.547369 22 C 7.094296 9.339686 4.870019 3.507936 8.135490 23 C 7.007020 9.183653 5.080931 2.591387 7.936189 24 C 6.179940 8.298085 4.239203 3.512052 7.101912 25 C 5.359716 7.520129 2.858652 4.834271 6.428193 26 C 4.036409 4.305410 4.417378 11.320590 4.632245 27 C 4.396283 4.328626 5.190996 11.506903 4.711932 28 C 5.485219 4.904755 6.542866 12.825783 5.567617 29 C 6.183908 5.422118 7.205641 13.902138 6.274081 30 C 5.934096 5.399118 6.674483 13.757620 6.213671 31 C 4.929699 4.865762 5.341712 12.530814 5.446021 32 H 2.098698 2.148565 6.224422 9.358210 1.081326 33 H 3.232984 2.146798 6.088992 12.119496 3.143446 34 H 3.107122 4.826890 1.961836 8.135901 4.195408 35 H 5.080140 6.129865 3.319086 10.934081 6.133248 36 H 6.795341 8.868596 3.346596 7.716473 8.102284 37 H 6.768960 9.004996 4.069482 5.634577 7.967320 38 H 7.929734 10.163073 5.831152 3.484699 8.943102 39 H 6.436018 8.414078 4.879529 3.492911 7.220326 40 H 4.950859 6.986402 2.505121 5.651449 5.987666 41 H 4.163538 4.336015 4.943105 10.708537 4.467819 42 H 7.129423 6.142172 8.281505 14.906443 7.096862 43 H 6.733179 6.106516 7.428002 14.660747 7.000649 44 H 3.250938 3.984115 4.059824 10.900809 4.122407 45 H 2.487777 4.185920 2.716144 9.138300 3.728601 46 H 5.559221 6.815000 2.986283 9.627993 6.538346 47 H 6.593612 7.846414 3.479574 10.549473 7.670606 48 H 6.047704 6.848213 4.177113 11.314826 6.911524 11 12 13 14 15 11 C 0.000000 12 C 2.523346 0.000000 13 C 3.324729 1.551589 0.000000 14 C 4.762159 2.547617 1.562557 0.000000 15 C 5.821755 3.911768 2.549806 1.531563 0.000000 16 C 5.412049 2.954095 2.511758 1.501179 2.480202 17 C 7.171190 4.752263 4.800041 3.910665 4.681047 18 C 6.593573 4.336950 4.250158 3.666130 4.352723 19 C 10.203278 8.888245 8.893295 8.907400 9.258832 20 C 7.271669 5.300977 5.255648 4.925276 5.480968 21 C 8.272770 6.345748 6.502031 6.139192 6.772980 22 C 9.127745 7.417034 7.563720 7.334267 7.885119 23 C 9.096860 7.600833 7.594268 7.530666 7.930605 24 C 8.192110 6.751585 6.558706 6.582021 6.864772 25 C 7.234396 5.558521 5.305853 5.221402 5.556618 26 C 3.230366 2.504440 1.521258 2.531872 2.999682 27 C 3.569881 3.558523 2.528509 3.625113 3.677192 28 C 4.230961 4.694328 3.802978 4.775215 4.685049 29 C 4.586419 5.052026 4.343676 5.124897 5.128496 30 C 4.321024 4.372201 3.842959 4.418798 4.665453 31 C 3.655419 3.097695 2.557475 3.116034 3.629377 32 H 3.125884 4.441760 5.175422 6.581425 7.545523 33 H 1.081480 2.862218 3.513339 4.834814 5.836246 34 H 4.224583 2.612177 1.920611 2.522090 3.114107 35 H 4.919167 2.756639 2.168307 1.093915 2.157369 36 H 8.097661 5.711156 5.859859 4.948267 5.682626 37 H 8.543229 6.506481 6.797250 6.307386 7.053486 38 H 9.976179 8.282516 8.528610 8.268690 8.867247 39 H 8.417810 7.205536 6.898185 7.057137 7.205065 40 H 6.667285 5.065523 4.581828 4.589833 4.777515 41 H 3.819064 3.793216 2.718175 3.868173 3.825904 42 H 5.414634 6.097609 5.427275 6.178108 6.098670 43 H 5.003175 5.053313 4.690708 5.090376 5.379601 44 H 2.758243 1.091993 2.186478 2.829787 4.238499 45 H 3.312780 1.091705 2.178364 2.733904 4.167931 46 H 5.954969 4.192757 2.757923 2.160444 1.092081 47 H 6.793896 4.714344 3.506120 2.173493 1.093150 48 H 5.798708 4.234388 2.812171 2.169776 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227060 1.371081 0.000000 19 C 7.731651 6.613830 5.697824 0.000000 20 C 3.591249 2.536233 1.467982 4.229979 0.000000 21 C 4.719333 3.032359 2.501750 3.717441 1.401126 22 C 5.972990 4.409425 3.771972 2.451850 2.422362 23 C 6.318604 5.208977 4.268137 1.429707 2.800276 24 C 5.530891 4.941843 3.759060 2.453573 2.421998 25 C 4.147791 3.761056 2.481824 3.719792 1.400700 26 C 3.852751 6.226883 5.739553 10.265824 6.742891 27 C 4.873202 7.233837 6.554265 10.517387 7.367802 28 C 6.129165 8.526783 7.908838 11.856926 8.750508 29 C 6.569941 8.971510 8.541812 12.893555 9.534094 30 C 5.855978 8.186973 7.939876 12.698184 9.067001 31 C 4.508373 6.820092 6.580694 11.450596 7.731493 32 H 6.688576 7.830756 6.908867 8.610253 6.949920 33 H 5.700628 7.607731 7.159654 11.135852 7.986812 34 H 2.483516 4.219814 3.197786 7.076729 3.786389 35 H 2.118836 4.259098 4.327735 9.790405 5.694033 36 H 3.491329 1.080408 2.211995 6.608833 2.937739 37 H 4.827966 2.745111 2.728077 4.583866 2.160436 38 H 6.864512 5.076577 4.648525 2.669478 3.407046 39 H 6.172321 5.881484 4.629464 2.673107 3.406302 40 H 3.761105 4.026035 2.677751 4.596303 2.148632 41 H 4.897197 7.141793 6.285980 9.762265 6.913193 42 H 7.636709 10.040720 9.620968 13.913773 10.607227 43 H 6.494908 8.736909 8.632528 13.583243 9.834293 44 H 3.382073 5.117603 4.973209 9.809877 6.076333 45 H 2.537500 3.880504 3.478214 8.047479 4.408096 46 H 2.759010 4.803004 4.190924 8.565422 5.084042 47 H 2.698296 4.505111 4.412581 9.441551 5.595839 48 H 3.433120 5.713431 5.405676 10.231389 6.524617 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410880 1.401182 0.000000 24 C 2.785726 2.423101 1.400178 0.000000 25 C 2.412430 2.786959 2.411587 1.385473 0.000000 26 C 8.012652 9.050698 9.005981 7.897616 6.689741 27 C 8.695218 9.599918 9.356523 8.136299 7.054817 28 C 10.079027 10.984776 10.719783 9.480341 8.422763 29 C 10.824677 11.830419 11.693641 10.510434 9.371341 30 C 10.292328 11.397834 11.423632 10.334606 9.106799 31 C 8.933811 10.062893 10.147740 9.108484 7.848702 32 H 7.727329 8.141393 7.833347 7.056195 6.583004 33 H 9.019640 9.958656 9.980708 9.054751 8.017021 34 H 5.113249 5.994036 5.829233 4.705722 3.525323 35 H 6.797111 8.064169 8.390510 7.528975 6.155258 36 H 2.933214 4.254269 5.276102 5.284517 4.287126 37 H 1.085474 2.134135 3.389802 3.870903 3.400424 38 H 2.148722 1.084828 2.155051 3.404416 3.871735 39 H 3.870555 3.404789 2.154425 1.084850 2.148795 40 H 3.393083 3.871261 3.396391 2.145411 1.084335 41 H 8.258637 9.048260 8.672513 7.399816 6.420277 42 H 11.903673 12.898419 12.733749 11.531132 10.413982 43 H 11.011607 12.169579 12.280062 11.238483 9.978080 44 H 7.040368 8.189075 8.494860 7.714639 6.486145 45 H 5.352405 6.446651 6.739447 6.015226 4.828108 46 H 6.441191 7.424439 7.300282 6.139587 4.911748 47 H 6.796641 7.949063 8.098931 7.127800 5.817719 48 H 7.831848 8.930368 8.926071 7.808620 6.529150 26 27 28 29 30 26 C 0.000000 27 C 1.393966 0.000000 28 C 2.407474 1.386400 0.000000 29 C 2.822843 2.428169 1.386442 0.000000 30 C 2.442105 2.787222 2.384881 1.390766 0.000000 31 C 1.395187 2.381246 2.725464 2.394188 1.384443 32 H 5.610982 5.559944 6.390494 7.185481 7.225478 33 H 3.025777 3.439553 3.828037 3.879436 3.505993 34 H 3.193769 3.607776 4.993656 5.873822 5.631590 35 H 2.748897 4.031356 4.988048 5.037925 4.081530 36 H 7.280625 8.309301 9.596912 10.010419 9.180803 37 H 8.314991 9.137536 10.506063 11.136455 10.479889 38 H 10.029764 10.623315 12.008953 12.824378 12.346119 39 H 8.121512 8.175513 9.467692 10.592112 10.558150 40 H 5.868232 6.118920 7.467019 8.465967 8.292858 41 H 2.144724 1.082702 2.149706 3.405263 3.869822 42 H 3.906595 3.402542 2.144769 1.084040 2.166079 43 H 3.408505 3.871011 3.383729 2.166647 1.084404 44 H 2.715419 3.948878 4.877268 4.928781 4.004594 45 H 3.453058 4.474067 5.693010 6.109598 5.408018 46 H 3.322021 3.669767 4.770873 5.479879 5.253900 47 H 4.008720 4.737649 5.665595 5.992390 5.434317 48 H 2.662370 3.191963 3.949618 4.272250 3.887228 31 32 33 34 35 31 C 0.000000 32 H 6.490430 0.000000 33 H 3.052377 4.158286 0.000000 34 H 4.430722 4.822587 4.808549 0.000000 35 H 2.807393 7.106732 4.793278 3.518943 0.000000 36 H 7.816812 8.632395 8.543861 5.258261 5.204889 37 H 9.100290 8.216354 9.228046 5.649242 6.812248 38 H 10.996876 8.905321 10.813114 7.019715 8.936672 39 H 9.407725 7.081649 9.301440 4.984334 8.066191 40 H 7.091578 6.215526 7.405865 2.731035 5.606402 41 H 3.368338 5.172640 3.973865 3.164701 4.516513 42 H 3.389502 7.965208 4.643884 6.927177 6.047002 43 H 2.133472 8.031843 4.069596 6.551301 4.550041 44 H 2.775223 5.156293 2.734319 3.611964 2.594737 45 H 4.087987 4.572834 3.812748 2.518245 3.038891 46 H 4.258729 7.272795 6.122404 2.676197 3.059559 47 H 4.440098 8.507102 6.783300 3.933641 2.523746 48 H 3.086945 7.800570 5.645254 3.769896 2.476788 36 37 38 39 40 36 H 0.000000 37 H 2.313546 0.000000 38 H 4.718736 2.461841 0.000000 39 H 6.299361 4.955677 4.297990 0.000000 40 H 4.754606 4.294940 4.956050 2.478374 0.000000 41 H 8.218143 8.812550 10.093460 7.335719 5.439224 42 H 11.075662 12.220393 13.896889 11.572162 9.489472 43 H 9.680598 11.114387 13.085687 11.515665 9.207286 44 H 6.009833 7.058864 9.000121 8.225851 6.039270 45 H 4.787104 5.463029 7.270882 6.585570 4.511879 46 H 5.816211 6.879645 8.452386 6.364685 4.026339 47 H 5.399015 6.986764 8.882800 7.543569 5.151844 48 H 6.713311 8.115162 9.923310 8.071430 5.684076 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953650 2.529248 0.000000 44 H 4.433390 5.925750 4.484051 0.000000 45 H 4.548302 7.165942 6.054932 1.776258 0.000000 46 H 3.505496 6.442716 6.090252 4.754801 4.373813 47 H 4.903923 6.914297 6.016750 4.936838 4.823208 48 H 3.546273 5.176002 4.590316 4.427844 4.729146 46 47 48 46 H 0.000000 47 H 1.778294 0.000000 48 H 1.773247 1.774430 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340465 0.0735345 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4969353966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4595202424 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000377 -0.000009 0.000044 Rot= 1.000000 0.000001 -0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009722 -0.000007743 0.000004177 2 9 0.000001544 -0.000002819 -0.000000791 3 9 -0.000000221 0.000000735 0.000001201 4 8 0.000003198 0.000001961 -0.000014052 5 7 0.000011186 -0.000014995 0.000020659 6 7 -0.000012911 0.000007466 -0.000013538 7 7 0.000003566 -0.000010337 -0.000000459 8 7 0.000011287 -0.000006887 0.000006950 9 7 -0.000002448 0.000002276 -0.000003440 10 6 -0.000004380 0.000005305 0.000006926 11 6 -0.000007444 0.000005341 -0.000006875 12 6 0.000007384 0.000008234 -0.000003639 13 6 -0.000004066 -0.000007241 -0.000003847 14 6 0.000007461 0.000002206 0.000003291 15 6 0.000002585 -0.000002199 0.000000505 16 6 -0.000016995 0.000005343 -0.000004300 17 6 -0.000000432 0.000005304 -0.000005549 18 6 -0.000011442 0.000001387 -0.000002190 19 6 0.000002255 -0.000001853 0.000005747 20 6 0.000004329 -0.000001479 -0.000000898 21 6 0.000001595 -0.000002363 0.000003093 22 6 0.000001437 -0.000000692 0.000001452 23 6 -0.000001327 0.000000735 -0.000004016 24 6 -0.000002355 0.000000598 0.000000799 25 6 0.000004324 -0.000000753 0.000001680 26 6 0.000004650 0.000005046 0.000007294 27 6 0.000000080 0.000000704 0.000002352 28 6 0.000003880 -0.000000422 -0.000003021 29 6 -0.000004532 0.000000189 0.000002084 30 6 0.000002661 -0.000000083 -0.000000175 31 6 -0.000000695 0.000000371 -0.000000793 32 1 0.000000904 0.000000652 0.000001074 33 1 -0.000002521 0.000003597 0.000000164 34 1 -0.000002508 0.000004129 0.000000676 35 1 -0.000005713 -0.000000426 -0.000001754 36 1 -0.000001461 -0.000000983 -0.000001384 37 1 -0.000001762 -0.000000120 0.000000201 38 1 -0.000000298 -0.000000561 -0.000001032 39 1 -0.000000864 0.000000620 0.000001257 40 1 -0.000000263 -0.000000581 0.000000287 41 1 0.000001820 -0.000000716 0.000001323 42 1 0.000002289 0.000001280 -0.000000345 43 1 -0.000000110 0.000000210 0.000000078 44 1 -0.000002596 -0.000001625 0.000000751 45 1 -0.000000100 0.000000092 0.000000231 46 1 -0.000000678 -0.000000070 -0.000000897 47 1 -0.000000189 0.000000638 -0.000001302 48 1 0.000000153 0.000000530 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020659 RMS 0.000004876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017419 RMS 0.000002825 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 7.18D-09 DEPred=-1.18D-10 R=-6.06D+01 Trust test=-6.06D+01 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00014 0.00263 0.00315 0.00380 0.00555 Eigenvalues --- 0.00632 0.00991 0.01081 0.01481 0.01604 Eigenvalues --- 0.01819 0.01940 0.01975 0.02067 0.02081 Eigenvalues --- 0.02141 0.02153 0.02173 0.02188 0.02201 Eigenvalues --- 0.02206 0.02217 0.02222 0.02236 0.02251 Eigenvalues --- 0.02261 0.02272 0.02283 0.02347 0.02405 Eigenvalues --- 0.02506 0.02596 0.02675 0.03497 0.04571 Eigenvalues --- 0.04985 0.05004 0.05240 0.05433 0.05584 Eigenvalues --- 0.05635 0.05820 0.06413 0.06561 0.07365 Eigenvalues --- 0.07917 0.08016 0.08436 0.09959 0.12997 Eigenvalues --- 0.15137 0.15499 0.15774 0.15900 0.15973 Eigenvalues --- 0.15984 0.15997 0.16004 0.16011 0.16021 Eigenvalues --- 0.16049 0.16073 0.16200 0.17268 0.18726 Eigenvalues --- 0.19332 0.20142 0.21058 0.22013 0.22146 Eigenvalues --- 0.22403 0.22870 0.23141 0.23535 0.23754 Eigenvalues --- 0.23969 0.24253 0.24693 0.24856 0.25008 Eigenvalues --- 0.25110 0.25610 0.25785 0.25887 0.26634 Eigenvalues --- 0.27490 0.29047 0.29313 0.30792 0.31502 Eigenvalues --- 0.33325 0.33406 0.34126 0.34499 0.34514 Eigenvalues --- 0.34615 0.34916 0.35078 0.35400 0.35429 Eigenvalues --- 0.35464 0.35522 0.35546 0.35607 0.35910 Eigenvalues --- 0.35995 0.36143 0.36657 0.36817 0.38753 Eigenvalues --- 0.39192 0.41095 0.41330 0.42653 0.43787 Eigenvalues --- 0.44325 0.45220 0.45585 0.46614 0.46831 Eigenvalues --- 0.47213 0.47716 0.47900 0.48200 0.49045 Eigenvalues --- 0.49804 0.50886 0.51160 0.51531 0.53731 Eigenvalues --- 0.54115 0.55756 0.57368 0.57781 0.60043 Eigenvalues --- 0.65089 0.74854 1.27834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.97295073D-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=T Rises=F RFO-DIIS coefs: 0.07953 0.92047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026342 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28331 -0.00001 -0.00003 -0.00001 -0.00003 3.28327 R2 3.24204 -0.00001 -0.00003 -0.00000 -0.00004 3.24201 R3 2.56033 -0.00000 -0.00001 -0.00000 -0.00001 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00001 2.52870 R5 2.64240 -0.00001 -0.00000 0.00000 0.00000 2.64241 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54711 -0.00002 -0.00005 -0.00001 -0.00006 2.54705 R8 2.54723 0.00000 0.00002 0.00000 0.00002 2.54724 R9 2.71971 -0.00001 -0.00002 -0.00000 -0.00002 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56542 -0.00000 -0.00001 -0.00000 -0.00001 2.56541 R12 2.48960 0.00000 0.00001 0.00000 0.00001 2.48961 R13 2.46125 0.00002 0.00003 0.00000 0.00003 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00001 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93208 0.00000 0.00002 0.00000 0.00003 2.93211 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95280 0.00000 -0.00001 -0.00001 -0.00002 2.95279 R22 2.87476 -0.00001 -0.00001 -0.00000 -0.00002 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83682 0.00001 0.00001 -0.00000 0.00001 2.83683 R25 2.06720 0.00000 0.00001 -0.00000 0.00001 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00001 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77408 0.00001 0.00002 0.00000 0.00002 2.77411 R32 2.70175 0.00000 0.00001 -0.00000 0.00000 2.70176 R33 2.64774 0.00000 0.00001 0.00000 0.00001 2.64776 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64785 R38 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00001 2.64594 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63421 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62817 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.56254 0.00001 0.00002 0.00000 0.00002 1.56256 A2 1.86340 -0.00001 -0.00003 -0.00001 -0.00004 1.86336 A3 1.91552 0.00000 0.00001 0.00000 0.00002 1.91554 A4 2.10023 0.00000 -0.00000 0.00000 0.00000 2.10023 A5 2.26392 -0.00001 -0.00002 -0.00000 -0.00002 2.26390 A6 1.78349 0.00000 0.00001 0.00000 0.00001 1.78351 A7 1.78415 0.00000 0.00001 0.00000 0.00001 1.78416 A8 1.96241 -0.00000 -0.00002 0.00000 -0.00001 1.96240 A9 2.01406 -0.00000 -0.00001 -0.00000 -0.00002 2.01405 A10 2.12028 0.00000 0.00001 0.00000 0.00001 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92748 -0.00001 -0.00002 -0.00000 -0.00003 1.92745 A13 2.14415 0.00000 0.00002 0.00000 0.00002 2.14417 A14 2.21156 0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95210 -0.00000 -0.00000 -0.00001 -0.00001 1.95208 A16 1.91230 0.00000 0.00005 0.00001 0.00006 1.91236 A17 1.85492 -0.00000 -0.00002 -0.00001 -0.00003 1.85489 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Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001283 0.000006 NO RMS Displacement 0.000263 0.000004 NO Predicted change in Energy=-7.270959D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989614 7.932707 6.655224 2 9 0 -2.048446 10.786339 2.831772 3 9 0 2.369588 9.510000 -0.033290 4 8 0 1.063225 8.401836 4.432485 5 7 0 1.116203 11.122785 5.115024 6 7 0 2.082059 10.826793 6.007316 7 7 0 2.796659 12.409196 4.554798 8 7 0 -0.504049 7.371634 6.474179 9 7 0 3.790405 4.335472 11.992510 10 6 0 3.063923 11.625408 5.630530 11 6 0 1.562670 12.059069 4.254217 12 6 0 -0.124531 10.393506 5.118193 13 6 0 -0.076279 9.167866 4.167954 14 6 0 -1.366583 8.305752 4.350780 15 6 0 -1.345618 7.084267 3.427080 16 6 0 -1.491346 7.859279 5.778594 17 6 0 -2.204472 7.262070 8.025285 18 6 0 -0.879897 7.033839 7.754603 19 6 0 3.001911 4.798050 11.275711 20 6 0 0.115763 6.469324 8.673837 21 6 0 -0.119638 6.404784 10.053544 22 6 0 0.820828 5.856254 10.908765 23 6 0 2.028362 5.364783 10.395323 24 6 0 2.278196 5.434655 9.019392 25 6 0 1.329060 5.982030 8.171424 26 6 0 0.036591 9.653979 2.730891 27 6 0 1.163746 9.344217 1.971473 28 6 0 1.277960 9.821911 0.674987 29 6 0 0.301337 10.612527 0.089015 30 6 0 -0.827780 10.929823 0.836437 31 6 0 -0.939398 10.449640 2.130132 32 1 0 4.007934 11.647183 6.157445 33 1 0 0.960345 12.445349 3.443295 34 1 0 0.944246 8.018595 5.319632 35 1 0 -2.230702 8.930575 4.106731 36 1 0 -2.751828 7.052640 8.932932 37 1 0 -1.039027 6.805794 10.468485 38 1 0 0.634209 5.812432 11.976520 39 1 0 3.215183 5.057247 8.623775 40 1 0 1.517089 6.032569 7.104713 41 1 0 1.949441 8.739733 2.406821 42 1 0 0.429841 10.968718 -0.926742 43 1 0 -1.624388 11.544395 0.431898 44 1 0 -0.941838 11.060939 4.837137 45 1 0 -0.279895 10.058429 6.145520 46 1 0 -0.449870 6.490513 3.621313 47 1 0 -2.227667 6.459966 3.592054 48 1 0 -1.333266 7.398137 2.380250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862899 0.000000 3 F 8.714649 5.418177 0.000000 4 O 4.646089 4.234457 4.783070 0.000000 5 N 5.422780 3.916814 5.538699 2.805749 0.000000 6 N 5.875149 5.210257 6.189146 3.065702 1.347840 7 N 7.611288 5.392358 5.444105 4.367916 2.189210 8 N 2.554528 5.226136 7.428159 2.772395 4.306234 9 N 9.348550 12.634278 13.168687 9.007042 10.025906 10 C 7.164590 5.888412 6.085713 3.978633 2.076533 11 C 6.596588 4.084525 5.052879 3.695480 1.347942 12 C 4.077584 3.013882 5.791285 2.418203 1.439194 13 C 4.024878 2.879979 4.873374 1.398302 2.478036 14 C 2.843211 2.987580 5.884663 2.433079 3.831967 15 C 3.720683 3.814930 5.626819 2.923928 5.021887 16 C 1.737434 4.190680 7.170055 2.938062 4.229670 17 C 1.715596 6.278327 9.534980 4.988499 5.865290 18 C 2.543128 6.299287 8.794419 4.084557 5.260349 19 C 8.189832 11.518065 12.267673 7.973426 9.028412 20 C 3.982418 7.579587 9.494182 4.756191 5.943124 21 C 4.703179 8.664428 10.843562 6.081422 6.940880 22 C 6.076491 9.888189 11.639462 6.962826 7.835243 23 C 6.764810 10.159770 11.227432 6.760963 7.865633 24 C 6.291214 9.254565 9.928133 5.596430 6.996366 25 C 4.975434 7.937305 8.991474 4.461591 5.984501 26 C 5.246054 2.374825 3.619986 2.348885 3.001174 27 C 6.417186 3.624638 2.345338 2.637189 3.612129 28 C 7.585809 4.080051 1.338131 4.022625 4.629510 29 C 7.818369 3.615855 2.346952 4.932886 5.117142 30 C 6.893077 2.343497 3.604925 4.785205 4.703469 31 C 5.569093 1.354863 4.063582 3.674891 3.686218 32 H 7.937933 6.962821 6.751069 4.709467 3.118291 33 H 6.803131 3.489856 4.763285 4.164022 2.137322 34 H 4.155290 4.775568 5.736694 0.973683 3.115674 35 H 2.840159 2.258892 6.215961 3.351960 4.126041 36 H 2.453368 7.187448 10.614172 6.052188 6.790005 37 H 4.428959 8.670815 11.367438 6.587875 7.207008 38 H 6.778189 10.750014 12.685389 7.987586 8.689781 39 H 7.116387 9.699257 9.771736 5.777899 7.314903 40 H 4.911510 7.319111 7.985635 3.600031 5.479951 41 H 6.564638 4.511350 2.593063 2.236709 3.702376 42 H 8.854165 4.505729 2.586259 5.975899 6.082579 43 H 7.323791 2.552229 4.506329 5.753576 5.442450 44 H 4.157483 2.306832 6.090321 3.354825 2.077638 45 H 3.481532 3.826036 6.745237 2.735463 2.035649 46 H 4.211275 4.651122 5.515683 2.569165 5.112895 47 H 3.483180 4.396322 6.601558 3.912435 5.936563 48 H 4.615696 3.492172 4.898599 3.310929 5.229904 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340972 6.321055 0.000000 9 N 8.993234 11.022347 7.623162 0.000000 10 C 1.320534 1.357554 5.615760 9.702873 0.000000 11 C 2.204909 1.317447 5.583153 11.157864 2.082321 12 C 2.418122 3.593574 3.333833 9.964073 3.456344 13 C 3.285378 4.348522 2.954337 9.976320 4.247294 14 C 4.581800 5.849143 2.474947 10.037614 5.682189 15 C 5.693249 6.839962 3.174213 10.358629 6.702329 16 C 4.650556 6.370747 1.302455 8.884079 5.912371 17 C 5.929064 7.971732 2.304208 7.761598 7.247729 18 C 5.119834 7.256052 1.376537 6.859502 6.414664 19 C 8.059024 10.155903 6.478411 1.161681 8.859161 20 C 5.473956 7.709460 2.456996 5.391652 6.673723 21 C 6.385421 8.648351 3.727523 4.830122 7.546724 22 C 7.093741 9.339050 4.870034 3.507944 8.134764 23 C 7.006500 9.182907 5.080938 2.591387 7.935431 24 C 6.179500 8.297327 4.239208 3.512038 7.101209 25 C 5.359300 7.519462 2.858659 4.834260 6.427566 26 C 4.036631 4.305326 4.417420 11.320567 4.632405 27 C 4.396516 4.328287 5.191048 11.506870 4.712027 28 C 5.485443 4.904428 6.542938 12.825744 5.567734 29 C 6.184106 5.421981 7.205717 13.902094 6.274249 30 C 5.934288 5.399196 6.674552 13.757583 6.213898 31 C 4.929909 4.865901 5.341759 12.530786 5.446264 32 H 2.098707 2.148564 6.224036 9.357159 1.081328 33 H 3.232981 2.146810 6.088784 12.118929 3.143460 34 H 3.107008 4.826363 1.961911 8.135928 4.195091 35 H 5.080135 6.129921 3.319102 10.934086 6.133282 36 H 6.794846 8.868285 3.346601 7.716530 8.101792 37 H 6.768430 9.004571 4.069503 5.634586 7.966724 38 H 7.929154 10.162453 5.831167 3.484716 8.942360 39 H 6.435643 8.413258 4.879533 3.492881 7.219636 40 H 4.950561 6.985753 2.505128 5.651431 5.987133 41 H 4.163768 4.335498 4.943147 10.708505 4.467828 42 H 7.129595 6.141994 8.281593 14.906389 7.097003 43 H 6.733349 6.106705 7.428072 14.660707 7.000900 44 H 3.250861 3.984203 4.059870 10.900707 4.122405 45 H 2.487632 4.185892 2.716087 9.138210 3.728506 46 H 5.559406 6.814848 2.986328 9.628140 6.538413 47 H 6.593664 7.846277 3.479747 10.549803 7.670600 48 H 6.047787 6.848041 4.177147 11.314922 6.911542 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.324552 1.551603 0.000000 14 C 4.762062 2.547613 1.562547 0.000000 15 C 5.821593 3.911774 2.549805 1.531563 0.000000 16 C 5.411929 2.954085 2.511767 1.501185 2.480222 17 C 7.171019 4.752182 4.800028 3.910667 4.681104 18 C 6.593312 4.336888 4.250167 3.666147 4.352803 19 C 10.202705 8.888127 8.893298 8.907434 9.258985 20 C 7.271302 5.300901 5.255663 4.925306 5.481081 21 C 8.272442 6.345678 6.502051 6.139224 6.773090 22 C 9.127335 7.416946 7.563736 7.334301 7.885247 23 C 9.096346 7.600731 7.594279 7.530700 7.930749 24 C 8.191564 6.751492 6.558724 6.582062 6.864925 25 C 7.233912 5.558441 5.305874 5.221446 5.556764 26 C 3.230154 2.504410 1.521249 2.531928 2.999768 27 C 3.569381 3.558442 2.528496 3.625201 3.677374 28 C 4.230463 4.694228 3.802967 4.775333 4.685283 29 C 4.586105 5.051927 4.343661 5.125019 5.128720 30 C 4.320957 4.372143 3.842949 4.418899 4.665608 31 C 3.655454 3.097687 2.557467 3.116091 3.629439 32 H 3.125898 4.441736 5.175508 6.581385 7.545569 33 H 1.081482 2.862219 3.513063 4.834707 5.836003 34 H 4.224095 2.612099 1.920587 2.522115 3.114193 35 H 4.919237 2.756661 2.168316 1.093923 2.157349 36 H 8.097506 5.711069 5.859843 4.948263 5.682678 37 H 8.542999 6.506428 6.797275 6.307414 7.053575 38 H 9.975794 8.282426 8.528624 8.268720 8.867367 39 H 8.417205 7.205447 6.898207 7.057184 7.205231 40 H 6.666791 5.065466 4.581862 4.589888 4.777671 41 H 3.818436 3.793133 2.718167 3.868247 3.826083 42 H 5.414287 6.097494 5.427261 6.178250 6.098933 43 H 5.003234 5.053264 4.690698 5.090473 5.379738 44 H 2.758372 1.091994 2.186487 2.829843 4.238540 45 H 3.312798 1.091704 2.178377 2.733836 4.167892 46 H 5.954804 4.192833 2.758008 2.160458 1.092078 47 H 6.793752 4.714341 3.506117 2.173489 1.093150 48 H 5.798490 4.234336 2.812089 2.169761 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227068 1.371079 0.000000 19 C 7.731674 6.613856 5.697841 0.000000 20 C 3.591268 2.536248 1.467994 4.229983 0.000000 21 C 4.719357 3.032377 2.501767 3.717440 1.401132 22 C 5.973015 4.409447 3.771991 2.451850 2.422370 23 C 6.318626 5.208998 4.268152 1.429709 2.800279 24 C 5.530914 4.941862 3.759073 2.453570 2.421996 25 C 4.147817 3.761078 2.481841 3.719790 1.400702 26 C 3.852796 6.226894 5.739579 10.265823 6.742915 27 C 4.873267 7.233870 6.554305 10.517383 7.367833 28 C 6.129257 8.526840 7.908897 11.856919 8.750551 29 C 6.570038 8.971568 8.541871 12.893542 9.534136 30 C 5.856064 8.187017 7.939927 12.698175 9.067038 31 C 4.508425 6.820106 6.580723 11.450590 7.731517 32 H 6.688335 7.830200 6.908310 8.609260 6.949205 33 H 5.700566 7.607699 7.159491 11.135345 7.986537 34 H 2.483573 4.219872 3.197863 7.076778 3.786465 35 H 2.118833 4.259069 4.327731 9.790418 5.694042 36 H 3.491322 1.080408 2.211999 6.608881 2.937765 37 H 4.827991 2.745118 2.728091 4.583866 2.160442 38 H 6.864536 5.076595 4.648541 2.669479 3.407053 39 H 6.172346 5.881505 4.629477 2.673094 3.406299 40 H 3.761135 4.026058 2.677768 4.596299 2.148632 41 H 4.897251 7.141822 6.286016 9.762262 6.913221 42 H 7.636826 10.040799 9.621041 13.913754 10.607276 43 H 6.494994 8.736953 8.632578 13.583229 9.834329 44 H 3.382149 5.117612 4.973227 9.809800 6.076325 45 H 2.537422 3.880353 3.478117 8.047403 4.408016 46 H 2.758996 4.803010 4.190968 8.565573 5.084131 47 H 2.698371 4.505269 4.412780 9.441877 5.596094 48 H 3.433130 5.713487 5.405731 10.231493 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785718 2.423096 1.400174 0.000000 25 C 2.412431 2.786962 2.411585 1.385470 0.000000 26 C 8.012673 9.050711 9.005991 7.897641 6.689775 27 C 8.695241 9.599931 9.356533 8.136328 7.054858 28 C 10.079056 10.984790 10.719796 9.480378 8.422818 29 C 10.824702 11.830427 11.693649 10.510469 9.371396 30 C 10.292353 11.397843 11.423639 10.334637 9.106847 31 C 8.933831 10.062902 10.147746 9.108506 7.848736 32 H 7.726525 8.140488 7.832424 7.055369 6.582282 33 H 9.019434 9.958357 9.980269 9.054248 8.016586 34 H 5.113332 5.994111 5.829294 4.705783 3.525394 35 H 6.797118 8.064178 8.390524 7.529001 6.155287 36 H 2.933243 4.254307 5.276141 5.284552 4.287161 37 H 1.085477 2.134135 3.389799 3.870898 3.400428 38 H 2.148721 1.084826 2.155049 3.404411 3.871736 39 H 3.870546 3.404780 2.154416 1.084848 2.148792 40 H 3.393085 3.871263 3.396388 2.145409 1.084335 41 H 8.258659 9.048274 8.672524 7.399845 6.420315 42 H 11.903702 12.898426 12.733755 11.531169 10.414043 43 H 11.011628 12.169584 12.280067 11.238511 9.978128 44 H 7.040363 8.189042 8.494806 7.714593 6.486121 45 H 5.352332 6.446578 6.739376 6.015168 4.828048 46 H 6.441274 7.424549 7.300419 6.139742 4.911890 47 H 6.796888 7.949343 8.099240 7.128118 5.818021 48 H 7.831927 8.930459 8.926168 7.808721 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407475 1.386402 0.000000 29 C 2.822838 2.428170 1.386445 0.000000 30 C 2.442104 2.787226 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611212 5.560164 6.390752 7.185765 7.225778 33 H 3.025324 3.438699 3.827118 3.878753 3.505698 34 H 3.193728 3.607717 4.993599 5.873769 5.631551 35 H 2.748976 4.031464 4.988192 5.038078 4.081667 36 H 7.280629 8.309330 9.596964 10.010469 9.180836 37 H 8.315015 9.137560 10.506092 11.136480 10.479914 38 H 10.029770 10.623318 12.008954 12.824372 12.346116 39 H 8.121545 8.175551 9.467739 10.592156 10.558189 40 H 5.868288 6.118988 7.467106 8.466055 8.292937 41 H 2.144729 1.082704 2.149708 3.405266 3.869828 42 H 3.906592 3.402539 2.144763 1.084042 2.166085 43 H 3.408503 3.871016 3.383736 2.166648 1.084405 44 H 2.715351 3.948753 4.877108 4.928613 4.004473 45 H 3.453033 4.474021 5.692941 6.109510 5.407946 46 H 3.322200 3.670062 4.771210 5.480186 5.254125 47 H 4.008763 4.737812 5.665807 5.992571 5.434402 48 H 2.662383 3.192084 3.949824 4.272469 3.887375 31 32 33 34 35 31 C 0.000000 32 H 6.490720 0.000000 33 H 3.052257 4.158302 0.000000 34 H 4.430688 4.822319 4.808019 0.000000 35 H 2.807484 7.106755 4.793388 3.518967 0.000000 36 H 7.816816 8.631775 8.543867 5.258324 5.204847 37 H 9.100311 8.215590 9.227966 5.649331 6.812246 38 H 10.996877 8.904379 10.812857 7.019789 8.936673 39 H 9.407755 7.080855 9.300845 4.984386 8.066228 40 H 7.091636 6.214943 7.405383 2.731111 5.606449 41 H 3.368342 5.172798 3.972931 3.164636 4.516604 42 H 3.389503 7.965474 4.643177 6.927122 6.047178 43 H 2.133471 8.032154 4.069530 6.551266 4.550172 44 H 2.775170 5.156271 2.734536 3.611921 2.594825 45 H 4.087950 4.572719 3.812821 2.518240 3.038810 46 H 4.258866 7.272910 6.122129 2.676356 3.059559 47 H 4.440084 8.507124 6.783093 3.933812 2.523651 48 H 3.086966 7.800642 5.644915 3.769880 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313556 0.000000 38 H 4.718770 2.461840 0.000000 39 H 6.299396 4.955670 4.297980 0.000000 40 H 4.754638 4.294946 4.956051 2.478372 0.000000 41 H 8.218171 8.812575 10.093466 7.335756 5.439288 42 H 11.075733 12.220421 13.896878 11.572208 9.489570 43 H 9.680629 11.114408 13.085678 11.515702 9.207365 44 H 6.009831 7.058880 9.000086 8.225800 6.039266 45 H 4.786950 5.462960 7.270807 6.585525 4.511845 46 H 5.816210 6.879700 8.452486 6.364864 4.026502 47 H 5.399166 6.986971 8.883069 7.543902 5.152149 48 H 6.713369 8.115231 9.923398 8.071540 5.684175 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953656 2.529261 0.000000 44 H 4.433275 5.925564 4.483942 0.000000 45 H 4.548271 7.165839 6.054853 1.776250 0.000000 46 H 3.505805 6.443059 6.090450 4.754898 4.373847 47 H 4.904115 6.914528 6.016806 4.936856 4.823167 48 H 3.546372 5.176272 4.590456 4.427825 4.729060 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340520 0.0735371 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5108972847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4734818292 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000239 -0.000015 0.000009 Rot= 1.000000 0.000000 0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000415 -0.000000920 2 9 0.000000039 -0.000000507 -0.000000077 3 9 0.000000969 0.000000840 0.000000360 4 8 -0.000000962 -0.000000076 0.000000051 5 7 -0.000004501 0.000003921 -0.000000296 6 7 0.000001390 0.000000051 0.000001795 7 7 -0.000002480 0.000000522 0.000000739 8 7 0.000000047 -0.000000158 0.000000408 9 7 0.000000542 -0.000000181 0.000000528 10 6 -0.000000386 -0.000000019 0.000000253 11 6 0.000002135 -0.000000810 -0.000000391 12 6 0.000000495 -0.000002715 -0.000000500 13 6 0.000001739 0.000000194 0.000000570 14 6 -0.000000830 -0.000000086 -0.000000365 15 6 0.000001231 0.000000336 -0.000000275 16 6 0.000000871 -0.000000766 0.000000242 17 6 -0.000000763 -0.000001749 0.000000266 18 6 0.000000620 0.000000748 -0.000001676 19 6 -0.000001179 0.000000754 0.000000320 20 6 -0.000000289 -0.000000618 0.000000613 21 6 -0.000000369 -0.000000025 -0.000000587 22 6 -0.000000294 -0.000000440 -0.000000257 23 6 0.000000115 -0.000000172 0.000000304 24 6 0.000000004 0.000000307 -0.000000052 25 6 -0.000000347 -0.000000324 -0.000000072 26 6 -0.000000032 0.000000516 0.000000439 27 6 0.000000648 0.000000709 -0.000000556 28 6 0.000000239 0.000000351 0.000000445 29 6 0.000000880 0.000000345 -0.000000094 30 6 0.000000321 -0.000000039 -0.000000060 31 6 0.000000105 -0.000000015 0.000000163 32 1 -0.000000946 0.000000763 0.000000921 33 1 -0.000000532 0.000001022 0.000001286 34 1 0.000000628 0.000000207 -0.000000677 35 1 -0.000000321 -0.000000477 -0.000000619 36 1 -0.000000302 -0.000001114 -0.000000746 37 1 -0.000000403 -0.000000559 -0.000000582 38 1 -0.000000507 -0.000000384 -0.000000081 39 1 0.000000345 0.000000334 0.000000247 40 1 0.000000123 0.000000346 -0.000000101 41 1 0.000000577 0.000000418 0.000000410 42 1 0.000000346 0.000000487 0.000000175 43 1 0.000000236 -0.000000083 -0.000000236 44 1 -0.000000375 -0.000000040 -0.000000365 45 1 -0.000001014 -0.000000176 0.000000559 46 1 0.000000663 -0.000000331 -0.000000405 47 1 0.000000781 -0.000000405 -0.000000565 48 1 0.000000653 -0.000000486 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004501 RMS 0.000000851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002246 RMS 0.000000394 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -6.78D-09 DEPred=-7.27D-09 R= 9.32D-01 Trust test= 9.32D-01 RLast= 1.17D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00072 0.00258 0.00307 0.00368 0.00542 Eigenvalues --- 0.00794 0.01014 0.01079 0.01456 0.01612 Eigenvalues --- 0.01819 0.01924 0.01980 0.02065 0.02081 Eigenvalues --- 0.02141 0.02153 0.02170 0.02188 0.02201 Eigenvalues --- 0.02207 0.02216 0.02222 0.02236 0.02252 Eigenvalues --- 0.02259 0.02270 0.02283 0.02366 0.02410 Eigenvalues --- 0.02512 0.02601 0.02673 0.03462 0.04568 Eigenvalues --- 0.04932 0.05029 0.05213 0.05333 0.05583 Eigenvalues --- 0.05643 0.05786 0.06322 0.06695 0.07409 Eigenvalues --- 0.07940 0.08029 0.08539 0.09966 0.12869 Eigenvalues --- 0.15147 0.15575 0.15762 0.15855 0.15953 Eigenvalues --- 0.15987 0.15995 0.16004 0.16009 0.16022 Eigenvalues --- 0.16032 0.16075 0.16210 0.17262 0.18694 Eigenvalues --- 0.19420 0.19902 0.20591 0.22046 0.22116 Eigenvalues --- 0.22414 0.22851 0.23359 0.23520 0.23725 Eigenvalues --- 0.23906 0.24077 0.24702 0.24860 0.25003 Eigenvalues --- 0.25098 0.25561 0.25779 0.25903 0.26278 Eigenvalues --- 0.27411 0.28788 0.29317 0.30827 0.31362 Eigenvalues --- 0.33281 0.33492 0.34081 0.34483 0.34511 Eigenvalues --- 0.34611 0.34912 0.35072 0.35401 0.35412 Eigenvalues --- 0.35459 0.35521 0.35527 0.35617 0.35797 Eigenvalues --- 0.35984 0.36089 0.36405 0.36758 0.38537 Eigenvalues --- 0.39178 0.40727 0.41142 0.42643 0.43762 Eigenvalues --- 0.44269 0.45190 0.45580 0.46413 0.46628 Eigenvalues --- 0.47133 0.47738 0.47912 0.48132 0.49029 Eigenvalues --- 0.49759 0.50860 0.51204 0.51478 0.53725 Eigenvalues --- 0.54099 0.55508 0.57311 0.57711 0.59987 Eigenvalues --- 0.64919 0.74735 1.27735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.05591496D-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=F Rises=F RFO-DIIS coefs: 0.83702 0.16298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012407 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 3.28327 -0.00000 0.00001 -0.00001 -0.00000 3.28327 R2 3.24201 -0.00000 0.00001 -0.00001 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 -0.00001 -0.00001 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00001 -0.00001 0.00000 2.54705 R8 2.54724 0.00000 -0.00000 0.00001 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00001 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 -0.00001 0.00001 0.00000 2.46129 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 0.00000 -0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89424 0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 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-0.00013 D98 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D99 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00001 0.00408 D101 -3.10972 -0.00000 -0.00001 -0.00001 -0.00002 -3.10974 D102 0.01955 -0.00000 -0.00001 -0.00000 -0.00001 0.01954 D103 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 -0.00000 0.00001 0.00000 3.12784 D105 -0.02521 0.00000 0.00001 0.00000 0.00001 -0.02520 D106 3.10740 0.00000 0.00001 0.00000 0.00002 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00001 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00001 -0.00000 0.00001 -0.00007 D109 -3.14120 0.00000 -0.00000 0.00000 -0.00000 -3.14120 D110 0.00206 0.00000 -0.00000 -0.00000 -0.00000 0.00206 D111 0.01285 -0.00000 -0.00000 -0.00000 -0.00001 0.01284 D112 -3.12707 -0.00000 -0.00000 -0.00000 -0.00001 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00160 0.00000 0.00001 -0.00000 0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13832 0.00000 0.00001 -0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 -0.00001 0.00000 -0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00001 0.00000 3.13380 D122 0.00104 -0.00000 -0.00001 0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000763 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-4.818426D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989576 7.932696 6.655203 2 9 0 -2.048457 10.786304 2.831775 3 9 0 2.369613 9.510086 -0.033285 4 8 0 1.063258 8.401852 4.432473 5 7 0 1.116150 11.122834 5.115042 6 7 0 2.082081 10.826774 6.007233 7 7 0 2.796553 12.409305 4.554792 8 7 0 -0.504010 7.371616 6.474172 9 7 0 3.790328 4.335367 11.992550 10 6 0 3.063907 11.625430 5.630439 11 6 0 1.562548 12.059188 4.254273 12 6 0 -0.124547 10.393496 5.118204 13 6 0 -0.076254 9.167869 4.167954 14 6 0 -1.366543 8.305725 4.350766 15 6 0 -1.345540 7.084238 3.427071 16 6 0 -1.491306 7.859255 5.778580 17 6 0 -2.204445 7.262063 8.025272 18 6 0 -0.879868 7.033835 7.754595 19 6 0 3.001847 4.797975 11.275755 20 6 0 0.115776 6.469314 8.673843 21 6 0 -0.119561 6.404969 10.053569 22 6 0 0.820881 5.856418 10.908804 23 6 0 2.028324 5.364732 10.395354 24 6 0 2.278096 5.434416 9.019401 25 6 0 1.328985 5.981813 8.171420 26 6 0 0.036611 9.654001 2.730896 27 6 0 1.163775 9.344272 1.971477 28 6 0 1.277976 9.821967 0.674991 29 6 0 0.301329 10.612552 0.089016 30 6 0 -0.827796 10.929818 0.836439 31 6 0 -0.939398 10.449636 2.130136 32 1 0 4.007956 11.647174 6.157287 33 1 0 0.960153 12.445543 3.443439 34 1 0 0.944310 8.018618 5.319624 35 1 0 -2.230678 8.930523 4.106706 36 1 0 -2.751804 7.052623 8.932915 37 1 0 -1.038873 6.806159 10.468506 38 1 0 0.634316 5.812748 11.976574 39 1 0 3.215016 5.056843 8.623780 40 1 0 1.516961 6.032214 7.104692 41 1 0 1.949485 8.739805 2.406823 42 1 0 0.429819 10.968743 -0.926743 43 1 0 -1.624421 11.544365 0.431897 44 1 0 -0.941877 11.060899 4.837139 45 1 0 -0.279916 10.058414 6.145530 46 1 0 -0.449789 6.490493 3.621321 47 1 0 -2.227584 6.459927 3.592028 48 1 0 -1.333173 7.398102 2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862858 0.000000 3 F 8.714639 5.418177 0.000000 4 O 4.646084 4.234456 4.783068 0.000000 5 N 5.422735 3.916797 5.538718 2.805787 0.000000 6 N 5.875138 5.210232 6.189039 3.065635 1.347842 7 N 7.611244 5.392313 5.444097 4.367946 2.189211 8 N 2.554530 5.226134 7.428173 2.772409 4.306250 9 N 9.348537 12.634310 13.168783 9.007107 10.026018 10 C 7.164571 5.888372 6.085597 3.978590 2.076535 11 C 6.596531 4.084494 5.052963 3.695558 1.347944 12 C 4.077535 3.013882 5.791294 2.418213 1.439192 13 C 4.024861 2.879981 4.873375 1.398299 2.478042 14 C 2.843205 2.987577 5.884662 2.433074 3.831969 15 C 3.720695 3.814940 5.626826 2.923910 5.021894 16 C 1.737433 4.190669 7.170057 2.938063 4.229664 17 C 1.715596 6.278298 9.534986 4.988508 5.865265 18 C 2.543124 6.299269 8.794431 4.084569 5.260346 19 C 8.189818 11.518093 12.267766 7.973491 9.028514 20 C 3.982411 7.579582 9.494217 4.756222 5.943152 21 C 4.703172 8.664355 10.843540 6.081391 6.940769 22 C 6.076482 9.888138 11.639466 6.962819 7.835176 23 C 6.764797 10.159789 11.227508 6.761021 7.865716 24 C 6.291200 9.254647 9.928272 5.596554 6.996587 25 C 4.975422 7.937384 8.991596 4.461718 5.984717 26 C 5.246035 2.374825 3.619987 2.348882 3.001171 27 C 6.417177 3.624639 2.345338 2.637188 3.612140 28 C 7.585794 4.080051 1.338132 4.022623 4.629524 29 C 7.818343 3.615856 2.346953 4.932884 5.117154 30 C 6.893043 2.343497 3.604925 4.785202 4.703470 31 C 5.569061 1.354863 4.063582 3.674889 3.686209 32 H 7.937929 6.962777 6.750888 4.709389 3.118293 33 H 6.803056 3.489834 4.763517 4.164163 2.137324 34 H 4.155311 4.775577 5.736689 0.973681 3.115692 35 H 2.840144 2.258889 6.215955 3.351959 4.126043 36 H 2.453373 7.187419 10.614178 6.052197 6.789981 37 H 4.428951 8.670668 11.367348 6.587783 7.206759 38 H 6.778183 10.749925 12.685357 7.987548 8.689638 39 H 7.116374 9.699392 9.771943 5.778080 7.315240 40 H 4.911491 7.319249 7.985821 3.600249 5.480308 41 H 6.564638 4.511351 2.593062 2.236709 3.702394 42 H 8.854136 4.505728 2.586262 5.975898 6.082595 43 H 7.323751 2.552229 4.506329 5.753573 5.442450 44 H 4.157413 2.306818 6.090322 3.354825 2.077629 45 H 3.481479 3.826034 6.745252 2.735485 2.035656 46 H 4.211282 4.651142 5.515716 2.569158 5.112920 47 H 3.483205 4.396319 6.601560 3.912425 5.936568 48 H 4.615710 3.492196 4.898592 3.310900 5.229910 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340969 6.321080 0.000000 9 N 8.993358 11.022537 7.623164 0.000000 10 C 1.320534 1.357555 5.615769 9.703049 0.000000 11 C 2.204910 1.317445 5.583184 11.158017 2.082320 12 C 2.418121 3.593570 3.333827 9.964126 3.456341 13 C 3.285320 4.348514 2.954343 9.976364 4.247244 14 C 4.581766 5.849133 2.474950 10.037625 5.682156 15 C 5.693189 6.839958 3.174206 10.358612 6.702275 16 C 4.650543 6.370742 1.302457 8.884079 5.912359 17 C 5.929076 7.971719 2.304212 7.761581 7.247740 18 C 5.119843 7.256065 1.376535 6.859498 6.414682 19 C 8.059138 10.156074 6.478415 1.161681 8.859322 20 C 5.473995 7.709517 2.456997 5.391649 6.673779 21 C 6.385328 8.648255 3.727504 4.830128 7.546639 22 C 7.093691 9.339008 4.870022 3.507950 8.134728 23 C 7.006596 9.183047 5.080941 2.591387 7.935564 24 C 6.179733 8.297627 4.239227 3.512032 7.101494 25 C 5.359524 7.519734 2.858684 4.834255 6.427826 26 C 4.036549 4.305296 4.417428 11.320623 4.632322 27 C 4.396411 4.328269 5.191064 11.506946 4.711920 28 C 5.485347 4.904411 6.542950 12.825826 5.567629 29 C 6.184033 5.421957 7.205724 13.902168 6.274164 30 C 5.934233 5.399161 6.674555 13.757640 6.213829 31 C 4.929853 4.865859 5.341762 12.530834 5.446198 32 H 2.098706 2.148565 6.224038 9.357360 1.081327 33 H 3.232983 2.146808 6.088830 12.119082 3.143460 34 H 3.106938 4.826376 1.961944 8.135975 4.195043 35 H 5.080124 6.129907 3.319107 10.934098 6.133264 36 H 6.794871 8.868273 3.346603 7.716497 8.101815 37 H 6.768209 9.004318 4.069462 5.634599 7.966497 38 H 7.929030 10.162317 5.831148 3.484727 8.942238 39 H 6.435990 8.413708 4.879564 3.492867 7.220060 40 H 4.950918 6.986175 2.505170 5.651428 5.987532 41 H 4.163649 4.335495 4.943167 10.708591 4.467714 42 H 7.129526 6.141976 8.281600 14.906469 7.096921 43 H 6.733310 6.106667 7.428071 14.660758 7.000845 44 H 3.250885 3.984191 4.059854 10.900754 4.122418 45 H 2.487676 4.185905 2.716083 9.138260 3.728541 46 H 5.559341 6.814869 2.986314 9.628116 6.538364 47 H 6.593617 7.846271 3.479747 10.549776 7.670556 48 H 6.047714 6.848027 4.177140 11.314907 6.911470 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.324583 1.551603 0.000000 14 C 4.762076 2.547607 1.562548 0.000000 15 C 5.821629 3.911770 2.549806 1.531563 0.000000 16 C 5.411929 2.954066 2.511765 1.501185 2.480221 17 C 7.170988 4.752146 4.800021 3.910666 4.681111 18 C 6.593316 4.336864 4.250164 3.666144 4.352799 19 C 10.202843 8.888174 8.893341 8.907447 9.258974 20 C 7.271344 5.300899 5.255674 4.925309 5.481076 21 C 8.272334 6.345565 6.501996 6.139202 6.773102 22 C 9.127278 7.416870 7.563704 7.334289 7.885255 23 C 9.096458 7.600765 7.594314 7.530711 7.930739 24 C 8.191828 6.751630 6.558824 6.582094 6.864897 25 C 7.234160 5.558582 5.305977 5.221479 5.556732 26 C 3.230183 2.504409 1.521249 2.531930 2.999781 27 C 3.569447 3.558446 2.528498 3.625204 3.677386 28 C 4.230532 4.694237 3.802969 4.775331 4.685290 29 C 4.586153 5.051939 4.343663 5.125013 5.128722 30 C 4.320974 4.372152 3.842951 4.418892 4.665611 31 C 3.655455 3.097690 2.557469 3.116088 3.629449 32 H 3.125898 4.441732 5.175439 6.581340 7.545488 33 H 1.081482 2.862221 3.513148 4.834754 5.836101 34 H 4.224144 2.612101 1.920592 2.522134 3.114200 35 H 4.919236 2.756666 2.168324 1.093923 2.157346 36 H 8.097469 5.711036 5.859837 4.948263 5.682684 37 H 8.542739 6.506205 6.797151 6.307361 7.053593 38 H 9.975648 8.282293 8.528558 8.268696 8.867385 39 H 8.417606 7.205666 6.898361 7.057236 7.205192 40 H 6.667187 5.065716 4.582041 4.589942 4.777611 41 H 3.818520 3.793137 2.718168 3.868253 3.826095 42 H 5.414339 6.097509 5.427263 6.178242 6.098932 43 H 5.003236 5.053275 4.690701 5.090463 5.379737 44 H 2.758343 1.091995 2.186476 2.829821 4.238523 45 H 3.312797 1.091704 2.178384 2.733835 4.167889 46 H 5.954871 4.192836 2.758020 2.160461 1.092078 47 H 6.793776 4.714334 3.506118 2.173487 1.093150 48 H 5.798528 4.234338 2.812089 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227062 1.371079 0.000000 19 C 7.731674 6.613837 5.697837 0.000000 20 C 3.591266 2.536241 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501763 3.717440 1.401131 22 C 5.973002 4.409443 3.771988 2.451850 2.422368 23 C 6.318626 5.208981 4.268148 1.429709 2.800275 24 C 5.530927 4.941838 3.759071 2.453570 2.421994 25 C 4.147832 3.761054 2.481839 3.719790 1.400701 26 C 3.852795 6.226887 5.739578 10.265877 6.742931 27 C 4.873271 7.233874 6.554315 10.517458 7.367863 28 C 6.129257 8.526840 7.908904 11.856999 8.750578 29 C 6.570033 8.971558 8.541870 12.893612 9.534155 30 C 5.856054 8.186997 7.939917 12.698228 9.067046 31 C 4.508417 6.820088 6.580713 11.450635 7.731524 32 H 6.688321 7.830229 6.908336 8.609442 6.949270 33 H 5.700577 7.607650 7.159492 11.135483 7.986577 34 H 2.483599 4.219901 3.197891 7.076828 3.786502 35 H 2.118832 4.259062 4.327725 9.790431 5.694044 36 H 3.491323 1.080408 2.211998 6.608845 2.937750 37 H 4.827950 2.745140 2.728082 4.583871 2.160438 38 H 6.864516 5.076600 4.648539 2.669479 3.407051 39 H 6.172369 5.881476 4.629477 2.673092 3.406299 40 H 3.761160 4.026023 2.677762 4.596302 2.148630 41 H 4.897260 7.141836 6.286035 9.762348 6.913259 42 H 7.636818 10.040786 9.621039 13.913829 10.607296 43 H 6.494981 8.736926 8.632563 13.583276 9.834332 44 H 3.382117 5.117560 4.973192 9.809840 6.076313 45 H 2.537404 3.880311 3.478090 8.047446 4.408013 46 H 2.758991 4.803011 4.190959 8.565557 5.084121 47 H 2.698376 4.505287 4.412785 9.441858 5.596094 48 H 3.433132 5.713495 5.405726 10.231484 6.524688 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050685 9.006035 7.897750 6.689881 27 C 8.695209 9.599923 9.356596 8.136456 7.054978 28 C 10.079023 10.984782 10.719861 9.480507 8.422935 29 C 10.824658 11.830408 11.693704 10.510589 9.371503 30 C 10.292295 11.397809 11.423680 10.334741 9.106943 31 C 8.933770 10.062865 10.147780 9.108604 7.848829 32 H 7.726456 8.140468 7.832575 7.055669 6.582547 33 H 9.019320 9.958295 9.980380 9.054514 8.016835 34 H 5.113308 5.994103 5.829342 4.705893 3.525519 35 H 6.797088 8.064159 8.390533 7.529036 6.155322 36 H 2.933261 4.254306 5.276108 5.284502 4.287114 37 H 1.085477 2.134140 3.389802 3.870900 3.400427 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048278 8.672598 7.399984 6.420445 42 H 11.903658 12.898409 12.733814 11.531291 10.414150 43 H 11.011564 12.169544 12.280100 11.238609 9.978216 44 H 7.040243 8.188959 8.494831 7.714717 6.486244 45 H 5.352208 6.446495 6.739408 6.015306 4.828195 46 H 6.441286 7.424557 7.300404 6.139700 4.911842 47 H 6.796932 7.949375 8.099225 7.128058 5.817956 48 H 7.831932 8.930462 8.926159 7.808700 6.529222 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381247 2.725466 2.394184 1.384443 32 H 5.611103 5.560012 6.390598 7.185641 7.225685 33 H 3.025450 3.438898 3.827331 3.878925 3.505800 34 H 3.193730 3.607716 4.993598 5.873771 5.631554 35 H 2.748977 4.031464 4.988186 5.038067 4.081655 36 H 7.280623 8.309334 9.596963 10.010458 9.180816 37 H 8.314895 9.137460 10.505990 11.136363 10.479782 38 H 10.029709 10.623275 12.008910 12.824315 12.346044 39 H 8.121713 8.175744 9.467935 10.592341 10.558355 40 H 5.868465 6.119181 7.467289 8.466226 8.293095 41 H 2.144730 1.082704 2.149707 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715338 3.948747 4.877108 4.928616 4.004473 45 H 3.453037 4.474032 5.692955 6.109524 5.407954 46 H 3.322232 3.670100 4.771243 5.480213 5.254148 47 H 4.008771 4.737821 5.665808 5.992562 5.434392 48 H 2.662396 3.192086 3.949822 4.272469 3.887383 31 32 33 34 35 31 C 0.000000 32 H 6.490636 0.000000 33 H 3.052327 4.158301 0.000000 34 H 4.430693 4.822242 4.808117 0.000000 35 H 2.807479 7.106732 4.793401 3.518990 0.000000 36 H 7.816797 8.631823 8.543802 5.258353 5.204841 37 H 9.100178 8.215383 9.227693 5.649252 6.812181 38 H 10.996802 8.904273 10.812703 7.019754 8.936640 39 H 9.407911 7.081300 9.301249 4.984543 8.066284 40 H 7.091794 6.215337 7.405782 2.731337 5.606507 41 H 3.368341 5.172627 3.973140 3.164632 4.516607 42 H 3.389503 7.965351 4.643348 6.927123 6.047164 43 H 2.133472 8.032081 4.069585 6.551270 4.550158 44 H 2.775161 5.156293 2.734476 3.611920 2.594811 45 H 4.087953 4.572761 3.812801 2.518256 3.038818 46 H 4.258892 7.272824 6.122271 2.676362 3.059560 47 H 4.440083 8.507059 6.783167 3.933831 2.523638 48 H 3.086984 7.800536 5.645033 3.769875 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718788 2.461848 0.000000 39 H 6.299336 4.955672 4.297980 0.000000 40 H 4.754575 4.294941 4.956053 2.478380 0.000000 41 H 8.218185 8.812491 10.093437 7.335962 5.439495 42 H 11.075720 12.220305 13.896823 11.572397 9.489739 43 H 9.680601 11.114269 13.085599 11.515860 9.207513 44 H 6.009783 7.058648 8.999945 8.226002 6.039484 45 H 4.786912 5.462719 7.270665 6.585741 4.512100 46 H 5.816209 6.879724 8.452507 6.364805 4.026413 47 H 5.399182 6.987049 8.883126 7.543810 5.152026 48 H 6.713377 8.115237 9.923407 8.071513 5.684134 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433271 5.925570 4.483945 0.000000 45 H 4.548284 7.165854 6.054861 1.776248 0.000000 46 H 3.505842 6.443083 6.090468 4.754890 4.373848 47 H 4.904128 6.914514 6.016789 4.936830 4.823162 48 H 3.546367 5.176267 4.590464 4.427816 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340547 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5093878905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4719724995 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000101 0.000032 -0.000054 Rot= 1.000000 -0.000002 0.000002 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000713 -0.000000849 -0.000000720 2 9 0.000000099 -0.000000340 -0.000000177 3 9 0.000000774 0.000000833 0.000000408 4 8 0.000001260 0.000000676 -0.000000487 5 7 -0.000001098 0.000001422 -0.000001200 6 7 0.000000113 0.000000574 0.000001599 7 7 -0.000000949 0.000001026 0.000000785 8 7 -0.000000708 -0.000000090 -0.000000624 9 7 0.000000085 0.000000317 0.000000755 10 6 -0.000000646 0.000000193 0.000000477 11 6 -0.000000124 -0.000000567 0.000000739 12 6 -0.000001224 -0.000000524 -0.000000227 13 6 0.000000040 -0.000000147 0.000000311 14 6 -0.000000165 -0.000000714 -0.000000410 15 6 0.000000485 -0.000000252 -0.000000766 16 6 0.000000944 -0.000000395 -0.000000118 17 6 0.000000093 -0.000000975 -0.000000240 18 6 0.000000015 -0.000000391 0.000000331 19 6 -0.000000384 -0.000000068 -0.000000271 20 6 -0.000000191 -0.000000360 -0.000000262 21 6 -0.000000354 -0.000000349 -0.000000411 22 6 -0.000000392 -0.000000296 -0.000000148 23 6 -0.000000286 0.000000195 0.000000321 24 6 0.000000086 0.000000246 -0.000000044 25 6 -0.000000064 0.000000081 0.000000044 26 6 0.000000361 0.000000136 -0.000000250 27 6 0.000000312 0.000000471 0.000000349 28 6 0.000000423 0.000000488 0.000000095 29 6 0.000000722 0.000000495 0.000000084 30 6 0.000000304 0.000000086 -0.000000043 31 6 -0.000000232 -0.000000204 0.000000087 32 1 -0.000000805 0.000000785 0.000000847 33 1 -0.000000454 0.000000264 0.000000624 34 1 -0.000000243 0.000000122 0.000000286 35 1 0.000000182 -0.000000084 -0.000000533 36 1 -0.000000191 -0.000001009 -0.000000616 37 1 -0.000000474 -0.000000719 -0.000000462 38 1 -0.000000516 -0.000000410 -0.000000076 39 1 0.000000251 0.000000439 0.000000245 40 1 0.000000278 0.000000086 0.000000123 41 1 0.000000614 0.000000507 0.000000436 42 1 0.000000551 0.000000443 0.000000197 43 1 0.000000191 -0.000000069 -0.000000122 44 1 -0.000000370 -0.000000036 0.000000164 45 1 -0.000000267 -0.000000584 -0.000000029 46 1 0.000000898 0.000000040 -0.000000228 47 1 0.000000949 -0.000000275 -0.000000502 48 1 0.000000821 -0.000000217 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001599 RMS 0.000000524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001182 RMS 0.000000193 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -3.80D-10 DEPred=-4.82D-10 R= 7.89D-01 Trust test= 7.89D-01 RLast= 4.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= 0 Eigenvalues --- 0.00254 0.00268 0.00336 0.00402 0.00529 Eigenvalues --- 0.00747 0.01006 0.01101 0.01513 0.01609 Eigenvalues --- 0.01815 0.01881 0.01962 0.02064 0.02080 Eigenvalues --- 0.02108 0.02142 0.02155 0.02188 0.02198 Eigenvalues --- 0.02207 0.02210 0.02220 0.02236 0.02249 Eigenvalues --- 0.02253 0.02262 0.02283 0.02365 0.02418 Eigenvalues --- 0.02492 0.02589 0.02690 0.03485 0.04519 Eigenvalues --- 0.04580 0.04998 0.05150 0.05357 0.05573 Eigenvalues --- 0.05628 0.05778 0.06405 0.06730 0.07344 Eigenvalues --- 0.07951 0.08132 0.08508 0.09965 0.12743 Eigenvalues --- 0.14255 0.15524 0.15762 0.15848 0.15969 Eigenvalues --- 0.15984 0.15998 0.16005 0.16011 0.16021 Eigenvalues --- 0.16051 0.16062 0.16173 0.16726 0.18544 Eigenvalues --- 0.19562 0.20068 0.21332 0.21830 0.22071 Eigenvalues --- 0.22419 0.22852 0.23349 0.23525 0.23777 Eigenvalues --- 0.23939 0.24170 0.24751 0.24856 0.25009 Eigenvalues --- 0.25087 0.25643 0.25694 0.25905 0.26407 Eigenvalues --- 0.27468 0.28806 0.29319 0.30790 0.31327 Eigenvalues --- 0.33111 0.33360 0.34038 0.34476 0.34508 Eigenvalues --- 0.34601 0.34895 0.35067 0.35393 0.35412 Eigenvalues --- 0.35453 0.35496 0.35524 0.35588 0.35728 Eigenvalues --- 0.36001 0.36121 0.36752 0.36826 0.38582 Eigenvalues --- 0.38839 0.41016 0.41192 0.42683 0.43334 Eigenvalues --- 0.44322 0.45200 0.45579 0.46596 0.46736 Eigenvalues --- 0.47231 0.47728 0.47856 0.48207 0.48918 Eigenvalues --- 0.49947 0.50878 0.51163 0.51266 0.53452 Eigenvalues --- 0.54083 0.55273 0.57346 0.57701 0.60035 Eigenvalues --- 0.64557 0.75023 1.27649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.83801550D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84856 0.20244 -0.05100 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00001 0.00000 3.28328 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 -0.00000 0.00001 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10023 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 -0.00000 0.00001 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 -0.00000 0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 0.00000 1.91235 A17 1.85490 0.00000 -0.00000 -0.00000 -0.00001 1.85490 A18 1.92670 0.00000 0.00000 0.00000 0.00001 1.92671 A19 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 -0.00000 0.00001 0.00000 1.90543 A26 1.92635 -0.00000 0.00000 -0.00001 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88711 -0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90900 0.00000 -0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 -0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11159 0.00000 -0.00000 0.00000 0.00000 2.11159 A44 2.24340 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 -0.00000 0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 -0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 -0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 -0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 0.00000 -0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 A76 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 -0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 -0.00000 -0.00000 -0.00001 3.14457 D1 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D2 3.13028 -0.00000 0.00000 -0.00001 -0.00001 3.13027 D3 0.00785 0.00000 -0.00000 0.00000 -0.00000 0.00785 D4 -3.10852 0.00000 -0.00000 0.00000 -0.00000 -3.10852 D5 1.17169 0.00000 -0.00000 0.00001 0.00001 1.17170 D6 -0.94570 -0.00000 -0.00000 0.00001 0.00001 -0.94569 D7 -3.04306 0.00000 -0.00001 0.00002 0.00001 -3.04305 D8 0.00975 -0.00000 -0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00001 -0.00002 -0.00001 3.06965 D10 -0.01215 -0.00000 0.00000 -0.00001 -0.00000 -0.01215 D11 3.13150 0.00000 -0.00000 0.00000 0.00000 3.13150 D12 -3.06207 -0.00000 -0.00001 0.00001 0.00001 -3.06207 D13 0.08157 0.00000 -0.00001 0.00002 0.00001 0.08158 D14 -1.59781 -0.00000 -0.00004 -0.00001 -0.00004 -1.59786 D15 2.54302 -0.00000 -0.00004 -0.00001 -0.00005 2.54297 D16 0.49284 -0.00000 -0.00004 -0.00001 -0.00005 0.49279 D17 1.44379 -0.00000 -0.00003 -0.00003 -0.00006 1.44374 D18 -0.69855 -0.00000 -0.00003 -0.00004 -0.00006 -0.69862 D19 -2.74873 -0.00000 -0.00003 -0.00004 -0.00007 -2.74880 D20 -0.00461 0.00000 -0.00000 0.00000 0.00000 -0.00461 D21 3.12965 0.00000 0.00000 -0.00000 -0.00000 3.12964 D22 -0.00233 -0.00000 0.00000 -0.00001 -0.00000 -0.00233 D23 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13645 D24 0.00853 0.00000 -0.00000 0.00001 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D115 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.119130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932660 6.655192 2 9 0 -2.048455 10.786326 2.831781 3 9 0 2.369584 9.510054 -0.033305 4 8 0 1.063258 8.401867 4.432473 5 7 0 1.116161 11.122832 5.115052 6 7 0 2.082059 10.826792 6.007289 7 7 0 2.796608 12.409247 4.554803 8 7 0 -0.504011 7.371633 6.474174 9 7 0 3.790342 4.335405 11.992556 10 6 0 3.063913 11.625412 5.630491 11 6 0 1.562607 12.059139 4.254258 12 6 0 -0.124546 10.393508 5.118203 13 6 0 -0.076256 9.167881 4.167953 14 6 0 -1.366548 8.305740 4.350768 15 6 0 -1.345553 7.084257 3.427067 16 6 0 -1.491310 7.859261 5.778581 17 6 0 -2.204455 7.262026 8.025260 18 6 0 -0.879871 7.033829 7.754591 19 6 0 3.001860 4.798001 11.275755 20 6 0 0.115776 6.469316 8.673839 21 6 0 -0.119574 6.404942 10.053562 22 6 0 0.820872 5.856399 10.908798 23 6 0 2.028332 5.364751 10.395353 24 6 0 2.278118 5.434465 9.019404 25 6 0 1.329003 5.981853 8.171422 26 6 0 0.036604 9.654007 2.730893 27 6 0 1.163760 9.344263 1.971467 28 6 0 1.277955 9.821950 0.674978 29 6 0 0.301311 10.612539 0.089005 30 6 0 -0.827807 10.929819 0.836435 31 6 0 -0.939404 10.449645 2.130136 32 1 0 4.007945 11.647161 6.157369 33 1 0 0.960246 12.445474 3.443389 34 1 0 0.944304 8.018628 5.319622 35 1 0 -2.230679 8.930546 4.106714 36 1 0 -2.751816 7.052564 8.932897 37 1 0 -1.038900 6.806102 10.468495 38 1 0 0.634296 5.812706 11.976566 39 1 0 3.215051 5.056920 8.623787 40 1 0 1.516990 6.032275 7.104697 41 1 0 1.949468 8.739794 2.406813 42 1 0 0.429794 10.968723 -0.926756 43 1 0 -1.624430 11.544371 0.431896 44 1 0 -0.941869 11.060920 4.837140 45 1 0 -0.279917 10.058422 6.145528 46 1 0 -0.449796 6.490518 3.621303 47 1 0 -2.227591 6.459941 3.592036 48 1 0 -1.333203 7.398125 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422769 3.916805 5.538745 2.805773 0.000000 6 N 5.875151 5.210243 6.189123 3.065658 1.347844 7 N 7.611279 5.392339 5.444116 4.367902 2.189211 8 N 2.554530 5.226133 7.428168 2.772410 4.306236 9 N 9.348538 12.634307 13.168784 9.007106 10.025990 10 C 7.164589 5.888391 6.085673 3.978581 2.076536 11 C 6.596576 4.084515 5.052944 3.695504 1.347943 12 C 4.077572 3.013878 5.791305 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720677 3.814937 5.626802 2.923920 5.021894 16 C 1.737435 4.190674 7.170051 2.938068 4.229666 17 C 1.715597 6.278316 9.534984 4.988517 5.865290 18 C 2.543126 6.299276 8.794428 4.084574 5.260347 19 C 8.189820 11.518090 12.267765 7.973490 9.028489 20 C 3.982412 7.579585 9.494214 4.756224 5.943143 21 C 4.703172 8.664365 10.843547 6.081401 6.940778 22 C 6.076482 9.888145 11.639472 6.962826 7.835177 23 C 6.764799 10.159788 11.227506 6.761019 7.865694 24 C 6.291202 9.254638 9.928259 5.596544 6.996544 25 C 4.975424 7.937376 8.991582 4.461707 5.984678 26 C 5.246047 2.374825 3.619987 2.348882 3.001184 27 C 6.417181 3.624639 2.345338 2.637188 3.612160 28 C 7.585797 4.080052 1.338132 4.022623 4.629550 29 C 7.818350 3.615856 2.346953 4.932884 5.117179 30 C 6.893055 2.343497 3.604925 4.785202 4.703491 31 C 5.569077 1.354863 4.063583 3.674889 3.686225 32 H 7.937937 6.962798 6.750992 4.709393 3.118294 33 H 6.803115 3.489859 4.763436 4.164091 2.137323 34 H 4.155317 4.775574 5.736689 0.973682 3.115681 35 H 2.840152 2.258889 6.215948 3.351961 4.126040 36 H 2.453374 7.187441 10.614177 6.052208 6.790012 37 H 4.428951 8.670686 11.367362 6.587799 7.206789 38 H 6.778183 10.749936 12.685370 7.987559 8.689649 39 H 7.116376 9.699377 9.771922 5.778062 7.315179 40 H 4.911495 7.319236 7.985796 3.600226 5.480249 41 H 6.564639 4.511350 2.593063 2.236708 3.702409 42 H 8.854141 4.505729 2.586262 5.975898 6.082622 43 H 7.323765 2.552230 4.506329 5.753574 5.442470 44 H 4.157462 2.306816 6.090331 3.354826 2.077632 45 H 3.481516 3.826027 6.745260 2.735480 2.035653 46 H 4.211272 4.651131 5.515674 2.569160 5.112910 47 H 3.483170 4.396326 6.601538 3.912429 5.936566 48 H 4.615690 3.492189 4.898577 3.310922 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340952 6.321047 0.000000 9 N 8.993317 11.022459 7.623167 0.000000 10 C 1.320533 1.357555 5.615738 9.702977 0.000000 11 C 2.204909 1.317445 5.583158 11.157962 2.082320 12 C 2.418121 3.593573 3.333824 9.964120 3.456341 13 C 3.285341 4.348501 2.954342 9.976362 4.247251 14 C 4.581773 5.849125 2.474951 10.037629 5.682156 15 C 5.693209 6.839942 3.174215 10.358630 6.702280 16 C 4.650539 6.370734 1.302456 8.884081 5.912350 17 C 5.929078 7.971737 2.304212 7.761581 7.247741 18 C 5.119830 7.256050 1.376535 6.859499 6.414660 19 C 8.059100 10.156003 6.478417 1.161681 8.859254 20 C 5.473971 7.709482 2.456998 5.391650 6.673740 21 C 6.385316 8.648245 3.727506 4.830126 7.546618 22 C 7.093672 9.338983 4.870024 3.507949 8.134695 23 C 7.006560 9.182985 5.080943 2.591387 7.935503 24 C 6.179682 8.297535 4.239228 3.512034 7.101410 25 C 5.359477 7.519654 2.858685 4.834257 6.427752 26 C 4.036592 4.305301 4.417426 11.320622 4.632354 27 C 4.396478 4.328272 5.191059 11.506946 4.711972 28 C 5.485420 4.904433 6.542945 12.825827 5.567696 29 C 6.184096 5.421994 7.205720 13.902168 6.274229 30 C 5.934278 5.399199 6.674552 13.757639 6.213880 31 C 4.929888 4.865885 5.341760 12.530832 5.446234 32 H 2.098706 2.148565 6.224006 9.357271 1.081327 33 H 3.232983 2.146807 6.088807 12.119031 3.143459 34 H 3.106952 4.826335 1.961940 8.135976 4.195029 35 H 5.080122 6.129908 3.319105 10.934099 6.133263 36 H 6.794874 8.868301 3.346602 7.716495 8.101822 37 H 6.768212 9.004339 4.069464 5.634597 7.966499 38 H 7.929019 10.162309 5.831150 3.484723 8.942217 39 H 6.435927 8.413587 4.879565 3.492871 7.219954 40 H 4.950859 6.986069 2.505171 5.651430 5.987440 41 H 4.163720 4.335481 4.943162 10.708591 4.467760 42 H 7.129593 6.142020 8.281595 14.906469 7.096993 43 H 6.733348 6.106713 7.428069 14.660757 7.000894 44 H 3.250877 3.984207 4.059858 10.900750 4.122420 45 H 2.487656 4.185904 2.716075 9.138253 3.728528 46 H 5.559361 6.814831 2.986332 9.628144 6.538358 47 H 6.593627 7.846257 3.479746 10.549782 7.670555 48 H 6.047750 6.848024 4.177151 11.314931 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324559 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821605 3.911770 2.549807 1.531563 0.000000 16 C 5.411926 2.954074 2.511769 1.501186 2.480220 17 C 7.171018 4.752177 4.800034 3.910668 4.681100 18 C 6.593312 4.336877 4.250170 3.666146 4.352800 19 C 10.202793 8.888169 8.893340 8.907450 9.258989 20 C 7.271323 5.300905 5.255677 4.925311 5.481082 21 C 8.272339 6.345585 6.502007 6.139205 6.773104 22 C 9.127270 7.416884 7.563712 7.334292 7.885260 23 C 9.096416 7.600763 7.594313 7.530713 7.930751 24 C 8.191757 6.751613 6.558815 6.582095 6.864914 25 C 7.234096 5.558566 5.305967 5.221479 5.556748 26 C 3.230168 2.504412 1.521249 2.531927 2.999772 27 C 3.569421 3.558454 2.528498 3.625197 3.677369 28 C 4.230519 4.694245 3.802969 4.775324 4.685269 29 C 4.586159 5.051946 4.343663 5.125006 5.128702 30 C 4.320990 4.372156 3.842951 4.418888 4.665595 31 C 3.655465 3.097691 2.557469 3.116085 3.629439 32 H 3.125897 4.441733 5.175452 6.581342 7.545500 33 H 1.081482 2.862226 3.513110 4.834738 5.836062 34 H 4.224101 2.612100 1.920590 2.522132 3.114203 35 H 4.919237 2.756659 2.168321 1.093923 2.157348 36 H 8.097511 5.711072 5.859852 4.948265 5.682670 37 H 8.542773 6.506240 6.797169 6.307365 7.053590 38 H 9.975656 8.282314 8.528570 8.268699 8.867389 39 H 8.417507 7.205636 6.898344 7.057235 7.205214 40 H 6.667097 5.065684 4.582022 4.589942 4.777634 41 H 3.818478 3.793144 2.718168 3.868246 3.826080 42 H 5.414350 6.097516 5.427263 6.178234 6.098910 43 H 5.003263 5.053277 4.690700 5.090460 5.379724 44 H 2.758367 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178381 2.733829 4.167885 46 H 5.954825 4.192832 2.758013 2.160460 1.092078 47 H 6.793759 4.714334 3.506118 2.173487 1.093150 48 H 5.798511 4.234341 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719340 3.032380 2.501763 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208981 4.268149 1.429709 2.800276 24 C 5.530928 4.941838 3.759071 2.453570 2.421994 25 C 4.147832 3.761055 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265876 6.742933 27 C 4.873267 7.233878 6.554315 10.517456 7.367861 28 C 6.129252 8.526842 7.908903 11.856997 8.750577 29 C 6.570030 8.971563 8.541871 12.893610 9.534154 30 C 5.856054 8.187006 7.939920 12.698226 9.067047 31 C 4.508419 6.820100 6.580717 11.450633 7.731525 32 H 6.688308 7.830219 6.908306 8.609359 6.949221 33 H 5.700578 7.607693 7.159496 11.135438 7.986564 34 H 2.483597 4.219906 3.197893 7.076828 3.786502 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608844 2.937749 37 H 4.827952 2.745138 2.728081 4.583871 2.160438 38 H 6.864518 5.076598 4.648539 2.669479 3.407052 39 H 6.172369 5.881477 4.629477 2.673093 3.406299 40 H 3.761161 4.026025 2.677763 4.596302 2.148631 41 H 4.897255 7.141836 6.286033 9.762345 6.913257 42 H 7.636815 10.040790 9.621040 13.913828 10.607295 43 H 6.494982 8.736938 8.632567 13.583274 9.834334 44 H 3.382133 5.117600 4.973211 9.809838 6.076323 45 H 2.537407 3.880344 3.478102 8.047442 4.408017 46 H 2.758995 4.803009 4.190969 8.565581 5.084137 47 H 2.698367 4.505259 4.412773 9.441861 5.596087 48 H 3.433132 5.713484 5.405730 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012633 9.050692 9.006034 7.897740 6.689871 27 C 8.695217 9.599929 9.356594 8.136445 7.054966 28 C 10.079031 10.984789 10.719859 9.480496 8.422922 29 C 10.824666 11.830415 11.693703 10.510578 9.371492 30 C 10.292305 11.397817 11.423679 10.334731 9.106933 31 C 8.933780 10.062872 10.147779 9.108595 7.848820 32 H 7.726421 8.140420 7.832500 7.055575 6.582465 33 H 9.019336 9.958296 9.980343 9.054445 8.016774 34 H 5.113316 5.994110 5.829342 4.705884 3.525508 35 H 6.797090 8.064160 8.390533 7.529034 6.155321 36 H 2.933258 4.254303 5.276107 5.284502 4.287114 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258646 9.048284 8.672595 7.399971 6.420431 42 H 11.903667 12.898416 12.733813 11.531280 10.414139 43 H 11.011574 12.169552 12.280099 11.238600 9.978208 44 H 7.040267 8.188976 8.494832 7.714704 6.486233 45 H 5.352229 6.446509 6.739405 6.015289 4.828177 46 H 6.441298 7.424573 7.300426 6.139728 4.911868 47 H 6.796917 7.949365 8.099225 7.128067 5.817964 48 H 7.831937 8.930472 8.926177 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611145 5.560081 6.390685 7.185723 7.225746 33 H 3.025401 3.438819 3.827260 3.878883 3.505788 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748974 4.031459 4.988179 5.038061 4.081651 36 H 7.280635 8.309339 9.596967 10.010465 9.180828 37 H 8.314912 9.137475 10.506005 11.136379 10.479799 38 H 10.029721 10.623287 12.008923 12.824327 12.346056 39 H 8.121695 8.175724 9.467915 10.592322 10.558337 40 H 5.868446 6.119158 7.467266 8.466205 8.293077 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715343 3.948754 4.877116 4.928623 4.004477 45 H 3.453038 4.474037 5.692961 6.109528 5.407955 46 H 3.322210 3.670066 4.771205 5.480178 5.254120 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662393 3.192079 3.949807 4.272450 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490679 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822236 4.808063 0.000000 35 H 2.807476 7.106730 4.793404 3.518986 0.000000 36 H 7.816812 8.631815 8.543861 5.258358 5.204847 37 H 9.100195 8.215370 9.227742 5.649266 6.812184 38 H 10.996814 8.904236 10.812722 7.019765 8.936642 39 H 9.407895 7.081184 9.301150 4.984527 8.066282 40 H 7.091777 6.215242 7.405691 2.731312 5.606505 41 H 3.368342 5.172695 3.973049 3.164632 4.516601 42 H 3.389504 7.965442 4.643311 6.927122 6.047158 43 H 2.133472 8.032138 4.069597 6.551269 4.550155 44 H 2.775164 5.156291 2.734514 3.611922 2.594813 45 H 4.087952 4.572745 3.812817 2.518253 3.038805 46 H 4.258872 7.272830 6.122203 2.676364 3.059560 47 H 4.440081 8.507061 6.783141 3.933825 2.523647 48 H 3.086973 7.800571 5.644992 3.769888 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718784 2.461848 0.000000 39 H 6.299337 4.955672 4.297980 0.000000 40 H 4.754578 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812504 10.093448 7.335940 5.439468 42 H 11.075726 12.220321 13.896836 11.572378 9.489719 43 H 9.680616 11.114286 13.085611 11.515844 9.207497 44 H 6.009829 7.058687 8.999969 8.225977 6.039460 45 H 4.786950 5.462755 7.270688 6.585712 4.512067 46 H 5.816203 6.879730 8.452520 6.364837 4.026446 47 H 5.399149 6.987025 8.883111 7.543828 5.152046 48 H 6.713363 8.115236 9.923415 8.071542 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483948 0.000000 45 H 4.548289 7.165859 6.054861 1.776249 0.000000 46 H 3.505809 6.443046 6.090444 4.754890 4.373844 47 H 4.904111 6.914499 6.016786 4.936839 4.823155 48 H 3.546366 5.176246 4.590446 4.427820 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086793789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712639943 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000005 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000882 -0.000000688 2 9 0.000000017 -0.000000359 -0.000000265 3 9 0.000000726 0.000000852 0.000000446 4 8 0.000000345 0.000000105 0.000000137 5 7 -0.000000371 0.000000326 0.000000235 6 7 -0.000000616 0.000000174 0.000000586 7 7 -0.000001035 0.000000547 0.000000805 8 7 0.000000238 -0.000000277 -0.000000279 9 7 -0.000000109 0.000000213 0.000000411 10 6 -0.000000645 0.000000728 0.000000558 11 6 -0.000000406 0.000000498 0.000000328 12 6 -0.000000569 -0.000000093 0.000000039 13 6 -0.000000152 -0.000000067 -0.000000001 14 6 0.000000271 -0.000000349 -0.000000196 15 6 0.000000729 -0.000000232 -0.000000431 16 6 -0.000000143 -0.000000322 -0.000000290 17 6 -0.000000167 -0.000000695 -0.000000526 18 6 -0.000000130 -0.000000436 -0.000000258 19 6 -0.000000299 0.000000281 0.000000121 20 6 -0.000000060 -0.000000318 -0.000000232 21 6 -0.000000346 -0.000000369 -0.000000267 22 6 -0.000000352 -0.000000293 -0.000000092 23 6 -0.000000161 0.000000005 0.000000081 24 6 0.000000017 0.000000199 0.000000076 25 6 0.000000067 0.000000008 0.000000014 26 6 0.000000260 0.000000184 0.000000047 27 6 0.000000453 0.000000442 0.000000209 28 6 0.000000584 0.000000548 0.000000178 29 6 0.000000462 0.000000406 0.000000150 30 6 0.000000305 0.000000088 -0.000000057 31 6 0.000000037 -0.000000055 -0.000000079 32 1 -0.000000801 0.000000743 0.000000903 33 1 -0.000000477 0.000000242 0.000000518 34 1 0.000000096 0.000000245 0.000000047 35 1 0.000000127 -0.000000455 -0.000000467 36 1 -0.000000265 -0.000000983 -0.000000653 37 1 -0.000000504 -0.000000657 -0.000000402 38 1 -0.000000544 -0.000000391 -0.000000121 39 1 0.000000213 0.000000406 0.000000262 40 1 0.000000238 0.000000136 0.000000050 41 1 0.000000536 0.000000555 0.000000325 42 1 0.000000596 0.000000473 0.000000212 43 1 0.000000226 -0.000000094 -0.000000117 44 1 -0.000000416 -0.000000241 -0.000000031 45 1 -0.000000445 -0.000000236 0.000000001 46 1 0.000000780 -0.000000045 -0.000000300 47 1 0.000000799 -0.000000401 -0.000000594 48 1 0.000000813 -0.000000155 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000049 Search for a local minimum. Step number 42 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 24 25 26 27 29 30 31 32 33 35 36 38 39 40 41 42 DE= -7.82D-11 DEPred=-7.12D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 0 Eigenvalues --- 0.00186 0.00247 0.00365 0.00409 0.00488 Eigenvalues --- 0.00817 0.01041 0.01068 0.01518 0.01601 Eigenvalues --- 0.01817 0.01913 0.01969 0.02063 0.02080 Eigenvalues --- 0.02133 0.02142 0.02156 0.02186 0.02200 Eigenvalues --- 0.02207 0.02208 0.02219 0.02235 0.02242 Eigenvalues --- 0.02254 0.02263 0.02283 0.02333 0.02411 Eigenvalues --- 0.02478 0.02602 0.02709 0.03479 0.04577 Eigenvalues --- 0.04916 0.05046 0.05315 0.05436 0.05574 Eigenvalues --- 0.05639 0.05801 0.06424 0.06703 0.07350 Eigenvalues --- 0.07936 0.08135 0.08606 0.09972 0.12902 Eigenvalues --- 0.14935 0.15492 0.15743 0.15844 0.15962 Eigenvalues --- 0.15995 0.15998 0.16005 0.16012 0.16024 Eigenvalues --- 0.16061 0.16093 0.16144 0.16981 0.18525 Eigenvalues --- 0.19334 0.19967 0.21388 0.21831 0.22034 Eigenvalues --- 0.22403 0.22814 0.23393 0.23530 0.23736 Eigenvalues --- 0.23895 0.24166 0.24645 0.24768 0.24958 Eigenvalues --- 0.25040 0.25405 0.25755 0.25911 0.26373 Eigenvalues --- 0.27528 0.28813 0.29330 0.30897 0.31610 Eigenvalues --- 0.33241 0.33494 0.33927 0.34450 0.34511 Eigenvalues --- 0.34602 0.34875 0.35047 0.35392 0.35438 Eigenvalues --- 0.35449 0.35491 0.35521 0.35669 0.35834 Eigenvalues --- 0.36015 0.36143 0.36775 0.37035 0.38665 Eigenvalues --- 0.38793 0.40812 0.41381 0.42697 0.43993 Eigenvalues --- 0.44661 0.44862 0.45557 0.46479 0.46674 Eigenvalues --- 0.47148 0.47781 0.47907 0.48193 0.48745 Eigenvalues --- 0.50438 0.50827 0.51292 0.51711 0.53486 Eigenvalues --- 0.54208 0.55562 0.57420 0.57801 0.60646 Eigenvalues --- 0.63846 0.75272 1.27899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.29706510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86142501D-03 Quartic linear search produced a step of -0.11080. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 0.00000 2.21156 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 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 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.296424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932661 6.655191 2 9 0 -2.048456 10.786321 2.831781 3 9 0 2.369588 9.510064 -0.033303 4 8 0 1.063263 8.401872 4.432475 5 7 0 1.116152 11.122840 5.115053 6 7 0 2.082052 10.826805 6.007290 7 7 0 2.796591 12.409266 4.554805 8 7 0 -0.504007 7.371628 6.474171 9 7 0 3.790331 4.335387 11.992558 10 6 0 3.063901 11.625432 5.630493 11 6 0 1.562592 12.059149 4.254260 12 6 0 -0.124550 10.393508 5.118205 13 6 0 -0.076254 9.167881 4.167954 14 6 0 -1.366542 8.305735 4.350765 15 6 0 -1.345539 7.084252 3.427065 16 6 0 -1.491306 7.859257 5.778578 17 6 0 -2.204450 7.262028 8.025260 18 6 0 -0.879867 7.033829 7.754589 19 6 0 3.001852 4.797987 11.275756 20 6 0 0.115779 6.469313 8.673838 21 6 0 -0.119555 6.404981 10.053565 22 6 0 0.820888 5.856434 10.908802 23 6 0 2.028328 5.364741 10.395353 24 6 0 2.278098 5.434414 9.019399 25 6 0 1.328986 5.981807 8.171416 26 6 0 0.036606 9.654009 2.730894 27 6 0 1.163763 9.344269 1.971469 28 6 0 1.277958 9.821956 0.674979 29 6 0 0.301311 10.612543 0.089007 30 6 0 -0.827807 10.929819 0.836436 31 6 0 -0.939404 10.449644 2.130136 32 1 0 4.007933 11.647186 6.157371 33 1 0 0.960229 12.445481 3.443391 34 1 0 0.944310 8.018632 5.319623 35 1 0 -2.230676 8.930537 4.106709 36 1 0 -2.751809 7.052566 8.932897 37 1 0 -1.038864 6.806178 10.468499 38 1 0 0.634326 5.812773 11.976573 39 1 0 3.215016 5.056835 8.623779 40 1 0 1.516960 6.032198 7.104687 41 1 0 1.949474 8.739802 2.406815 42 1 0 0.429795 10.968727 -0.926755 43 1 0 -1.624432 11.544368 0.431897 44 1 0 -0.941878 11.060915 4.837144 45 1 0 -0.279917 10.058418 6.145529 46 1 0 -0.449780 6.490517 3.621303 47 1 0 -2.227575 6.459931 3.592032 48 1 0 -1.333189 7.398119 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862875 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646095 4.234455 4.783068 0.000000 5 N 5.422761 3.916800 5.538747 2.805775 0.000000 6 N 5.875146 5.210239 6.189123 3.065661 1.347845 7 N 7.611271 5.392332 5.444120 4.367905 2.189211 8 N 2.554530 5.226132 7.428167 2.772411 4.306240 9 N 9.348535 12.634311 13.168793 9.007111 10.026007 10 C 7.164583 5.888386 6.085674 3.978585 2.076536 11 C 6.596567 4.084509 5.052947 3.695506 1.347943 12 C 4.077562 3.013876 5.791306 2.418210 1.439193 13 C 4.024874 2.879980 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884652 2.433079 3.831969 15 C 3.720683 3.814940 5.626800 2.923919 5.021894 16 C 1.737434 4.190672 7.170050 2.938069 4.229666 17 C 1.715597 6.278311 9.534984 4.988516 5.865284 18 C 2.543125 6.299273 8.794428 4.084574 5.260347 19 C 8.189817 11.518093 12.267772 7.973494 9.028504 20 C 3.982412 7.579584 9.494215 4.756225 5.943147 21 C 4.703172 8.664350 10.843536 6.081389 6.940753 22 C 6.076481 9.888134 11.639465 6.962817 7.835160 23 C 6.764796 10.159789 11.227512 6.761023 7.865706 24 C 6.291200 9.254652 9.928278 5.596562 6.996586 25 C 4.975422 7.937391 8.991599 4.461727 5.984720 26 C 5.246044 2.374825 3.619987 2.348883 3.001183 27 C 6.417179 3.624639 2.345338 2.637188 3.612160 28 C 7.585795 4.080052 1.338132 4.022624 4.629550 29 C 7.818346 3.615856 2.346953 4.932884 5.117178 30 C 6.893051 2.343497 3.604925 4.785202 4.703489 31 C 5.569072 1.354863 4.063583 3.674889 3.686222 32 H 7.937932 6.962793 6.750993 4.709396 3.118294 33 H 6.803104 3.489852 4.763440 4.164093 2.137322 34 H 4.155316 4.775574 5.736690 0.973682 3.115684 35 H 2.840151 2.258888 6.215945 3.351961 4.126040 36 H 2.453375 7.187436 10.614176 6.052207 6.790006 37 H 4.428950 8.670656 11.367339 6.587774 7.206736 38 H 6.778183 10.749917 12.685355 7.987543 8.689616 39 H 7.116374 9.699401 9.771953 5.778092 7.315244 40 H 4.911491 7.319262 7.985827 3.600266 5.480321 41 H 6.564638 4.511350 2.593063 2.236708 3.702411 42 H 8.854137 4.505729 2.586262 5.975899 6.082621 43 H 7.323760 2.552230 4.506329 5.753574 5.442467 44 H 4.157448 2.306816 6.090337 3.354826 2.077632 45 H 3.481508 3.826029 6.745260 2.735477 2.035653 46 H 4.211278 4.651133 5.515672 2.569159 5.112910 47 H 3.483178 4.396329 6.601535 3.912428 5.936566 48 H 4.615695 3.492193 4.898573 3.310921 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321053 0.000000 9 N 8.993340 11.022487 7.623168 0.000000 10 C 1.320533 1.357555 5.615746 9.703006 0.000000 11 C 2.204910 1.317445 5.583162 11.157983 2.082320 12 C 2.418121 3.593573 3.333825 9.964128 3.456341 13 C 3.285342 4.348502 2.954342 9.976367 4.247252 14 C 4.581776 5.849126 2.474950 10.037629 5.682157 15 C 5.693211 6.839943 3.174212 10.358624 6.702281 16 C 4.650541 6.370735 1.302456 8.884080 5.912352 17 C 5.929075 7.971732 2.304212 7.761577 7.247739 18 C 5.119833 7.256052 1.376535 6.859498 6.414663 19 C 8.059120 10.156027 6.478417 1.161681 8.859280 20 C 5.473978 7.709489 2.456998 5.391649 6.673749 21 C 6.385291 8.648220 3.727502 4.830126 7.546592 22 C 7.093655 9.338966 4.870021 3.507948 8.134678 23 C 7.006578 9.183004 5.080943 2.591387 7.935525 24 C 6.179734 8.297590 4.239232 3.512034 7.101469 25 C 5.359530 7.519705 2.858690 4.834257 6.427808 26 C 4.036592 4.305300 4.417426 11.320628 4.632353 27 C 4.396478 4.328274 5.191059 11.506953 4.711972 28 C 5.485420 4.904434 6.542945 12.825835 5.567696 29 C 6.184094 5.421991 7.205719 13.902175 6.274226 30 C 5.934276 5.399194 6.674551 13.757645 6.213876 31 C 4.929885 4.865881 5.341759 12.530837 5.446230 32 H 2.098706 2.148565 6.224015 9.357306 1.081327 33 H 3.232983 2.146807 6.088809 12.119049 3.143459 34 H 3.106957 4.826340 1.961941 8.135981 4.195034 35 H 5.080124 6.129907 3.319106 10.934100 6.133263 36 H 6.794871 8.868296 3.346603 7.716488 8.101818 37 H 6.768157 9.004282 4.069455 5.634597 7.966442 38 H 7.928983 10.162271 5.831146 3.484723 8.942179 39 H 6.436006 8.413672 4.879570 3.492871 7.220046 40 H 4.950946 6.986154 2.505181 5.651430 5.987532 41 H 4.163722 4.335486 4.943162 10.708599 4.467763 42 H 7.129591 6.142017 8.281595 14.906476 7.096990 43 H 6.733345 6.106707 7.428068 14.660762 7.000889 44 H 3.250877 3.984208 4.059855 10.900755 4.122420 45 H 2.487655 4.185904 2.716075 9.138258 3.728527 46 H 5.559362 6.814832 2.986328 9.628137 6.538359 47 H 6.593629 7.846257 3.479742 10.549773 7.670556 48 H 6.047751 6.848024 4.177149 11.314926 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821605 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954072 2.511768 1.501186 2.480221 17 C 7.171012 4.752169 4.800031 3.910668 4.681103 18 C 6.593312 4.336873 4.250168 3.666145 4.352800 19 C 10.202811 8.888176 8.893344 8.907450 9.258983 20 C 7.271328 5.300904 5.255677 4.925310 5.481079 21 C 8.272314 6.345561 6.501993 6.139199 6.773105 22 C 9.127252 7.416866 7.563701 7.334288 7.885261 23 C 9.096430 7.600768 7.594316 7.530713 7.930747 24 C 8.191802 6.751640 6.558831 6.582099 6.864905 25 C 7.234140 5.558594 5.305985 5.221484 5.556738 26 C 3.230167 2.504413 1.521249 2.531926 2.999772 27 C 3.569422 3.558455 2.528498 3.625196 3.677368 28 C 4.230520 4.694247 3.802969 4.775322 4.685267 29 C 4.586157 5.051947 4.343663 5.125005 5.128702 30 C 4.320986 4.372156 3.842951 4.418887 4.665596 31 C 3.655461 3.097691 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175453 6.581345 7.545502 33 H 1.081481 2.862226 3.513110 4.834737 5.836061 34 H 4.224104 2.612100 1.920590 2.522132 3.114202 35 H 4.919234 2.756660 2.168321 1.093923 2.157348 36 H 8.097505 5.711065 5.859850 4.948265 5.682674 37 H 8.542719 6.506193 6.797142 6.307354 7.053593 38 H 9.975621 8.282285 8.528553 8.268693 8.867391 39 H 8.417577 7.205680 6.898372 7.057243 7.205201 40 H 6.667171 5.065737 4.582057 4.589950 4.777617 41 H 3.818481 3.793146 2.718168 3.868245 3.826077 42 H 5.414348 6.097517 5.427263 6.178233 6.098909 43 H 5.003257 5.053277 4.690700 5.090459 5.379725 44 H 2.758368 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954825 4.192830 2.758012 2.160460 1.092078 47 H 6.793758 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234341 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697836 0.000000 20 C 3.591266 2.536240 1.467994 4.229979 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771986 2.451850 2.422367 23 C 6.318627 5.208978 4.268147 1.429709 2.800275 24 C 5.530930 4.941834 3.759071 2.453570 2.421994 25 C 4.147835 3.761050 2.481839 3.719790 1.400701 26 C 3.852795 6.226894 5.739580 10.265880 6.742932 27 C 4.873267 7.233876 6.554314 10.517462 7.367862 28 C 6.129251 8.526840 7.908902 11.857004 8.750577 29 C 6.570029 8.971560 8.541869 12.893616 9.534154 30 C 5.856052 8.187003 7.939918 12.698230 9.067047 31 C 4.508417 6.820096 6.580715 11.450637 7.731525 32 H 6.688312 7.830218 6.908311 8.609390 6.949233 33 H 5.700576 7.607686 7.159494 11.135454 7.986567 34 H 2.483598 4.219905 3.197892 7.076832 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491325 1.080408 2.211997 6.608837 2.937747 37 H 4.827944 2.745143 2.728079 4.583872 2.160437 38 H 6.864514 5.076600 4.648538 2.669478 3.407051 39 H 6.172374 5.881472 4.629477 2.673093 3.406298 40 H 3.761166 4.026019 2.677763 4.596302 2.148630 41 H 4.897255 7.141836 6.286032 9.762352 6.913258 42 H 7.636813 10.040788 9.621038 13.913834 10.607295 43 H 6.494980 8.736934 8.632564 13.583278 9.834333 44 H 3.382127 5.117588 4.973204 9.809841 6.076319 45 H 2.537405 3.880336 3.478097 8.047445 4.408015 46 H 2.758996 4.803013 4.190969 8.565575 5.084134 47 H 2.698368 4.505264 4.412772 9.441852 5.596083 48 H 3.433132 5.713487 5.405729 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012620 9.050683 9.006038 7.897757 6.689888 27 C 8.695205 9.599921 9.356599 8.136463 7.054983 28 C 10.079019 10.984780 10.719864 9.480514 8.422939 29 C 10.824653 11.830405 11.693707 10.510595 9.371508 30 C 10.292291 11.397806 11.423682 10.334748 9.106949 31 C 8.933766 10.062861 10.147782 9.108611 7.848836 32 H 7.726396 8.140403 7.832525 7.055641 6.582527 33 H 9.019311 9.958279 9.980355 9.054485 8.016812 34 H 5.113304 5.994101 5.829345 4.705902 3.525529 35 H 6.797085 8.064157 8.390534 7.529040 6.155327 36 H 2.933262 4.254304 5.276101 5.284493 4.287105 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258635 9.048276 8.672600 7.399990 6.420449 42 H 11.903654 12.898407 12.733817 11.531297 10.414155 43 H 11.011560 12.169541 12.280102 11.238615 9.978222 44 H 7.040240 8.188955 8.494834 7.714727 6.486257 45 H 5.352202 6.446489 6.739407 6.015313 4.828204 46 H 6.441301 7.424574 7.300421 6.139716 4.911855 47 H 6.796924 7.949368 8.099218 7.128049 5.817945 48 H 7.831938 8.930471 8.926173 7.808716 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560081 6.390684 7.185720 7.225742 33 H 3.025400 3.438822 3.827262 3.878882 3.505784 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031456 4.988176 5.038058 4.081648 36 H 7.280632 8.309338 9.596965 10.010463 9.180825 37 H 8.314885 9.137450 10.505980 11.136352 10.479771 38 H 10.029704 10.623271 12.008907 12.824310 12.346038 39 H 8.121723 8.175754 9.467945 10.592351 10.558365 40 H 5.868478 6.119191 7.467297 8.466235 8.293106 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877121 4.928627 4.004481 45 H 3.453037 4.474036 5.692961 6.109529 5.407956 46 H 3.322210 3.670065 4.771203 5.480178 5.254121 47 H 4.008766 4.737806 5.665789 5.992548 5.434386 48 H 2.662393 3.192077 3.949805 4.272450 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822242 4.808065 0.000000 35 H 2.807473 7.106731 4.793401 3.518986 0.000000 36 H 7.816809 8.631813 8.543854 5.258357 5.204848 37 H 9.100167 8.215312 9.227689 5.649243 6.812173 38 H 10.996796 8.904197 10.812688 7.019750 8.936636 39 H 9.407921 7.081287 9.301213 4.984555 8.066291 40 H 7.091806 6.215340 7.405757 2.731355 5.606516 41 H 3.368342 5.172698 3.973053 3.164632 4.516599 42 H 3.389504 7.965438 4.643311 6.927122 6.047154 43 H 2.133472 8.032133 4.069591 6.551269 4.550152 44 H 2.775167 5.156291 2.734516 3.611921 2.594811 45 H 4.087953 4.572743 3.812818 2.518250 3.038809 46 H 4.258873 7.272831 6.122203 2.676362 3.059560 47 H 4.440082 8.507063 6.783140 3.933824 2.523647 48 H 3.086975 7.800571 5.644991 3.769887 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313647 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299325 4.955672 4.297980 0.000000 40 H 4.754565 4.294940 4.956053 2.478380 0.000000 41 H 8.218186 8.812481 10.093433 7.335972 5.439503 42 H 11.075723 12.220294 13.896819 11.572407 9.489747 43 H 9.680613 11.114258 13.085592 11.515870 9.207524 44 H 6.009817 7.058637 8.999936 8.226016 6.039506 45 H 4.786943 5.462704 7.270655 6.585751 4.512118 46 H 5.816207 6.879735 8.452524 6.364820 4.026424 47 H 5.399155 6.987040 8.883120 7.543802 5.152013 48 H 6.713366 8.115237 9.923416 8.071532 5.684149 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925582 4.483951 0.000000 45 H 4.548287 7.165860 6.054862 1.776249 0.000000 46 H 3.505807 6.443046 6.090446 4.754889 4.373842 47 H 4.904109 6.914498 6.016787 4.936838 4.823155 48 H 3.546363 5.176246 4.590448 4.427822 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084650487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710496689 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000919 -0.000000514 2 9 -0.000000082 -0.000000340 -0.000000261 3 9 0.000000722 0.000000856 0.000000448 4 8 0.000000237 0.000000228 0.000000032 5 7 -0.000000327 -0.000000016 0.000000461 6 7 -0.000000672 0.000000360 0.000000322 7 7 -0.000000641 0.000000509 0.000000613 8 7 0.000000382 -0.000000336 -0.000000182 9 7 -0.000000276 0.000000333 0.000000264 10 6 -0.000000840 0.000000671 0.000000817 11 6 -0.000000659 0.000000511 0.000000513 12 6 -0.000000318 0.000000000 0.000000054 13 6 0.000000036 -0.000000014 -0.000000052 14 6 0.000000349 -0.000000311 -0.000000310 15 6 0.000000712 -0.000000243 -0.000000404 16 6 -0.000000197 -0.000000347 -0.000000460 17 6 -0.000000156 -0.000000655 -0.000000623 18 6 -0.000000327 -0.000000471 -0.000000239 19 6 -0.000000205 0.000000213 0.000000173 20 6 -0.000000133 -0.000000266 -0.000000144 21 6 -0.000000284 -0.000000489 -0.000000130 22 6 -0.000000312 -0.000000320 -0.000000167 23 6 -0.000000204 0.000000029 0.000000101 24 6 0.000000082 0.000000167 0.000000283 25 6 0.000000162 0.000000024 -0.000000003 26 6 0.000000307 0.000000153 0.000000056 27 6 0.000000440 0.000000435 0.000000211 28 6 0.000000580 0.000000548 0.000000240 29 6 0.000000450 0.000000359 0.000000170 30 6 0.000000302 0.000000080 -0.000000065 31 6 0.000000160 -0.000000022 -0.000000117 32 1 -0.000000805 0.000000772 0.000000869 33 1 -0.000000543 0.000000296 0.000000369 34 1 0.000000118 0.000000161 0.000000125 35 1 0.000000074 -0.000000470 -0.000000434 36 1 -0.000000255 -0.000000925 -0.000000716 37 1 -0.000000499 -0.000000703 -0.000000393 38 1 -0.000000557 -0.000000426 -0.000000210 39 1 0.000000223 0.000000457 0.000000252 40 1 0.000000284 0.000000177 -0.000000027 41 1 0.000000495 0.000000577 0.000000302 42 1 0.000000600 0.000000489 0.000000190 43 1 0.000000205 -0.000000067 -0.000000129 44 1 -0.000000466 -0.000000252 -0.000000086 45 1 -0.000000494 -0.000000189 0.000000039 46 1 0.000000789 -0.000000054 -0.000000269 47 1 0.000000754 -0.000000443 -0.000000603 48 1 0.000000800 -0.000000127 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000925 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000050 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 24 25 26 30 31 33 35 36 37 38 39 40 41 42 43 DE= 4.55D-12 DEPred=-9.30D-12 R=-4.89D-01 Trust test=-4.89D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 0 Eigenvalues --- 0.00000 0.00116 0.00344 0.00384 0.00698 Eigenvalues --- 0.00738 0.00816 0.01050 0.01408 0.01534 Eigenvalues --- 0.01798 0.01845 0.01933 0.02019 0.02078 Eigenvalues --- 0.02103 0.02142 0.02151 0.02184 0.02192 Eigenvalues --- 0.02207 0.02210 0.02211 0.02222 0.02233 Eigenvalues --- 0.02250 0.02265 0.02280 0.02296 0.02335 Eigenvalues --- 0.02388 0.02530 0.02680 0.03450 0.03695 Eigenvalues --- 0.04127 0.04638 0.05036 0.05245 0.05363 Eigenvalues --- 0.05557 0.05632 0.05735 0.06426 0.06959 Eigenvalues --- 0.07576 0.07986 0.08416 0.09881 0.12353 Eigenvalues --- 0.12987 0.15176 0.15279 0.15740 0.15888 Eigenvalues --- 0.15976 0.15997 0.16001 0.16007 0.16014 Eigenvalues --- 0.16026 0.16044 0.16136 0.16854 0.17158 Eigenvalues --- 0.18958 0.19394 0.19754 0.21106 0.21997 Eigenvalues --- 0.22303 0.22522 0.22863 0.23261 0.23495 Eigenvalues --- 0.23755 0.23918 0.24029 0.24620 0.24964 Eigenvalues --- 0.25024 0.25373 0.25752 0.25820 0.26177 Eigenvalues --- 0.27214 0.27283 0.28995 0.29689 0.30413 Eigenvalues --- 0.32221 0.33125 0.33636 0.33814 0.34500 Eigenvalues --- 0.34537 0.34632 0.34928 0.35003 0.35372 Eigenvalues --- 0.35435 0.35457 0.35516 0.35566 0.35721 Eigenvalues --- 0.35794 0.36046 0.36233 0.36913 0.38014 Eigenvalues --- 0.39480 0.39730 0.40527 0.41829 0.42844 Eigenvalues --- 0.44158 0.45123 0.45561 0.46169 0.46512 Eigenvalues --- 0.46827 0.47357 0.47773 0.47830 0.48209 Eigenvalues --- 0.49155 0.50241 0.51301 0.51795 0.53070 Eigenvalues --- 0.54155 0.54531 0.56338 0.57631 0.60357 Eigenvalues --- 0.62280 0.78532 1.28105 Eigenvalue 1 is 3.01D-09 Eigenvector: D65 D63 D67 D66 D64 1 0.35067 0.34273 0.32992 0.27841 0.27047 D68 D76 D75 D74 D59 1 0.25766 -0.21198 -0.20109 -0.15893 -0.15831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.15268539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 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D103 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000033 0.000004 NO Predicted change in Energy=-1.393527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989599 7.932620 6.655173 2 9 0 -2.048443 10.786342 2.831799 3 9 0 2.369570 9.510050 -0.033318 4 8 0 1.063254 8.401842 4.432457 5 7 0 1.116176 11.122813 5.115055 6 7 0 2.082086 10.826760 6.007273 7 7 0 2.796605 12.409256 4.554818 8 7 0 -0.504011 7.371635 6.474168 9 7 0 3.790339 4.335442 11.992576 10 6 0 3.063930 11.625398 5.630484 11 6 0 1.562604 12.059142 4.254277 12 6 0 -0.124531 10.393489 5.118212 13 6 0 -0.076255 9.167868 4.167950 14 6 0 -1.366551 8.305736 4.350762 15 6 0 -1.345567 7.084259 3.427052 16 6 0 -1.491314 7.859251 5.778572 17 6 0 -2.204465 7.261995 8.025244 18 6 0 -0.879874 7.033822 7.754584 19 6 0 3.001860 4.798035 11.275769 20 6 0 0.115777 6.469320 8.673837 21 6 0 -0.119575 6.404958 10.053561 22 6 0 0.820873 5.856425 10.908802 23 6 0 2.028333 5.364776 10.395362 24 6 0 2.278121 5.434478 9.019413 25 6 0 1.329007 5.981856 8.171425 26 6 0 0.036604 9.654006 2.730893 27 6 0 1.163754 9.344257 1.971460 28 6 0 1.277948 9.821951 0.674973 29 6 0 0.301308 10.612555 0.089011 30 6 0 -0.827802 10.929840 0.836449 31 6 0 -0.939398 10.449657 2.130146 32 1 0 4.007967 11.647143 6.157353 33 1 0 0.960231 12.445489 3.443423 34 1 0 0.944305 8.018608 5.319609 35 1 0 -2.230678 8.930550 4.106713 36 1 0 -2.751828 7.052518 8.932877 37 1 0 -1.038903 6.806119 10.468488 38 1 0 0.634295 5.812740 11.976570 39 1 0 3.215055 5.056932 8.623801 40 1 0 1.516993 6.032269 7.104699 41 1 0 1.949459 8.739776 2.406797 42 1 0 0.429791 10.968745 -0.926748 43 1 0 -1.624422 11.544401 0.431918 44 1 0 -0.941857 11.060905 4.837168 45 1 0 -0.279890 10.058391 6.145534 46 1 0 -0.449803 6.490522 3.621268 47 1 0 -2.227598 6.459936 3.592034 48 1 0 -1.333238 7.398131 2.380223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862888 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646100 4.234454 4.783067 0.000000 5 N 5.422792 3.916795 5.538750 2.805784 0.000000 6 N 5.875186 5.210233 6.189112 3.065663 1.347843 7 N 7.611302 5.392322 5.444148 4.367934 2.189211 8 N 2.554528 5.226121 7.428167 2.772405 4.306220 9 N 9.348535 12.634290 13.168799 9.007108 10.025958 10 C 7.164622 5.888379 6.085679 3.978604 2.076537 11 C 6.596593 4.084498 5.052973 3.695530 1.347943 12 C 4.077590 3.013877 5.791309 2.418212 1.439193 13 C 4.024883 2.879979 4.873376 1.398299 2.478045 14 C 2.843204 2.987579 5.884651 2.433077 3.831970 15 C 3.720661 3.814942 5.626799 2.923916 5.021897 16 C 1.737432 4.190671 7.170050 2.938068 4.229668 17 C 1.715596 6.278315 9.534986 4.988522 5.865302 18 C 2.543124 6.299267 8.794430 4.084574 5.260340 19 C 8.189818 11.518072 12.267775 7.973489 9.028456 20 C 3.982413 7.579573 9.494217 4.756223 5.943124 21 C 4.703173 8.664346 10.843549 6.081400 6.940754 22 C 6.076483 9.888125 11.639477 6.962825 7.835148 23 C 6.764798 10.159772 11.227515 6.761019 7.865663 24 C 6.291202 9.254629 9.928272 5.596545 6.996519 25 C 4.975425 7.937370 8.991591 4.461707 5.984657 26 C 5.246050 2.374824 3.619988 2.348882 3.001183 27 C 6.417182 3.624638 2.345338 2.637187 3.612162 28 C 7.585797 4.080052 1.338132 4.022623 4.629551 29 C 7.818350 3.615857 2.346953 4.932883 5.117176 30 C 6.893057 2.343497 3.604925 4.785201 4.703484 31 C 5.569081 1.354863 4.063583 3.674887 3.686218 32 H 7.937973 6.962785 6.750993 4.709413 3.118295 33 H 6.803123 3.489838 4.763482 4.164119 2.137323 34 H 4.155324 4.775572 5.736689 0.973681 3.115681 35 H 2.840153 2.258889 6.215944 3.351958 4.126039 36 H 2.453376 7.187443 10.614180 6.052214 6.790030 37 H 4.428949 8.670660 11.367359 6.587796 7.206764 38 H 6.778183 10.749913 12.685372 7.987558 8.689618 39 H 7.116376 9.699372 9.771939 5.778064 7.315155 40 H 4.911495 7.319236 7.985808 3.600227 5.480235 41 H 6.564639 4.511350 2.593063 2.236707 3.702417 42 H 8.854140 4.505729 2.586262 5.975898 6.082619 43 H 7.323767 2.552230 4.506329 5.753572 5.442461 44 H 4.157469 2.306820 6.090347 3.354828 2.077631 45 H 3.481545 3.826033 6.745260 2.735475 2.035652 46 H 4.211269 4.651126 5.515651 2.569147 5.112906 47 H 3.483140 4.396344 6.601539 3.912418 5.936568 48 H 4.615670 3.492193 4.898588 3.310933 5.229932 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340942 6.321044 0.000000 9 N 8.993286 11.022441 7.623170 0.000000 10 C 1.320534 1.357554 5.615738 9.702955 0.000000 11 C 2.204908 1.317446 5.583148 11.157939 2.082321 12 C 2.418121 3.593573 3.333800 9.964086 3.456343 13 C 3.285341 4.348515 2.954331 9.976355 4.247260 14 C 4.581778 5.849135 2.474950 10.037632 5.682166 15 C 5.693212 6.839959 3.174227 10.358654 6.702293 16 C 4.650548 6.370743 1.302455 8.884083 5.912363 17 C 5.929104 7.971754 2.304213 7.761578 7.247768 18 C 5.119833 7.256052 1.376537 6.859498 6.414668 19 C 8.059067 10.155983 6.478419 1.161681 8.859231 20 C 5.473958 7.709474 2.457001 5.391648 6.673735 21 C 6.385303 8.648229 3.727507 4.830124 7.546609 22 C 7.093651 9.338963 4.870026 3.507945 8.134679 23 C 7.006532 9.182968 5.080946 2.591386 7.935485 24 C 6.179654 8.297527 4.239234 3.512033 7.101396 25 C 5.359457 7.519651 2.858692 4.834256 6.427745 26 C 4.036584 4.305312 4.417419 11.320619 4.632356 27 C 4.396468 4.328298 5.191056 11.506952 4.711978 28 C 5.485408 4.904453 6.542943 12.825834 5.567697 29 C 6.184082 5.421999 7.205715 13.902170 6.274221 30 C 5.934264 5.399192 6.674545 13.757633 6.213868 31 C 4.929877 4.865880 5.341751 12.530824 5.446226 32 H 2.098706 2.148565 6.224008 9.357251 1.081327 33 H 3.232982 2.146808 6.088795 12.119010 3.143460 34 H 3.106951 4.826356 1.961938 8.135976 4.195044 35 H 5.080125 6.129908 3.319101 10.934097 6.133266 36 H 6.794909 8.868323 3.346604 7.716488 8.101856 37 H 6.768203 9.004319 4.069460 5.634595 7.966490 38 H 7.928997 10.162283 5.831151 3.484720 8.942199 39 H 6.435895 8.413583 4.879572 3.492871 7.219940 40 H 4.950840 6.986076 2.505180 5.651430 5.987439 41 H 4.163714 4.335520 4.943160 10.708601 4.467776 42 H 7.129578 6.142024 8.281591 14.906472 7.096984 43 H 6.733334 6.106698 7.428060 14.660748 7.000878 44 H 3.250876 3.984203 4.059826 10.900705 4.122418 45 H 2.487657 4.185901 2.716043 9.138205 3.728528 46 H 5.559356 6.814843 2.986359 9.628186 6.538366 47 H 6.593626 7.846271 3.479748 10.549793 7.670564 48 H 6.047762 6.848054 4.177165 11.314965 6.911518 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324572 1.551604 0.000000 14 C 4.762070 2.547608 1.562548 0.000000 15 C 5.821617 3.911772 2.549806 1.531564 0.000000 16 C 5.411929 2.954071 2.511767 1.501185 2.480221 17 C 7.171027 4.752180 4.800037 3.910667 4.681096 18 C 6.593307 4.336861 4.250165 3.666146 4.352808 19 C 10.202769 8.888134 8.893330 8.907452 9.259011 20 C 7.271309 5.300879 5.255669 4.925312 5.481097 21 C 8.272316 6.345555 6.501997 6.139204 6.773117 22 C 9.127243 7.416851 7.563702 7.334292 7.885278 23 C 9.096393 7.600730 7.594305 7.530716 7.930773 24 C 8.191744 6.751585 6.558810 6.582102 6.864939 25 C 7.234087 5.558541 5.305963 5.221486 5.556771 26 C 3.230179 2.504414 1.521249 2.531926 2.999773 27 C 3.569445 3.558457 2.528498 3.625196 3.677368 28 C 4.230540 4.694249 3.802970 4.775323 4.685268 29 C 4.586166 5.051949 4.343664 5.125006 5.128703 30 C 4.320986 4.372157 3.842950 4.418887 4.665598 31 C 3.655460 3.097693 2.557468 3.116085 3.629441 32 H 3.125898 4.441734 5.175460 6.581353 7.545514 33 H 1.081482 2.862225 3.513124 4.834742 5.836075 34 H 4.224115 2.612093 1.920589 2.522134 3.114208 35 H 4.919233 2.756660 2.168319 1.093922 2.157348 36 H 8.097525 5.711081 5.859857 4.948265 5.682665 37 H 8.542746 6.506209 6.797156 6.307359 7.053596 38 H 9.975625 8.282279 8.528559 8.268698 8.867405 39 H 8.417498 7.205610 6.898342 7.057244 7.205242 40 H 6.667098 5.065666 4.582021 4.589951 4.777658 41 H 3.818512 3.793148 2.718168 3.868244 3.826076 42 H 5.414357 6.097519 5.427264 6.178234 6.098911 43 H 5.003251 5.053278 4.690699 5.090460 5.379727 44 H 2.758363 1.091994 2.186482 2.829825 4.238528 45 H 3.312800 1.091704 2.178380 2.733832 4.167886 46 H 5.954831 4.192827 2.758003 2.160461 1.092078 47 H 6.793770 4.714334 3.506116 2.173488 1.093150 48 H 5.798535 4.234351 2.812107 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227064 1.371080 0.000000 19 C 7.731677 6.613836 5.697837 0.000000 20 C 3.591269 2.536243 1.467995 4.229978 0.000000 21 C 4.719340 3.032383 2.501763 3.717438 1.401132 22 C 5.973004 4.409444 3.771988 2.451848 2.422368 23 C 6.318629 5.208981 4.268149 1.429708 2.800275 24 C 5.530933 4.941838 3.759073 2.453569 2.421994 25 C 4.147838 3.761056 2.481842 3.719788 1.400702 26 C 3.852794 6.226898 5.739579 10.265870 6.742928 27 C 4.873266 7.233880 6.554315 10.517459 7.367861 28 C 6.129251 8.526844 7.908903 11.857002 8.750577 29 C 6.570029 8.971563 8.541869 12.893610 9.534152 30 C 5.856052 8.187006 7.939916 12.698218 9.067041 31 C 4.508417 6.820100 6.580712 11.450623 7.731518 32 H 6.688324 7.830252 6.908318 8.609338 6.949221 33 H 5.700577 7.607694 7.159486 11.135415 7.986547 34 H 2.483602 4.219914 3.197895 7.076826 3.786502 35 H 2.118832 4.259066 4.327725 9.790428 5.694042 36 H 3.491326 1.080409 2.211998 6.608839 2.937750 37 H 4.827948 2.745141 2.728079 4.583871 2.160438 38 H 6.864518 5.076600 4.648539 2.669477 3.407052 39 H 6.172376 5.881476 4.629478 2.673091 3.406298 40 H 3.761168 4.026025 2.677766 4.596301 2.148630 41 H 4.897255 7.141839 6.286034 9.762353 6.913259 42 H 7.636813 10.040790 9.621038 13.913829 10.607293 43 H 6.494979 8.736936 8.632561 13.583263 9.834326 44 H 3.382119 5.117590 4.973183 9.809792 6.076287 45 H 2.537406 3.880352 3.478080 8.047393 4.407981 46 H 2.759008 4.803022 4.190995 8.565622 5.084170 47 H 2.698359 4.505240 4.412768 9.441871 5.596089 48 H 3.433132 5.713479 5.405739 10.231535 6.524716 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401178 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412434 2.786964 2.411585 1.385470 0.000000 26 C 8.012625 9.050685 9.006029 7.897740 6.689871 27 C 8.695215 9.599928 9.356596 8.136451 7.054970 28 C 10.079029 10.984788 10.719863 9.480504 8.422929 29 C 10.824660 11.830410 11.693702 10.510583 9.371496 30 C 10.292293 11.397805 11.423672 10.334731 9.106933 31 C 8.933767 10.062859 10.147770 9.108592 7.848818 32 H 7.726418 8.140409 7.832484 7.055562 6.582460 33 H 9.019308 9.958267 9.980321 9.054435 8.016767 34 H 5.113316 5.994109 5.829340 4.705884 3.525508 35 H 6.797085 8.064156 8.390532 7.529037 6.155325 36 H 2.933261 4.254304 5.276104 5.284499 4.287112 37 H 1.085477 2.134142 3.389803 3.870900 3.400428 38 H 2.148722 1.084826 2.155048 3.404412 3.871738 39 H 3.870548 3.404780 2.154415 1.084848 2.148792 40 H 3.393086 3.871266 3.396392 2.145413 1.084335 41 H 8.258648 9.048287 8.672601 7.399980 6.420437 42 H 11.903661 12.898411 12.733813 11.531286 10.414144 43 H 11.011559 12.169537 12.280090 11.238597 9.978206 44 H 7.040223 8.188929 8.494789 7.714668 6.486202 45 H 5.352191 6.446466 6.739359 6.015245 4.828138 46 H 6.441333 7.424611 7.300467 6.139770 4.911907 47 H 6.796919 7.949371 8.099235 7.128079 5.817973 48 H 7.831953 8.930494 8.926206 7.808758 6.529273 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787224 2.384885 1.390764 0.000000 31 C 1.395184 2.381247 2.725467 2.394185 1.384443 32 H 5.611144 5.560083 6.390682 7.185712 7.225732 33 H 3.025420 3.438857 3.827298 3.878905 3.505791 34 H 3.193728 3.607715 4.993597 5.873769 5.631551 35 H 2.748970 4.031455 4.988175 5.038058 4.081648 36 H 7.280638 8.309342 9.596970 10.010468 9.180830 37 H 8.314899 9.137468 10.505998 11.136367 10.479781 38 H 10.029711 10.623284 12.008920 12.824319 12.346041 39 H 8.121699 8.175734 9.467928 10.592332 10.558342 40 H 5.868450 6.119166 7.467277 8.466215 8.293083 41 H 2.144730 1.082704 2.149709 3.405266 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408502 3.871014 3.383734 2.166647 1.084405 44 H 2.715353 3.948767 4.877131 4.928638 4.004490 45 H 3.453038 4.474035 5.692961 6.109530 5.407959 46 H 3.322196 3.670046 4.771184 5.480161 5.254107 47 H 4.008772 4.737809 5.665796 5.992560 5.434401 48 H 2.662406 3.192094 3.949819 4.272460 3.887373 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052316 4.158301 0.000000 34 H 4.430690 4.822251 4.808078 0.000000 35 H 2.807473 7.106735 4.793397 3.518987 0.000000 36 H 7.816815 8.631856 8.543865 5.258367 5.204849 37 H 9.100176 8.215369 9.227707 5.649265 6.812173 38 H 10.996798 8.904223 10.812687 7.019764 8.936635 39 H 9.407896 7.081168 9.301146 4.984527 8.066287 40 H 7.091781 6.215241 7.405696 2.731311 5.606513 41 H 3.368342 5.172708 3.973094 3.164631 4.516597 42 H 3.389504 7.965429 4.643333 6.927122 6.047154 43 H 2.133471 8.032120 4.069588 6.551267 4.550152 44 H 2.775175 5.156289 2.734509 3.611914 2.594809 45 H 4.087956 4.572744 3.812813 2.518237 3.038814 46 H 4.258861 7.272838 6.122210 2.676368 3.059560 47 H 4.440095 8.507070 6.783155 3.933820 2.523655 48 H 3.086982 7.800595 5.645017 3.769905 2.476787 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461850 0.000000 39 H 6.299331 4.955672 4.297979 0.000000 40 H 4.754573 4.294942 4.956054 2.478379 0.000000 41 H 8.218190 8.812502 10.093450 7.335953 5.439476 42 H 11.075727 12.220308 13.896828 11.572390 9.489729 43 H 9.680617 11.114265 13.085592 11.515847 9.207502 44 H 6.009824 7.058639 8.999919 8.225946 6.039438 45 H 4.786964 5.462719 7.270644 6.585669 4.512033 46 H 5.816214 6.879758 8.452558 6.364880 4.026485 47 H 5.399127 6.987021 8.883115 7.543843 5.152056 48 H 6.713354 8.115242 9.923433 8.071582 5.684195 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433289 5.925592 4.483959 0.000000 45 H 4.548285 7.165862 6.054866 1.776248 0.000000 46 H 3.505786 6.443028 6.090433 4.754884 4.373841 47 H 4.904106 6.914511 6.016804 4.936841 4.823153 48 H 3.546381 5.176254 4.590450 4.427829 4.729069 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340537 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085907534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711753917 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000016 -0.000015 0.000016 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001419 -0.000000547 -0.000000328 2 9 -0.000000213 -0.000000261 -0.000000228 3 9 0.000000736 0.000000884 0.000000471 4 8 0.000000575 0.000000542 0.000000074 5 7 -0.000000255 0.000000403 -0.000000764 6 7 0.000000069 0.000000248 0.000001851 7 7 -0.000001152 0.000000764 -0.000000418 8 7 0.000000474 -0.000000932 0.000001550 9 7 -0.000000089 0.000000371 0.000000301 10 6 -0.000001713 -0.000000161 0.000000843 11 6 -0.000000089 0.000000973 0.000000783 12 6 -0.000000464 -0.000001180 0.000000020 13 6 0.000000553 0.000000731 -0.000000092 14 6 0.000000289 -0.000000353 -0.000000822 15 6 0.000001008 -0.000000003 -0.000000451 16 6 0.000000400 -0.000000794 -0.000000335 17 6 0.000001242 -0.000001042 -0.000000325 18 6 0.000000048 -0.000000638 -0.000000858 19 6 0.000000296 -0.000000309 0.000000852 20 6 -0.000000761 -0.000000125 0.000000071 21 6 -0.000000311 -0.000000265 -0.000001157 22 6 -0.000001144 0.000000049 -0.000000269 23 6 -0.000000303 0.000000134 -0.000000068 24 6 0.000000026 0.000000272 -0.000000233 25 6 -0.000000977 0.000000463 -0.000000084 26 6 0.000000706 -0.000000127 0.000000002 27 6 0.000000545 0.000000420 0.000000184 28 6 0.000000381 0.000000497 0.000000583 29 6 0.000000417 0.000000258 0.000000298 30 6 0.000000322 0.000000036 -0.000000153 31 6 -0.000000014 0.000000187 -0.000000246 32 1 -0.000000796 0.000000791 0.000000845 33 1 -0.000000441 0.000000282 0.000000543 34 1 0.000000080 0.000000087 0.000000363 35 1 -0.000000380 -0.000000355 -0.000000568 36 1 -0.000000202 -0.000000782 -0.000001058 37 1 -0.000000086 -0.000000806 -0.000000432 38 1 -0.000000479 -0.000000424 0.000000019 39 1 0.000000617 0.000000251 0.000000143 40 1 0.000000402 0.000000108 0.000000158 41 1 0.000000347 0.000000731 0.000000224 42 1 0.000000586 0.000000538 0.000000164 43 1 0.000000180 -0.000000014 -0.000000158 44 1 -0.000000518 -0.000000122 -0.000000422 45 1 -0.000000501 -0.000000220 0.000000131 46 1 0.000000780 -0.000000019 -0.000000074 47 1 0.000000403 -0.000000570 -0.000000574 48 1 0.000000826 0.000000031 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001334 RMS 0.000000285 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= 4.82D-11 DEPred=-1.39D-11 R=-3.46D+00 Trust test=-3.46D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 0 Eigenvalues --- 0.00000 0.00218 0.00302 0.00343 0.00448 Eigenvalues --- 0.00549 0.00859 0.01000 0.01290 0.01480 Eigenvalues --- 0.01597 0.01823 0.01902 0.02046 0.02073 Eigenvalues --- 0.02116 0.02142 0.02154 0.02183 0.02192 Eigenvalues --- 0.02203 0.02211 0.02215 0.02233 0.02238 Eigenvalues --- 0.02247 0.02261 0.02278 0.02299 0.02370 Eigenvalues --- 0.02431 0.02512 0.02693 0.03409 0.03538 Eigenvalues --- 0.04527 0.04636 0.05063 0.05199 0.05398 Eigenvalues --- 0.05568 0.05607 0.05678 0.06352 0.06924 Eigenvalues --- 0.07926 0.08125 0.08577 0.09865 0.12945 Eigenvalues --- 0.14170 0.14532 0.15305 0.15708 0.15909 Eigenvalues --- 0.15979 0.15993 0.15999 0.16010 0.16015 Eigenvalues --- 0.16030 0.16063 0.16168 0.16445 0.17638 Eigenvalues --- 0.18711 0.19000 0.20196 0.21415 0.21918 Eigenvalues --- 0.22190 0.22586 0.22832 0.23345 0.23567 Eigenvalues --- 0.23739 0.23876 0.24333 0.24561 0.24877 Eigenvalues --- 0.25031 0.25348 0.25675 0.25934 0.26204 Eigenvalues --- 0.26951 0.27450 0.28906 0.29800 0.30894 Eigenvalues --- 0.31661 0.33151 0.33674 0.33820 0.34506 Eigenvalues --- 0.34571 0.34622 0.34897 0.35021 0.35385 Eigenvalues --- 0.35441 0.35488 0.35511 0.35542 0.35742 Eigenvalues --- 0.35803 0.36046 0.36147 0.36794 0.38040 Eigenvalues --- 0.38712 0.39362 0.40322 0.41776 0.42890 Eigenvalues --- 0.44347 0.44981 0.45558 0.46060 0.46574 Eigenvalues --- 0.46995 0.47298 0.47786 0.47922 0.48080 Eigenvalues --- 0.49220 0.50309 0.50825 0.51773 0.52999 Eigenvalues --- 0.54116 0.54234 0.55456 0.57615 0.60156 Eigenvalues --- 0.61962 0.78668 1.28130 Eigenvalue 1 is 3.61D-08 Eigenvector: D76 D75 D65 D63 D67 1 -0.29939 -0.29905 0.29707 0.29326 0.24967 D74 D73 D66 D64 D13 1 -0.23078 -0.23044 0.19509 0.19128 -0.16334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.44509888D-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= 1.00000000D-04 Quartic linear search produced a step of -0.83908. Iteration 1 RMS(Cart)= 0.00012559 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00002 0.00003 3.28330 R2 3.24201 0.00000 0.00000 0.00001 0.00001 3.24202 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00001 -0.00001 2.64239 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00004 0.00004 2.54709 R8 2.54724 0.00000 -0.00000 -0.00001 -0.00001 2.54723 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71969 R10 2.49545 -0.00000 -0.00000 -0.00001 -0.00002 2.49543 R11 2.56541 0.00000 0.00000 0.00001 0.00001 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00001 -0.00001 2.48960 R13 2.46128 0.00000 0.00000 -0.00001 -0.00001 2.46127 R14 2.60128 -0.00000 -0.00000 0.00001 0.00001 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04371 R18 2.93211 -0.00000 -0.00000 -0.00001 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00003 0.00003 2.95282 R22 2.87474 -0.00000 -0.00000 0.00001 0.00001 2.87475 R23 2.89424 -0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 0.00000 -0.00000 2.59097 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 -0.00000 0.00001 0.00001 2.77412 R32 2.70176 0.00000 0.00000 -0.00003 -0.00003 2.70173 R33 2.64776 -0.00000 -0.00000 0.00000 0.00000 2.64776 R34 2.64694 -0.00000 -0.00000 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 -0.00000 -0.00001 -0.00001 2.61627 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00001 -0.00001 2.64783 R38 2.05002 0.00000 0.00000 -0.00001 -0.00001 2.05002 R39 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64593 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00001 -0.00001 1.56255 A2 1.86337 -0.00000 0.00000 -0.00002 -0.00002 1.86336 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 -0.00000 -0.00000 -0.00002 -0.00002 2.10021 A5 2.26390 -0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 -0.00000 -0.00001 -0.00002 1.78350 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 0.00001 0.00001 1.96241 A9 2.01405 0.00000 0.00000 0.00001 0.00001 2.01406 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 -0.00001 -0.00001 2.14882 A12 1.92745 0.00000 0.00000 0.00001 0.00001 1.92745 A13 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 -0.00000 0.00001 0.00001 1.95210 A16 1.91235 0.00000 0.00000 -0.00002 -0.00002 1.91233 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 -0.00001 -0.00001 1.92670 A19 1.91589 0.00000 0.00000 0.00002 0.00002 1.91591 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00001 -0.00001 1.86847 A24 1.91610 0.00000 -0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 -0.00000 -0.00000 0.00001 0.00001 1.90545 A26 1.92634 -0.00000 -0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 0.00001 0.00001 1.93711 A28 1.92198 0.00000 -0.00000 -0.00002 -0.00002 1.92195 A29 1.88710 -0.00000 0.00000 -0.00001 -0.00001 1.88709 A30 1.91513 -0.00000 -0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00002 0.00002 1.90903 A32 1.89275 0.00000 0.00000 0.00001 0.00001 1.89275 A33 1.91514 -0.00000 -0.00000 -0.00001 -0.00001 1.91514 A34 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 0.00001 0.00001 1.92708 A36 1.90126 0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00001 0.00001 2.14004 A41 2.16074 0.00000 -0.00000 -0.00001 -0.00001 2.16073 A42 1.92787 0.00000 0.00000 0.00001 0.00001 1.92788 A43 2.11160 -0.00000 -0.00000 -0.00002 -0.00002 2.11158 A44 2.24339 -0.00000 0.00000 0.00001 0.00001 2.24340 A45 1.98950 0.00000 0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 0.00001 0.00001 2.20884 A48 2.11808 0.00000 0.00000 0.00001 0.00001 2.11809 A49 2.09056 -0.00000 -0.00000 0.00000 0.00000 2.09057 A50 2.07454 0.00000 0.00000 -0.00002 -0.00001 2.07453 A51 2.10877 0.00000 0.00000 0.00000 0.00001 2.10878 A52 2.09636 0.00000 0.00000 0.00001 0.00001 2.09637 A53 2.07785 -0.00000 -0.00000 -0.00001 -0.00001 2.07783 A54 2.09212 0.00000 0.00000 0.00001 0.00001 2.09213 A55 2.10267 0.00000 0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A60 2.09316 -0.00000 -0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 -0.00000 0.00001 0.00001 2.08877 A62 2.10127 0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 -0.00001 -0.00001 2.09638 A66 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09383 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08493 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00001 0.00001 2.09428 A77 2.12332 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13962 A85 3.14457 -0.00000 -0.00000 0.00001 0.00001 3.14458 D1 -0.00055 0.00000 -0.00000 -0.00000 -0.00001 -0.00055 D2 3.13026 -0.00000 0.00000 0.00006 0.00006 3.13032 D3 0.00785 -0.00000 -0.00000 -0.00003 -0.00003 0.00782 D4 -3.10852 -0.00000 0.00000 -0.00004 -0.00004 -3.10856 D5 1.17168 0.00000 0.00001 0.00009 0.00010 1.17179 D6 -0.94571 -0.00000 0.00001 0.00011 0.00012 -0.94559 D7 -3.04306 -0.00000 0.00001 0.00011 0.00012 -3.04294 D8 0.00975 -0.00000 -0.00000 0.00003 0.00003 0.00978 D9 3.06967 -0.00000 -0.00001 -0.00007 -0.00008 3.06959 D10 -0.01215 0.00000 0.00000 0.00003 0.00003 -0.01212 D11 3.13150 0.00000 0.00000 0.00003 0.00003 3.13153 D12 -3.06208 0.00000 0.00001 0.00014 0.00015 -3.06193 D13 0.08157 0.00000 0.00001 0.00014 0.00015 0.08172 D14 -1.59785 -0.00000 -0.00001 0.00007 0.00006 -1.59779 D15 2.54297 0.00000 -0.00000 0.00009 0.00008 2.54306 D16 0.49280 -0.00000 -0.00001 0.00010 0.00009 0.49289 D17 1.44376 -0.00000 -0.00002 -0.00005 -0.00006 1.44369 D18 -0.69860 0.00000 -0.00001 -0.00003 -0.00004 -0.69865 D19 -2.74878 -0.00000 -0.00002 -0.00002 -0.00004 -2.74882 D20 -0.00461 0.00000 0.00000 -0.00008 -0.00008 -0.00469 D21 3.12964 0.00000 0.00000 -0.00000 -0.00000 3.12964 D22 -0.00234 0.00000 -0.00000 0.00009 0.00009 -0.00224 D23 -3.13646 0.00000 0.00000 0.00002 0.00002 -3.13644 D24 0.00853 -0.00000 -0.00000 -0.00007 -0.00007 0.00846 D25 -3.13522 0.00000 -0.00000 -0.00007 -0.00007 -3.13529 D26 -0.00698 0.00000 0.00000 0.00004 0.00004 -0.00694 D27 -3.13765 0.00000 -0.00000 -0.00002 -0.00002 -3.13767 D28 0.01338 -0.00000 -0.00000 -0.00007 -0.00007 0.01331 D29 -3.14087 -0.00000 -0.00000 -0.00002 -0.00002 -3.14089 D30 0.88567 0.00000 -0.00001 0.00003 0.00003 0.88570 D31 3.00946 0.00000 -0.00000 0.00003 0.00002 3.00948 D32 -1.15989 0.00000 -0.00001 0.00003 0.00002 -1.15987 D33 3.01984 -0.00000 -0.00001 0.00000 -0.00000 3.01984 D34 -1.13956 -0.00000 -0.00001 -0.00000 -0.00001 -1.13957 D35 0.97428 -0.00000 -0.00001 0.00000 -0.00001 0.97427 D36 -1.16879 -0.00000 -0.00001 0.00001 0.00001 -1.16878 D37 0.95500 0.00000 -0.00000 0.00001 0.00000 0.95500 D38 3.06883 -0.00000 -0.00001 0.00001 0.00000 3.06884 D39 -1.01890 -0.00000 -0.00000 0.00008 0.00008 -1.01882 D40 1.10532 -0.00000 -0.00000 0.00007 0.00007 1.10539 D41 -3.11269 -0.00000 -0.00000 0.00005 0.00005 -3.11264 D42 -3.13866 -0.00000 -0.00000 0.00009 0.00009 -3.13857 D43 -1.01444 -0.00000 -0.00000 0.00007 0.00007 -1.01437 D44 1.05074 -0.00000 -0.00000 0.00006 0.00006 1.05079 D45 1.04332 0.00000 -0.00000 0.00008 0.00007 1.04340 D46 -3.11564 -0.00000 -0.00000 0.00006 0.00006 -3.11558 D47 -1.05047 0.00000 -0.00000 0.00005 0.00005 -1.05042 D48 -0.03800 0.00000 0.00000 0.00002 0.00002 -0.03797 D49 3.13868 0.00000 0.00000 0.00001 0.00001 3.13869 D50 2.03994 -0.00000 -0.00000 0.00003 0.00003 2.03997 D51 -1.06657 -0.00000 0.00000 0.00002 0.00002 -1.06655 D52 -2.13565 -0.00000 -0.00000 0.00002 0.00002 -2.13563 D53 1.04103 -0.00000 -0.00000 0.00001 0.00001 1.04104 D54 0.99647 0.00000 0.00002 0.00003 0.00005 0.99652 D55 3.09547 0.00000 0.00002 0.00002 0.00004 3.09551 D56 -1.08992 0.00000 0.00002 0.00003 0.00005 -1.08987 D57 -1.13175 -0.00000 0.00002 0.00006 0.00008 -1.13167 D58 0.96725 -0.00000 0.00002 0.00005 0.00006 0.96732 D59 3.06505 -0.00000 0.00002 0.00005 0.00007 3.06512 D60 3.07717 0.00000 0.00002 0.00004 0.00006 3.07722 D61 -1.10702 0.00000 0.00002 0.00003 0.00005 -1.10697 D62 0.99078 0.00000 0.00002 0.00003 0.00005 0.99083 D63 2.36186 -0.00000 -0.00003 -0.00020 -0.00022 2.36164 D64 -0.79162 -0.00000 -0.00002 -0.00013 -0.00015 -0.79177 D65 -1.78410 -0.00000 -0.00003 -0.00020 -0.00023 -1.78433 D66 1.34560 -0.00000 -0.00003 -0.00013 -0.00016 1.34545 D67 0.30016 -0.00000 -0.00003 -0.00017 -0.00020 0.29997 D68 -2.85332 -0.00000 -0.00002 -0.00010 -0.00013 -2.85344 D69 -0.01351 0.00000 0.00000 0.00006 0.00006 -0.01345 D70 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D71 3.10044 0.00000 -0.00000 0.00007 0.00007 3.10050 D72 -0.02744 -0.00000 -0.00000 0.00002 0.00002 -0.02742 D73 2.87459 -0.00000 -0.00001 0.00023 0.00022 2.87481 D74 -0.26742 -0.00000 -0.00001 0.00023 0.00022 -0.26720 D75 -0.28139 -0.00000 -0.00001 0.00029 0.00027 -0.28112 D76 2.85978 -0.00000 -0.00001 0.00029 0.00027 2.86005 D77 3.12869 0.00000 -0.00000 0.00002 0.00002 3.12871 D78 -0.03515 -0.00000 -0.00000 0.00003 0.00003 -0.03512 D79 -0.01249 -0.00000 -0.00000 0.00002 0.00002 -0.01247 D80 3.10686 -0.00000 -0.00000 0.00003 0.00003 3.10689 D81 -3.13189 -0.00000 -0.00000 -0.00001 -0.00002 -3.13191 D82 0.00364 0.00000 0.00000 -0.00003 -0.00003 0.00361 D83 0.00929 0.00000 0.00000 -0.00001 -0.00001 0.00928 D84 -3.13836 0.00000 0.00000 -0.00003 -0.00002 -3.13839 D85 0.00648 0.00000 0.00000 -0.00001 -0.00001 0.00647 D86 3.13770 -0.00000 -0.00000 -0.00000 -0.00000 3.13769 D87 -3.11311 0.00000 0.00000 -0.00002 -0.00002 -3.11313 D88 0.01812 0.00000 0.00000 -0.00002 -0.00002 0.01810 D89 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D90 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00287 D91 0.00997 -0.00000 -0.00000 -0.00001 -0.00001 0.00996 D92 -3.12843 0.00000 0.00000 -0.00001 -0.00001 -3.12845 D93 3.13877 0.00000 0.00000 0.00001 0.00001 3.13878 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 -0.00000 -0.00000 0.00002 0.00001 -0.00601 D96 3.13746 -0.00000 -0.00000 0.00001 0.00001 3.13747 D97 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13561 -0.00000 -0.00000 0.00001 0.00001 -3.13560 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 -0.00000 0.00001 0.00001 0.00409 D101 -3.10974 0.00000 0.00000 -0.00002 -0.00002 -3.10976 D102 0.01954 -0.00000 0.00000 -0.00002 -0.00002 0.01951 D103 -0.00144 -0.00000 -0.00000 -0.00001 -0.00001 -0.00145 D104 3.12784 -0.00000 -0.00000 -0.00001 -0.00001 3.12783 D105 -0.02519 -0.00000 -0.00000 0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 -0.00000 0.00003 0.00003 3.10746 D107 -3.13269 0.00000 0.00000 -0.00001 -0.00001 -3.13270 D108 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D109 -3.14120 -0.00000 -0.00000 -0.00001 -0.00001 -3.14121 D110 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00001 -0.00001 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00001 0.00002 -3.14098 D114 -0.00159 0.00000 -0.00000 0.00001 0.00001 -0.00158 D115 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00107 D116 3.13833 -0.00000 -0.00000 0.00001 0.00001 3.13833 D117 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D118 3.14121 -0.00000 -0.00000 -0.00000 -0.00001 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00002 0.00002 3.13382 D122 0.00103 -0.00000 -0.00000 -0.00002 -0.00002 0.00102 D123 -0.00786 0.00000 0.00000 0.00002 0.00002 -0.00784 D124 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001001 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-1.242816D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989532 7.932942 6.655261 2 9 0 -2.048449 10.786317 2.831772 3 9 0 2.369596 9.510083 -0.033328 4 8 0 1.063294 8.401884 4.432445 5 7 0 1.116096 11.122868 5.115073 6 7 0 2.082055 10.826785 6.007258 7 7 0 2.796534 12.409253 4.554743 8 7 0 -0.504026 7.371608 6.474162 9 7 0 3.790282 4.335266 11.992513 10 6 0 3.063869 11.625433 5.630439 11 6 0 1.562503 12.059190 4.254285 12 6 0 -0.124570 10.393470 5.118218 13 6 0 -0.076235 9.167872 4.167938 14 6 0 -1.366520 8.305691 4.350739 15 6 0 -1.345457 7.084153 3.427109 16 6 0 -1.491295 7.859287 5.778575 17 6 0 -2.204399 7.262332 8.025346 18 6 0 -0.879864 7.033914 7.754620 19 6 0 3.001819 4.797899 11.275713 20 6 0 0.115767 6.469335 8.673857 21 6 0 -0.119610 6.404837 10.053570 22 6 0 0.820830 5.856256 10.908781 23 6 0 2.028310 5.364680 10.395337 24 6 0 2.278123 5.434493 9.019405 25 6 0 1.329020 5.981926 8.171438 26 6 0 0.036624 9.654020 2.730880 27 6 0 1.163778 9.344285 1.971449 28 6 0 1.277962 9.821963 0.674954 29 6 0 0.301306 10.612536 0.088981 30 6 0 -0.827808 10.929812 0.836419 31 6 0 -0.939389 10.449654 2.130128 32 1 0 4.007930 11.647169 6.157264 33 1 0 0.960088 12.445575 3.443479 34 1 0 0.944290 8.018557 5.319550 35 1 0 -2.230652 8.930476 4.106636 36 1 0 -2.751740 7.053047 8.933033 37 1 0 -1.038959 6.805919 10.468523 38 1 0 0.634225 5.812477 11.976536 39 1 0 3.215067 5.056997 8.623774 40 1 0 1.517034 6.032414 7.104721 41 1 0 1.949497 8.739827 2.406797 42 1 0 0.429772 10.968712 -0.926785 43 1 0 -1.624439 11.544355 0.431882 44 1 0 -0.941915 11.060857 4.837166 45 1 0 -0.279925 10.058365 6.145540 46 1 0 -0.449706 6.490434 3.621443 47 1 0 -2.227496 6.459835 3.592065 48 1 0 -1.333046 7.397950 2.380259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862762 0.000000 3 F 8.714634 5.418181 0.000000 4 O 4.646096 4.234456 4.783060 0.000000 5 N 5.422545 3.916768 5.538806 2.805802 0.000000 6 N 5.874966 5.210222 6.189108 3.065625 1.347863 7 N 7.611051 5.392254 5.444066 4.367847 2.189207 8 N 2.554531 5.226135 7.428203 2.772466 4.306260 9 N 9.348552 12.634319 13.168824 9.007135 10.026066 10 C 7.164384 5.888331 6.085637 3.978537 2.076533 11 C 6.596335 4.084449 5.053016 3.695516 1.347937 12 C 4.077341 3.013881 5.791344 2.418206 1.439195 13 C 4.024813 2.879988 4.873380 1.398295 2.478049 14 C 2.843225 2.987607 5.884655 2.433089 3.831981 15 C 3.720805 3.815054 5.626844 2.923901 5.021921 16 C 1.737446 4.190653 7.170064 2.938094 4.229620 17 C 1.715601 6.278217 9.534990 4.988520 5.865076 18 C 2.543136 6.299250 8.794460 4.084611 5.260286 19 C 8.189834 11.518095 12.267795 7.973513 9.028548 20 C 3.982431 7.579586 9.494259 4.756272 5.943145 21 C 4.703197 8.664419 10.843625 6.081488 6.940860 22 C 6.076506 9.888192 11.639539 6.962897 7.835269 23 C 6.764827 10.159805 11.227551 6.761061 7.865752 24 C 6.291233 9.254623 9.928281 5.596554 6.996551 25 C 4.975455 7.937349 8.991600 4.461712 5.984646 26 C 5.245997 2.374827 3.619989 2.348876 3.001192 27 C 6.417162 3.624640 2.345339 2.637180 3.612202 28 C 7.585774 4.080054 1.338133 4.022617 4.629601 29 C 7.818303 3.615860 2.346953 4.932878 5.117218 30 C 6.892982 2.343499 3.604925 4.785195 4.703500 31 C 5.568999 1.354865 4.063584 3.674883 3.686209 32 H 7.937755 6.962735 6.750904 4.709327 3.118294 33 H 6.802859 3.489787 4.763614 4.164150 2.137316 34 H 4.155286 4.775565 5.736676 0.973682 3.115778 35 H 2.840151 2.258899 6.215909 3.351961 4.126046 36 H 2.453367 7.187302 10.614176 6.052201 6.789729 37 H 4.428982 8.670790 11.367480 6.587928 7.206923 38 H 6.778197 10.750002 12.685450 7.987643 8.689772 39 H 7.116401 9.699330 9.771909 5.778030 7.315152 40 H 4.911533 7.319177 7.985786 3.600184 5.480162 41 H 6.564641 4.511351 2.593065 2.236696 3.702458 42 H 8.854092 4.505729 2.586268 5.975893 6.082668 43 H 7.323675 2.552230 4.506329 5.753567 5.442468 44 H 4.157169 2.306815 6.090379 3.354817 2.077616 45 H 3.481265 3.826048 6.745293 2.735482 2.035658 46 H 4.211365 4.651255 5.515804 2.569151 5.112936 47 H 3.483376 4.396425 6.601571 3.912428 5.936585 48 H 4.615821 3.492377 4.898578 3.310860 5.229964 6 7 8 9 10 6 N 0.000000 7 N 2.263733 0.000000 8 N 4.340975 6.321055 0.000000 9 N 8.993394 11.022579 7.623166 0.000000 10 C 1.320526 1.357559 5.615761 9.703102 0.000000 11 C 2.204920 1.317441 5.583173 11.158055 2.082317 12 C 2.418129 3.593568 3.333800 9.964127 3.456333 13 C 3.285316 4.348445 2.954359 9.976372 4.247206 14 C 4.581772 5.849090 2.474940 10.037609 5.682135 15 C 5.693180 6.839908 3.174140 10.358491 6.702241 16 C 4.650502 6.370670 1.302448 8.884076 5.912302 17 C 5.928887 7.971525 2.304209 7.761593 7.247542 18 C 5.119776 7.255990 1.376541 6.859497 6.414609 19 C 8.059160 10.156097 6.478413 1.161682 8.859356 20 C 5.473976 7.709490 2.457010 5.391641 6.673757 21 C 6.385420 8.648353 3.727544 4.830101 7.546737 22 C 7.093784 9.339110 4.870050 3.507924 8.134833 23 C 7.006620 9.183067 5.080955 2.591372 7.935595 24 C 6.179667 8.297544 4.239225 3.512022 7.101423 25 C 5.359421 7.519616 2.858675 4.834244 6.427717 26 C 4.036560 4.305217 4.417450 11.320642 4.632291 27 C 4.396452 4.328201 5.191094 11.506977 4.711920 28 C 5.485407 4.904375 6.542976 12.825862 5.567656 29 C 6.184090 5.421935 7.205741 13.902199 6.274191 30 C 5.934264 5.399123 6.674563 13.757661 6.213828 31 C 4.929857 4.865789 5.341773 12.530849 5.446164 32 H 2.098696 2.148564 6.224034 9.357427 1.081327 33 H 3.232995 2.146802 6.088827 12.119121 3.143457 34 H 3.107023 4.826381 1.961961 8.136015 4.195094 35 H 5.080138 6.129869 3.319109 10.934106 6.133247 36 H 6.794618 8.868017 3.346602 7.716529 8.101552 37 H 6.768381 9.004507 4.069530 5.634558 7.966678 38 H 7.929173 10.162483 5.831177 3.484696 8.942403 39 H 6.435862 8.413552 4.879540 3.492874 7.219921 40 H 4.950724 6.985956 2.505140 5.651414 5.987325 41 H 4.163686 4.335416 4.943203 10.708623 4.467707 42 H 7.129595 6.141976 8.281615 14.906505 7.096966 43 H 6.733336 6.106638 7.428074 14.660776 7.000843 44 H 3.250892 3.984211 4.059810 10.900746 4.122418 45 H 2.487678 4.185918 2.716041 9.138247 3.728537 46 H 5.559305 6.814804 2.986206 9.627931 6.538309 47 H 6.593606 7.846222 3.479678 10.549643 7.670522 48 H 6.047722 6.847990 4.177081 11.314766 6.911450 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324551 1.551599 0.000000 14 C 4.762062 2.547604 1.562564 0.000000 15 C 5.821636 3.911776 2.549831 1.531565 0.000000 16 C 5.411869 2.953996 2.511760 1.501186 2.480220 17 C 7.170795 4.751958 4.799975 3.910675 4.681166 18 C 6.593247 4.336784 4.250163 3.666150 4.352775 19 C 10.202865 8.888165 8.893343 8.907427 9.258853 20 C 7.271323 5.300864 5.255689 4.925315 5.481016 21 C 8.272419 6.345622 6.502069 6.139243 6.773046 22 C 9.127365 7.416921 7.563762 7.334313 7.885173 23 C 9.096481 7.600764 7.594332 7.530709 7.930643 24 C 8.191770 6.751566 6.558799 6.582069 6.864801 25 C 7.234068 5.558489 5.305941 5.221452 5.556653 26 C 3.230157 2.504427 1.521254 2.531945 2.999849 27 C 3.569458 3.558481 2.528502 3.625205 3.677418 28 C 4.230574 4.694285 3.802975 4.775328 4.685326 29 C 4.586194 5.051988 4.343671 5.125013 5.128783 30 C 4.320982 4.372186 3.842957 4.418899 4.665697 31 C 3.655422 3.097704 2.557474 3.116109 3.629552 32 H 3.125892 4.441726 5.175397 6.581316 7.545437 33 H 1.081482 2.862232 3.513139 4.834756 5.836150 34 H 4.224179 2.612127 1.920574 2.522079 3.114063 35 H 4.919216 2.756671 2.168324 1.093923 2.157367 36 H 8.097212 5.710802 5.859773 4.948270 5.682764 37 H 8.542904 6.506334 6.797280 6.307447 7.053571 38 H 9.975785 8.282378 8.528636 8.268728 8.867300 39 H 8.417488 7.205556 6.898292 7.057179 7.205073 40 H 6.667014 5.065557 4.581953 4.589889 4.777535 41 H 3.818526 3.793163 2.718166 3.868249 3.826096 42 H 5.414398 6.097562 5.427271 6.178236 6.098986 43 H 5.003241 5.053305 4.690706 5.090472 5.379834 44 H 2.758356 1.091993 2.186471 2.829813 4.238547 45 H 3.312807 1.091705 2.178388 2.733837 4.167873 46 H 5.954874 4.192821 2.758046 2.160458 1.092080 47 H 6.793777 4.714332 3.506140 2.173488 1.093150 48 H 5.798563 4.234380 2.812116 2.169771 1.092939 16 17 18 19 20 16 C 0.000000 17 C 2.431636 0.000000 18 C 2.227070 1.371080 0.000000 19 C 7.731669 6.613851 5.697835 0.000000 20 C 3.591277 2.536253 1.468001 4.229971 0.000000 21 C 4.719378 3.032381 2.501778 3.717419 1.401132 22 C 5.973029 4.409451 3.771998 2.451831 2.422368 23 C 6.318638 5.209008 4.268162 1.429693 2.800282 24 C 5.530924 4.941877 3.759084 2.453552 2.422000 25 C 4.147825 3.761094 2.481851 3.719772 1.400705 26 C 3.852797 6.226855 5.739587 10.265889 6.742956 27 C 4.873278 7.233866 6.554339 10.517479 7.367899 28 C 6.129259 8.526829 7.908925 11.857023 8.750614 29 C 6.570028 8.971528 8.541880 12.893632 9.534182 30 C 5.856044 8.186946 7.939914 12.698239 9.067062 31 C 4.508411 6.820035 6.580709 11.450642 7.731538 32 H 6.688268 7.830042 6.908270 8.609489 6.949255 33 H 5.700526 7.607463 7.159430 11.135507 7.986562 34 H 2.483574 4.219887 3.197909 7.076860 3.786543 35 H 2.118838 4.259071 4.327744 9.790436 5.694068 36 H 3.491325 1.080407 2.212000 6.608880 2.937770 37 H 4.828023 2.745118 2.728106 4.583840 2.160441 38 H 6.864546 5.076589 4.648542 2.669462 3.407044 39 H 6.172344 5.881516 4.629480 2.673086 3.406298 40 H 3.761139 4.026078 2.677777 4.596280 2.148635 41 H 4.897273 7.141844 6.286066 9.762370 6.913301 42 H 7.636810 10.040755 9.621048 13.913854 10.607324 43 H 6.494966 8.736863 8.632552 13.583285 9.834343 44 H 3.382029 5.117338 4.973093 9.809820 6.076262 45 H 2.537327 3.880087 3.477984 8.047424 4.407959 46 H 2.758964 4.803034 4.190890 8.565370 5.084003 47 H 2.698385 4.505388 4.412771 9.441728 5.596033 48 H 3.433136 5.713550 5.405705 10.231345 6.524627 21 22 23 24 25 21 C 0.000000 22 C 1.384469 0.000000 23 C 2.410870 1.401171 0.000000 24 C 2.785711 2.423083 1.400168 0.000000 25 C 2.412426 2.786951 2.411582 1.385470 0.000000 26 C 8.012701 9.050749 9.006062 7.897738 6.689860 27 C 8.695293 9.599993 9.356632 8.136456 7.054972 28 C 10.079106 10.984854 10.719899 9.480510 8.422931 29 C 10.824737 11.830477 11.693738 10.510585 9.371492 30 C 10.292367 11.397871 11.423705 10.334728 9.106920 31 C 8.933841 10.062924 10.147802 9.108587 7.848803 32 H 7.726567 8.140589 7.832613 7.055595 6.582434 33 H 9.019399 9.958376 9.980406 9.054471 8.016762 34 H 5.113405 5.994188 5.829389 4.705892 3.525500 35 H 6.797160 8.064215 8.390556 7.529027 6.155309 36 H 2.933239 4.254310 5.276154 5.284572 4.287182 37 H 1.085475 2.134128 3.389789 3.870889 3.400424 38 H 2.148710 1.084822 2.155037 3.404394 3.871721 39 H 3.870537 3.404768 2.154413 1.084846 2.148785 40 H 3.393083 3.871254 3.396385 2.145409 1.084335 41 H 8.258723 9.048348 8.672635 7.399987 6.420444 42 H 11.903737 12.898479 12.733851 11.531291 10.414141 43 H 11.011632 12.169603 12.280122 11.238592 9.978189 44 H 7.040282 8.188996 8.494818 7.714644 6.486143 45 H 5.352258 6.446538 6.739393 6.015223 4.828077 46 H 6.441160 7.424402 7.300242 6.139549 4.911711 47 H 6.796856 7.949273 8.099122 7.127970 5.817892 48 H 7.831883 8.930380 8.926051 7.808582 6.529125 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407479 1.386403 0.000000 29 C 2.822843 2.428169 1.386444 0.000000 30 C 2.442104 2.787222 2.384883 1.390764 0.000000 31 C 1.395184 2.381246 2.725467 2.394187 1.384444 32 H 5.611062 5.559993 6.390605 7.185651 7.225673 33 H 3.025453 3.438948 3.827416 3.879005 3.505833 34 H 3.193714 3.607702 4.993584 5.873756 5.631536 35 H 2.748956 4.031429 4.988142 5.038024 4.081622 36 H 7.280572 8.309315 9.596940 10.010410 9.180740 37 H 8.315026 9.137594 10.506123 11.136495 10.479909 38 H 10.029792 10.623364 12.009002 12.824405 12.346128 39 H 8.121657 8.175699 9.467894 10.592295 10.558300 40 H 5.868400 6.119131 7.467244 8.466175 8.293033 41 H 2.144728 1.082705 2.149711 3.405267 3.869824 42 H 3.906596 3.402541 2.144767 1.084041 2.166081 43 H 3.408503 3.871011 3.383733 2.166647 1.084405 44 H 2.715358 3.948784 4.877163 4.928676 4.004518 45 H 3.453057 4.474061 5.692996 6.109569 5.407990 46 H 3.322333 3.670188 4.771343 5.480331 5.254275 47 H 4.008827 4.737847 5.665834 5.992609 5.434465 48 H 2.662477 3.192096 3.949843 4.272543 3.887514 31 32 33 34 35 31 C 0.000000 32 H 6.490596 0.000000 33 H 3.052311 4.158296 0.000000 34 H 4.430676 4.822290 4.808158 0.000000 35 H 2.807463 7.106716 4.793383 3.518951 0.000000 36 H 7.816718 8.631570 8.543549 5.258337 5.204842 37 H 9.100305 8.215579 9.227846 5.649397 6.812304 38 H 10.996883 8.904462 10.812828 7.019857 8.936709 39 H 9.407853 7.081149 9.301155 4.984492 8.066241 40 H 7.091727 6.215120 7.405641 2.731233 5.606463 41 H 3.368340 5.172599 3.973186 3.164617 4.516574 42 H 3.389504 7.965379 4.643443 6.927109 6.047114 43 H 2.133472 8.032070 4.069606 6.551253 4.550129 44 H 2.775181 5.156296 2.734488 3.611931 2.594811 45 H 4.087974 4.572761 3.812812 2.518289 3.038849 46 H 4.259018 7.272746 6.122328 2.676183 3.059573 47 H 4.440173 8.507010 6.783204 3.933707 2.523660 48 H 3.087140 7.800491 5.645124 3.769727 2.476835 36 37 38 39 40 36 H 0.000000 37 H 2.313530 0.000000 38 H 4.718759 2.461823 0.000000 39 H 6.299417 4.955660 4.297966 0.000000 40 H 4.754666 4.294947 4.956037 2.478362 0.000000 41 H 8.218188 8.812621 10.093524 7.335919 5.439448 42 H 11.075670 12.220436 13.896915 11.572356 9.489692 43 H 9.680508 11.114392 13.085680 11.515803 9.207449 44 H 6.009504 7.058760 9.000017 8.225888 6.039327 45 H 4.786640 5.462849 7.270747 6.585613 4.511915 46 H 5.816261 6.879626 8.452344 6.364638 4.026298 47 H 5.399322 6.986992 8.883010 7.543709 5.151985 48 H 6.713457 8.115232 9.923326 8.071361 5.684028 41 42 43 44 45 41 H 0.000000 42 H 4.288387 0.000000 43 H 4.953653 2.529253 0.000000 44 H 4.433298 5.925634 4.483987 0.000000 45 H 4.548303 7.165904 6.054896 1.776249 0.000000 46 H 3.505897 6.443201 6.090601 4.754894 4.373789 47 H 4.904131 6.914554 6.016874 4.936841 4.823141 48 H 3.546325 5.176332 4.590617 4.427896 4.729081 46 47 48 46 H 0.000000 47 H 1.778296 0.000000 48 H 1.773249 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340579 0.0735356 0.0657714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5107503526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4733349075 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000279 0.000032 0.000012 Rot= 1.000000 0.000000 -0.000003 0.000007 Ang= 0.00 deg. B after Tr= -0.000294 0.000050 -0.000006 Rot= 1.000000 -0.000000 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.86D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005230 -0.000001260 -0.000000782 2 9 0.000001765 -0.000000217 -0.000000556 3 9 -0.000000088 0.000000481 0.000000650 4 8 -0.000000416 -0.000003503 0.000004343 5 7 0.000004297 -0.000012698 0.000011840 6 7 -0.000015498 0.000007569 -0.000004883 7 7 -0.000001927 0.000010509 0.000011520 8 7 0.000005514 -0.000008689 0.000002372 9 7 -0.000000705 0.000001113 -0.000000912 10 6 0.000010712 -0.000004319 -0.000008363 11 6 -0.000000741 -0.000001977 -0.000006331 12 6 0.000000228 0.000007278 -0.000000884 13 6 -0.000003846 -0.000001866 -0.000004288 14 6 0.000004263 0.000001879 -0.000000035 15 6 0.000002036 0.000001193 0.000001634 16 6 -0.000008531 0.000003691 0.000000618 17 6 -0.000001130 -0.000002723 -0.000004028 18 6 0.000002216 0.000004899 0.000001021 19 6 0.000008025 -0.000005653 0.000009290 20 6 0.000001044 -0.000000262 -0.000003066 21 6 -0.000002632 0.000001680 -0.000003297 22 6 -0.000004580 0.000001484 0.000002116 23 6 -0.000001738 0.000001393 -0.000004783 24 6 -0.000000614 0.000001764 -0.000006019 25 6 -0.000003368 0.000000193 -0.000001055 26 6 -0.000001583 0.000000054 0.000002117 27 6 0.000001269 -0.000000133 0.000000630 28 6 0.000002295 0.000000611 0.000000976 29 6 -0.000001266 0.000001090 0.000001105 30 6 0.000000428 0.000000823 0.000000419 31 6 -0.000002585 -0.000001681 -0.000001246 32 1 -0.000000365 0.000000967 0.000000937 33 1 0.000000490 -0.000001430 -0.000000666 34 1 0.000003068 0.000000732 0.000001150 35 1 -0.000000238 -0.000002004 -0.000000969 36 1 -0.000000809 -0.000002405 0.000000096 37 1 -0.000001475 0.000000082 -0.000000138 38 1 -0.000000978 -0.000000693 0.000003104 39 1 0.000001872 -0.000000305 0.000000368 40 1 0.000000092 0.000000869 0.000000487 41 1 0.000000041 0.000000782 -0.000000551 42 1 0.000001151 0.000000443 0.000000002 43 1 0.000000311 -0.000000424 -0.000000086 44 1 -0.000002939 -0.000000349 0.000000212 45 1 0.000000036 -0.000000479 -0.000001054 46 1 0.000000002 0.000000473 -0.000001196 47 1 0.000000523 -0.000000029 -0.000000454 48 1 0.000001144 0.000001044 -0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015498 RMS 0.000003722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012099 RMS 0.000002033 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= 3.78D-09 DEPred=-1.24D-10 R=-3.05D+01 Trust test=-3.05D+01 RLast= 8.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00217 0.00291 0.00346 0.00399 Eigenvalues --- 0.00695 0.00841 0.01043 0.01466 0.01595 Eigenvalues --- 0.01819 0.01874 0.01953 0.02054 0.02075 Eigenvalues --- 0.02125 0.02142 0.02156 0.02185 0.02195 Eigenvalues --- 0.02205 0.02211 0.02220 0.02228 0.02243 Eigenvalues --- 0.02256 0.02268 0.02277 0.02306 0.02368 Eigenvalues --- 0.02502 0.02616 0.02738 0.03419 0.04578 Eigenvalues --- 0.04592 0.04923 0.05063 0.05324 0.05434 Eigenvalues --- 0.05573 0.05687 0.06091 0.06425 0.07042 Eigenvalues --- 0.07780 0.08041 0.08507 0.09906 0.12908 Eigenvalues --- 0.14060 0.15126 0.15437 0.15655 0.15922 Eigenvalues --- 0.15981 0.15993 0.16001 0.16009 0.16019 Eigenvalues --- 0.16036 0.16070 0.16161 0.16926 0.17704 Eigenvalues --- 0.18668 0.19609 0.20022 0.20376 0.21928 Eigenvalues --- 0.22300 0.22617 0.22744 0.23344 0.23563 Eigenvalues --- 0.23842 0.23987 0.24155 0.24620 0.24849 Eigenvalues --- 0.25021 0.25316 0.25628 0.25903 0.26066 Eigenvalues --- 0.26626 0.27198 0.29041 0.30091 0.30904 Eigenvalues --- 0.32600 0.33124 0.33727 0.33865 0.34537 Eigenvalues --- 0.34588 0.34689 0.34913 0.35044 0.35386 Eigenvalues --- 0.35454 0.35474 0.35517 0.35561 0.35712 Eigenvalues --- 0.35818 0.35987 0.36124 0.36746 0.38014 Eigenvalues --- 0.38885 0.39467 0.40500 0.41888 0.43044 Eigenvalues --- 0.44203 0.45058 0.45600 0.46379 0.46695 Eigenvalues --- 0.46882 0.47339 0.47810 0.47947 0.48193 Eigenvalues --- 0.49027 0.50014 0.50873 0.51823 0.53105 Eigenvalues --- 0.54137 0.54546 0.55715 0.57636 0.60059 Eigenvalues --- 0.62655 0.78577 1.28153 Eigenvalue 1 is 5.65D-08 Eigenvector: D75 D76 D73 D74 D16 1 0.47374 0.47370 0.45927 0.45923 -0.12583 D15 D14 D12 D13 D9 1 -0.12517 -0.11469 -0.09983 -0.09138 0.07661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.17233361D-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=T Rises=F RFO-DIIS coefs: 0.06116 0.56263 0.37620 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011467 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 3.28330 -0.00000 -0.00002 0.00001 -0.00002 3.28328 R2 3.24202 -0.00000 -0.00001 0.00000 -0.00001 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64239 0.00000 0.00001 -0.00000 0.00001 2.64240 R6 1.83999 0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54709 -0.00001 -0.00003 -0.00000 -0.00004 2.54706 R8 2.54723 0.00000 0.00001 0.00000 0.00001 2.54724 R9 2.71969 -0.00000 -0.00000 0.00000 -0.00000 2.71968 R10 2.49543 0.00001 0.00001 -0.00000 0.00001 2.49545 R11 2.56541 -0.00000 -0.00001 0.00001 -0.00000 2.56541 R12 2.48960 0.00000 0.00001 -0.00000 0.00001 2.48961 R13 2.46127 0.00000 0.00001 0.00000 0.00001 2.46128 R14 2.60128 -0.00000 -0.00001 -0.00001 -0.00001 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95282 -0.00001 -0.00003 -0.00000 -0.00003 2.95279 R22 2.87475 -0.00000 -0.00001 -0.00000 -0.00001 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77412 -0.00001 -0.00001 -0.00001 -0.00002 2.77410 R32 2.70173 0.00001 0.00003 0.00001 0.00004 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 -0.00000 -0.00001 2.64694 R35 2.61627 0.00000 0.00001 0.00000 0.00001 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64783 0.00001 0.00001 0.00000 0.00002 2.64785 R38 2.05002 0.00000 0.00001 0.00000 0.00001 2.05003 R39 2.64593 0.00001 0.00001 0.00000 0.00001 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00001 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56255 0.00000 0.00001 -0.00000 0.00000 1.56255 A2 1.86336 0.00000 0.00002 0.00000 0.00002 1.86337 A3 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10021 0.00000 0.00002 0.00000 0.00002 2.10022 A5 2.26391 -0.00000 -0.00001 -0.00000 -0.00001 2.26390 A6 1.78350 0.00000 0.00001 -0.00000 0.00001 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96241 -0.00000 -0.00001 -0.00000 -0.00001 1.96240 A9 2.01406 -0.00000 -0.00001 0.00000 -0.00001 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00001 2.12029 A11 2.14882 0.00000 0.00001 -0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00001 0.00000 -0.00001 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21156 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95210 -0.00000 -0.00001 -0.00000 -0.00001 1.95209 A16 1.91233 0.00000 0.00002 -0.00000 0.00002 1.91235 A17 1.85490 0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92670 0.00000 0.00001 -0.00000 0.00000 1.92671 A19 1.91591 0.00000 -0.00002 0.00000 -0.00001 1.91590 A20 1.89999 -0.00000 -0.00000 0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86847 0.00000 0.00001 -0.00000 0.00001 1.86848 A24 1.91609 0.00000 0.00001 0.00000 0.00002 1.91610 A25 1.90545 -0.00000 -0.00001 -0.00000 -0.00002 1.90543 A26 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A27 1.93711 -0.00000 -0.00001 -0.00000 -0.00001 1.93709 A28 1.92195 0.00000 0.00002 0.00000 0.00003 1.92198 A29 1.88709 0.00000 0.00001 0.00000 0.00002 1.88711 A30 1.91513 0.00000 0.00000 -0.00000 0.00000 1.91513 A31 1.90903 -0.00000 -0.00002 -0.00000 -0.00003 1.90900 A32 1.89275 -0.00000 -0.00001 -0.00000 -0.00001 1.89275 A33 1.91514 0.00000 0.00001 -0.00000 0.00001 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A35 1.92708 -0.00000 -0.00001 -0.00000 -0.00001 1.92707 A36 1.90125 0.00000 0.00001 0.00000 0.00001 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 -0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 0.00000 1.98236 A40 2.14004 0.00000 -0.00001 -0.00000 -0.00001 2.14003 A41 2.16073 -0.00000 0.00001 0.00000 0.00001 2.16074 A42 1.92788 -0.00000 -0.00001 0.00000 -0.00001 1.92787 A43 2.11158 0.00000 0.00002 -0.00000 0.00001 2.11159 A44 2.24340 -0.00000 -0.00001 0.00000 -0.00001 2.24340 A45 1.98949 0.00000 0.00001 0.00000 0.00001 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A47 2.20884 -0.00000 -0.00001 -0.00000 -0.00001 2.20883 A48 2.11809 -0.00000 -0.00001 0.00000 -0.00001 2.11808 A49 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07453 0.00000 0.00001 0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A52 2.09637 -0.00000 -0.00001 0.00000 -0.00001 2.09636 A53 2.07783 0.00000 0.00001 -0.00000 0.00001 2.07784 A54 2.09213 -0.00000 -0.00001 -0.00000 -0.00001 2.09212 A55 2.10266 0.00000 0.00001 0.00000 0.00001 2.10267 A56 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08834 A57 2.09466 0.00000 -0.00000 0.00000 -0.00000 2.09466 A58 2.09833 0.00000 -0.00000 0.00000 -0.00000 2.09832 A59 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09020 A60 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08877 -0.00000 -0.00001 -0.00000 -0.00001 2.08876 A62 2.10126 0.00000 0.00001 0.00000 0.00001 2.10127 A63 2.10752 0.00000 -0.00000 0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00001 -0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08493 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 0.00000 2.07358 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000978 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-3.912596D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989594 7.932639 6.655193 2 9 0 -2.048462 10.786323 2.831774 3 9 0 2.369590 9.510061 -0.033295 4 8 0 1.063259 8.401876 4.432477 5 7 0 1.116165 11.122841 5.115044 6 7 0 2.082077 10.826782 6.007258 7 7 0 2.796609 12.409249 4.554772 8 7 0 -0.504006 7.371639 6.474185 9 7 0 3.790339 4.335399 11.992566 10 6 0 3.063930 11.625397 5.630448 11 6 0 1.562599 12.059155 4.254251 12 6 0 -0.124544 10.393519 5.118202 13 6 0 -0.076256 9.167888 4.167958 14 6 0 -1.366546 8.305747 4.350777 15 6 0 -1.345553 7.084265 3.427073 16 6 0 -1.491305 7.859263 5.778589 17 6 0 -2.204456 7.262005 8.025260 18 6 0 -0.879870 7.033823 7.754595 19 6 0 3.001856 4.797995 11.275767 20 6 0 0.115773 6.469311 8.673844 21 6 0 -0.119584 6.404925 10.053563 22 6 0 0.820859 5.856380 10.908802 23 6 0 2.028327 5.364745 10.395361 24 6 0 2.278122 5.434473 9.019413 25 6 0 1.329006 5.981862 8.171430 26 6 0 0.036603 9.654011 2.730896 27 6 0 1.163762 9.344270 1.971474 28 6 0 1.277958 9.821953 0.674984 29 6 0 0.301312 10.612537 0.089006 30 6 0 -0.827809 10.929814 0.836431 31 6 0 -0.939407 10.449644 2.130133 32 1 0 4.007974 11.647134 6.157305 33 1 0 0.960223 12.445503 3.443401 34 1 0 0.944312 8.018650 5.319632 35 1 0 -2.230682 8.930549 4.106726 36 1 0 -2.751820 7.052530 8.932891 37 1 0 -1.038915 6.806075 10.468495 38 1 0 0.634276 5.812677 11.976569 39 1 0 3.215061 5.056940 8.623799 40 1 0 1.517001 6.032295 7.104708 41 1 0 1.949472 8.739805 2.406823 42 1 0 0.429798 10.968718 -0.926756 43 1 0 -1.624433 11.544361 0.431888 44 1 0 -0.941864 11.060932 4.837131 45 1 0 -0.279920 10.058440 6.145527 46 1 0 -0.449798 6.490522 3.621312 47 1 0 -2.227595 6.459951 3.592038 48 1 0 -1.333198 7.398136 2.380243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862898 0.000000 3 F 8.714642 5.418178 0.000000 4 O 4.646102 4.234459 4.783063 0.000000 5 N 5.422795 3.916814 5.538730 2.805771 0.000000 6 N 5.875180 5.210249 6.189079 3.065632 1.347844 7 N 7.611304 5.392339 5.444079 4.367894 2.189210 8 N 2.554532 5.226144 7.428170 2.772414 4.306243 9 N 9.348539 12.634324 13.168789 9.007117 10.026011 10 C 7.164616 5.888393 6.085618 3.978556 2.076534 11 C 6.596599 4.084520 5.052937 3.695510 1.347943 12 C 4.077596 3.013886 5.791297 2.418210 1.439194 13 C 4.024887 2.879985 4.873374 1.398299 2.478040 14 C 2.843207 2.987581 5.884656 2.433078 3.831968 15 C 3.720667 3.814931 5.626804 2.923920 5.021891 16 C 1.737437 4.190684 7.170052 2.938068 4.229673 17 C 1.715598 6.278332 9.534986 4.988522 5.865316 18 C 2.543126 6.299289 8.794429 4.084579 5.260366 19 C 8.189821 11.518107 12.267771 7.973502 9.028511 20 C 3.982410 7.579597 9.494215 4.756231 5.943162 21 C 4.703168 8.664379 10.843550 6.081410 6.940805 22 C 6.076478 9.888160 11.639477 6.962836 7.835205 23 C 6.764796 10.159802 11.227510 6.761029 7.865714 24 C 6.291200 9.254648 9.928258 5.596549 6.996554 25 C 4.975421 7.937385 8.991581 4.461711 5.984686 26 C 5.246056 2.374827 3.619986 2.348881 3.001180 27 C 6.417187 3.624640 2.345338 2.637184 3.612148 28 C 7.585803 4.080052 1.338132 4.022619 4.629538 29 C 7.818358 3.615856 2.346952 4.932881 5.117172 30 C 6.893066 2.343496 3.604925 4.785201 4.703490 31 C 5.569088 1.354863 4.063583 3.674889 3.686226 32 H 7.937968 6.962800 6.750919 4.709361 3.118293 33 H 6.803132 3.489864 4.763460 4.164109 2.137322 34 H 4.155327 4.775579 5.736685 0.973681 3.115669 35 H 2.840150 2.258895 6.215956 3.351962 4.126043 36 H 2.453373 7.187458 10.614179 6.052214 6.790043 37 H 4.428946 8.670702 11.367367 6.587809 7.206821 38 H 6.778180 10.749954 12.685377 7.987572 8.689682 39 H 7.116376 9.699385 9.771918 5.778065 7.315181 40 H 4.911494 7.319241 7.985791 3.600225 5.480246 41 H 6.564643 4.511352 2.593062 2.236703 3.702394 42 H 8.854150 4.505728 2.586261 5.975895 6.082615 43 H 7.323778 2.552229 4.506328 5.753573 5.442472 44 H 4.157495 2.306822 6.090318 3.354824 2.077631 45 H 3.481540 3.826032 6.745256 2.735485 2.035657 46 H 4.211258 4.651129 5.515679 2.569164 5.112910 47 H 3.483155 4.396314 6.601539 3.912432 5.936566 48 H 4.615684 3.492176 4.898575 3.310915 5.229909 6 7 8 9 10 6 N 0.000000 7 N 2.263730 0.000000 8 N 4.340951 6.321053 0.000000 9 N 8.993338 11.022492 7.623167 0.000000 10 C 1.320533 1.357558 5.615738 9.703004 0.000000 11 C 2.204911 1.317444 5.583168 11.157990 2.082320 12 C 2.418123 3.593571 3.333833 9.964137 3.456340 13 C 3.285325 4.348493 2.954347 9.976373 4.247234 14 C 4.581764 5.849120 2.474954 10.037633 5.682144 15 C 5.693192 6.839931 3.174221 10.358635 6.702259 16 C 4.650540 6.370739 1.302456 8.884081 5.912350 17 C 5.929109 7.971766 2.304210 7.761579 7.247772 18 C 5.119849 7.256071 1.376533 6.859500 6.414679 19 C 8.059121 10.156036 6.478417 1.161681 8.859283 20 C 5.473991 7.709506 2.456994 5.391653 6.673763 21 C 6.385351 8.648282 3.727501 4.830132 7.546657 22 C 7.093708 9.339024 4.870020 3.507954 8.134736 23 C 7.006581 9.183015 5.080940 2.591390 7.935530 24 C 6.179684 8.297550 4.239225 3.512037 7.101417 25 C 5.359478 7.519666 2.858681 4.834261 6.427756 26 C 4.036571 4.305286 4.417431 11.320632 4.632329 27 C 4.396442 4.328246 5.191063 11.506954 4.711928 28 C 5.485384 4.904402 6.542948 12.825834 5.567651 29 C 6.184071 5.421969 7.205725 13.902176 6.274195 30 C 5.934265 5.399184 6.674558 13.757650 6.213860 31 C 4.929878 4.865875 5.341767 12.530845 5.446219 32 H 2.098707 2.148566 6.224005 9.357303 1.081328 33 H 3.232983 2.146805 6.088819 12.119058 3.143459 34 H 3.106919 4.826321 1.961949 8.135985 4.194999 35 H 5.080120 6.129906 3.319107 10.934101 6.133258 36 H 6.794915 8.868338 3.346600 7.716492 8.101863 37 H 6.768257 9.004383 4.069459 5.634601 7.966548 38 H 7.929063 10.162357 5.831147 3.484729 8.942269 39 H 6.435916 8.413592 4.879562 3.492872 7.219946 40 H 4.950840 6.986066 2.505169 5.651431 5.987423 41 H 4.163675 4.335452 4.943164 10.708598 4.467708 42 H 7.129568 6.141993 8.281600 14.906477 7.096958 43 H 6.733342 6.106702 7.428076 14.660770 7.000881 44 H 3.250884 3.984202 4.059871 10.900771 4.122421 45 H 2.487670 4.185909 2.716087 9.138275 3.728538 46 H 5.559342 6.814824 2.986334 9.628147 6.538337 47 H 6.593616 7.846248 3.479757 10.549792 7.670540 48 H 6.047723 6.848002 4.177155 11.314934 6.911462 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762067 2.547608 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411934 2.954083 2.511772 1.501187 2.480220 17 C 7.171043 4.752200 4.800042 3.910667 4.681092 18 C 6.593331 4.336894 4.250176 3.666146 4.352798 19 C 10.202822 8.888187 8.893351 8.907454 9.258994 20 C 7.271345 5.300920 5.255683 4.925310 5.481081 21 C 8.272368 6.345605 6.502015 6.139203 6.773099 22 C 9.127301 7.416904 7.563721 7.334291 7.885258 23 C 9.096442 7.600779 7.594322 7.530714 7.930753 24 C 8.191773 6.751621 6.558819 6.582096 6.864918 25 C 7.234110 5.558574 5.305971 5.221479 5.556751 26 C 3.230169 2.504410 1.521249 2.531928 2.999769 27 C 3.569417 3.558448 2.528497 3.625199 3.677370 28 C 4.230514 4.694240 3.802968 4.775326 4.685268 29 C 4.586155 5.051943 4.343663 5.125009 5.128699 30 C 4.320990 4.372156 3.842952 4.418890 4.665590 31 C 3.655467 3.097693 2.557471 3.116087 3.629433 32 H 3.125897 4.441733 5.175432 6.581329 7.545475 33 H 1.081481 2.862222 3.513122 4.834746 5.836072 34 H 4.224097 2.612094 1.920589 2.522137 3.114215 35 H 4.919240 2.756661 2.168324 1.093923 2.157347 36 H 8.097541 5.711098 5.859861 4.948263 5.682660 37 H 8.542806 6.506263 6.797179 6.307363 7.053583 38 H 9.975693 8.282338 8.528582 8.268700 8.867386 39 H 8.417517 7.205640 6.898347 7.057237 7.205221 40 H 6.667100 5.065685 4.582021 4.589942 4.777641 41 H 3.818474 3.793137 2.718166 3.868248 3.826083 42 H 5.414345 6.097513 5.427263 6.178238 6.098907 43 H 5.003264 5.053280 4.690702 5.090463 5.379718 44 H 2.758357 1.091995 2.186478 2.829831 4.238526 45 H 3.312803 1.091704 2.178381 2.733829 4.167887 46 H 5.954832 4.192834 2.758015 2.160459 1.092078 47 H 6.793760 4.714335 3.506118 2.173488 1.093151 48 H 5.798503 4.234334 2.812090 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227061 1.371078 0.000000 19 C 7.731676 6.613835 5.697839 0.000000 20 C 3.591263 2.536235 1.467991 4.229984 0.000000 21 C 4.719334 3.032374 2.501760 3.717444 1.401129 22 C 5.972999 4.409436 3.771985 2.451855 2.422367 23 C 6.318624 5.208976 4.268147 1.429712 2.800276 24 C 5.530924 4.941833 3.759068 2.453574 2.421994 25 C 4.147829 3.761049 2.481836 3.719794 1.400700 26 C 3.852799 6.226904 5.739588 10.265887 6.742939 27 C 4.873269 7.233881 6.554318 10.517465 7.367865 28 C 6.129255 8.526846 7.908906 11.857005 8.750580 29 C 6.570034 8.971569 8.541875 12.893620 9.534159 30 C 5.856060 8.187016 7.939927 12.698238 9.067054 31 C 4.508425 6.820111 6.580726 11.450646 7.731533 32 H 6.688309 7.830256 6.908328 8.609392 6.949248 33 H 5.700588 7.607712 7.159513 11.135466 7.986583 34 H 2.483602 4.219914 3.197901 7.076838 3.786511 35 H 2.118834 4.259065 4.327726 9.790434 5.694042 36 H 3.491323 1.080408 2.211996 6.608841 2.937744 37 H 4.827947 2.745133 2.728079 4.583874 2.160437 38 H 6.864515 5.076593 4.648537 2.669482 3.407052 39 H 6.172367 5.881473 4.629475 2.673096 3.406300 40 H 3.761158 4.026021 2.677761 4.596305 2.148630 41 H 4.897255 7.141837 6.286033 9.762353 6.913259 42 H 7.636819 10.040797 9.621044 13.913837 10.607299 43 H 6.494989 8.736950 8.632576 13.583287 9.834342 44 H 3.382147 5.117632 4.973233 9.809859 6.076343 45 H 2.537416 3.880371 3.478124 8.047465 4.408039 46 H 2.758991 4.802995 4.190962 8.565584 5.084132 47 H 2.698370 4.505250 4.412774 9.441871 5.596090 48 H 3.433132 5.713478 5.405727 10.231508 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401180 0.000000 24 C 2.785720 2.423099 1.400176 0.000000 25 C 2.412431 2.786963 2.411587 1.385470 0.000000 26 C 8.012641 9.050702 9.006043 7.897744 6.689874 27 C 8.695222 9.599936 9.356600 8.136446 7.054967 28 C 10.079035 10.984795 10.719864 9.480496 8.422922 29 C 10.824673 11.830424 11.693710 10.510580 9.371493 30 C 10.292314 11.397828 11.423688 10.334736 9.106937 31 C 8.933790 10.062883 10.147790 9.108601 7.848825 32 H 7.726469 8.140470 7.832531 7.055580 6.582468 33 H 9.019358 9.958322 9.980367 9.054463 8.016790 34 H 5.113325 5.994119 5.829350 4.705890 3.525514 35 H 6.797086 8.064158 8.390533 7.529034 6.155320 36 H 2.933251 4.254295 5.276101 5.284497 4.287108 37 H 1.085476 2.134139 3.389802 3.870899 3.400424 38 H 2.148724 1.084827 2.155049 3.404414 3.871738 39 H 3.870549 3.404783 2.154417 1.084849 2.148795 40 H 3.393083 3.871264 3.396391 2.145411 1.084335 41 H 8.258650 9.048290 8.672600 7.399972 6.420431 42 H 11.903673 12.898424 12.733819 11.531281 10.414140 43 H 11.011585 12.169564 12.280110 11.238605 9.978212 44 H 7.040292 8.189001 8.494852 7.714715 6.486244 45 H 5.352254 6.446534 6.739426 6.015303 4.828190 46 H 6.441290 7.424568 7.300426 6.139730 4.911869 47 H 6.796914 7.949365 8.099232 7.128077 5.817974 48 H 7.831933 8.930469 8.926178 7.808725 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386401 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390763 0.000000 31 C 1.395186 2.381248 2.725466 2.394184 1.384443 32 H 5.611115 5.560027 6.390627 7.185679 7.225720 33 H 3.025419 3.438843 3.827284 3.878903 3.505803 34 H 3.193728 3.607712 4.993594 5.873767 5.631552 35 H 2.748980 4.031466 4.988187 5.038070 4.081660 36 H 7.280642 8.309343 9.596971 10.010473 9.180839 37 H 8.314921 9.137482 10.506011 11.136388 10.479811 38 H 10.029733 10.623296 12.008932 12.824339 12.346070 39 H 8.121698 8.175724 9.467913 10.592322 10.558340 40 H 5.868445 6.119155 7.467262 8.466203 8.293077 41 H 2.144729 1.082704 2.149707 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408504 3.871015 3.383735 2.166647 1.084405 44 H 2.715336 3.948743 4.877104 4.928613 4.004472 45 H 3.453036 4.474034 5.692957 6.109526 5.407955 46 H 3.322212 3.670071 4.771208 5.480178 5.254119 47 H 4.008762 4.737807 5.665788 5.992542 5.434376 48 H 2.662383 3.192074 3.949802 4.272442 3.887355 31 32 33 34 35 31 C 0.000000 32 H 6.490661 0.000000 33 H 3.052330 4.158300 0.000000 34 H 4.430692 4.822201 4.808069 0.000000 35 H 2.807483 7.106725 4.793410 3.518990 0.000000 36 H 7.816824 8.631864 8.543882 5.258367 5.204845 37 H 9.100207 8.215431 9.227765 5.649276 6.812180 38 H 10.996828 8.904300 10.812751 7.019776 8.936640 39 H 9.407899 7.081169 9.301166 4.984531 8.066282 40 H 7.091778 6.215219 7.405702 2.731314 5.606505 41 H 3.368342 5.172630 3.973072 3.164627 4.516607 42 H 3.389503 7.965395 4.643330 6.927120 6.047167 43 H 2.133472 8.032121 4.069608 6.551269 4.550163 44 H 2.775160 5.156296 2.734494 3.611918 2.594817 45 H 4.087952 4.572759 3.812809 2.518252 3.038802 46 H 4.258871 7.272801 6.122222 2.676380 3.059559 47 H 4.440072 8.507043 6.783148 3.933842 2.523641 48 H 3.086961 7.800532 5.644998 3.769893 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313625 0.000000 38 H 4.718777 2.461848 0.000000 39 H 6.299332 4.955673 4.297982 0.000000 40 H 4.754573 4.294939 4.956053 2.478379 0.000000 41 H 8.218188 8.812509 10.093456 7.335939 5.439464 42 H 11.075733 12.220329 13.896847 11.572377 9.489716 43 H 9.680630 11.114299 13.085626 11.515847 9.207497 44 H 6.009865 7.058717 8.999999 8.225984 6.039464 45 H 4.786980 5.462783 7.270715 6.585722 4.512073 46 H 5.816187 6.879719 8.452515 6.364843 4.026453 47 H 5.399137 6.987018 8.883109 7.543843 5.152062 48 H 6.713354 8.115230 9.923412 8.071546 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433266 5.925568 4.483945 0.000000 45 H 4.548285 7.165857 6.054861 1.776249 0.000000 46 H 3.505817 6.443047 6.090441 4.754891 4.373849 47 H 4.904116 6.914492 6.016774 4.936839 4.823159 48 H 3.546365 5.176239 4.590434 4.427811 4.729057 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735362 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5080793600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4706639688 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000267 -0.000046 0.000003 Rot= 1.000000 0.000000 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001461 -0.000001017 -0.000000513 2 9 0.000000310 -0.000000561 -0.000000030 3 9 0.000000807 0.000000796 0.000000390 4 8 0.000000526 -0.000000130 0.000000179 5 7 -0.000001908 -0.000000301 0.000000310 6 7 -0.000000708 0.000000777 -0.000000460 7 7 0.000000396 -0.000000170 0.000002678 8 7 0.000000268 0.000000589 -0.000002540 9 7 0.000000018 0.000000133 0.000000651 10 6 0.000000410 0.000002081 -0.000000115 11 6 -0.000000834 -0.000000511 0.000000846 12 6 -0.000000430 0.000000656 -0.000000160 13 6 -0.000000567 -0.000000077 -0.000000212 14 6 0.000000279 -0.000000359 0.000000067 15 6 0.000000404 -0.000000528 -0.000000443 16 6 -0.000000764 -0.000000159 -0.000000856 17 6 -0.000001880 -0.000000418 -0.000000799 18 6 -0.000000751 -0.000000421 0.000000864 19 6 -0.000002069 0.000001270 -0.000001642 20 6 0.000000766 -0.000000619 -0.000000118 21 6 -0.000000165 -0.000000766 0.000000973 22 6 0.000000691 -0.000000711 -0.000000006 23 6 0.000000411 -0.000000244 0.000000710 24 6 0.000000128 -0.000000030 0.000000932 25 6 0.000001308 -0.000000362 0.000000258 26 6 -0.000000401 0.000000508 -0.000000135 27 6 0.000000304 0.000000498 0.000000245 28 6 0.000000544 0.000000780 -0.000000231 29 6 0.000000599 0.000000397 0.000000027 30 6 0.000000403 -0.000000002 -0.000000042 31 6 0.000000291 -0.000000377 0.000000252 32 1 -0.000001281 0.000000698 0.000000741 33 1 -0.000000840 0.000000412 -0.000000014 34 1 0.000000104 -0.000000041 0.000000207 35 1 0.000000514 -0.000000306 -0.000000397 36 1 -0.000000221 -0.000001016 -0.000000494 37 1 -0.000000753 -0.000000567 -0.000000338 38 1 -0.000000576 -0.000000333 -0.000000636 39 1 -0.000000353 0.000000638 0.000000372 40 1 0.000000167 0.000000132 -0.000000222 41 1 0.000000708 0.000000432 0.000000421 42 1 0.000000574 0.000000453 0.000000270 43 1 0.000000183 -0.000000051 -0.000000120 44 1 -0.000000429 -0.000000287 0.000000245 45 1 -0.000000381 -0.000000305 0.000000227 46 1 0.000000728 -0.000000053 -0.000000414 47 1 0.000001214 -0.000000201 -0.000000637 48 1 0.000000797 -0.000000329 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002678 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002406 RMS 0.000000396 Search for a local minimum. Step number 46 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -3.70D-09 DEPred=-3.91D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 7.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00192 0.00302 0.00383 0.00435 Eigenvalues --- 0.00645 0.00865 0.00996 0.01349 0.01598 Eigenvalues --- 0.01815 0.01898 0.01940 0.02062 0.02064 Eigenvalues --- 0.02141 0.02148 0.02166 0.02177 0.02198 Eigenvalues --- 0.02203 0.02210 0.02217 0.02230 0.02249 Eigenvalues --- 0.02255 0.02259 0.02282 0.02294 0.02362 Eigenvalues --- 0.02507 0.02636 0.02765 0.02943 0.03923 Eigenvalues --- 0.04636 0.04877 0.05037 0.05250 0.05409 Eigenvalues --- 0.05600 0.05702 0.06050 0.06439 0.07049 Eigenvalues --- 0.07834 0.08089 0.08532 0.09898 0.12945 Eigenvalues --- 0.13322 0.15112 0.15430 0.15736 0.15954 Eigenvalues --- 0.15968 0.15994 0.16003 0.16011 0.16019 Eigenvalues --- 0.16021 0.16040 0.16175 0.16772 0.17305 Eigenvalues --- 0.18664 0.18988 0.20365 0.21067 0.21585 Eigenvalues --- 0.22029 0.22399 0.22884 0.23080 0.23558 Eigenvalues --- 0.23915 0.24105 0.24493 0.24641 0.24905 Eigenvalues --- 0.25019 0.25096 0.25398 0.25671 0.25920 Eigenvalues --- 0.26571 0.27461 0.28360 0.29517 0.30572 Eigenvalues --- 0.31974 0.33317 0.33777 0.34370 0.34532 Eigenvalues --- 0.34606 0.34874 0.34957 0.35386 0.35390 Eigenvalues --- 0.35456 0.35473 0.35526 0.35602 0.35721 Eigenvalues --- 0.35803 0.36069 0.36111 0.36370 0.37452 Eigenvalues --- 0.38566 0.39615 0.41699 0.42754 0.43472 Eigenvalues --- 0.44649 0.45079 0.45596 0.46263 0.46688 Eigenvalues --- 0.46954 0.47324 0.47813 0.47987 0.48222 Eigenvalues --- 0.49448 0.50845 0.50971 0.51809 0.52838 Eigenvalues --- 0.54103 0.54564 0.55333 0.57627 0.59932 Eigenvalues --- 0.62532 0.78914 1.28344 Eigenvalue 1 is 8.58D-06 Eigenvector: D13 D32 D18 D38 D30 1 0.26498 -0.26428 -0.24959 -0.23499 -0.23415 D31 D36 D19 D35 D17 1 -0.20968 -0.20486 -0.20308 -0.20097 -0.18242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.18362246D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38558 0.03958 0.57484 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00001 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77410 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.711463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932655 6.655191 2 9 0 -2.048455 10.786323 2.831781 3 9 0 2.369590 9.510060 -0.033299 4 8 0 1.063257 8.401864 4.432473 5 7 0 1.116158 11.122830 5.115052 6 7 0 2.082061 10.826788 6.007283 7 7 0 2.796599 12.409253 4.554803 8 7 0 -0.504011 7.371630 6.474172 9 7 0 3.790341 4.335406 11.992556 10 6 0 3.063911 11.625413 5.630486 11 6 0 1.562597 12.059143 4.254262 12 6 0 -0.124548 10.393505 5.118205 13 6 0 -0.076257 9.167878 4.167954 14 6 0 -1.366548 8.305738 4.350767 15 6 0 -1.345552 7.084256 3.427064 16 6 0 -1.491311 7.859257 5.778579 17 6 0 -2.204454 7.262024 8.025259 18 6 0 -0.879871 7.033828 7.754590 19 6 0 3.001859 4.798002 11.275754 20 6 0 0.115777 6.469316 8.673838 21 6 0 -0.119566 6.404958 10.053562 22 6 0 0.820879 5.856415 10.908799 23 6 0 2.028332 5.364751 10.395352 24 6 0 2.278112 5.434449 9.019401 25 6 0 1.328997 5.981837 8.171419 26 6 0 0.036605 9.654007 2.730895 27 6 0 1.163763 9.344266 1.971471 28 6 0 1.277959 9.821954 0.674982 29 6 0 0.301316 10.612543 0.089009 30 6 0 -0.827803 10.929821 0.836437 31 6 0 -0.939402 10.449645 2.130137 32 1 0 4.007945 11.647162 6.157359 33 1 0 0.960231 12.445481 3.443398 34 1 0 0.944304 8.018627 5.319623 35 1 0 -2.230680 8.930544 4.106713 36 1 0 -2.751814 7.052561 8.932896 37 1 0 -1.038886 6.806131 10.468496 38 1 0 0.634309 5.812735 11.976568 39 1 0 3.215039 5.056893 8.623783 40 1 0 1.516978 6.032247 7.104692 41 1 0 1.949472 8.739796 2.406817 42 1 0 0.429801 10.968729 -0.926752 43 1 0 -1.624426 11.544373 0.431898 44 1 0 -0.941872 11.060916 4.837144 45 1 0 -0.279917 10.058417 6.145530 46 1 0 -0.449796 6.490515 3.621303 47 1 0 -2.227591 6.459940 3.592030 48 1 0 -1.333198 7.398125 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646096 4.234456 4.783067 0.000000 5 N 5.422769 3.916803 5.538740 2.805774 0.000000 6 N 5.875155 5.210241 6.189110 3.065656 1.347844 7 N 7.611278 5.392333 5.444110 4.367906 2.189211 8 N 2.554530 5.226132 7.428166 2.772408 4.306234 9 N 9.348537 12.634305 13.168780 9.007103 10.025988 10 C 7.164591 5.888387 6.085660 3.978582 2.076536 11 C 6.596574 4.084510 5.052944 3.695509 1.347943 12 C 4.077570 3.013879 5.791304 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478041 14 C 2.843208 2.987577 5.884654 2.433079 3.831967 15 C 3.720678 3.814937 5.626804 2.923919 5.021893 16 C 1.737435 4.190674 7.170051 2.938068 4.229665 17 C 1.715597 6.278315 9.534983 4.988515 5.865287 18 C 2.543125 6.299275 8.794426 4.084572 5.260345 19 C 8.189819 11.518088 12.267761 7.973487 9.028486 20 C 3.982412 7.579584 9.494211 4.756221 5.943140 21 C 4.703172 8.664358 10.843539 6.081394 6.940764 22 C 6.076482 9.888139 11.639464 6.962819 7.835165 23 C 6.764798 10.159786 11.227503 6.761017 7.865691 24 C 6.291201 9.254641 9.928261 5.596546 6.996553 25 C 4.975423 7.937380 8.991584 4.461710 5.984687 26 C 5.246048 2.374825 3.619987 2.348882 3.001181 27 C 6.417182 3.624639 2.345338 2.637187 3.612155 28 C 7.585798 4.080052 1.338132 4.022622 4.629545 29 C 7.818351 3.615856 2.346953 4.932883 5.117174 30 C 6.893057 2.343497 3.604925 4.785202 4.703487 31 C 5.569078 1.354863 4.063583 3.674889 3.686221 32 H 7.937941 6.962793 6.750975 4.709392 3.118294 33 H 6.803110 3.489852 4.763445 4.164099 2.137322 34 H 4.155317 4.775574 5.736689 0.973682 3.115680 35 H 2.840153 2.258888 6.215949 3.351961 4.126039 36 H 2.453374 7.187441 10.614176 6.052206 6.790010 37 H 4.428950 8.670674 11.367350 6.587787 7.206765 38 H 6.778183 10.749928 12.685359 7.987550 8.689631 39 H 7.116375 9.699383 9.771927 5.778068 7.315196 40 H 4.911494 7.319244 7.985803 3.600237 5.480270 41 H 6.564640 4.511350 2.593063 2.236707 3.702405 42 H 8.854143 4.505729 2.586262 5.975898 6.082617 43 H 7.323767 2.552230 4.506329 5.753573 5.442466 44 H 4.157459 2.306818 6.090332 3.354826 2.077631 45 H 3.481516 3.826030 6.745259 2.735480 2.035654 46 H 4.211271 4.651132 5.515678 2.569160 5.112909 47 H 3.483172 4.396324 6.601539 3.912429 5.936565 48 H 4.615693 3.492188 4.898577 3.310918 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340952 6.321048 0.000000 9 N 8.993317 11.022464 7.623167 0.000000 10 C 1.320533 1.357555 5.615740 9.702980 0.000000 11 C 2.204909 1.317445 5.583158 11.157963 2.082320 12 C 2.418122 3.593572 3.333821 9.964116 3.456341 13 C 3.285338 4.348501 2.954340 9.976360 4.247249 14 C 4.581773 5.849125 2.474950 10.037628 5.682156 15 C 5.693207 6.839942 3.174215 10.358630 6.702278 16 C 4.650541 6.370735 1.302456 8.884080 5.912352 17 C 5.929079 7.971736 2.304212 7.761579 7.247743 18 C 5.119831 7.256050 1.376536 6.859498 6.414661 19 C 8.059099 10.156007 6.478416 1.161681 8.859257 20 C 5.473971 7.709483 2.456998 5.391649 6.673742 21 C 6.385305 8.648233 3.727504 4.830126 7.546607 22 C 7.093662 9.338973 4.870023 3.507948 8.134686 23 C 7.006560 9.182988 5.080942 2.591387 7.935506 24 C 6.179694 8.297552 4.239230 3.512034 7.101427 25 C 5.359490 7.519670 2.858686 4.834257 6.427769 26 C 4.036586 4.305298 4.417424 11.320619 4.632348 27 C 4.396467 4.328268 5.191057 11.506942 4.711962 28 C 5.485409 4.904426 6.542943 12.825823 5.567684 29 C 6.184086 5.421985 7.205718 13.902164 6.274217 30 C 5.934271 5.399190 6.674550 13.757636 6.213871 31 C 4.929882 4.865878 5.341759 12.530830 5.446227 32 H 2.098706 2.148565 6.224009 9.357277 1.081327 33 H 3.232983 2.146807 6.088806 12.119032 3.143459 34 H 3.106950 4.826340 1.961938 8.135974 4.195030 35 H 5.080122 6.129905 3.319106 10.934098 6.133262 36 H 6.794877 8.868300 3.346602 7.716492 8.101824 37 H 6.768191 9.004315 4.069460 5.634596 7.966477 38 H 7.929002 10.162291 5.831148 3.484723 8.942201 39 H 6.435946 8.413614 4.879566 3.492871 7.219981 40 H 4.950884 6.986099 2.505175 5.651429 5.987469 41 H 4.163709 4.335479 4.943160 10.708587 4.467751 42 H 7.129583 6.142009 8.281594 14.906465 7.096980 43 H 6.733342 6.106703 7.428068 14.660754 7.000885 44 H 3.250878 3.984205 4.059854 10.900745 4.122419 45 H 2.487659 4.185905 2.716072 9.138248 3.728530 46 H 5.559358 6.814834 2.986330 9.628142 6.538358 47 H 6.593627 7.846257 3.479749 10.549786 7.670555 48 H 6.047745 6.848021 4.177150 11.314930 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411925 2.954073 2.511768 1.501186 2.480221 17 C 7.171014 4.752173 4.800032 3.910668 4.681101 18 C 6.593310 4.336872 4.250167 3.666145 4.352801 19 C 10.202794 8.888165 8.893337 8.907449 9.258989 20 C 7.271321 5.300900 5.255674 4.925310 5.481083 21 C 8.272325 6.345571 6.501999 6.139203 6.773106 22 C 9.127258 7.416872 7.563705 7.334290 7.885263 23 C 9.096416 7.600759 7.594311 7.530713 7.930752 24 C 8.191769 6.751617 6.558817 6.582097 6.864913 25 C 7.234109 5.558571 5.305971 5.221481 5.556747 26 C 3.230167 2.504412 1.521249 2.531927 2.999772 27 C 3.569421 3.558452 2.528497 3.625198 3.677371 28 C 4.230518 4.694245 3.802969 4.775325 4.685270 29 C 4.586155 5.051946 4.343663 5.125007 5.128703 30 C 4.320985 4.372156 3.842951 4.418888 4.665596 31 C 3.655461 3.097692 2.557469 3.116086 3.629439 32 H 3.125897 4.441733 5.175450 6.581343 7.545499 33 H 1.081482 2.862225 3.513113 4.834738 5.836063 34 H 4.224104 2.612098 1.920590 2.522133 3.114204 35 H 4.919233 2.756659 2.168321 1.093923 2.157348 36 H 8.097507 5.711068 5.859850 4.948265 5.682672 37 H 8.542749 6.506218 6.797156 6.307361 7.053592 38 H 9.975638 8.282298 8.528561 8.268697 8.867391 39 H 8.417529 7.205646 6.898351 7.057238 7.205212 40 H 6.667122 5.065699 4.582032 4.589945 4.777630 41 H 3.818480 3.793143 2.718167 3.868247 3.826082 42 H 5.414345 6.097515 5.427263 6.178235 6.098912 43 H 5.003256 5.053277 4.690700 5.090460 5.379725 44 H 2.758364 1.091994 2.186480 2.829827 4.238527 45 H 3.312802 1.091705 2.178381 2.733830 4.167885 46 H 5.954828 4.192831 2.758013 2.160459 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798509 4.234339 2.812094 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501763 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318626 5.208979 4.268148 1.429709 2.800275 24 C 5.530928 4.941836 3.759071 2.453570 2.421994 25 C 4.147833 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739580 10.265873 6.742930 27 C 4.873267 7.233876 6.554313 10.517452 7.367858 28 C 6.129252 8.526841 7.908901 11.856993 8.750574 29 C 6.570030 8.971562 8.541869 12.893607 9.534152 30 C 5.856054 8.187006 7.939919 12.698223 9.067045 31 C 4.508419 6.820099 6.580716 11.450630 7.731523 32 H 6.688311 7.830223 6.908309 8.609365 6.949225 33 H 5.700576 7.607687 7.159493 11.135438 7.986561 34 H 2.483597 4.219904 3.197890 7.076825 3.786499 35 H 2.118834 4.259067 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648539 2.669478 3.407051 39 H 6.172371 5.881475 4.629477 2.673092 3.406299 40 H 3.761163 4.026022 2.677763 4.596302 2.148630 41 H 4.897255 7.141835 6.286030 9.762341 6.913253 42 H 7.636815 10.040790 9.621038 13.913824 10.607292 43 H 6.494982 8.736938 8.632566 13.583271 9.834332 44 H 3.382130 5.117595 4.973205 9.809832 6.076318 45 H 2.537406 3.880340 3.478097 8.047436 4.408012 46 H 2.758994 4.803008 4.190968 8.565579 5.084135 47 H 2.698369 4.505263 4.412777 9.441865 5.596091 48 H 3.433132 5.713486 5.405730 10.231503 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050685 9.006032 7.897743 6.689874 27 C 8.695209 9.599922 9.356591 8.136446 7.054968 28 C 10.079023 10.984781 10.719856 9.480497 8.422925 29 C 10.824659 11.830408 11.693700 10.510580 9.371495 30 C 10.292297 11.397810 11.423676 10.334734 9.106936 31 C 8.933773 10.062865 10.147777 9.108598 7.848823 32 H 7.726412 8.140412 7.832505 7.055594 6.582484 33 H 9.019321 9.958284 9.980343 9.054457 8.016786 34 H 5.113308 5.994103 5.829339 4.705887 3.525512 35 H 6.797088 8.064159 8.390533 7.529036 6.155323 36 H 2.933260 4.254303 5.276104 5.284498 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258638 9.048276 8.672591 7.399972 6.420433 42 H 11.903659 12.898409 12.733809 11.531282 10.414141 43 H 11.011567 12.169545 12.280097 11.238602 9.978211 44 H 7.040252 8.188963 8.494827 7.714707 6.486237 45 H 5.352214 6.446496 6.739400 6.015291 4.828181 46 H 6.441299 7.424573 7.300425 6.139725 4.911864 47 H 6.796925 7.949372 8.099229 7.128068 5.817964 48 H 7.831938 8.930472 8.926176 7.808721 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611137 5.560068 6.390670 7.185709 7.225735 33 H 3.025404 3.438827 3.827267 3.878885 3.505786 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748974 4.031459 4.988180 5.038062 4.081651 36 H 7.280634 8.309338 9.596966 10.010465 9.180829 37 H 8.314900 9.137463 10.505992 11.136367 10.479787 38 H 10.029711 10.623276 12.008912 12.824317 12.346047 39 H 8.121702 8.175730 9.467920 10.592327 10.558344 40 H 5.868455 6.119166 7.467274 8.466213 8.293085 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928624 4.004479 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322212 3.670069 4.771208 5.480181 5.254123 47 H 4.008766 4.737808 5.665791 5.992549 5.434385 48 H 2.662392 3.192079 3.949807 4.272451 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822237 4.808068 0.000000 35 H 2.807476 7.106730 4.793400 3.518987 0.000000 36 H 7.816812 8.631819 8.543855 5.258356 5.204848 37 H 9.100183 8.215351 9.227716 5.649255 6.812180 38 H 10.996805 8.904221 10.812703 7.019756 8.936639 39 H 9.407901 7.081214 9.301171 4.984534 8.066285 40 H 7.091785 6.215273 7.405715 2.731324 5.606510 41 H 3.368342 5.172683 3.973058 3.164631 4.516602 42 H 3.389504 7.965426 4.643313 6.927122 6.047158 43 H 2.133472 8.032128 4.069592 6.551268 4.550155 44 H 2.775166 5.156291 2.734509 3.611920 2.594811 45 H 4.087953 4.572747 3.812815 2.518250 3.038807 46 H 4.258873 7.272829 6.122209 2.676365 3.059560 47 H 4.440080 8.507062 6.783141 3.933828 2.523646 48 H 3.086973 7.800564 5.644992 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299332 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218184 8.812492 10.093437 7.335946 5.439477 42 H 11.075726 12.220308 13.896825 11.572384 9.489726 43 H 9.680617 11.114274 13.085602 11.515850 9.207505 44 H 6.009824 7.058664 8.999952 8.225985 6.039473 45 H 4.786946 5.462731 7.270670 6.585720 4.512081 46 H 5.816202 6.879731 8.452522 6.364833 4.026439 47 H 5.399154 6.987035 8.883120 7.543826 5.152041 48 H 6.713365 8.115237 9.923416 8.071539 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925578 4.483949 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505813 6.443050 6.090446 4.754889 4.373843 47 H 4.904113 6.914499 6.016785 4.936838 4.823156 48 H 3.546366 5.176247 4.590447 4.427819 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5090444758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4716290787 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000007 0.000006 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000000797 -0.000000834 2 9 0.000000014 -0.000000347 -0.000000256 3 9 0.000000715 0.000000872 0.000000456 4 8 0.000000194 0.000000214 0.000000177 5 7 -0.000000387 0.000000530 0.000000327 6 7 -0.000000713 -0.000000039 0.000000719 7 7 -0.000001100 0.000000470 0.000000624 8 7 -0.000000065 -0.000000242 -0.000000160 9 7 -0.000000191 0.000000294 0.000000341 10 6 -0.000000659 0.000000909 0.000000520 11 6 -0.000000264 0.000000643 0.000000304 12 6 -0.000000415 -0.000000210 0.000000009 13 6 0.000000004 -0.000000048 0.000000033 14 6 0.000000242 -0.000000272 -0.000000294 15 6 0.000000653 -0.000000222 -0.000000364 16 6 -0.000000151 -0.000000350 -0.000000324 17 6 -0.000000275 -0.000000796 -0.000000461 18 6 0.000000128 -0.000000465 -0.000000326 19 6 -0.000000138 0.000000127 0.000000245 20 6 -0.000000209 -0.000000234 -0.000000175 21 6 -0.000000355 -0.000000407 -0.000000230 22 6 -0.000000429 -0.000000265 -0.000000134 23 6 -0.000000147 0.000000029 0.000000104 24 6 0.000000125 0.000000185 0.000000127 25 6 0.000000085 -0.000000002 -0.000000057 26 6 0.000000176 0.000000126 0.000000069 27 6 0.000000514 0.000000438 0.000000076 28 6 0.000000567 0.000000533 0.000000242 29 6 0.000000512 0.000000414 0.000000140 30 6 0.000000288 0.000000081 -0.000000044 31 6 0.000000038 -0.000000032 -0.000000097 32 1 -0.000000784 0.000000723 0.000000930 33 1 -0.000000393 0.000000205 0.000000560 34 1 0.000000141 0.000000205 0.000000008 35 1 0.000000207 -0.000000579 -0.000000409 36 1 -0.000000324 -0.000000987 -0.000000576 37 1 -0.000000541 -0.000000676 -0.000000375 38 1 -0.000000562 -0.000000405 -0.000000103 39 1 0.000000256 0.000000410 0.000000236 40 1 0.000000269 0.000000164 -0.000000023 41 1 0.000000480 0.000000577 0.000000299 42 1 0.000000565 0.000000463 0.000000223 43 1 0.000000252 -0.000000115 -0.000000120 44 1 -0.000000488 -0.000000228 -0.000000038 45 1 -0.000000444 -0.000000209 0.000000002 46 1 0.000000783 -0.000000070 -0.000000334 47 1 0.000000809 -0.000000436 -0.000000606 48 1 0.000000805 -0.000000179 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001100 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000067 Search for a local minimum. Step number 47 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.27D-10 DEPred=-7.71D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00013 0.00078 0.00317 0.00467 Eigenvalues --- 0.00647 0.00758 0.01048 0.01199 0.01466 Eigenvalues --- 0.01604 0.01744 0.01828 0.01890 0.02064 Eigenvalues --- 0.02075 0.02141 0.02149 0.02173 0.02186 Eigenvalues --- 0.02195 0.02205 0.02212 0.02233 0.02234 Eigenvalues --- 0.02250 0.02255 0.02282 0.02288 0.02368 Eigenvalues --- 0.02482 0.02512 0.02636 0.02949 0.03474 Eigenvalues --- 0.04627 0.04861 0.04953 0.05208 0.05442 Eigenvalues --- 0.05576 0.05695 0.05959 0.06285 0.06620 Eigenvalues --- 0.07913 0.08092 0.08402 0.09814 0.12259 Eigenvalues --- 0.12897 0.14551 0.15212 0.15483 0.15802 Eigenvalues --- 0.15894 0.15942 0.15994 0.15997 0.16005 Eigenvalues --- 0.16013 0.16019 0.16133 0.16576 0.17220 Eigenvalues --- 0.17793 0.19068 0.20010 0.21155 0.21332 Eigenvalues --- 0.21645 0.22046 0.22422 0.22836 0.23431 Eigenvalues --- 0.23500 0.23866 0.23974 0.24533 0.24690 Eigenvalues --- 0.24999 0.25319 0.25407 0.25811 0.25914 Eigenvalues --- 0.26534 0.27184 0.28607 0.29590 0.30054 Eigenvalues --- 0.31637 0.33227 0.33491 0.33572 0.34482 Eigenvalues --- 0.34547 0.34624 0.34855 0.35125 0.35409 Eigenvalues --- 0.35439 0.35464 0.35494 0.35589 0.35656 Eigenvalues --- 0.35898 0.36163 0.36351 0.36702 0.37024 Eigenvalues --- 0.38847 0.39209 0.40963 0.41434 0.42927 Eigenvalues --- 0.44382 0.45025 0.45237 0.45771 0.46340 Eigenvalues --- 0.46724 0.47309 0.47580 0.47870 0.48105 Eigenvalues --- 0.48442 0.49745 0.50554 0.51659 0.52311 Eigenvalues --- 0.53551 0.54224 0.55059 0.57568 0.59452 Eigenvalues --- 0.62423 0.67402 1.26714 Eigenvalue 1 is 6.77D-06 Eigenvector: D67 D73 D63 D65 D74 1 0.30153 -0.29002 0.28201 0.27919 -0.27776 D68 D64 D66 D75 D76 1 0.27472 0.25520 0.25238 -0.24785 -0.23559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.37501756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.02128. Iteration 1 RMS(Cart)= 0.00019453 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00003 -0.00002 3.28325 R2 3.24201 0.00000 0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52871 R5 2.64240 -0.00000 -0.00000 0.00001 0.00001 2.64241 R6 1.83999 -0.00000 -0.00000 -0.00001 -0.00001 1.83998 R7 2.54706 0.00000 0.00000 -0.00003 -0.00003 2.54703 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 0.00000 0.00000 0.00002 0.00002 2.71970 R10 2.49545 0.00000 -0.00000 0.00001 0.00001 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 0.00000 2.48962 R13 2.46128 0.00000 0.00000 0.00002 0.00002 2.46130 R14 2.60128 0.00000 -0.00000 -0.00004 -0.00004 2.60124 R15 2.19526 0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 -0.00004 -0.00004 2.93206 R19 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 0.00000 -0.00000 -0.00001 -0.00001 2.06301 R21 2.95279 0.00000 0.00000 -0.00003 -0.00003 2.95276 R22 2.87474 0.00000 0.00000 -0.00002 -0.00002 2.87473 R23 2.89423 0.00000 -0.00000 0.00001 0.00001 2.89424 R24 2.83683 0.00000 0.00000 0.00002 0.00002 2.83685 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00001 0.00001 2.06577 R28 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R29 2.59096 0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 -0.00000 -0.00000 -0.00001 -0.00001 2.77409 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 -0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 0.00000 -0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00001 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 -0.00000 -0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62001 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 -0.00000 -0.00000 1.56255 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 -0.00000 0.00000 -0.00006 -0.00006 2.10017 A5 2.26390 0.00000 -0.00000 0.00007 0.00007 2.26397 A6 1.78351 -0.00000 -0.00000 0.00002 0.00002 1.78353 A7 1.78416 0.00000 -0.00000 0.00001 0.00001 1.78417 A8 1.96240 0.00000 0.00000 -0.00003 -0.00003 1.96237 A9 2.01405 0.00000 0.00000 -0.00002 -0.00002 2.01403 A10 2.12029 -0.00000 0.00000 0.00001 0.00001 2.12030 A11 2.14882 0.00000 -0.00000 0.00001 0.00001 2.14883 A12 1.92745 0.00000 -0.00000 -0.00000 -0.00000 1.92744 A13 2.14417 -0.00000 -0.00000 0.00003 0.00003 2.14420 A14 2.21157 -0.00000 0.00000 -0.00002 -0.00002 2.21154 A15 1.95209 0.00000 -0.00000 0.00004 0.00004 1.95213 A16 1.91235 -0.00000 -0.00000 0.00005 0.00005 1.91240 A17 1.85490 -0.00000 0.00000 -0.00005 -0.00005 1.85485 A18 1.92671 -0.00000 -0.00000 0.00003 0.00003 1.92674 A19 1.91590 -0.00000 0.00000 -0.00007 -0.00007 1.91582 A20 1.89999 0.00000 0.00000 0.00001 0.00001 1.90000 A21 1.92009 -0.00000 0.00000 -0.00004 -0.00004 1.92005 A22 1.92681 0.00000 -0.00000 -0.00002 -0.00002 1.92679 A23 1.86848 0.00000 -0.00000 -0.00002 -0.00002 1.86846 A24 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 0.00008 0.00008 1.90551 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92635 A27 1.93710 -0.00000 -0.00000 0.00003 0.00003 1.93712 A28 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A29 1.88710 -0.00000 0.00000 0.00005 0.00005 1.88716 A30 1.91513 -0.00000 -0.00000 -0.00004 -0.00004 1.91509 A31 1.90901 0.00000 -0.00000 -0.00003 -0.00003 1.90898 A32 1.89275 -0.00000 -0.00000 -0.00002 -0.00002 1.89273 A33 1.91514 0.00000 -0.00000 0.00003 0.00003 1.91517 A34 1.93201 -0.00000 -0.00000 -0.00002 -0.00002 1.93199 A35 1.92707 0.00000 -0.00000 0.00002 0.00002 1.92709 A36 1.90126 -0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00001 -0.00001 1.89406 A39 1.98236 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0.00001 2.09467 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 -0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 -0.00000 0.00000 0.00001 0.00001 2.10752 A64 2.07927 -0.00000 0.00000 -0.00001 -0.00001 2.07926 A65 2.09638 0.00000 -0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 -0.00000 -0.00002 -0.00002 2.09857 A67 2.13779 -0.00000 0.00000 0.00002 0.00002 2.13781 A68 2.04630 -0.00000 -0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 A70 2.08494 -0.00000 0.00000 -0.00001 -0.00001 2.08493 A71 2.10436 0.00000 -0.00000 0.00001 0.00001 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13374 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 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3.06983 D10 -0.01215 -0.00000 0.00000 -0.00001 -0.00001 -0.01216 D11 3.13150 -0.00000 0.00000 -0.00001 -0.00001 3.13149 D12 -3.06207 0.00000 0.00000 -0.00018 -0.00018 -3.06225 D13 0.08158 0.00000 0.00000 -0.00018 -0.00018 0.08140 D14 -1.59786 0.00000 0.00000 -0.00007 -0.00007 -1.59792 D15 2.54298 -0.00000 0.00000 -0.00017 -0.00017 2.54281 D16 0.49279 0.00000 0.00000 -0.00017 -0.00017 0.49263 D17 1.44374 0.00000 0.00000 0.00012 0.00012 1.44386 D18 -0.69861 -0.00000 0.00000 0.00002 0.00002 -0.69859 D19 -2.74879 0.00000 0.00000 0.00002 0.00002 -2.74877 D20 -0.00461 -0.00000 -0.00000 -0.00002 -0.00002 -0.00463 D21 3.12965 0.00000 0.00000 0.00002 0.00002 3.12966 D22 -0.00233 0.00000 0.00000 0.00002 0.00002 -0.00232 D23 -3.13645 -0.00000 0.00000 -0.00003 -0.00003 -3.13648 D24 0.00853 -0.00000 -0.00000 -0.00000 -0.00000 0.00853 D25 -3.13522 -0.00000 -0.00000 -0.00000 -0.00000 -3.13522 D26 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13765 0.00000 0.00000 0.00001 0.00001 -3.13764 D28 0.01338 0.00000 -0.00000 -0.00000 -0.00000 0.01337 D29 -3.14087 -0.00000 -0.00000 -0.00004 -0.00004 -3.14090 D30 0.88567 -0.00000 -0.00000 0.00005 0.00005 0.88571 D31 3.00945 0.00000 -0.00000 -0.00001 -0.00001 3.00944 D32 -1.15990 -0.00000 -0.00000 0.00004 0.00004 -1.15985 D33 3.01983 0.00000 -0.00000 0.00015 0.00015 3.01998 D34 -1.13957 0.00000 -0.00000 0.00010 0.00010 -1.13947 D35 0.97427 -0.00000 -0.00000 0.00015 0.00015 0.97442 D36 -1.16880 -0.00000 -0.00000 0.00013 0.00013 -1.16866 D37 0.95499 0.00000 -0.00000 0.00008 0.00008 0.95507 D38 3.06883 -0.00000 -0.00000 0.00013 0.00013 3.06896 D39 -1.01890 -0.00000 -0.00000 0.00009 0.00009 -1.01881 D40 1.10531 0.00000 -0.00000 0.00007 0.00007 1.10538 D41 -3.11270 0.00000 -0.00000 0.00008 0.00008 -3.11261 D42 -3.13866 0.00000 -0.00000 0.00016 0.00016 -3.13850 D43 -1.01444 0.00000 -0.00000 0.00013 0.00013 -1.01431 D44 1.05073 0.00000 -0.00000 0.00015 0.00015 1.05088 D45 1.04332 -0.00000 -0.00000 0.00006 0.00006 1.04338 D46 -3.11565 0.00000 -0.00000 0.00003 0.00003 -3.11562 D47 -1.05047 0.00000 -0.00000 0.00005 0.00005 -1.05042 D48 -0.03800 0.00000 -0.00000 0.00007 0.00007 -0.03793 D49 3.13868 0.00000 -0.00000 0.00001 0.00001 3.13869 D50 2.03994 -0.00000 -0.00000 0.00006 0.00006 2.03999 D51 -1.06657 -0.00000 -0.00000 -0.00000 -0.00000 -1.06657 D52 -2.13566 0.00000 -0.00000 0.00011 0.00011 -2.13555 D53 1.04102 0.00000 -0.00000 0.00005 0.00005 1.04107 D54 0.99649 0.00000 0.00000 0.00007 0.00007 0.99656 D55 3.09549 0.00000 0.00000 0.00006 0.00006 3.09556 D56 -1.08990 0.00000 0.00000 0.00004 0.00004 -1.08986 D57 -1.13172 -0.00000 0.00000 0.00007 0.00007 -1.13165 D58 0.96728 -0.00000 0.00000 0.00006 0.00006 0.96734 D59 3.06507 -0.00000 0.00000 0.00004 0.00004 3.06511 D60 3.07719 0.00000 0.00000 0.00014 0.00014 3.07733 D61 -1.10699 0.00000 0.00000 0.00012 0.00012 -1.10687 D62 0.99080 0.00000 0.00000 0.00010 0.00010 0.99091 D63 2.36184 0.00000 0.00000 -0.00010 -0.00010 2.36173 D64 -0.79164 0.00000 0.00000 -0.00012 -0.00012 -0.79176 D65 -1.78413 0.00000 0.00000 -0.00009 -0.00009 -1.78422 D66 1.34558 0.00000 0.00000 -0.00011 -0.00011 1.34547 D67 0.30014 0.00000 0.00000 -0.00016 -0.00016 0.29997 D68 -2.85334 -0.00000 0.00000 -0.00018 -0.00018 -2.85352 D69 -0.01351 -0.00000 0.00000 0.00001 0.00001 -0.01350 D70 -3.14139 -0.00000 0.00000 0.00004 0.00004 -3.14134 D71 3.10044 -0.00000 0.00000 0.00000 0.00000 3.10044 D72 -0.02744 -0.00000 0.00000 0.00004 0.00004 -0.02740 D73 2.87460 0.00000 0.00000 0.00006 0.00006 2.87466 D74 -0.26742 0.00000 0.00000 0.00004 0.00004 -0.26737 D75 -0.28139 0.00000 0.00000 0.00002 0.00002 -0.28136 D76 2.85979 0.00000 0.00000 0.00000 0.00000 2.85979 D77 3.12869 -0.00000 -0.00000 -0.00003 -0.00003 3.12866 D78 -0.03515 0.00000 0.00000 -0.00001 -0.00001 -0.03516 D79 -0.01249 -0.00000 -0.00000 -0.00001 -0.00001 -0.01250 D80 3.10686 0.00000 0.00000 0.00001 0.00001 3.10687 D81 -3.13190 -0.00000 -0.00000 0.00002 0.00002 -3.13188 D82 0.00364 0.00000 0.00000 0.00004 0.00004 0.00368 D83 0.00929 -0.00000 -0.00000 0.00000 0.00000 0.00929 D84 -3.13836 0.00000 0.00000 0.00002 0.00002 -3.13834 D85 0.00648 0.00000 0.00000 0.00001 0.00001 0.00648 D86 3.13770 0.00000 0.00000 0.00001 0.00001 3.13770 D87 -3.11310 -0.00000 -0.00000 -0.00001 -0.00001 -3.11311 D88 0.01812 -0.00000 -0.00000 -0.00001 -0.00001 0.01811 D89 3.14127 0.00000 -0.00000 0.00000 0.00000 3.14127 D90 0.00287 -0.00000 -0.00000 0.00000 0.00000 0.00288 D91 0.00996 0.00000 -0.00000 0.00000 0.00000 0.00997 D92 -3.12843 -0.00000 0.00000 0.00001 0.00001 -3.12843 D93 3.13877 -0.00000 -0.00000 -0.00001 -0.00001 3.13876 D94 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00094 D95 -0.00603 -0.00000 -0.00000 -0.00001 -0.00001 -0.00604 D96 3.13746 0.00000 -0.00000 -0.00001 -0.00001 3.13745 D97 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D98 -3.13561 0.00000 -0.00000 -0.00001 -0.00001 -3.13562 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00408 -0.00000 -0.00000 -0.00002 -0.00002 0.00406 D101 -3.10974 0.00000 0.00000 -0.00007 -0.00007 -3.10981 D102 0.01954 0.00000 0.00000 -0.00004 -0.00004 0.01949 D103 -0.00144 0.00000 0.00000 -0.00002 -0.00002 -0.00145 D104 3.12784 0.00000 0.00000 0.00001 0.00001 3.12785 D105 -0.02519 0.00000 -0.00000 0.00006 0.00006 -0.02514 D106 3.10742 -0.00000 -0.00000 0.00009 0.00009 3.10751 D107 -3.13269 0.00000 -0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 0.00003 0.00003 -0.00004 D109 -3.14120 -0.00000 -0.00000 -0.00001 -0.00001 -3.14121 D110 0.00206 0.00000 -0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 -0.00000 -0.00000 -0.00003 -0.00003 0.01281 D112 -3.12708 -0.00000 -0.00000 -0.00004 -0.00004 -3.12712 D113 -3.14100 -0.00000 0.00000 0.00001 0.00001 -3.14098 D114 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00157 D115 -0.00107 -0.00000 0.00000 0.00002 0.00002 -0.00105 D116 3.13833 0.00000 0.00000 0.00003 0.00003 3.13836 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13983 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00001 0.00001 3.13381 D122 0.00103 0.00000 -0.00000 -0.00003 -0.00003 0.00101 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 -0.00000 -0.00004 -0.00004 -3.14066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000778 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-2.291643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989412 7.932845 6.655193 2 9 0 -2.048450 10.786441 2.831743 3 9 0 2.369394 9.509878 -0.033527 4 8 0 1.063353 8.401970 4.432329 5 7 0 1.116203 11.122917 5.115020 6 7 0 2.082096 10.826874 6.007241 7 7 0 2.796491 12.409665 4.555060 8 7 0 -0.503859 7.371653 6.474183 9 7 0 3.790101 4.335034 11.992653 10 6 0 3.063858 11.625706 5.630642 11 6 0 1.562554 12.059425 4.254394 12 6 0 -0.124462 10.393501 5.118193 13 6 0 -0.076201 9.167957 4.167872 14 6 0 -1.366427 8.305759 4.350744 15 6 0 -1.345397 7.084201 3.427138 16 6 0 -1.491148 7.859325 5.778589 17 6 0 -2.204312 7.262211 8.025274 18 6 0 -0.879748 7.033924 7.754590 19 6 0 3.001663 4.797686 11.275841 20 6 0 0.115827 6.469331 8.673858 21 6 0 -0.119567 6.404970 10.053574 22 6 0 0.820797 5.856316 10.908828 23 6 0 2.028223 5.364552 10.395420 24 6 0 2.278055 5.434267 9.019485 25 6 0 1.329019 5.981755 8.171480 26 6 0 0.036588 9.654064 2.730809 27 6 0 1.163690 9.344251 1.971332 28 6 0 1.277810 9.821836 0.674801 29 6 0 0.301130 10.612384 0.088829 30 6 0 -0.827929 10.929743 0.836312 31 6 0 -0.939445 10.449687 2.130064 32 1 0 4.007866 11.647489 6.157565 33 1 0 0.960200 12.445817 3.443547 34 1 0 0.944418 8.018662 5.319443 35 1 0 -2.230636 8.930456 4.106674 36 1 0 -2.751696 7.052823 8.932907 37 1 0 -1.038866 6.806208 10.468490 38 1 0 0.634176 5.812632 11.976588 39 1 0 3.214962 5.056641 8.623886 40 1 0 1.517048 6.032186 7.104765 41 1 0 1.949404 8.739781 2.406672 42 1 0 0.429530 10.968476 -0.926976 43 1 0 -1.624571 11.544261 0.431761 44 1 0 -0.941897 11.060866 4.837332 45 1 0 -0.279648 10.058261 6.145490 46 1 0 -0.449657 6.490452 3.621440 47 1 0 -2.227452 6.459904 3.592142 48 1 0 -1.333031 7.397969 2.380274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862837 0.000000 3 F 8.714516 5.418185 0.000000 4 O 4.646085 4.234489 4.782998 0.000000 5 N 5.422615 3.916835 5.538946 2.805781 0.000000 6 N 5.874984 5.210262 6.189337 3.065672 1.347831 7 N 7.611120 5.392414 5.444842 4.368117 2.189212 8 N 2.554540 5.226271 7.428180 2.772521 4.306263 9 N 9.348503 12.634540 13.169146 9.007420 10.026311 10 C 7.164426 5.888454 6.086199 3.978749 2.076541 11 C 6.596430 4.084578 5.053459 3.695652 1.347945 12 C 4.077393 3.013965 5.791400 2.418162 1.439204 13 C 4.024806 2.880017 4.873356 1.398305 2.478060 14 C 2.843172 2.987692 5.884564 2.433053 3.831964 15 C 3.720661 3.815149 5.626702 2.923868 5.021916 16 C 1.737422 4.190763 7.169992 2.938087 4.229614 17 C 1.715592 6.278316 9.534939 4.988581 5.865189 18 C 2.543111 6.299339 8.794431 4.084680 5.260324 19 C 8.189786 11.518317 12.268101 7.973805 9.028799 20 C 3.982385 7.579699 9.494316 4.756414 5.943226 21 C 4.703127 8.664452 10.843661 6.081588 6.940855 22 C 6.076436 9.888276 11.639664 6.963062 7.835340 23 C 6.764768 10.159988 11.227780 6.761312 7.865950 24 C 6.291182 9.254867 9.928542 5.596853 6.996819 25 C 4.975412 7.937575 8.991783 4.461981 5.984879 26 C 5.245956 2.374836 3.619990 2.348863 3.001260 27 C 6.417077 3.624646 2.345338 2.637132 3.612296 28 C 7.585681 4.080057 1.338133 4.022564 4.629738 29 C 7.818230 3.615853 2.346957 4.932839 5.117381 30 C 6.892951 2.343491 3.604929 4.785177 4.703648 31 C 5.568990 1.354861 4.063592 3.674884 3.686311 32 H 7.937765 6.962863 6.751562 4.709564 3.118300 33 H 6.803015 3.489958 4.763991 4.164256 2.137341 34 H 4.155311 4.775616 5.736599 0.973675 3.115717 35 H 2.840056 2.259053 6.215888 3.351972 4.126133 36 H 2.453351 7.187396 10.614123 6.052273 6.789887 37 H 4.428902 8.670722 11.367428 6.587946 7.206798 38 H 6.778122 10.750044 12.685561 7.987785 8.689798 39 H 7.116358 9.699641 9.772261 5.778390 7.315506 40 H 4.911497 7.319456 7.985990 3.600504 5.480447 41 H 6.564524 4.511356 2.593069 2.236624 3.702528 42 H 8.854010 4.505717 2.586278 5.975854 6.082852 43 H 7.323676 2.552230 4.506325 5.753562 5.442636 44 H 4.157097 2.306980 6.090606 3.354815 2.077676 45 H 3.481380 3.826203 6.745249 2.735301 2.035622 46 H 4.211236 4.651374 5.515683 2.569172 5.112966 47 H 3.483163 4.396496 6.601424 3.912408 5.936571 48 H 4.615693 3.492476 4.898423 3.310832 5.229992 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.340939 6.321148 0.000000 9 N 8.993688 11.022918 7.623166 0.000000 10 C 1.320536 1.357555 5.615792 9.703428 0.000000 11 C 2.204899 1.317448 5.583255 11.158353 2.082327 12 C 2.418081 3.593606 3.333799 9.964288 3.456345 13 C 3.285351 4.348672 2.954432 9.976604 4.247375 14 C 4.581737 5.849246 2.474988 10.037689 5.682219 15 C 5.693175 6.840176 3.174161 10.358537 6.702404 16 C 4.650452 6.370751 1.302465 8.884076 5.912325 17 C 5.928960 7.971619 2.304214 7.761536 7.247617 18 C 5.119787 7.256054 1.376516 6.859495 6.414642 19 C 8.059458 10.156438 6.478419 1.161680 8.859684 20 C 5.474051 7.709606 2.456983 5.391652 6.673848 21 C 6.385403 8.648319 3.727492 4.830131 7.546695 22 C 7.093862 9.339171 4.870014 3.507954 8.134889 23 C 7.006853 9.183337 5.080944 2.591385 7.935849 24 C 6.179986 8.297954 4.239230 3.512026 7.101806 25 C 5.359686 7.519973 2.858684 4.834250 6.428040 26 C 4.036656 4.305612 4.417502 11.320896 4.632577 27 C 4.396613 4.328794 5.191100 11.507266 4.712349 28 C 5.485608 4.905065 6.542978 12.826159 5.568148 29 C 6.184290 5.422570 7.205767 13.902484 6.274646 30 C 5.934419 5.399599 6.674624 13.757918 6.214175 31 C 4.929958 4.866142 5.341853 12.531091 5.446421 32 H 2.098714 2.148573 6.224041 9.357760 1.081330 33 H 3.232979 2.146795 6.088954 12.119420 3.143460 34 H 3.106998 4.826528 1.962027 8.136262 4.195192 35 H 5.080178 6.130086 3.319145 10.934159 6.133393 36 H 6.794743 8.868128 3.346603 7.716445 8.101659 37 H 6.768227 9.004297 4.069454 5.634598 7.966472 38 H 7.929199 10.162457 5.831135 3.484741 8.942383 39 H 6.436288 8.414121 4.879562 3.492863 7.220454 40 H 4.951048 6.986431 2.505169 5.651419 5.987748 41 H 4.163852 4.336033 4.943168 10.708921 4.468171 42 H 7.129824 6.142658 8.281636 14.906804 7.097464 43 H 6.733498 6.107070 7.428157 14.661032 7.001168 44 H 3.250842 3.984279 4.059735 10.900791 4.122433 45 H 2.487511 4.185834 2.715910 9.138244 3.728402 46 H 5.559350 6.815145 2.986234 9.628010 6.538540 47 H 6.593583 7.846456 3.479687 10.549625 7.670655 48 H 6.047758 6.848339 4.177117 11.314852 6.911678 11 12 13 14 15 11 C 0.000000 12 C 2.523386 0.000000 13 C 3.324695 1.551578 0.000000 14 C 4.762166 2.547571 1.562534 0.000000 15 C 5.821803 3.911753 2.549820 1.531566 0.000000 16 C 5.411942 2.953980 2.511772 1.501199 2.480197 17 C 7.170919 4.752039 4.800028 3.910654 4.681055 18 C 6.593321 4.336796 4.250215 3.666140 4.352723 19 C 10.203167 8.888332 8.893579 8.907511 9.258900 20 C 7.271440 5.300906 5.255793 4.925328 5.480995 21 C 8.272418 6.345581 6.502112 6.139212 6.773010 22 C 9.127445 7.416941 7.563865 7.334315 7.885162 23 C 9.096724 7.600889 7.594527 7.530767 7.930665 24 C 8.192115 6.751753 6.559048 6.582162 6.864840 25 C 7.234375 5.558657 5.306166 5.221537 5.556678 26 C 3.230425 2.504457 1.521240 2.531910 2.999825 27 C 3.569823 3.558510 2.528477 3.625129 3.677324 28 C 4.231001 4.694347 3.802953 4.775253 4.685213 29 C 4.586616 5.052082 4.343655 5.124957 5.128687 30 C 4.321328 4.372290 3.842951 4.418880 4.665656 31 C 3.655685 3.097784 2.557476 3.116113 3.629558 32 H 3.125909 4.441725 5.175574 6.581398 7.545612 33 H 1.081481 2.862330 3.513281 4.834903 5.836349 34 H 4.224239 2.612061 1.920588 2.522064 3.114047 35 H 4.919406 2.756744 2.168350 1.093926 2.157330 36 H 8.097365 5.710914 5.859831 4.948235 5.682618 37 H 8.542756 6.506188 6.797232 6.307358 7.053501 38 H 9.975801 8.282359 8.528709 8.268711 8.867282 39 H 8.417951 7.205811 6.898603 7.057310 7.205141 40 H 6.667406 5.065777 4.582231 4.590010 4.777580 41 H 3.818870 3.793159 2.718131 3.868143 3.825965 42 H 5.414841 6.097669 5.427256 6.178176 6.098874 43 H 5.003566 5.053436 4.690714 5.090478 5.379811 44 H 2.758480 1.091998 2.186484 2.829772 4.238552 45 H 3.312795 1.091700 2.178303 2.733763 4.167768 46 H 5.955089 4.192828 2.758095 2.160484 1.092081 47 H 6.793921 4.714296 3.506123 2.173482 1.093158 48 H 5.798786 4.234389 2.812114 2.169781 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431613 0.000000 18 C 2.227033 1.371078 0.000000 19 C 7.731673 6.613792 5.697835 0.000000 20 C 3.591244 2.536210 1.467987 4.229984 0.000000 21 C 4.719310 3.032330 2.501757 3.717443 1.401131 22 C 5.972980 4.409388 3.771980 2.451851 2.422367 23 C 6.318623 5.208940 4.268147 1.429708 2.800281 24 C 5.530932 4.941806 3.759066 2.453567 2.421993 25 C 4.147836 3.761033 2.481835 3.719787 1.400696 26 C 3.852795 6.226874 5.739615 10.266141 6.743043 27 C 4.873230 7.233847 6.554336 10.517761 7.367974 28 C 6.129211 8.526799 7.908914 11.857310 8.750680 29 C 6.570004 8.971514 8.541881 12.893907 9.534251 30 C 5.856058 8.186965 7.939940 12.698490 9.067142 31 C 4.508446 6.820073 6.580751 11.450881 7.731628 32 H 6.688271 7.830080 6.908274 8.609820 6.949318 33 H 5.700652 7.607636 7.159545 11.135812 7.986708 34 H 2.483583 4.219981 3.198004 7.077120 3.786699 35 H 2.118835 4.259010 4.327704 9.790491 5.694049 36 H 3.491297 1.080403 2.212008 6.608792 2.937729 37 H 4.827918 2.745088 2.728082 4.583869 2.160441 38 H 6.864485 5.076532 4.648525 2.669487 3.407046 39 H 6.172376 5.881446 4.629467 2.673092 3.406293 40 H 3.761174 4.026018 2.677757 4.596297 2.148621 41 H 4.897185 7.141797 6.286038 9.762660 6.913362 42 H 7.636781 10.040732 9.621044 13.914139 10.607390 43 H 6.495008 8.736904 8.632597 13.583534 9.834432 44 H 3.381939 5.117270 4.972979 9.809867 6.076175 45 H 2.537256 3.880182 3.477921 8.047432 4.407886 46 H 2.758950 4.802935 4.190855 8.565450 5.084009 47 H 2.698346 4.505208 4.412684 9.441708 5.595970 48 H 3.433131 5.713457 5.405669 10.231430 6.524627 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410877 1.401177 0.000000 24 C 2.785713 2.423086 1.400169 0.000000 25 C 2.412424 2.786951 2.411583 1.385469 0.000000 26 C 8.012733 9.050849 9.006264 7.897994 6.690077 27 C 8.695330 9.600109 9.356852 8.136722 7.055179 28 C 10.079138 10.984967 10.720118 9.480769 8.423125 29 C 10.824762 11.830579 11.693948 10.510839 9.371688 30 C 10.292388 11.397961 11.423900 10.334975 9.107123 31 C 8.933865 10.063011 10.147993 9.108834 7.849016 32 H 7.726487 8.140614 7.832861 7.055987 6.582752 33 H 9.019434 9.958482 9.980658 9.054814 8.017074 34 H 5.113518 5.994351 5.829621 4.706165 3.525765 35 H 6.797081 8.064173 8.390583 7.529100 6.155374 36 H 2.933208 4.254245 5.276061 5.284469 4.287096 37 H 1.085476 2.134136 3.389800 3.870892 3.400420 38 H 2.148715 1.084826 2.155049 3.404403 3.871725 39 H 3.870540 3.404771 2.154412 1.084848 2.148787 40 H 3.393074 3.871252 3.396387 2.145411 1.084334 41 H 8.258759 9.048468 8.672859 7.400252 6.420638 42 H 11.903763 12.898586 12.734066 11.531547 10.414334 43 H 11.011659 12.169695 12.280318 11.238840 9.978398 44 H 7.040084 8.188864 8.494819 7.714733 6.486214 45 H 5.352129 6.446449 6.739368 6.015231 4.828078 46 H 6.441166 7.424433 7.300298 6.139612 4.911754 47 H 6.796786 7.949216 8.099083 7.127943 5.817856 48 H 7.831863 8.930392 8.926106 7.808661 6.529184 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407478 1.386399 0.000000 29 C 2.822838 2.428166 1.386447 0.000000 30 C 2.442102 2.787221 2.384886 1.390763 0.000000 31 C 1.395188 2.381252 2.725474 2.394188 1.384443 32 H 5.611369 5.560468 6.391159 7.186160 7.226051 33 H 3.025713 3.439264 3.827807 3.879431 3.506217 34 H 3.193700 3.607647 4.993524 5.873716 5.631524 35 H 2.748984 4.031421 4.988136 5.038035 4.081666 36 H 7.280591 8.309297 9.596909 10.010392 9.180753 37 H 8.314962 9.137539 10.506062 11.136424 10.479832 38 H 10.029863 10.623459 12.009095 12.824483 12.346186 39 H 8.121989 8.176050 9.468241 10.592634 10.558626 40 H 5.868667 6.119377 7.467471 8.466406 8.293279 41 H 2.144725 1.082706 2.149711 3.405267 3.869824 42 H 3.906593 3.402541 2.144773 1.084042 2.166077 43 H 3.408506 3.871010 3.383731 2.166638 1.084404 44 H 2.715504 3.948952 4.877393 4.928948 4.004789 45 H 3.453031 4.473995 5.692979 6.109623 5.408092 46 H 3.322363 3.670138 4.771262 5.480268 5.254267 47 H 4.008794 4.737755 5.665715 5.992497 5.434402 48 H 2.662461 3.192000 3.949717 4.272431 3.887464 31 32 33 34 35 31 C 0.000000 32 H 6.490870 0.000000 33 H 3.052610 4.158304 0.000000 34 H 4.430684 4.822401 4.808215 0.000000 35 H 2.807529 7.106851 4.793635 3.518969 0.000000 36 H 7.816752 8.631638 8.543748 5.258443 5.204761 37 H 9.100229 8.215326 9.227745 5.649438 6.812155 38 H 10.996936 8.904402 10.812873 7.020000 8.936640 39 H 9.408175 7.081717 9.301601 4.984805 8.066361 40 H 7.091990 6.215545 7.406029 2.731551 5.606573 41 H 3.368344 5.173127 3.973454 3.164529 4.516535 42 H 3.389503 7.965945 4.643880 6.927067 6.047118 43 H 2.133477 8.032424 4.069975 6.551258 4.550195 44 H 2.775400 5.156288 2.734721 3.611872 2.594871 45 H 4.088055 4.572589 3.812892 2.518065 3.038925 46 H 4.259065 7.272996 6.122557 2.676207 3.059568 47 H 4.440158 8.507152 6.783389 3.933707 2.523566 48 H 3.087151 7.800740 5.645373 3.769715 2.476826 36 37 38 39 40 36 H 0.000000 37 H 2.313573 0.000000 38 H 4.718707 2.461833 0.000000 39 H 6.299305 4.955664 4.297976 0.000000 40 H 4.754575 4.294934 4.956040 2.478371 0.000000 41 H 8.218145 8.812569 10.093628 7.336273 5.439677 42 H 11.075641 12.220364 13.896999 11.572699 9.489917 43 H 9.680543 11.114321 13.085738 11.516128 9.207699 44 H 6.009453 7.058432 8.999831 8.226068 6.039478 45 H 4.786792 5.462654 7.270636 6.585662 4.511940 46 H 5.816126 6.879605 8.452375 6.364724 4.026350 47 H 5.399089 6.986904 8.882951 7.543703 5.151965 48 H 6.713325 8.115168 9.923328 8.071477 5.684112 41 42 43 44 45 41 H 0.000000 42 H 4.288392 0.000000 43 H 4.953653 2.529234 0.000000 44 H 4.433415 5.925925 4.484280 0.000000 45 H 4.548167 7.165975 6.055057 1.776252 0.000000 46 H 3.505800 6.443116 6.090604 4.754932 4.373670 47 H 4.904009 6.914420 6.016824 4.936801 4.823038 48 H 3.546200 5.176200 4.590582 4.427972 4.729019 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773254 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340556 0.0735322 0.0657702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4881306293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4507163801 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000267 0.000064 -0.000052 Rot= 1.000000 -0.000001 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000251 -0.000000155 0.000000952 2 9 0.000001546 -0.000003169 0.000004240 3 9 -0.000000201 0.000000621 0.000000646 4 8 -0.000000453 -0.000002985 0.000000005 5 7 -0.000008546 -0.000000995 -0.000004892 6 7 0.000008479 0.000003497 0.000012199 7 7 -0.000001354 -0.000000141 0.000000630 8 7 -0.000007793 0.000008306 -0.000019906 9 7 0.000001296 -0.000002621 0.000002613 10 6 -0.000003163 -0.000004436 -0.000004243 11 6 -0.000000293 0.000001144 0.000000590 12 6 -0.000000182 0.000006397 -0.000001403 13 6 0.000007595 -0.000005020 -0.000002747 14 6 -0.000005654 -0.000012147 0.000005542 15 6 -0.000002343 -0.000003646 -0.000003511 16 6 0.000002121 0.000001724 -0.000008925 17 6 -0.000003725 0.000001809 -0.000004868 18 6 -0.000001126 -0.000007038 0.000016119 19 6 -0.000000474 0.000004365 -0.000001576 20 6 0.000001404 -0.000001188 0.000005113 21 6 0.000000577 -0.000001796 -0.000000384 22 6 -0.000002894 0.000000988 0.000002675 23 6 -0.000001343 -0.000001025 0.000001723 24 6 0.000001970 -0.000001058 -0.000003772 25 6 0.000002177 0.000001540 -0.000001801 26 6 -0.000002785 0.000006373 -0.000002875 27 6 0.000001691 -0.000000806 0.000000947 28 6 -0.000000211 0.000002774 -0.000002373 29 6 0.000001224 -0.000000150 0.000000644 30 6 0.000001472 0.000000003 -0.000001402 31 6 0.000001250 -0.000001579 -0.000000096 32 1 -0.000002877 0.000001221 -0.000000092 33 1 -0.000003216 -0.000001370 0.000001045 34 1 0.000002734 -0.000001017 0.000005905 35 1 0.000004369 0.000003949 -0.000000616 36 1 0.000000275 -0.000003023 0.000003411 37 1 -0.000000683 -0.000000130 -0.000000357 38 1 0.000000040 -0.000000878 0.000000223 39 1 0.000000866 0.000000041 0.000000350 40 1 0.000000597 -0.000000612 -0.000001236 41 1 0.000000105 0.000001886 -0.000001132 42 1 0.000001726 0.000000255 0.000000596 43 1 -0.000000427 0.000000428 0.000001087 44 1 0.000003414 0.000000856 -0.000002650 45 1 -0.000003491 0.000002969 0.000003501 46 1 0.000000044 0.000002673 -0.000000397 47 1 0.000004697 0.000002331 -0.000001105 48 1 0.000001818 0.000000835 0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019906 RMS 0.000003910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014893 RMS 0.000003443 Search for a local minimum. Step number 48 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 8.54D-09 DEPred=-2.29D-11 R=-3.73D+02 Trust test=-3.73D+02 RLast= 8.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00004 0.00133 0.00333 0.00476 Eigenvalues --- 0.00600 0.00941 0.00973 0.01413 0.01458 Eigenvalues --- 0.01570 0.01823 0.01873 0.01935 0.02040 Eigenvalues --- 0.02076 0.02124 0.02142 0.02153 0.02179 Eigenvalues --- 0.02198 0.02203 0.02210 0.02225 0.02236 Eigenvalues --- 0.02250 0.02260 0.02275 0.02291 0.02327 Eigenvalues --- 0.02461 0.02514 0.02621 0.03437 0.04528 Eigenvalues --- 0.04812 0.04872 0.05216 0.05301 0.05549 Eigenvalues --- 0.05650 0.05725 0.05843 0.06088 0.06856 Eigenvalues --- 0.07711 0.08017 0.08412 0.09788 0.12033 Eigenvalues --- 0.13256 0.15047 0.15312 0.15497 0.15723 Eigenvalues --- 0.15940 0.15950 0.15993 0.15997 0.16007 Eigenvalues --- 0.16010 0.16024 0.16189 0.16608 0.17529 Eigenvalues --- 0.18458 0.18846 0.19853 0.20848 0.21673 Eigenvalues --- 0.22050 0.22397 0.22969 0.23072 0.23509 Eigenvalues --- 0.23657 0.23781 0.23906 0.24450 0.24661 Eigenvalues --- 0.24990 0.25162 0.25463 0.25675 0.25855 Eigenvalues --- 0.26362 0.27155 0.28384 0.29558 0.30497 Eigenvalues --- 0.32467 0.32702 0.33398 0.34042 0.34422 Eigenvalues --- 0.34548 0.34615 0.34841 0.34993 0.35323 Eigenvalues --- 0.35397 0.35450 0.35473 0.35525 0.35693 Eigenvalues --- 0.35847 0.36119 0.36246 0.37030 0.37217 Eigenvalues --- 0.38331 0.39614 0.40644 0.41200 0.42657 Eigenvalues --- 0.43272 0.44333 0.45214 0.45605 0.45768 Eigenvalues --- 0.46714 0.47084 0.47459 0.47887 0.48087 Eigenvalues --- 0.48357 0.49704 0.50831 0.51708 0.52063 Eigenvalues --- 0.53495 0.54030 0.55665 0.57554 0.59119 Eigenvalues --- 0.62108 0.66288 1.26284 Eigenvalue 1 is 1.01D-05 Eigenvector: D65 D67 D63 D66 D68 1 -0.39338 -0.38896 -0.37056 -0.32961 -0.32519 D64 D15 D16 D14 D58 1 -0.30679 0.16162 0.15173 0.13843 0.10294 Eigenvalue 2 is 4.29D-05 Eigenvector: D74 D73 D76 D75 D15 1 0.43426 0.43322 0.43135 0.43031 -0.13049 D16 D14 D6 D63 D5 1 -0.12703 -0.12670 0.11296 -0.10620 0.10513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.09915475D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02383 0.97617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034457 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 0.00000 0.00002 0.00001 0.00004 3.28329 R2 3.24200 0.00001 0.00001 -0.00001 0.00000 3.24200 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 0.00001 -0.00001 -0.00000 -0.00001 2.64240 R6 1.83998 0.00001 0.00001 0.00001 0.00002 1.84000 R7 2.54703 0.00001 0.00002 0.00001 0.00003 2.54706 R8 2.54725 -0.00000 -0.00000 -0.00000 -0.00001 2.54724 R9 2.71970 -0.00001 -0.00002 0.00000 -0.00002 2.71968 R10 2.49545 -0.00000 -0.00001 -0.00000 -0.00001 2.49544 R11 2.56541 0.00000 0.00000 -0.00001 -0.00000 2.56540 R12 2.48962 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46130 -0.00001 -0.00002 -0.00001 -0.00002 2.46128 R14 2.60124 0.00001 0.00004 0.00002 0.00005 2.60129 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 -0.00000 -0.00001 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 0.00000 2.04370 R18 2.93206 0.00001 0.00004 0.00001 0.00005 2.93211 R19 2.06358 -0.00000 -0.00001 -0.00000 -0.00001 2.06357 R20 2.06301 0.00000 0.00001 0.00000 0.00001 2.06302 R21 2.95276 0.00000 0.00003 -0.00000 0.00002 2.95279 R22 2.87473 0.00000 0.00002 0.00001 0.00002 2.87475 R23 2.89424 -0.00000 -0.00001 0.00001 -0.00000 2.89424 R24 2.83685 -0.00001 -0.00002 -0.00000 -0.00003 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06577 -0.00000 -0.00001 -0.00000 -0.00002 2.06575 R28 2.06537 -0.00000 -0.00001 -0.00000 -0.00001 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04167 0.00000 0.00001 0.00000 0.00001 2.04168 R31 2.77409 0.00001 0.00001 0.00001 0.00002 2.77411 R32 2.70176 0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64776 R34 2.64693 0.00000 0.00001 0.00000 0.00001 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64594 0.00000 0.00001 -0.00000 0.00001 2.64594 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00001 -0.00001 -0.00000 -0.00001 2.63652 R45 2.61991 0.00000 0.00001 0.00000 0.00001 2.61992 R46 2.04602 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62001 -0.00000 -0.00000 -0.00000 -0.00001 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56255 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00002 -0.00001 1.86336 A3 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10017 0.00001 0.00005 0.00001 0.00006 2.10023 A5 2.26397 -0.00001 -0.00007 0.00000 -0.00007 2.26390 A6 1.78353 -0.00001 -0.00002 -0.00000 -0.00002 1.78351 A7 1.78417 -0.00000 -0.00001 0.00000 -0.00000 1.78417 A8 1.96237 0.00001 0.00003 0.00001 0.00004 1.96241 A9 2.01403 0.00000 0.00002 0.00000 0.00002 2.01405 A10 2.12030 -0.00000 -0.00000 -0.00000 -0.00001 2.12029 A11 2.14883 -0.00000 -0.00001 0.00000 -0.00001 2.14882 A12 1.92744 0.00000 0.00000 0.00000 0.00001 1.92745 A13 2.14420 -0.00000 -0.00003 -0.00000 -0.00003 2.14417 A14 2.21154 0.00000 0.00002 -0.00000 0.00002 2.21156 A15 1.95213 -0.00001 -0.00004 0.00001 -0.00003 1.95210 A16 1.91240 -0.00000 -0.00004 0.00000 -0.00004 1.91236 A17 1.85485 0.00000 0.00005 -0.00002 0.00003 1.85488 A18 1.92674 0.00000 -0.00003 0.00000 -0.00003 1.92671 A19 1.91582 0.00001 0.00007 0.00000 0.00007 1.91589 A20 1.90000 -0.00000 -0.00001 -0.00000 -0.00001 1.89999 A21 1.92005 0.00000 0.00004 -0.00000 0.00004 1.92009 A22 1.92679 -0.00000 0.00002 -0.00000 0.00002 1.92681 A23 1.86846 0.00001 0.00002 0.00001 0.00003 1.86848 A24 1.91610 0.00001 0.00000 -0.00001 -0.00000 1.91609 A25 1.90551 -0.00001 -0.00008 0.00001 -0.00007 1.90544 A26 1.92635 -0.00000 -0.00000 -0.00000 -0.00001 1.92634 A27 1.93712 -0.00000 -0.00003 0.00001 -0.00002 1.93710 A28 1.92199 0.00000 -0.00001 0.00001 0.00001 1.92199 A29 1.88716 -0.00000 -0.00005 -0.00002 -0.00007 1.88709 A30 1.91509 0.00000 0.00004 -0.00001 0.00003 1.91512 A31 1.90898 0.00000 0.00003 0.00000 0.00003 1.90901 A32 1.89273 0.00000 0.00002 0.00000 0.00002 1.89275 A33 1.91517 -0.00000 -0.00003 -0.00000 -0.00003 1.91514 A34 1.93199 0.00000 0.00002 0.00001 0.00002 1.93202 A35 1.92709 -0.00000 -0.00002 0.00000 -0.00002 1.92707 A36 1.90125 0.00000 0.00001 -0.00000 0.00001 1.90126 A37 1.89359 0.00000 -0.00000 0.00000 -0.00000 1.89359 A38 1.89406 0.00000 0.00001 -0.00000 0.00001 1.89407 A39 1.98238 -0.00000 -0.00002 -0.00001 -0.00002 1.98236 A40 2.13999 0.00001 0.00004 -0.00001 0.00004 2.14002 A41 2.16076 -0.00001 -0.00003 0.00001 -0.00001 2.16075 A42 1.92786 -0.00000 0.00001 0.00001 0.00002 1.92788 A43 2.11157 0.00000 0.00002 -0.00001 0.00001 2.11158 A44 2.24343 -0.00000 -0.00003 0.00000 -0.00003 2.24340 A45 1.98952 -0.00001 -0.00003 -0.00001 -0.00004 1.98948 A46 2.08479 -0.00000 -0.00001 -0.00000 -0.00001 2.08477 A47 2.20880 0.00001 0.00004 0.00002 0.00005 2.20885 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09057 -0.00000 -0.00001 0.00000 -0.00000 2.09057 A50 2.07454 0.00000 0.00001 -0.00001 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00001 2.10878 A52 2.09636 -0.00000 -0.00001 0.00001 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 -0.00001 -0.00001 2.07783 A54 2.09213 -0.00000 -0.00001 0.00000 -0.00001 2.09212 A55 2.10266 0.00000 0.00001 -0.00000 0.00001 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A57 2.09467 -0.00000 -0.00001 -0.00000 -0.00001 2.09466 A58 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A59 2.09019 0.00000 0.00001 -0.00000 0.00001 2.09020 A60 2.09316 -0.00000 -0.00000 0.00000 -0.00000 2.09316 A61 2.08876 0.00000 -0.00000 0.00000 -0.00000 2.08876 A62 2.10126 0.00000 0.00001 -0.00000 0.00000 2.10127 A63 2.10752 -0.00000 -0.00001 0.00000 -0.00000 2.10752 A64 2.07926 0.00000 0.00001 0.00001 0.00001 2.07928 A65 2.09638 -0.00000 -0.00000 -0.00001 -0.00001 2.09637 A66 2.09857 0.00001 0.00002 0.00000 0.00002 2.09859 A67 2.13781 -0.00001 -0.00002 -0.00000 -0.00002 2.13779 A68 2.04630 0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08493 0.00000 0.00001 -0.00000 0.00001 2.08494 A71 2.10436 0.00000 -0.00001 0.00000 -0.00001 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.13374 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 A76 2.09428 -0.00000 -0.00001 -0.00000 -0.00001 2.09427 A77 2.12331 0.00000 0.00001 0.00000 0.00001 2.12332 A78 2.08119 -0.00000 -0.00001 -0.00000 -0.00001 2.08118 A79 2.12375 0.00000 0.00001 0.00000 0.00002 2.12376 A80 2.07825 -0.00000 -0.00001 -0.00000 -0.00001 2.07824 A81 2.08446 -0.00001 -0.00001 -0.00000 -0.00002 2.08444 A82 2.05298 0.00001 0.00001 0.00000 0.00001 2.05299 A83 2.14571 0.00000 0.00001 0.00000 0.00001 2.14572 A84 3.13964 -0.00000 -0.00001 -0.00002 -0.00003 3.13962 A85 3.14452 0.00000 0.00005 -0.00000 0.00004 3.14456 D1 -0.00054 -0.00000 -0.00000 -0.00001 -0.00001 -0.00056 D2 3.13026 -0.00000 0.00001 -0.00004 -0.00003 3.13023 D3 0.00784 0.00000 0.00001 0.00000 0.00001 0.00785 D4 -3.10853 0.00000 0.00000 -0.00003 -0.00003 -3.10855 D5 1.17173 0.00000 -0.00004 0.00002 -0.00002 1.17172 D6 -0.94561 -0.00000 -0.00008 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0.00002 0.00003 -0.03513 D79 -0.01250 0.00000 0.00001 0.00002 0.00003 -0.01247 D80 3.10687 -0.00000 -0.00001 0.00002 0.00001 3.10688 D81 -3.13188 -0.00000 -0.00002 -0.00001 -0.00003 -3.13191 D82 0.00368 -0.00000 -0.00004 -0.00002 -0.00006 0.00362 D83 0.00929 0.00000 -0.00000 -0.00001 -0.00001 0.00928 D84 -3.13834 -0.00000 -0.00002 -0.00002 -0.00004 -3.13838 D85 0.00648 -0.00000 -0.00001 -0.00001 -0.00002 0.00647 D86 3.13770 -0.00000 -0.00001 -0.00000 -0.00001 3.13770 D87 -3.11311 0.00000 0.00001 -0.00001 -0.00000 -3.11312 D88 0.01811 0.00000 0.00001 -0.00000 0.00001 0.01811 D89 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14127 D90 0.00288 -0.00000 -0.00000 -0.00000 -0.00001 0.00287 D91 0.00997 -0.00000 -0.00000 -0.00001 -0.00001 0.00996 D92 -3.12843 -0.00000 -0.00001 -0.00001 -0.00002 -3.12844 D93 3.13876 0.00000 0.00001 0.00001 0.00002 3.13878 D94 -0.00094 0.00000 0.00001 0.00000 0.00001 -0.00093 D95 -0.00604 0.00000 0.00001 0.00001 0.00002 -0.00602 D96 3.13745 0.00000 0.00001 0.00000 0.00001 3.13746 D97 -0.00012 -0.00000 -0.00001 -0.00001 -0.00002 -0.00014 D98 -3.13562 0.00000 0.00001 0.00001 0.00002 -3.13560 D99 3.13956 -0.00000 -0.00000 0.00000 -0.00000 3.13955 D100 0.00406 0.00000 0.00002 0.00001 0.00003 0.00409 D101 -3.10981 0.00000 0.00007 0.00000 0.00007 -3.10974 D102 0.01949 0.00000 0.00004 -0.00000 0.00004 0.01954 D103 -0.00145 0.00000 0.00001 0.00001 0.00002 -0.00143 D104 3.12785 -0.00000 -0.00001 0.00000 -0.00001 3.12784 D105 -0.02514 -0.00000 -0.00006 -0.00000 -0.00006 -0.02519 D106 3.10751 -0.00000 -0.00009 -0.00001 -0.00010 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00004 -0.00000 -0.00003 -0.00001 -0.00004 -0.00008 D109 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D110 0.00205 0.00000 0.00001 0.00000 0.00001 0.00206 D111 0.01281 0.00000 0.00003 0.00001 0.00004 0.01285 D112 -3.12712 0.00000 0.00004 0.00000 0.00004 -3.12708 D113 -3.14098 -0.00000 -0.00001 -0.00000 -0.00002 -3.14100 D114 -0.00157 -0.00000 -0.00002 -0.00001 -0.00003 -0.00160 D115 -0.00105 -0.00000 -0.00002 -0.00000 -0.00002 -0.00107 D116 3.13836 -0.00000 -0.00003 -0.00001 -0.00004 3.13832 D117 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14121 -0.00000 -0.00001 -0.00001 -0.00001 3.14120 D119 -3.13983 0.00000 0.00001 0.00001 0.00002 -3.13981 D120 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13381 -0.00000 -0.00001 -0.00000 -0.00001 3.13380 D122 0.00101 0.00000 0.00002 0.00001 0.00003 0.00104 D123 -0.00786 0.00000 0.00000 0.00000 0.00001 -0.00785 D124 -3.14066 0.00000 0.00003 0.00001 0.00005 -3.14061 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001896 0.000006 NO RMS Displacement 0.000345 0.000004 NO Predicted change in Energy=-8.809213D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989674 7.932498 6.655135 2 9 0 -2.048406 10.786433 2.831835 3 9 0 2.369452 9.509923 -0.033419 4 8 0 1.063207 8.401770 4.432410 5 7 0 1.116298 11.122697 5.115082 6 7 0 2.082117 10.826657 6.007410 7 7 0 2.796835 12.409035 4.554926 8 7 0 -0.504041 7.371698 6.474176 9 7 0 3.790465 4.335757 11.992607 10 6 0 3.064030 11.625226 5.630658 11 6 0 1.562838 12.058972 4.254306 12 6 0 -0.124467 10.393469 5.118201 13 6 0 -0.076268 9.167853 4.167924 14 6 0 -1.366604 8.305789 4.350766 15 6 0 -1.345735 7.084327 3.427029 16 6 0 -1.491353 7.859269 5.778566 17 6 0 -2.204529 7.261864 8.025192 18 6 0 -0.879915 7.033792 7.754571 19 6 0 3.001960 4.798276 11.275780 20 6 0 0.115763 6.469343 8.673831 21 6 0 -0.119711 6.404691 10.053521 22 6 0 0.820772 5.856231 10.908767 23 6 0 2.028395 5.364938 10.395369 24 6 0 2.278301 5.434917 9.019457 25 6 0 1.329151 5.982227 8.171464 26 6 0 0.036577 9.653990 2.730862 27 6 0 1.163687 9.344184 1.971393 28 6 0 1.277868 9.821881 0.674905 29 6 0 0.301256 10.612542 0.088978 30 6 0 -0.827816 10.929883 0.836449 31 6 0 -0.939401 10.449695 2.130145 32 1 0 4.008023 11.646954 6.157604 33 1 0 0.960553 12.445307 3.443381 34 1 0 0.944222 8.018513 5.319551 35 1 0 -2.230696 8.930671 4.106762 36 1 0 -2.751907 7.052338 8.932804 37 1 0 -1.039173 6.805564 10.468431 38 1 0 0.634095 5.812325 11.976507 39 1 0 3.215357 5.057644 8.623874 40 1 0 1.517239 6.032844 7.104767 41 1 0 1.949373 8.739660 2.406704 42 1 0 0.429733 10.968738 -0.926780 43 1 0 -1.624411 11.544497 0.431950 44 1 0 -0.941740 11.060949 4.837158 45 1 0 -0.279858 10.058372 6.145520 46 1 0 -0.449990 6.490542 3.621189 47 1 0 -2.227787 6.460044 3.592044 48 1 0 -1.333446 7.398220 2.380206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862978 0.000000 3 F 8.714657 5.418175 0.000000 4 O 4.646135 4.234453 4.783085 0.000000 5 N 5.422928 3.916840 5.538817 2.805763 0.000000 6 N 5.875268 5.210289 6.189343 3.065760 1.347848 7 N 7.611435 5.392424 5.444302 4.367912 2.189211 8 N 2.554528 5.226100 7.428173 2.772386 4.306116 9 N 9.348553 12.634214 13.168772 9.007051 10.025671 10 C 7.164714 5.888461 6.085944 3.978663 2.076539 11 C 6.596752 4.084589 5.053006 3.695468 1.347941 12 C 4.077739 3.013873 5.791327 2.418211 1.439195 13 C 4.024954 2.879976 4.873381 1.398299 2.478051 14 C 2.843206 2.987574 5.884652 2.433076 3.831965 15 C 3.720564 3.814917 5.626795 2.923943 5.021908 16 C 1.737441 4.190683 7.170052 2.938065 4.229660 17 C 1.715593 6.278369 9.535003 4.988544 5.865379 18 C 2.543131 6.299287 8.794452 4.084586 5.260315 19 C 8.189834 11.518005 12.267749 7.973434 9.028191 20 C 3.982424 7.579566 9.494232 4.756215 5.943019 21 C 4.703181 8.664426 10.843651 6.081489 6.940856 22 C 6.076493 9.888169 11.639557 6.962883 7.835163 23 C 6.764816 10.159723 11.227504 6.760978 7.865440 24 C 6.291224 9.254501 9.928169 5.596398 6.996087 25 C 4.975446 7.937249 8.991495 4.461551 5.984247 26 C 5.246108 2.374821 3.619987 2.348892 3.001234 27 C 6.417219 3.624635 2.345338 2.637204 3.612220 28 C 7.585831 4.080050 1.338131 4.022640 4.629622 29 C 7.818393 3.615856 2.346952 4.932898 5.117252 30 C 6.893116 2.343498 3.604924 4.785212 4.703557 31 C 5.569150 1.354863 4.063581 3.674895 3.686282 32 H 7.938041 6.962871 6.751340 4.709508 3.118297 33 H 6.803316 3.489940 4.763361 4.164002 2.137320 34 H 4.155324 4.775555 5.736712 0.973685 3.115666 35 H 2.840176 2.258877 6.215946 3.351951 4.126022 36 H 2.453363 7.187503 10.614197 6.052240 6.790127 37 H 4.428958 8.670841 11.367548 6.587976 7.207083 38 H 6.778188 10.750004 12.685504 7.987663 8.689749 39 H 7.116399 9.699172 9.771748 5.777828 7.314543 40 H 4.911530 7.319043 7.985615 3.599924 5.479618 41 H 6.564668 4.511347 2.593062 2.236726 3.702457 42 H 8.854182 4.505729 2.586261 5.975913 6.082695 43 H 7.323832 2.552231 4.506329 5.753582 5.442530 44 H 4.157678 2.306813 6.090336 3.354828 2.077637 45 H 3.481688 3.826008 6.745289 2.735489 2.035643 46 H 4.211183 4.651096 5.515621 2.569170 5.112909 47 H 3.482976 4.396332 6.601541 3.912435 5.936571 48 H 4.615578 3.492152 4.898605 3.310982 5.229964 6 7 8 9 10 6 N 0.000000 7 N 2.263725 0.000000 8 N 4.340833 6.320923 0.000000 9 N 8.992932 11.021988 7.623175 0.000000 10 C 1.320533 1.357553 5.615617 9.702498 0.000000 11 C 2.204909 1.317446 5.583042 11.157584 2.082320 12 C 2.418131 3.593576 3.333743 9.963936 3.456349 13 C 3.285417 4.348535 2.954313 9.976294 4.247322 14 C 4.581804 5.849148 2.474957 10.037642 5.682192 15 C 5.693291 6.839996 3.174292 10.358779 6.702370 16 C 4.650533 6.370732 1.302453 8.884089 5.912345 17 C 5.929126 7.971810 2.304208 7.761600 7.247788 18 C 5.119769 7.255994 1.376544 6.859504 6.414590 19 C 8.058736 10.155570 6.478422 1.161682 8.858809 20 C 5.473805 7.709311 2.457007 5.391651 6.673553 21 C 6.385362 8.648291 3.727536 4.830116 7.546649 22 C 7.093619 9.338916 4.870048 3.507938 8.134613 23 C 7.006244 9.182624 5.080953 2.591384 7.935126 24 C 6.179141 8.296941 4.239222 3.512038 7.100792 25 C 5.358973 7.519129 2.858673 4.834259 6.427203 26 C 4.036725 4.305405 4.417412 11.320565 4.632500 27 C 4.396666 4.328410 5.191057 11.506912 4.712183 28 C 5.485617 4.904609 6.542946 12.825797 5.567936 29 C 6.184266 5.422176 7.205715 13.902122 6.274445 30 C 5.934408 5.399357 6.674539 13.757575 6.214048 31 C 4.929995 4.866008 5.341742 12.530763 5.446367 32 H 2.098704 2.148563 6.223887 9.356719 1.081327 33 H 3.232982 2.146806 6.088700 12.118682 3.143458 34 H 3.107029 4.826335 1.961886 8.135937 4.195086 35 H 5.080117 6.129921 3.319093 10.934083 6.133270 36 H 6.794939 8.868402 3.346601 7.716531 8.101888 37 H 6.768483 9.004631 4.069515 5.634577 7.966773 38 H 7.929087 10.162377 5.831179 3.484708 8.942271 39 H 6.435187 8.412755 4.879546 3.492883 7.219098 40 H 4.950145 6.985333 2.505145 5.651428 5.986677 41 H 4.163923 4.335593 4.943166 10.708572 4.467978 42 H 7.129765 6.142209 8.281593 14.906425 7.097217 43 H 6.733454 6.106863 7.428053 14.660682 7.001040 44 H 3.250860 3.984210 4.059801 10.900570 4.122407 45 H 2.487622 4.185887 2.715969 9.138068 3.728499 46 H 5.559453 6.814859 2.986451 9.628354 6.538446 47 H 6.593677 7.846302 3.479812 10.549948 7.670617 48 H 6.047881 6.848131 4.177224 11.315096 6.911643 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551607 0.000000 14 C 4.762071 2.547601 1.562547 0.000000 15 C 5.821622 3.911774 2.549814 1.531566 0.000000 16 C 5.411928 2.954087 2.511778 1.501185 2.480215 17 C 7.171115 4.752284 4.800084 3.910665 4.681041 18 C 6.593280 4.336886 4.250188 3.666160 4.352833 19 C 10.202445 8.887998 8.893274 8.907459 9.259124 20 C 7.271189 5.300847 5.255667 4.925326 5.481160 21 C 8.272410 6.345688 6.502093 6.139245 6.773140 22 C 9.127240 7.416917 7.563761 7.334325 7.885326 23 C 9.096126 7.600621 7.594264 7.530728 7.930877 24 C 8.191255 6.751320 6.558672 6.582091 6.865088 25 C 7.233642 5.558280 5.305823 5.221472 5.556915 26 C 3.230216 2.504427 1.521253 2.531927 2.999767 27 C 3.569466 3.558474 2.528503 3.625197 3.677367 28 C 4.230591 4.694266 3.802975 4.775324 4.685262 29 C 4.586252 5.051962 4.343668 5.125008 5.128690 30 C 4.321090 4.372166 3.842954 4.418889 4.665581 31 C 3.655549 3.097702 2.557471 3.116086 3.629423 32 H 3.125897 4.441741 5.175539 6.581388 7.545617 33 H 1.081481 2.862225 3.513070 4.834730 5.836037 34 H 4.224067 2.612097 1.920580 2.522100 3.114200 35 H 4.919242 2.756626 2.168307 1.093924 2.157354 36 H 8.097639 5.711199 5.859908 4.948260 5.682596 37 H 8.543074 6.506513 6.797352 6.307434 7.053583 38 H 9.975749 8.282431 8.528667 8.268742 8.867428 39 H 8.416801 7.205220 6.898124 7.057214 7.205428 40 H 6.666441 5.065244 4.581768 4.589919 4.777865 41 H 3.818491 3.793166 2.718174 3.868246 3.826085 42 H 5.414443 6.097530 5.427267 6.178237 6.098901 43 H 5.003364 5.053281 4.690702 5.090463 5.379709 44 H 2.758383 1.091994 2.186487 2.829840 4.238537 45 H 3.312797 1.091705 2.178384 2.733808 4.167880 46 H 5.954808 4.192833 2.758003 2.160459 1.092079 47 H 6.793778 4.714333 3.506123 2.173492 1.093149 48 H 5.798563 4.234355 2.812123 2.169767 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227075 1.371078 0.000000 19 C 7.731682 6.613858 5.697842 0.000000 20 C 3.591278 2.536253 1.467998 4.229980 0.000000 21 C 4.719368 3.032380 2.501769 3.717434 1.401132 22 C 5.973026 4.409450 3.771994 2.451846 2.422371 23 C 6.318638 5.209004 4.268156 1.429705 2.800280 24 C 5.530927 4.941869 3.759078 2.453567 2.421996 25 C 4.147830 3.761085 2.481847 3.719786 1.400702 26 C 3.852804 6.226938 5.739603 10.265821 6.742932 27 C 4.873272 7.233907 6.554339 10.517421 7.367872 28 C 6.129257 8.526869 7.908927 11.856966 8.750589 29 C 6.570036 8.971594 8.541893 12.893566 9.534160 30 C 5.856063 8.187046 7.939940 12.698166 9.067046 31 C 4.508429 6.820146 6.580736 11.450567 7.731520 32 H 6.688301 7.830243 6.908220 8.608849 6.949011 33 H 5.700586 7.607813 7.159482 11.135120 7.986453 34 H 2.483562 4.219910 3.197886 7.076785 3.786485 35 H 2.118834 4.259072 4.327732 9.790413 5.694043 36 H 3.491324 1.080409 2.211997 6.608882 2.937768 37 H 4.828001 2.745120 2.728093 4.583859 2.160443 38 H 6.864545 5.076597 4.648543 2.669475 3.407053 39 H 6.172358 5.881511 4.629482 2.673091 3.406299 40 H 3.761152 4.026069 2.677777 4.596292 2.148634 41 H 4.897259 7.141862 6.286059 9.762323 6.913273 42 H 7.636821 10.040819 9.621062 13.913786 10.607303 43 H 6.494992 8.736979 8.632584 13.583205 9.834328 44 H 3.382171 5.117738 4.973240 9.809674 6.076284 45 H 2.537406 3.880461 3.478102 8.047267 4.407948 46 H 2.759009 4.802977 4.191038 8.565775 5.084262 47 H 2.698341 4.505137 4.412774 9.442009 5.596148 48 H 3.433126 5.713426 5.405765 10.231651 6.524778 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410873 1.401178 0.000000 24 C 2.785716 2.423095 1.400173 0.000000 25 C 2.412429 2.786960 2.411585 1.385469 0.000000 26 C 8.012722 9.050749 9.005997 7.897616 6.689750 27 C 8.695316 9.600003 9.356575 8.136334 7.054858 28 C 10.079129 10.984864 10.719844 9.480393 8.422824 29 C 10.824756 11.830478 11.693676 10.510469 9.371391 30 C 10.292385 11.397866 11.423638 10.334613 9.106824 31 C 8.933858 10.062917 10.147733 9.108469 7.848702 32 H 7.726428 8.140306 7.832070 7.054895 6.581878 33 H 9.019422 9.958285 9.980083 9.053985 8.016361 34 H 5.113399 5.994167 5.829308 4.705746 3.525343 35 H 6.797115 8.064174 8.390524 7.529005 6.155293 36 H 2.933242 4.254308 5.276145 5.284558 4.287168 37 H 1.085477 2.134133 3.389796 3.870896 3.400426 38 H 2.148720 1.084825 2.155047 3.404409 3.871734 39 H 3.870543 3.404778 2.154414 1.084847 2.148790 40 H 3.393085 3.871262 3.396386 2.145406 1.084335 41 H 8.258753 9.048368 8.672587 7.399866 6.420325 42 H 11.903757 12.898481 12.733788 11.531176 10.414043 43 H 11.011647 12.169592 12.280052 11.238479 9.978099 44 H 7.040378 8.189015 8.494702 7.714436 6.485982 45 H 5.352336 6.446541 6.739256 6.014984 4.827869 46 H 6.441378 7.424687 7.300610 6.139969 4.912101 47 H 6.796891 7.949386 8.099357 7.128291 5.818179 48 H 7.831986 8.930550 8.926312 7.808900 6.529405 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407478 1.386403 0.000000 29 C 2.822840 2.428169 1.386444 0.000000 30 C 2.442105 2.787225 2.384884 1.390763 0.000000 31 C 1.395184 2.381246 2.725464 2.394183 1.384443 32 H 5.611315 5.560338 6.390980 7.185983 7.225941 33 H 3.025370 3.438746 3.827206 3.878881 3.505833 34 H 3.193730 3.607732 4.993615 5.873779 5.631553 35 H 2.748967 4.031455 4.988178 5.038061 4.081650 36 H 7.280681 8.309372 9.596996 10.010500 9.180873 37 H 8.315092 9.137661 10.506189 11.136556 10.479970 38 H 10.029825 10.623408 12.009046 12.824438 12.346152 39 H 8.121492 8.175529 9.467731 10.592135 10.558145 40 H 5.868229 6.118946 7.467076 8.466023 8.292894 41 H 2.144730 1.082704 2.149709 3.405265 3.869826 42 H 3.906594 3.402539 2.144763 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166648 1.084405 44 H 2.715349 3.948761 4.877120 4.928623 4.004476 45 H 3.453049 4.474061 5.692984 6.109542 5.407959 46 H 3.322173 3.670021 4.771153 5.480125 5.254072 47 H 4.008774 4.737812 5.665797 5.992559 5.434398 48 H 2.662409 3.192112 3.949829 4.272452 3.887351 31 32 33 34 35 31 C 0.000000 32 H 6.490829 0.000000 33 H 3.052357 4.158299 0.000000 34 H 4.430687 4.822323 4.807991 0.000000 35 H 2.807470 7.106741 4.793414 3.518947 0.000000 36 H 7.816864 8.631853 8.544018 5.258370 5.204851 37 H 9.100366 8.215624 9.228052 5.649431 6.812242 38 H 10.996905 8.904265 10.812829 7.019866 8.936666 39 H 9.407695 7.080241 9.300495 4.984311 8.066234 40 H 7.091581 6.214448 7.405088 2.730976 5.606465 41 H 3.368341 5.172973 3.972943 3.164657 4.516598 42 H 3.389503 7.965716 4.643310 6.927133 6.047160 43 H 2.133471 8.032306 4.069670 6.551265 4.550155 44 H 2.775168 5.156271 2.734553 3.611920 2.594797 45 H 4.087953 4.572709 3.812825 2.518257 3.038752 46 H 4.258829 7.272955 6.122130 2.676370 3.059562 47 H 4.440089 8.507142 6.783139 3.933795 2.523675 48 H 3.086957 7.800755 5.644986 3.769918 2.476783 36 37 38 39 40 36 H 0.000000 37 H 2.313549 0.000000 38 H 4.718768 2.461837 0.000000 39 H 6.299403 4.955667 4.297977 0.000000 40 H 4.754650 4.294948 4.956049 2.478367 0.000000 41 H 8.218215 8.812694 10.093581 7.335745 5.439245 42 H 11.075758 12.220497 13.896949 11.572196 9.489546 43 H 9.680664 11.114448 13.085697 11.515652 9.207322 44 H 6.009990 7.058969 9.000090 8.225591 6.039079 45 H 4.787088 5.463047 7.270807 6.585290 4.511606 46 H 5.816158 6.879761 8.452607 6.365126 4.026760 47 H 5.399003 6.986909 8.883081 7.544127 5.152373 48 H 6.713285 8.115246 9.923471 8.071759 5.684376 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529259 0.000000 44 H 4.433286 5.925574 4.483940 0.000000 45 H 4.548320 7.165871 6.054856 1.776249 0.000000 46 H 3.505774 6.442994 6.090399 4.754894 4.373854 47 H 4.904115 6.914514 6.016803 4.936856 4.823134 48 H 3.546416 5.176250 4.590422 4.427825 4.729064 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773248 1.774420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340495 0.0735379 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5059236826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4685085128 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000246 -0.000152 0.000166 Rot= 1.000000 0.000005 0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000000626 -0.000003216 2 9 -0.000000554 -0.000000020 -0.000000691 3 9 0.000001162 0.000000949 0.000000223 4 8 0.000000288 -0.000000648 0.000000679 5 7 -0.000000012 0.000002640 0.000003695 6 7 -0.000003277 -0.000002573 -0.000001969 7 7 -0.000001021 0.000002917 -0.000000098 8 7 0.000001090 -0.000003699 0.000003158 9 7 -0.000001280 0.000000846 -0.000001409 10 6 -0.000000943 0.000000145 0.000001108 11 6 0.000000663 -0.000001198 -0.000002004 12 6 0.000001379 -0.000001613 0.000001085 13 6 -0.000000075 0.000000640 0.000000882 14 6 -0.000000353 0.000000679 -0.000002202 15 6 0.000001956 0.000000814 0.000000288 16 6 -0.000002717 0.000000343 0.000002971 17 6 -0.000000136 -0.000001391 0.000002542 18 6 0.000002738 0.000001491 -0.000005232 19 6 0.000002404 -0.000001274 0.000004126 20 6 -0.000001521 0.000000109 -0.000000966 21 6 -0.000001193 0.000001112 -0.000000915 22 6 -0.000000368 -0.000000757 -0.000000352 23 6 -0.000000785 0.000000270 -0.000001300 24 6 0.000000109 0.000000707 0.000000014 25 6 -0.000000971 -0.000000814 -0.000001177 26 6 0.000001515 -0.000000415 0.000001709 27 6 0.000000351 0.000000594 0.000000794 28 6 0.000000774 -0.000000468 0.000001326 29 6 0.000000529 0.000000995 -0.000000343 30 6 -0.000000262 0.000000393 0.000000154 31 6 -0.000000203 0.000000663 0.000000925 32 1 -0.000000612 0.000000752 0.000000999 33 1 -0.000000694 0.000000474 0.000000257 34 1 0.000001326 0.000001616 -0.000000595 35 1 -0.000000780 -0.000002138 -0.000000149 36 1 -0.000000156 -0.000001230 -0.000000745 37 1 -0.000000621 -0.000000610 -0.000000702 38 1 -0.000000676 -0.000000310 0.000000490 39 1 0.000000669 0.000000224 0.000000035 40 1 0.000000037 0.000000694 0.000000244 41 1 0.000000459 0.000000449 0.000000330 42 1 0.000000421 0.000000322 0.000000028 43 1 0.000000292 -0.000000372 -0.000000220 44 1 -0.000000607 0.000000050 -0.000000657 45 1 -0.000000906 -0.000000369 -0.000001247 46 1 0.000000748 0.000000012 -0.000000490 47 1 -0.000000070 -0.000000523 -0.000000269 48 1 0.000001146 0.000000148 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005232 RMS 0.000001340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005154 RMS 0.000000860 Search for a local minimum. Step number 49 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -7.41D-09 DEPred=-8.81D-09 R= 8.41D-01 Trust test= 8.41D-01 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00002 0.00027 0.00131 0.00267 0.00332 Eigenvalues --- 0.00736 0.00951 0.00973 0.01439 0.01480 Eigenvalues --- 0.01568 0.01819 0.01904 0.02002 0.02056 Eigenvalues --- 0.02078 0.02125 0.02142 0.02155 0.02178 Eigenvalues --- 0.02197 0.02205 0.02211 0.02227 0.02235 Eigenvalues --- 0.02248 0.02254 0.02275 0.02295 0.02330 Eigenvalues --- 0.02421 0.02518 0.02754 0.03455 0.04482 Eigenvalues --- 0.04840 0.04944 0.05147 0.05333 0.05458 Eigenvalues --- 0.05636 0.05655 0.05819 0.06213 0.06686 Eigenvalues --- 0.07870 0.08048 0.08640 0.09846 0.12332 Eigenvalues --- 0.13331 0.14796 0.15268 0.15518 0.15658 Eigenvalues --- 0.15935 0.15944 0.15986 0.15991 0.16006 Eigenvalues --- 0.16009 0.16025 0.16207 0.16739 0.17975 Eigenvalues --- 0.18139 0.18903 0.19673 0.20644 0.21938 Eigenvalues --- 0.21992 0.22378 0.22958 0.23034 0.23443 Eigenvalues --- 0.23604 0.23797 0.24062 0.24425 0.24633 Eigenvalues --- 0.24843 0.25011 0.25569 0.25622 0.25850 Eigenvalues --- 0.26333 0.27132 0.28370 0.29492 0.30698 Eigenvalues --- 0.31206 0.33360 0.33672 0.33894 0.34481 Eigenvalues --- 0.34541 0.34601 0.34863 0.35041 0.35216 Eigenvalues --- 0.35404 0.35451 0.35476 0.35519 0.35696 Eigenvalues --- 0.35911 0.36037 0.36257 0.36966 0.37076 Eigenvalues --- 0.38432 0.40137 0.40284 0.41083 0.42956 Eigenvalues --- 0.43522 0.44318 0.45241 0.45665 0.45989 Eigenvalues --- 0.46495 0.46753 0.47301 0.47851 0.48127 Eigenvalues --- 0.48336 0.49446 0.50745 0.50837 0.52283 Eigenvalues --- 0.53390 0.54028 0.55354 0.57552 0.59121 Eigenvalues --- 0.61761 0.65410 1.26379 Eigenvalue 1 is 1.60D-05 Eigenvector: D73 D74 D75 D76 D65 1 -0.40553 -0.40453 -0.37989 -0.37889 0.18844 D67 D63 D66 D68 D64 1 0.18831 0.18653 0.16860 0.16848 0.16670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.28458035D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04735 0.02958 0.56460 0.35847 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021896 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 -0.00000 -0.00001 -0.00000 -0.00001 3.28328 R2 3.24200 0.00000 0.00001 -0.00000 0.00001 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.84000 -0.00000 -0.00001 0.00000 -0.00001 1.83999 R7 2.54706 -0.00000 -0.00001 0.00000 -0.00001 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56540 0.00000 0.00001 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00001 -0.00000 0.00001 2.46128 R14 2.60129 -0.00001 -0.00002 0.00000 -0.00002 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93211 -0.00000 -0.00001 0.00000 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87475 -0.00000 -0.00001 0.00000 -0.00001 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00001 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00001 0.00000 -0.00001 2.77411 R32 2.70175 0.00000 0.00001 -0.00000 0.00001 2.70176 R33 2.64776 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64594 0.00000 0.00000 -0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001347 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-1.184350D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932651 6.655189 2 9 0 -2.048453 10.786329 2.831786 3 9 0 2.369580 9.510055 -0.033308 4 8 0 1.063258 8.401862 4.432470 5 7 0 1.116166 11.122829 5.115050 6 7 0 2.082071 10.826782 6.007276 7 7 0 2.796607 12.409251 4.554798 8 7 0 -0.504010 7.371633 6.474175 9 7 0 3.790340 4.335413 11.992563 10 6 0 3.063921 11.625408 5.630478 11 6 0 1.562604 12.059143 4.254260 12 6 0 -0.124541 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366548 8.305740 4.350768 15 6 0 -1.345554 7.084258 3.427065 16 6 0 -1.491310 7.859259 5.778580 17 6 0 -2.204457 7.262018 8.025257 18 6 0 -0.879872 7.033827 7.754591 19 6 0 3.001858 4.798008 11.275761 20 6 0 0.115775 6.469316 8.673840 21 6 0 -0.119578 6.404939 10.053562 22 6 0 0.820868 5.856398 10.908799 23 6 0 2.028331 5.364755 10.395357 24 6 0 2.278120 5.434472 9.019409 25 6 0 1.329005 5.981858 8.171425 26 6 0 0.036604 9.654007 2.730894 27 6 0 1.163759 9.344263 1.971466 28 6 0 1.277953 9.821951 0.674977 29 6 0 0.301309 10.612544 0.089008 30 6 0 -0.827807 10.929824 0.836439 31 6 0 -0.939403 10.449648 2.130139 32 1 0 4.007957 11.647154 6.157349 33 1 0 0.960235 12.445483 3.443399 34 1 0 0.944307 8.018626 5.319621 35 1 0 -2.230679 8.930546 4.106715 36 1 0 -2.751819 7.052553 8.932892 37 1 0 -1.038907 6.806095 10.468494 38 1 0 0.634289 5.812702 11.976567 39 1 0 3.215055 5.056932 8.623793 40 1 0 1.516994 6.032282 7.104701 41 1 0 1.949467 8.739792 2.406810 42 1 0 0.429793 10.968729 -0.926754 43 1 0 -1.624429 11.544377 0.431902 44 1 0 -0.941865 11.060917 4.837146 45 1 0 -0.279909 10.058416 6.145530 46 1 0 -0.449799 6.490516 3.621302 47 1 0 -2.227594 6.459943 3.592032 48 1 0 -1.333203 7.398127 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646099 4.234456 4.783068 0.000000 5 N 5.422777 3.916802 5.538743 2.805775 0.000000 6 N 5.875164 5.210240 6.189110 3.065654 1.347844 7 N 7.611287 5.392332 5.444116 4.367909 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306235 9 N 9.348538 12.634304 13.168790 9.007108 10.025987 10 C 7.164601 5.888387 6.085663 3.978583 2.076536 11 C 6.596581 4.084509 5.052950 3.695512 1.347943 12 C 4.077577 3.013878 5.791305 2.418210 1.439193 13 C 4.024880 2.879981 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720674 3.814938 5.626802 2.923918 5.021893 16 C 1.737434 4.190673 7.170052 2.938069 4.229668 17 C 1.715597 6.278315 9.534986 4.988520 5.865296 18 C 2.543125 6.299274 8.794430 4.084576 5.260350 19 C 8.189819 11.518087 12.267770 7.973491 9.028486 20 C 3.982412 7.579583 9.494217 4.756226 5.943143 21 C 4.703171 8.664362 10.843550 6.081404 6.940781 22 C 6.076482 9.888142 11.639477 6.962829 7.835179 23 C 6.764798 10.159785 11.227511 6.761021 7.865691 24 C 6.291202 9.254635 9.928263 5.596544 6.996539 25 C 4.975424 7.937374 8.991585 4.461707 5.984673 26 C 5.246049 2.374825 3.619987 2.348882 3.001181 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022623 4.629547 29 C 7.818350 3.615856 2.346953 4.932884 5.117175 30 C 6.893056 2.343497 3.604925 4.785202 4.703487 31 C 5.569078 1.354863 4.063583 3.674889 3.686222 32 H 7.937951 6.962793 6.750977 4.709392 3.118294 33 H 6.803116 3.489852 4.763453 4.164102 2.137322 34 H 4.155321 4.775574 5.736689 0.973682 3.115679 35 H 2.840152 2.258888 6.215947 3.351961 4.126040 36 H 2.453373 7.187441 10.614179 6.052211 6.790020 37 H 4.428949 8.670683 11.367366 6.587803 7.206794 38 H 6.778182 10.749934 12.685375 7.987563 8.689652 39 H 7.116376 9.699374 9.771926 5.778060 7.315171 40 H 4.911495 7.319233 7.985798 3.600223 5.480241 41 H 6.564641 4.511351 2.593063 2.236707 3.702407 42 H 8.854141 4.505729 2.586262 5.975898 6.082618 43 H 7.323765 2.552230 4.506329 5.753574 5.442466 44 H 4.157465 2.306817 6.090334 3.354826 2.077632 45 H 3.481525 3.826029 6.745259 2.735479 2.035654 46 H 4.211268 4.651133 5.515676 2.569159 5.112910 47 H 3.483165 4.396325 6.601536 3.912428 5.936566 48 H 4.615688 3.492191 4.898574 3.310918 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321050 0.000000 9 N 8.993315 11.022464 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702980 0.000000 11 C 2.204909 1.317445 5.583159 11.157963 2.082320 12 C 2.418122 3.593573 3.333820 9.964114 3.456342 13 C 3.285338 4.348503 2.954341 9.976362 4.247250 14 C 4.581773 5.849127 2.474951 10.037630 5.682157 15 C 5.693206 6.839944 3.174218 10.358634 6.702279 16 C 4.650543 6.370738 1.302456 8.884081 5.912355 17 C 5.929091 7.971746 2.304212 7.761580 7.247754 18 C 5.119837 7.256056 1.376536 6.859499 6.414668 19 C 8.059098 10.156008 6.478417 1.161681 8.859258 20 C 5.473975 7.709488 2.456998 5.391650 6.673747 21 C 6.385325 8.648254 3.727506 4.830126 7.546630 22 C 7.093679 9.338992 4.870024 3.507949 8.134706 23 C 7.006560 9.182990 5.080943 2.591387 7.935508 24 C 6.179676 8.297537 4.239229 3.512034 7.101410 25 C 5.359472 7.519656 2.858685 4.834257 6.427752 26 C 4.036585 4.305300 4.417426 11.320623 4.632349 27 C 4.396467 4.328273 5.191060 11.506949 4.711964 28 C 5.485409 4.904431 6.542946 12.825831 5.567686 29 C 6.184086 5.421988 7.205720 13.902170 6.274218 30 C 5.934270 5.399192 6.674551 13.757639 6.213871 31 C 4.929882 4.865880 5.341759 12.530832 5.446227 32 H 2.098706 2.148565 6.224010 9.357277 1.081327 33 H 3.232982 2.146807 6.088807 12.119032 3.143459 34 H 3.106947 4.826340 1.961942 8.135977 4.195029 35 H 5.080124 6.129907 3.319105 10.934099 6.133263 36 H 6.794890 8.868312 3.346602 7.716494 8.101838 37 H 6.768226 9.004350 4.069463 5.634596 7.966515 38 H 7.929029 10.162319 5.831150 3.484723 8.942231 39 H 6.435914 8.413585 4.879565 3.492871 7.219948 40 H 4.950847 6.986068 2.505172 5.651430 5.987434 41 H 4.163709 4.335485 4.943164 10.708596 4.467754 42 H 7.129582 6.142013 8.281596 14.906472 7.096982 43 H 6.733341 6.106704 7.428068 14.660756 7.000885 44 H 3.250879 3.984205 4.059852 10.900741 4.122420 45 H 2.487659 4.185905 2.716070 9.138243 3.728530 46 H 5.559357 6.814836 2.986334 9.628149 6.538359 47 H 6.593626 7.846259 3.479750 10.549790 7.670555 48 H 6.047744 6.848023 4.177153 11.314935 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954074 2.511769 1.501186 2.480221 17 C 7.171023 4.752179 4.800036 3.910668 4.681099 18 C 6.593315 4.336875 4.250170 3.666146 4.352801 19 C 10.202794 8.888163 8.893339 8.907451 9.258993 20 C 7.271325 5.300901 5.255676 4.925311 5.481084 21 C 8.272343 6.345583 6.502007 6.139205 6.773105 22 C 9.127273 7.416880 7.563712 7.334292 7.885263 23 C 9.096417 7.600757 7.594313 7.530714 7.930755 24 C 8.191757 6.751605 6.558813 6.582096 6.864919 25 C 7.234096 5.558559 5.305965 5.221480 5.556753 26 C 3.230170 2.504412 1.521249 2.531927 2.999772 27 C 3.569425 3.558453 2.528498 3.625197 3.677369 28 C 4.230523 4.694245 3.802969 4.775324 4.685269 29 C 4.586158 5.051946 4.343663 5.125006 5.128702 30 C 4.320987 4.372156 3.842951 4.418888 4.665596 31 C 3.655462 3.097692 2.557469 3.116085 3.629439 32 H 3.125897 4.441733 5.175450 6.581343 7.545499 33 H 1.081481 2.862225 3.513116 4.834740 5.836067 34 H 4.224105 2.612097 1.920590 2.522133 3.114205 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097518 5.711076 5.859854 4.948264 5.682668 37 H 8.542779 6.506240 6.797170 6.307365 7.053589 38 H 9.975661 8.282312 8.528571 8.268700 8.867390 39 H 8.417504 7.205627 6.898342 7.057236 7.205220 40 H 6.667095 5.065675 4.582019 4.589942 4.777640 41 H 3.818485 3.793144 2.718168 3.868246 3.826079 42 H 5.414348 6.097516 5.427263 6.178234 6.098910 43 H 5.003257 5.053277 4.690700 5.090460 5.379725 44 H 2.758364 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091705 2.178380 2.733831 4.167886 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032380 2.501762 3.717440 1.401131 22 C 5.973003 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800276 24 C 5.530928 4.941838 3.759071 2.453570 2.421994 25 C 4.147833 3.761055 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739583 10.265876 6.742933 27 C 4.873268 7.233879 6.554317 10.517459 7.367863 28 C 6.129253 8.526843 7.908905 11.857001 8.750579 29 C 6.570030 8.971563 8.541871 12.893612 9.534155 30 C 5.856054 8.187007 7.939920 12.698226 9.067047 31 C 4.508419 6.820100 6.580717 11.450632 7.731525 32 H 6.688314 7.830235 6.908317 8.609366 6.949231 33 H 5.700579 7.607694 7.159497 11.135439 7.986564 34 H 2.483600 4.219910 3.197896 7.076829 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608843 2.937749 37 H 4.827951 2.745137 2.728080 4.583871 2.160438 38 H 6.864518 5.076598 4.648539 2.669479 3.407052 39 H 6.172370 5.881477 4.629477 2.673093 3.406299 40 H 3.761162 4.026025 2.677764 4.596302 2.148630 41 H 4.897256 7.141838 6.286035 9.762350 6.913259 42 H 7.636815 10.040791 9.621040 13.913830 10.607296 43 H 6.494981 8.736937 8.632566 13.583273 9.834333 44 H 3.382130 5.117599 4.973206 9.809829 6.076317 45 H 2.537408 3.880348 3.478099 8.047432 4.408011 46 H 2.758995 4.803006 4.190970 8.565586 5.084139 47 H 2.698368 4.505257 4.412776 9.441868 5.596091 48 H 3.433132 5.713483 5.405731 10.231508 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012634 9.050693 9.006035 7.897740 6.689870 27 C 8.695220 9.599932 9.356597 8.136446 7.054967 28 C 10.079033 10.984792 10.719862 9.480498 8.422924 29 C 10.824667 11.830417 11.693705 10.510579 9.371493 30 C 10.292304 11.397817 11.423678 10.334731 9.106933 31 C 8.933779 10.062871 10.147779 9.108594 7.848819 32 H 7.726437 8.140435 7.832507 7.055575 6.582466 33 H 9.019336 9.958297 9.980344 9.054446 8.016775 34 H 5.113319 5.994113 5.829343 4.705884 3.525508 35 H 6.797090 8.064160 8.390533 7.529035 6.155321 36 H 2.933257 4.254302 5.276106 5.284502 4.287114 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258650 9.048288 8.672599 7.399974 6.420433 42 H 11.903668 12.898418 12.733815 11.531282 10.414140 43 H 11.011573 12.169551 12.280099 11.238599 9.978207 44 H 7.040261 8.188969 8.494824 7.714694 6.486224 45 H 5.352225 6.446503 6.739396 6.015277 4.828166 46 H 6.441300 7.424575 7.300431 6.139734 4.911873 47 H 6.796920 7.949369 8.099232 7.128076 5.817972 48 H 7.831938 8.930474 8.926180 7.808727 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560070 6.390672 7.185709 7.225735 33 H 3.025408 3.438833 3.827274 3.878891 3.505789 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314913 9.137478 10.506007 11.136380 10.479799 38 H 10.029722 10.623290 12.008926 12.824329 12.346056 39 H 8.121695 8.175725 9.467917 10.592323 10.558337 40 H 5.868445 6.119158 7.467267 8.466206 8.293077 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670068 4.771207 5.480181 5.254123 47 H 4.008766 4.737807 5.665789 5.992548 5.434385 48 H 2.662392 3.192077 3.949805 4.272450 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822235 4.808069 0.000000 35 H 2.807475 7.106731 4.793402 3.518987 0.000000 36 H 7.816813 8.631835 8.543863 5.258362 5.204848 37 H 9.100194 8.215391 9.227742 5.649270 6.812183 38 H 10.996814 8.904255 10.812723 7.019768 8.936642 39 H 9.407894 7.081177 9.301150 4.984525 8.066282 40 H 7.091775 6.215236 7.405692 2.731309 5.606506 41 H 3.368342 5.172685 3.973065 3.164632 4.516601 42 H 3.389504 7.965427 4.643319 6.927122 6.047156 43 H 2.133472 8.032128 4.069594 6.551268 4.550154 44 H 2.775166 5.156291 2.734509 3.611919 2.594812 45 H 4.087953 4.572747 3.812815 2.518248 3.038809 46 H 4.258874 7.272829 6.122212 2.676367 3.059560 47 H 4.440080 8.507062 6.783144 3.933829 2.523646 48 H 3.086974 7.800564 5.644996 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313630 0.000000 38 H 4.718783 2.461848 0.000000 39 H 6.299336 4.955672 4.297980 0.000000 40 H 4.754577 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812508 10.093453 7.335942 5.439469 42 H 11.075726 12.220321 13.896838 11.572380 9.489719 43 H 9.680616 11.114285 13.085610 11.515843 9.207496 44 H 6.009830 7.058682 8.999964 8.225966 6.039451 45 H 4.786956 5.462754 7.270683 6.585697 4.512054 46 H 5.816200 6.879729 8.452522 6.364844 4.026453 47 H 5.399146 6.987025 8.883114 7.543838 5.152056 48 H 6.713361 8.115235 9.923416 8.071547 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505811 6.443049 6.090447 4.754890 4.373843 47 H 4.904111 6.914498 6.016785 4.936838 4.823156 48 H 3.546363 5.176246 4.590447 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086047399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711893543 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000010 0.000085 -0.000107 Rot= 1.000000 -0.000003 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000831 -0.000000677 2 9 -0.000000055 -0.000000333 -0.000000242 3 9 0.000000714 0.000000865 0.000000464 4 8 0.000000177 0.000000174 0.000000257 5 7 -0.000000171 0.000000218 0.000000323 6 7 -0.000000699 0.000000400 0.000000682 7 7 -0.000000785 0.000000731 0.000000603 8 7 0.000000063 -0.000000145 -0.000000110 9 7 -0.000000215 0.000000330 0.000000313 10 6 -0.000000863 0.000000349 0.000000699 11 6 -0.000000748 0.000000438 0.000000363 12 6 -0.000000370 -0.000000149 0.000000096 13 6 0.000000099 0.000000012 0.000000029 14 6 0.000000278 -0.000000272 -0.000000310 15 6 0.000000666 -0.000000260 -0.000000409 16 6 0.000000130 -0.000000493 -0.000000331 17 6 -0.000000038 -0.000000747 -0.000000552 18 6 -0.000000064 -0.000000525 -0.000000402 19 6 -0.000000137 0.000000120 0.000000262 20 6 -0.000000157 -0.000000252 -0.000000243 21 6 -0.000000342 -0.000000435 -0.000000250 22 6 -0.000000413 -0.000000270 -0.000000095 23 6 -0.000000187 0.000000043 0.000000039 24 6 0.000000057 0.000000200 0.000000080 25 6 0.000000070 0.000000050 -0.000000017 26 6 0.000000239 0.000000087 0.000000078 27 6 0.000000494 0.000000407 0.000000169 28 6 0.000000574 0.000000559 0.000000222 29 6 0.000000489 0.000000372 0.000000159 30 6 0.000000304 0.000000076 -0.000000085 31 6 0.000000119 -0.000000019 -0.000000108 32 1 -0.000000765 0.000000778 0.000000904 33 1 -0.000000475 0.000000284 0.000000413 34 1 0.000000116 0.000000233 -0.000000057 35 1 0.000000140 -0.000000475 -0.000000434 36 1 -0.000000301 -0.000000949 -0.000000635 37 1 -0.000000505 -0.000000673 -0.000000370 38 1 -0.000000546 -0.000000403 -0.000000135 39 1 0.000000228 0.000000414 0.000000260 40 1 0.000000264 0.000000137 0.000000063 41 1 0.000000464 0.000000600 0.000000295 42 1 0.000000580 0.000000479 0.000000208 43 1 0.000000216 -0.000000074 -0.000000122 44 1 -0.000000462 -0.000000238 -0.000000052 45 1 -0.000000440 -0.000000170 -0.000000077 46 1 0.000000796 -0.000000042 -0.000000286 47 1 0.000000782 -0.000000447 -0.000000600 48 1 0.000000800 -0.000000151 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000949 RMS 0.000000412 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 0.000000037 Search for a local minimum. Step number 50 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 26 30 31 35 36 38 39 40 41 44 45 46 47 48 49 50 DE= -1.12D-09 DEPred=-1.18D-09 R= 9.46D-01 Trust test= 9.46D-01 RLast= 6.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00067 0.00143 0.00350 0.00364 Eigenvalues --- 0.00672 0.00863 0.00962 0.01070 0.01434 Eigenvalues --- 0.01588 0.01763 0.01829 0.01906 0.02010 Eigenvalues --- 0.02064 0.02092 0.02139 0.02146 0.02166 Eigenvalues --- 0.02181 0.02199 0.02205 0.02211 0.02219 Eigenvalues --- 0.02240 0.02245 0.02256 0.02271 0.02295 Eigenvalues --- 0.02337 0.02504 0.02666 0.03289 0.04081 Eigenvalues --- 0.04545 0.04934 0.05227 0.05251 0.05459 Eigenvalues --- 0.05564 0.05663 0.06243 0.06403 0.06718 Eigenvalues --- 0.07399 0.08068 0.08268 0.09890 0.11634 Eigenvalues --- 0.12384 0.13226 0.14282 0.15054 0.15595 Eigenvalues --- 0.15711 0.15882 0.15961 0.15982 0.16001 Eigenvalues --- 0.16009 0.16024 0.16059 0.16182 0.16491 Eigenvalues --- 0.17795 0.18606 0.19704 0.20555 0.20720 Eigenvalues --- 0.21604 0.22136 0.22497 0.22922 0.23323 Eigenvalues --- 0.23403 0.23605 0.24023 0.24224 0.24413 Eigenvalues --- 0.24747 0.25017 0.25164 0.25502 0.25845 Eigenvalues --- 0.25965 0.26158 0.28231 0.29143 0.29578 Eigenvalues --- 0.31086 0.31757 0.33503 0.34004 0.34485 Eigenvalues --- 0.34539 0.34648 0.34967 0.35013 0.35145 Eigenvalues --- 0.35368 0.35401 0.35460 0.35494 0.35581 Eigenvalues --- 0.35598 0.36052 0.36167 0.36191 0.37030 Eigenvalues --- 0.37477 0.38083 0.39664 0.41186 0.43063 Eigenvalues --- 0.43671 0.44382 0.44758 0.45554 0.45685 Eigenvalues --- 0.46699 0.46973 0.47419 0.47857 0.48110 Eigenvalues --- 0.48224 0.49589 0.49954 0.51029 0.53227 Eigenvalues --- 0.53504 0.54250 0.57068 0.57552 0.60859 Eigenvalues --- 0.62736 0.66174 1.25939 Eigenvalue 1 is 3.91D-06 Eigenvector: D63 D65 D67 D64 D66 1 0.28087 0.27699 0.25268 0.25237 0.24850 D68 D60 D61 D62 D74 1 0.22418 0.19034 0.18883 0.18087 0.18034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.65228581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.89762 0.10238 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00001 -0.00001 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06722 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 0.00000 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0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 0.00000 -0.00000 0.00000 0.00000 3.13956 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 0.00000 0.00000 -0.00001 -0.00000 -3.10974 D102 0.01954 0.00000 -0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 -0.00000 0.00001 0.00001 3.10743 D107 -3.13269 0.00000 -0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 -0.00000 0.00000 0.00000 -0.00007 D109 -3.14120 -0.00000 0.00000 -0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14099 D114 -0.00159 -0.00000 -0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14121 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00001 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-8.365146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989622 7.932555 6.655150 2 9 0 -2.048435 10.786366 2.831832 3 9 0 2.369544 9.510050 -0.033327 4 8 0 1.063252 8.401835 4.432459 5 7 0 1.116199 11.122798 5.115047 6 7 0 2.082113 10.826734 6.007257 7 7 0 2.796657 12.409186 4.554766 8 7 0 -0.504014 7.371646 6.474176 9 7 0 3.790355 4.335521 11.992601 10 6 0 3.063972 11.625342 5.630445 11 6 0 1.562640 12.059106 4.254251 12 6 0 -0.124514 10.393487 5.118221 13 6 0 -0.076253 9.167871 4.167957 14 6 0 -1.366556 8.305749 4.350766 15 6 0 -1.345586 7.084277 3.427048 16 6 0 -1.491321 7.859244 5.778571 17 6 0 -2.204487 7.261932 8.025223 18 6 0 -0.879887 7.033800 7.754577 19 6 0 3.001866 4.798090 11.275791 20 6 0 0.115767 6.469317 8.673838 21 6 0 -0.119616 6.404901 10.053553 22 6 0 0.820835 5.856384 10.908801 23 6 0 2.028333 5.364810 10.395377 24 6 0 2.278154 5.434570 9.019436 25 6 0 1.329032 5.981927 8.171442 26 6 0 0.036603 9.654015 2.730903 27 6 0 1.163744 9.344259 1.971460 28 6 0 1.277930 9.821957 0.674973 29 6 0 0.301291 10.612569 0.089022 30 6 0 -0.827810 10.929862 0.836471 31 6 0 -0.939398 10.449678 2.130168 32 1 0 4.008016 11.647068 6.157300 33 1 0 0.960267 12.445455 3.443396 34 1 0 0.944310 8.018612 5.319617 35 1 0 -2.230682 8.930567 4.106726 36 1 0 -2.751856 7.052431 8.932845 37 1 0 -1.038973 6.806006 10.468472 38 1 0 0.634233 5.812655 11.976563 39 1 0 3.215117 5.057086 8.623836 40 1 0 1.517046 6.032387 7.104723 41 1 0 1.949446 8.739769 2.406789 42 1 0 0.429766 10.968759 -0.926738 43 1 0 -1.624428 11.544430 0.431948 44 1 0 -0.941838 11.060909 4.837184 45 1 0 -0.279864 10.058389 6.145545 46 1 0 -0.449836 6.490521 3.621269 47 1 0 -2.227632 6.459972 3.592016 48 1 0 -1.333240 7.398157 2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862904 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646112 4.234452 4.783073 0.000000 5 N 5.422853 3.916780 5.538735 2.805775 0.000000 6 N 5.875247 5.210219 6.189098 3.065649 1.347843 7 N 7.611364 5.392306 5.444081 4.367896 2.189212 8 N 2.554529 5.226109 7.428169 2.772403 4.306212 9 N 9.348536 12.634262 13.168804 9.007095 10.025916 10 C 7.164684 5.888363 6.085639 3.978574 2.076537 11 C 6.596653 4.084483 5.052930 3.695508 1.347943 12 C 4.077643 3.013868 5.791307 2.418209 1.439193 13 C 4.024904 2.879975 4.873377 1.398300 2.478036 14 C 2.843203 2.987571 5.884646 2.433078 3.831966 15 C 3.720628 3.814936 5.626789 2.923920 5.021890 16 C 1.737432 4.190667 7.170049 2.938072 4.229683 17 C 1.715597 6.278320 9.534990 4.988532 5.865353 18 C 2.543124 6.299260 8.794434 4.084578 5.260360 19 C 8.189818 11.518048 12.267785 7.973481 9.028424 20 C 3.982412 7.579559 9.494224 4.756223 5.943126 21 C 4.703170 8.664343 10.843571 6.081417 6.940795 22 C 6.076480 9.888117 11.639499 6.962837 7.835174 23 C 6.764797 10.159750 11.227524 6.761013 7.865640 24 C 6.291203 9.254595 9.928263 5.596518 6.996451 25 C 4.975425 7.937339 8.991582 4.461679 5.984597 26 C 5.246063 2.374824 3.619988 2.348884 3.001166 27 C 6.417188 3.624638 2.345338 2.637191 3.612147 28 C 7.585799 4.080052 1.338132 4.022627 4.629536 29 C 7.818351 3.615857 2.346953 4.932887 5.117161 30 C 6.893062 2.343498 3.604925 4.785202 4.703468 31 C 5.569092 1.354863 4.063583 3.674888 3.686200 32 H 7.938035 6.962769 6.750949 4.709380 3.118294 33 H 6.803180 3.489825 4.763431 4.164098 2.137324 34 H 4.155343 4.775569 5.736696 0.973682 3.115665 35 H 2.840155 2.258884 6.215941 3.351963 4.126039 36 H 2.453374 7.187450 10.614183 6.052224 6.790090 37 H 4.428946 8.670672 11.367393 6.587827 7.206845 38 H 6.778180 10.749912 12.685405 7.987579 8.689667 39 H 7.116378 9.699327 9.771917 5.778020 7.315048 40 H 4.911497 7.319192 7.985778 3.600168 5.480126 41 H 6.564645 4.511349 2.593064 2.236712 3.702403 42 H 8.854139 4.505729 2.586263 5.975901 6.082605 43 H 7.323772 2.552231 4.506329 5.753574 5.442447 44 H 4.157525 2.306809 6.090344 3.354826 2.077632 45 H 3.481616 3.826028 6.745258 2.735470 2.035654 46 H 4.211224 4.651130 5.515662 2.569160 5.112908 47 H 3.483090 4.396325 6.601524 3.912428 5.936563 48 H 4.615648 3.492193 4.898562 3.310925 5.229912 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340933 6.321026 0.000000 9 N 8.993236 11.022382 7.623167 0.000000 10 C 1.320534 1.357554 5.615722 9.702895 0.000000 11 C 2.204909 1.317446 5.583136 11.157892 2.082320 12 C 2.418117 3.593573 3.333790 9.964048 3.456340 13 C 3.285330 4.348489 2.954327 9.976339 4.247240 14 C 4.581773 5.849116 2.474954 10.037634 5.682152 15 C 5.693205 6.839926 3.174242 10.358680 6.702270 16 C 4.650562 6.370748 1.302457 8.884082 5.912371 17 C 5.929160 7.971809 2.304212 7.761579 7.247825 18 C 5.119855 7.256069 1.376535 6.859499 6.414688 19 C 8.059029 10.155938 6.478417 1.161681 8.859185 20 C 5.473962 7.709473 2.456998 5.391649 6.673736 21 C 6.385353 8.648280 3.727506 4.830126 7.546663 22 C 7.093683 9.338997 4.870025 3.507948 8.134715 23 C 7.006504 9.182935 5.080944 2.591386 7.935451 24 C 6.179570 8.297433 4.239230 3.512033 7.101298 25 C 5.359382 7.519569 2.858686 4.834256 6.427660 26 C 4.036568 4.305270 4.417416 11.320605 4.632325 27 C 4.396452 4.328239 5.191057 11.506947 4.711940 28 C 5.485393 4.904394 6.542942 12.825832 5.567660 29 C 6.184068 5.421951 7.205712 13.902162 6.274191 30 C 5.934249 5.399155 6.674538 13.757617 6.213843 31 C 4.929859 4.865845 5.341745 12.530804 5.446199 32 H 2.098706 2.148565 6.223991 9.357182 1.081327 33 H 3.232983 2.146808 6.088784 12.118966 3.143460 34 H 3.106927 4.826316 1.961942 8.135961 4.195006 35 H 5.080124 6.129899 3.319102 10.934092 6.133261 36 H 6.794975 8.868393 3.346602 7.716491 8.101927 37 H 6.768299 9.004421 4.069463 5.634597 7.966597 38 H 7.929058 10.162350 5.831151 3.484723 8.942269 39 H 6.435761 8.413431 4.879566 3.492869 7.219780 40 H 4.950707 6.985933 2.505172 5.651428 5.987288 41 H 4.163699 4.335458 4.943163 10.708602 4.467734 42 H 7.129566 6.141978 8.281588 14.906467 7.096956 43 H 6.733320 6.106670 7.428053 14.660728 7.000857 44 H 3.250875 3.984213 4.059814 10.900665 4.122422 45 H 2.487652 4.185906 2.716032 9.138160 3.728527 46 H 5.559357 6.814817 2.986368 9.628211 6.538350 47 H 6.593626 7.846242 3.479778 10.549848 7.670548 48 H 6.047741 6.848000 4.177175 11.314983 6.911477 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.324553 1.551601 0.000000 14 C 4.762057 2.547607 1.562547 0.000000 15 C 5.821594 3.911771 2.549807 1.531564 0.000000 16 C 5.411938 2.954084 2.511772 1.501186 2.480216 17 C 7.171078 4.752218 4.800050 3.910667 4.681078 18 C 6.593324 4.336871 4.250168 3.666147 4.352808 19 C 10.202732 8.888103 8.893318 8.907455 9.259036 20 C 7.271309 5.300873 5.255667 4.925314 5.481107 21 C 8.272359 6.345577 6.502010 6.139208 6.773118 22 C 9.127271 7.416859 7.563709 7.334296 7.885286 23 C 9.096367 7.600705 7.594295 7.530718 7.930795 24 C 8.191668 6.751529 6.558782 6.582101 6.864971 25 C 7.234020 5.558490 5.305936 5.221485 5.556800 26 C 3.230146 2.504409 1.521248 2.531922 2.999769 27 C 3.569404 3.558454 2.528499 3.625192 3.677362 28 C 4.230499 4.694246 3.802969 4.775316 4.685258 29 C 4.586131 5.051945 4.343662 5.124997 5.128690 30 C 4.320956 4.372152 3.842948 4.418878 4.665587 31 C 3.655431 3.097685 2.557465 3.116079 3.629436 32 H 3.125898 4.441730 5.175438 6.581338 7.545489 33 H 1.081482 2.862231 3.513107 4.834728 5.836048 34 H 4.224089 2.612083 1.920590 2.522146 3.114229 35 H 4.919228 2.756664 2.168323 1.093923 2.157347 36 H 8.097587 5.711124 5.859872 4.948264 5.682641 37 H 8.542833 6.506261 6.797185 6.307366 7.053587 38 H 9.975680 8.282304 8.528575 8.268703 8.867407 39 H 8.417377 7.205529 6.898299 7.057242 7.205285 40 H 6.666979 5.065580 4.581971 4.589947 4.777701 41 H 3.818472 3.793146 2.718169 3.868241 3.826071 42 H 5.414324 6.097516 5.427262 6.178223 6.098896 43 H 5.003228 5.053273 4.690697 5.090450 5.379715 44 H 2.758372 1.091994 2.186479 2.829822 4.238525 45 H 3.312806 1.091704 2.178379 2.733839 4.167893 46 H 5.954818 4.192832 2.758013 2.160461 1.092079 47 H 6.793748 4.714334 3.506117 2.173487 1.093150 48 H 5.798496 4.234343 2.812100 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536241 1.467994 4.229979 0.000000 21 C 4.719340 3.032378 2.501763 3.717439 1.401131 22 C 5.973004 4.409440 3.771988 2.451849 2.422368 23 C 6.318628 5.208979 4.268149 1.429708 2.800275 24 C 5.530930 4.941839 3.759072 2.453569 2.421994 25 C 4.147836 3.761057 2.481841 3.719789 1.400701 26 C 3.852796 6.226907 5.739580 10.265861 6.742926 27 C 4.873267 7.233887 6.554319 10.517458 7.367864 28 C 6.129250 8.526847 7.908905 11.857003 8.750580 29 C 6.570025 8.971565 8.541868 12.893605 9.534150 30 C 5.856048 8.187009 7.939912 12.698206 9.067035 31 C 4.508415 6.820106 6.580709 11.450607 7.731511 32 H 6.688331 7.830310 6.908338 8.609285 6.949222 33 H 5.700585 7.607741 7.159501 11.135381 7.986547 34 H 2.483614 4.219928 3.197903 7.076815 3.786503 35 H 2.118833 4.259066 4.327723 9.790424 5.694039 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827950 2.745133 2.728080 4.583871 2.160438 38 H 6.864518 5.076595 4.648539 2.669478 3.407052 39 H 6.172373 5.881479 4.629478 2.673092 3.406299 40 H 3.761165 4.026029 2.677765 4.596301 2.148630 41 H 4.897257 7.141846 6.286040 9.762357 6.913266 42 H 7.636808 10.040790 9.621036 13.913826 10.607292 43 H 6.494974 8.736938 8.632556 13.583248 9.834317 44 H 3.382130 5.117626 4.973190 9.809758 6.076278 45 H 2.537428 3.880404 3.478096 8.047355 4.407973 46 H 2.758993 4.802987 4.190982 8.565645 5.084172 47 H 2.698358 4.505219 4.412778 9.441922 5.596117 48 H 3.433129 5.713465 5.405737 10.231552 6.524721 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411585 1.385470 0.000000 26 C 8.012637 9.050693 9.006022 7.897716 6.689847 27 C 8.695233 9.599944 9.356597 8.136434 7.054954 28 C 10.079046 10.984805 10.719865 9.480489 8.422913 29 C 10.824672 11.830420 11.693699 10.510564 9.371478 30 C 10.292299 11.397809 11.423661 10.334707 9.106910 31 C 8.933773 10.062860 10.147757 9.108565 7.848793 32 H 7.726478 8.140449 7.832446 7.055451 6.582366 33 H 9.019347 9.958292 9.980297 9.054367 8.016707 34 H 5.113332 5.994119 5.829332 4.705855 3.525479 35 H 6.797083 8.064154 8.390528 7.529031 6.155319 36 H 2.933253 4.254298 5.276104 5.284503 4.287116 37 H 1.085477 2.134141 3.389802 3.870900 3.400427 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154415 1.084848 2.148792 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258671 9.048309 8.672607 7.399966 6.420423 42 H 11.903673 12.898423 12.733811 11.531269 10.414127 43 H 11.011562 12.169537 12.280076 11.238571 9.978182 44 H 7.040239 8.188933 8.494761 7.714614 6.486152 45 H 5.352213 6.446471 6.739327 6.015181 4.828079 46 H 6.441324 7.424612 7.300485 6.139802 4.911935 47 H 6.796928 7.949391 8.099280 7.128145 5.818035 48 H 7.831953 8.930498 8.926220 7.808779 6.529291 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442103 2.787224 2.384885 1.390763 0.000000 31 C 1.395184 2.381248 2.725467 2.394185 1.384443 32 H 5.611113 5.560043 6.390642 7.185680 7.225706 33 H 3.025383 3.438810 3.827247 3.878859 3.505753 34 H 3.193730 3.607720 4.993602 5.873773 5.631552 35 H 2.748972 4.031455 4.988172 5.038052 4.081642 36 H 7.280647 8.309349 9.596973 10.010469 9.180833 37 H 8.314926 9.137500 10.506027 11.136391 10.479801 38 H 10.029727 10.623309 12.008945 12.824338 12.346053 39 H 8.121660 8.175702 9.467899 10.592300 10.558305 40 H 5.868407 6.119127 7.467242 8.466179 8.293045 41 H 2.144730 1.082704 2.149709 3.405266 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408502 3.871014 3.383734 2.166647 1.084405 44 H 2.715348 3.948764 4.877127 4.928633 4.004483 45 H 3.453035 4.474033 5.692959 6.109528 5.407955 46 H 3.322208 3.670059 4.771195 5.480168 5.254114 47 H 4.008764 4.737800 5.665779 5.992536 5.434377 48 H 2.662394 3.192072 3.949795 4.272438 3.887359 31 32 33 34 35 31 C 0.000000 32 H 6.490642 0.000000 33 H 3.052281 4.158301 0.000000 34 H 4.430690 4.822209 4.808055 0.000000 35 H 2.807471 7.106728 4.793391 3.518997 0.000000 36 H 7.816822 8.631930 8.543923 5.258381 5.204848 37 H 9.100196 8.215485 9.227786 5.649295 6.812175 38 H 10.996807 8.904303 10.812736 7.019781 8.936635 39 H 9.407856 7.080985 9.301038 4.984482 8.066280 40 H 7.091739 6.215078 7.405590 2.731249 5.606505 41 H 3.368342 5.172662 3.973051 3.164638 4.516599 42 H 3.389503 7.965399 4.643289 6.927126 6.047146 43 H 2.133472 8.032099 4.069560 6.551268 4.550145 44 H 2.775165 5.156292 2.734523 3.611906 2.594811 45 H 4.087951 4.572741 3.812823 2.518224 3.038824 46 H 4.258870 7.272818 6.122195 2.676395 3.059560 47 H 4.440079 8.507054 6.783126 3.933851 2.523644 48 H 3.086975 7.800551 5.644974 3.769914 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313621 0.000000 38 H 4.718777 2.461849 0.000000 39 H 6.299338 4.955672 4.297980 0.000000 40 H 4.754581 4.294942 4.956053 2.478379 0.000000 41 H 8.218197 8.812538 10.093481 7.335922 5.439437 42 H 11.075727 12.220332 13.896848 11.572361 9.489695 43 H 9.680620 11.114280 13.085600 11.515809 9.207465 44 H 6.009867 7.058685 8.999938 8.225867 6.039360 45 H 4.787021 5.462777 7.270667 6.585579 4.511940 46 H 5.816174 6.879738 8.452552 6.364927 4.026533 47 H 5.399099 6.987009 8.883125 7.543926 5.152141 48 H 6.713336 8.115235 9.923435 8.071611 5.684223 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433287 5.925588 4.483952 0.000000 45 H 4.548284 7.165859 6.054862 1.776250 0.000000 46 H 3.505801 6.443034 6.090437 4.754888 4.373848 47 H 4.904103 6.914482 6.016776 4.936834 4.823165 48 H 3.546359 5.176231 4.590439 4.427823 4.729070 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735368 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5105108285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4730953484 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000041 -0.000024 0.000021 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001094 -0.000000531 0.000000049 2 9 -0.000000060 0.000000016 -0.000000535 3 9 0.000000562 0.000000857 0.000000523 4 8 0.000000165 0.000000567 -0.000000449 5 7 0.000000095 0.000000847 0.000000623 6 7 0.000000340 0.000000730 0.000001423 7 7 -0.000001612 0.000001673 0.000001085 8 7 -0.000000832 -0.000000054 -0.000000883 9 7 -0.000000503 0.000000249 0.000000157 10 6 -0.000001157 -0.000000667 0.000000317 11 6 -0.000000379 -0.000000160 -0.000000430 12 6 -0.000000909 0.000000296 0.000000040 13 6 0.000000245 -0.000000782 0.000000183 14 6 -0.000000143 -0.000001594 0.000000110 15 6 0.000000899 -0.000000139 -0.000000751 16 6 0.000002060 -0.000000353 -0.000000123 17 6 0.000000503 -0.000000741 -0.000001138 18 6 0.000000125 -0.000000550 0.000000411 19 6 0.000000764 0.000000033 0.000000872 20 6 -0.000000236 -0.000000225 0.000000077 21 6 -0.000000202 -0.000000598 -0.000000798 22 6 -0.000000778 0.000000070 -0.000000274 23 6 -0.000000472 -0.000000009 -0.000000125 24 6 -0.000000090 0.000000166 0.000000048 25 6 -0.000000361 0.000000645 -0.000000288 26 6 0.000000781 -0.000000227 -0.000000279 27 6 0.000000481 0.000000237 0.000000377 28 6 0.000000689 0.000000500 0.000000391 29 6 0.000000489 0.000000397 0.000000299 30 6 0.000000105 0.000000219 -0.000000066 31 6 -0.000000415 -0.000000329 -0.000000572 32 1 -0.000000645 0.000000880 0.000000916 33 1 -0.000000226 0.000000185 0.000000930 34 1 -0.000000355 0.000000301 -0.000000121 35 1 0.000000377 -0.000000250 -0.000000519 36 1 -0.000000622 -0.000001092 -0.000000397 37 1 -0.000000399 -0.000000780 -0.000000322 38 1 -0.000000533 -0.000000379 0.000000067 39 1 0.000000444 0.000000223 0.000000131 40 1 0.000000237 -0.000000124 0.000000244 41 1 0.000000392 0.000000768 0.000000209 42 1 0.000000698 0.000000549 0.000000110 43 1 0.000000184 -0.000000019 -0.000000130 44 1 -0.000000455 -0.000000252 -0.000000079 45 1 -0.000000458 -0.000000053 -0.000000117 46 1 0.000000716 0.000000096 -0.000000251 47 1 0.000000781 -0.000000453 -0.000000636 48 1 0.000000803 -0.000000141 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002060 RMS 0.000000588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001494 RMS 0.000000297 Search for a local minimum. Step number 51 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= 8.69D-11 DEPred=-8.37D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00122 0.00161 0.00347 0.00375 Eigenvalues --- 0.00623 0.00768 0.01011 0.01281 0.01522 Eigenvalues --- 0.01706 0.01755 0.01921 0.01958 0.02044 Eigenvalues --- 0.02070 0.02102 0.02126 0.02143 0.02151 Eigenvalues --- 0.02182 0.02203 0.02210 0.02220 0.02230 Eigenvalues --- 0.02234 0.02250 0.02271 0.02282 0.02296 Eigenvalues --- 0.02395 0.02512 0.02579 0.03247 0.04275 Eigenvalues --- 0.04564 0.04964 0.05085 0.05288 0.05424 Eigenvalues --- 0.05600 0.05730 0.05783 0.06482 0.06749 Eigenvalues --- 0.07580 0.08046 0.08257 0.09845 0.10547 Eigenvalues --- 0.12397 0.14036 0.14509 0.15037 0.15616 Eigenvalues --- 0.15875 0.15928 0.15961 0.15985 0.16000 Eigenvalues --- 0.16008 0.16023 0.16129 0.16170 0.17085 Eigenvalues --- 0.17877 0.18911 0.19368 0.20411 0.21634 Eigenvalues --- 0.22061 0.22182 0.22459 0.22727 0.23344 Eigenvalues --- 0.23492 0.23651 0.23801 0.24416 0.24481 Eigenvalues --- 0.24965 0.25017 0.25072 0.25321 0.25619 Eigenvalues --- 0.25974 0.26203 0.27928 0.28934 0.30343 Eigenvalues --- 0.30991 0.32097 0.33314 0.33739 0.34334 Eigenvalues --- 0.34486 0.34568 0.34651 0.34908 0.35172 Eigenvalues --- 0.35226 0.35400 0.35448 0.35481 0.35554 Eigenvalues --- 0.35621 0.35822 0.36032 0.36269 0.36508 Eigenvalues --- 0.37509 0.38244 0.39775 0.40858 0.42784 Eigenvalues --- 0.42943 0.43730 0.44617 0.45099 0.45585 Eigenvalues --- 0.46711 0.46947 0.47325 0.47670 0.48039 Eigenvalues --- 0.48197 0.48452 0.49293 0.50932 0.52306 Eigenvalues --- 0.52951 0.53942 0.55102 0.57462 0.58503 Eigenvalues --- 0.61366 0.62095 1.25779 Eigenvalue 1 is 1.29D-05 Eigenvector: D56 D54 D55 D62 D59 1 -0.28291 -0.27324 -0.26779 -0.25869 -0.25415 D60 D57 D61 D58 D75 1 -0.24903 -0.24448 -0.24358 -0.23903 0.19209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.00047358D-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= 1.00000000D-04 Quartic linear search produced a step of -0.90104. Iteration 1 RMS(Cart)= 0.00010041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00003 -0.00003 3.28324 R2 3.24201 -0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00001 -0.00001 2.64239 R6 1.83999 -0.00000 0.00000 -0.00002 -0.00002 1.83998 R7 2.54705 0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 -0.00000 -0.00000 0.00000 0.00000 2.54725 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00001 0.00001 2.49545 R11 2.56541 0.00000 0.00000 0.00001 0.00001 2.56542 R12 2.48961 -0.00000 -0.00000 -0.00002 -0.00002 2.48959 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 -0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04371 -0.00000 -0.00000 -0.00002 -0.00002 2.04369 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00001 -0.00001 2.06301 R21 2.95279 0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 -0.00000 -0.00002 -0.00002 2.83682 R25 2.06721 -0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00001 0.00000 2.59097 R30 2.04167 0.00000 0.00000 0.00001 0.00001 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00001 -0.00001 2.77410 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00001 -0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64785 R38 2.05002 0.00000 0.00000 0.00001 0.00001 2.05003 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 -0.00000 0.00001 0.00001 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.56256 -0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00001 0.00001 1.86338 A3 1.91553 0.00000 0.00000 0.00002 0.00002 1.91556 A4 2.10022 0.00000 0.00000 -0.00001 -0.00000 2.10021 A5 2.26391 -0.00000 -0.00000 -0.00002 -0.00002 2.26389 A6 1.78351 -0.00000 -0.00000 -0.00002 -0.00002 1.78349 A7 1.78416 0.00000 -0.00000 0.00001 0.00001 1.78417 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 0.00000 2.14883 A12 1.92745 0.00000 0.00000 -0.00002 -0.00002 1.92743 A13 2.14417 -0.00000 -0.00000 0.00001 0.00001 2.14418 A14 2.21156 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00001 0.00002 1.95210 A16 1.91235 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 -0.00001 -0.00001 1.92670 A19 1.91590 -0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00001 -0.00001 1.89999 A21 1.92009 0.00000 0.00000 0.00001 0.00001 1.92010 A22 1.92681 0.00000 -0.00000 -0.00002 -0.00002 1.92680 A23 1.86848 -0.00000 -0.00000 0.00001 0.00001 1.86848 A24 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00001 0.00001 1.92635 A27 1.93710 -0.00000 -0.00000 0.00000 -0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 -0.00002 -0.00002 1.92196 A29 1.88711 -0.00000 -0.00000 0.00001 0.00001 1.88712 A30 1.91512 0.00000 0.00001 0.00001 0.00002 1.91514 A31 1.90900 0.00000 0.00000 -0.00001 -0.00001 1.90899 A32 1.89274 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 0.00002 0.00002 1.91516 A34 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 0.00000 0.00000 -0.00001 -0.00001 1.89359 A38 1.89407 -0.00000 0.00000 -0.00001 -0.00001 1.89406 A39 1.98236 -0.00000 -0.00000 0.00001 0.00001 1.98237 A40 2.14003 -0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 0.00000 -0.00000 0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 -0.00001 -0.00000 1.92786 A43 2.11160 -0.00000 -0.00000 -0.00001 -0.00001 2.11159 A44 2.24339 0.00000 -0.00000 0.00001 0.00001 2.24341 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98949 A46 2.08478 0.00000 -0.00000 0.00001 0.00001 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 -0.00000 0.00000 0.00000 2.09057 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00001 0.00001 2.09637 A53 2.07784 -0.00000 -0.00000 -0.00001 -0.00001 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10127 A63 2.10752 0.00000 -0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00001 -0.00000 2.07926 A65 2.09638 -0.00000 -0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 0.00001 0.00001 2.09860 A67 2.13779 0.00000 0.00000 -0.00001 -0.00000 2.13778 A68 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 -0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 -0.00000 0.00001 0.00000 3.13964 A85 3.14456 0.00000 0.00000 -0.00000 0.00000 3.14456 D1 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D2 3.13026 -0.00000 0.00001 0.00001 0.00001 3.13027 D3 0.00785 0.00000 0.00000 -0.00002 -0.00001 0.00783 D4 -3.10853 0.00000 0.00000 0.00000 0.00001 -3.10852 D5 1.17167 -0.00000 0.00002 0.00002 0.00004 1.17171 D6 -0.94573 0.00000 0.00003 0.00002 0.00005 -0.94568 D7 -3.04308 0.00000 0.00002 0.00002 0.00004 -3.04304 D8 0.00975 -0.00000 -0.00000 -0.00002 -0.00002 0.00973 D9 3.06965 0.00000 0.00001 -0.00002 -0.00002 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0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 0.00000 0.00000 0.00001 0.00001 -3.10973 D102 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00142 D104 3.12784 0.00000 0.00000 0.00001 0.00001 3.12785 D105 -0.02519 0.00000 0.00000 -0.00001 -0.00001 -0.02520 D106 3.10743 -0.00000 -0.00001 -0.00000 -0.00001 3.10742 D107 -3.13269 0.00000 0.00000 -0.00002 -0.00001 -3.13271 D108 -0.00007 -0.00000 -0.00000 -0.00001 -0.00001 -0.00008 D109 -3.14120 -0.00000 -0.00000 -0.00001 -0.00001 -3.14121 D110 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 0.00000 0.00000 -0.00001 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12709 D113 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14099 D114 -0.00159 -0.00000 -0.00000 0.00001 0.00000 -0.00159 D115 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D118 3.14121 -0.00000 -0.00000 0.00001 0.00001 3.14121 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00001 0.00000 3.13381 D122 0.00103 0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00001 0.00000 -0.00785 D124 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000560 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-1.288455D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989535 7.932766 6.655212 2 9 0 -2.048450 10.786282 2.831791 3 9 0 2.369607 9.510086 -0.033297 4 8 0 1.063253 8.401842 4.432485 5 7 0 1.116153 11.122862 5.115026 6 7 0 2.082055 10.826873 6.007267 7 7 0 2.796538 12.409295 4.554700 8 7 0 -0.503988 7.371650 6.474185 9 7 0 3.790289 4.335273 11.992555 10 6 0 3.063889 11.625497 5.630412 11 6 0 1.562547 12.059156 4.254188 12 6 0 -0.124532 10.393498 5.118206 13 6 0 -0.076245 9.167868 4.167959 14 6 0 -1.366531 8.305732 4.350777 15 6 0 -1.345529 7.084234 3.427094 16 6 0 -1.491282 7.859290 5.778595 17 6 0 -2.204414 7.262143 8.025293 18 6 0 -0.879843 7.033873 7.754606 19 6 0 3.001817 4.797900 11.275761 20 6 0 0.115784 6.469327 8.673847 21 6 0 -0.119598 6.404896 10.053562 22 6 0 0.820832 5.856322 10.908799 23 6 0 2.028306 5.364691 10.395359 24 6 0 2.278113 5.434454 9.019416 25 6 0 1.329016 5.981877 8.171439 26 6 0 0.036622 9.653998 2.730901 27 6 0 1.163780 9.344264 1.971468 28 6 0 1.277974 9.821963 0.674985 29 6 0 0.301323 10.612550 0.089019 30 6 0 -0.827798 10.929811 0.836449 31 6 0 -0.939393 10.449628 2.130146 32 1 0 4.007935 11.647284 6.157274 33 1 0 0.960169 12.445446 3.443322 34 1 0 0.944290 8.018598 5.319622 35 1 0 -2.230669 8.930516 4.106708 36 1 0 -2.751783 7.052727 8.932939 37 1 0 -1.038941 6.806022 10.468497 38 1 0 0.634229 5.812589 11.976564 39 1 0 3.215048 5.056913 8.623800 40 1 0 1.517017 6.032331 7.104719 41 1 0 1.949491 8.739794 2.406807 42 1 0 0.429802 10.968743 -0.926740 43 1 0 -1.624427 11.544354 0.431911 44 1 0 -0.941880 11.060882 4.837155 45 1 0 -0.279877 10.058419 6.145532 46 1 0 -0.449709 6.490560 3.621237 47 1 0 -2.227501 6.459850 3.592160 48 1 0 -1.333314 7.398083 2.380254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862792 0.000000 3 F 8.714614 5.418176 0.000000 4 O 4.646035 4.234438 4.783092 0.000000 5 N 5.422690 3.916779 5.538720 2.805817 0.000000 6 N 5.875094 5.210217 6.189105 3.065726 1.347839 7 N 7.611183 5.392263 5.444025 4.367939 2.189194 8 N 2.554519 5.226098 7.428174 2.772378 4.306247 9 N 9.348541 12.634318 13.168832 9.007129 10.026105 10 C 7.164526 5.888342 6.085606 3.978634 2.076521 11 C 6.596474 4.084449 5.052883 3.695542 1.347946 12 C 4.077479 3.013873 5.791298 2.418210 1.439195 13 C 4.024818 2.879965 4.873383 1.398294 2.478053 14 C 2.843179 2.987551 5.884667 2.433056 3.831973 15 C 3.720687 3.814923 5.626837 2.923890 5.021902 16 C 1.737417 4.190628 7.170054 2.938030 4.229650 17 C 1.715597 6.278244 9.534977 4.988469 5.865234 18 C 2.543123 6.299232 8.794429 4.084538 5.260344 19 C 8.189821 11.518096 12.267811 7.973510 9.028595 20 C 3.982405 7.579553 9.494224 4.756203 5.943176 21 C 4.703159 8.664351 10.843572 6.081401 6.940852 22 C 6.076472 9.888141 11.639508 6.962835 7.835270 23 C 6.764795 10.159781 11.227540 6.761027 7.865779 24 C 6.291196 9.254615 9.928280 5.596535 6.996599 25 C 4.975419 7.937343 8.991594 4.461685 5.984705 26 C 5.245997 2.374820 3.619989 2.348884 3.001167 27 C 6.417149 3.624636 2.345336 2.637208 3.612151 28 C 7.585764 4.080051 1.338131 4.022643 4.629524 29 C 7.818304 3.615856 2.346953 4.932897 5.117139 30 C 6.892996 2.343497 3.604924 4.785204 4.703449 31 C 5.569013 1.354861 4.063583 3.674886 3.686193 32 H 7.937895 6.962755 6.750918 4.709453 3.118285 33 H 6.802990 3.489782 4.763374 4.164109 2.137324 34 H 4.155256 4.775549 5.736707 0.973673 3.115742 35 H 2.840115 2.258868 6.215954 3.351947 4.126052 36 H 2.453373 7.187358 10.614172 6.052165 6.789948 37 H 4.428940 8.670689 11.367402 6.587814 7.206884 38 H 6.778171 10.749942 12.685416 7.987579 8.689761 39 H 7.116370 9.699352 9.771941 5.778052 7.315230 40 H 4.911489 7.319188 7.985798 3.600183 5.480244 41 H 6.564619 4.511347 2.593058 2.236739 3.702420 42 H 8.854096 4.505727 2.586264 5.975913 6.082578 43 H 7.323698 2.552232 4.506325 5.753572 5.442425 44 H 4.157323 2.306813 6.090338 3.354819 2.077632 45 H 3.481439 3.826031 6.745248 2.735466 2.035653 46 H 4.211375 4.651067 5.515587 2.569081 5.112881 47 H 3.483169 4.396389 6.601612 3.912358 5.936567 48 H 4.615649 3.492162 4.898715 3.310999 5.229994 6 7 8 9 10 6 N 0.000000 7 N 2.263734 0.000000 8 N 4.340991 6.321057 0.000000 9 N 8.993476 11.022661 7.623177 0.000000 10 C 1.320537 1.357561 5.615774 9.703190 0.000000 11 C 2.204925 1.317436 5.583160 11.158115 2.082326 12 C 2.418113 3.593554 3.333801 9.964166 3.456328 13 C 3.285363 4.348483 2.954326 9.976391 4.247252 14 C 4.581796 5.849099 2.474944 10.037635 5.682159 15 C 5.693239 6.839919 3.174202 10.358598 6.702287 16 C 4.650546 6.370704 1.302454 8.884087 5.912348 17 C 5.929043 7.971681 2.304208 7.761585 7.247712 18 C 5.119853 7.256056 1.376531 6.859504 6.414689 19 C 8.059250 10.156187 6.478426 1.161682 8.859453 20 C 5.474037 7.709542 2.456994 5.391660 6.673823 21 C 6.385426 8.648361 3.727507 4.830140 7.546756 22 C 7.093805 9.339134 4.870027 3.507962 8.134866 23 C 7.006688 9.183133 5.080946 2.591394 7.935670 24 C 6.179779 8.297642 4.239224 3.512041 7.101536 25 C 5.359542 7.519715 2.858679 4.834263 6.427834 26 C 4.036584 4.305235 4.417414 11.320649 4.632313 27 C 4.396479 4.328210 5.191060 11.506986 4.711933 28 C 5.485401 4.904337 6.542946 12.825868 5.567629 29 C 6.184060 5.421873 7.205713 13.902204 6.274143 30 C 5.934240 5.399082 6.674536 13.757666 6.213799 31 C 4.929861 4.865793 5.341741 12.530856 5.446173 32 H 2.098711 2.148577 6.224061 9.357531 1.081332 33 H 3.232990 2.146794 6.088784 12.119154 3.143457 34 H 3.107052 4.826401 1.961904 8.136009 4.195118 35 H 5.080147 6.129879 3.319102 10.934111 6.133266 36 H 6.794831 8.868239 3.346606 7.716509 8.101787 37 H 6.768340 9.004474 4.069476 5.634609 7.966656 38 H 7.929171 10.162488 5.831156 3.484743 8.942415 39 H 6.436020 8.413693 4.879558 3.492876 7.220077 40 H 4.950890 6.986089 2.505157 5.651435 5.987479 41 H 4.163747 4.335455 4.943171 10.708638 4.467751 42 H 7.129552 6.141890 8.281589 14.906508 7.096899 43 H 6.733303 6.106590 7.428048 14.660780 7.000807 44 H 3.250862 3.984190 4.059809 10.900780 4.122406 45 H 2.487643 4.185893 2.716057 9.138289 3.728520 46 H 5.559369 6.814756 2.986398 9.628178 6.538328 47 H 6.593627 7.846232 3.479647 10.549610 7.670541 48 H 6.047857 6.848076 4.177169 11.314966 6.911581 11 12 13 14 15 11 C 0.000000 12 C 2.523327 0.000000 13 C 3.324548 1.551602 0.000000 14 C 4.762040 2.547602 1.562542 0.000000 15 C 5.821584 3.911767 2.549803 1.531564 0.000000 16 C 5.411891 2.954036 2.511743 1.501178 2.480224 17 C 7.170953 4.752099 4.799991 3.910651 4.681108 18 C 6.593305 4.336840 4.250146 3.666134 4.352788 19 C 10.202933 8.888209 8.893365 8.907455 9.258959 20 C 7.271362 5.300892 5.255666 4.925299 5.481055 21 C 8.272425 6.345605 6.502016 6.139199 6.773070 22 C 9.127384 7.416916 7.563729 7.334290 7.885226 23 C 9.096526 7.600787 7.594327 7.530711 7.930720 24 C 8.191832 6.751612 6.558812 6.582086 6.864883 25 C 7.234135 5.558546 5.305954 5.221468 5.556725 26 C 3.230114 2.504408 1.521249 2.531928 2.999785 27 C 3.569379 3.558455 2.528507 3.625208 3.677391 28 C 4.230450 4.694240 3.802975 4.775333 4.685299 29 C 4.586065 5.051937 4.343664 5.125010 5.128731 30 C 4.320892 4.372146 3.842946 4.418883 4.665613 31 C 3.655385 3.097685 2.557463 3.116078 3.629449 32 H 3.125907 4.441725 5.175461 6.581359 7.545520 33 H 1.081473 2.862220 3.513085 4.834691 5.836017 34 H 4.224157 2.612106 1.920584 2.522102 3.114156 35 H 4.919211 2.756676 2.168325 1.093920 2.157337 36 H 8.097437 5.710988 5.859809 4.948248 5.682683 37 H 8.542879 6.506284 6.797196 6.307371 7.053563 38 H 9.975794 8.282362 8.528597 8.268701 8.867354 39 H 8.417581 7.205631 6.898339 7.057224 7.205182 40 H 6.667100 5.065639 4.581991 4.589923 4.777614 41 H 3.818469 3.793151 2.718182 3.868260 3.826097 42 H 5.414252 6.097505 5.427264 6.178238 6.098940 43 H 5.003161 5.053267 4.690693 5.090451 5.379737 44 H 2.758361 1.091993 2.186470 2.829796 4.238506 45 H 3.312803 1.091700 2.178380 2.733839 4.167888 46 H 5.954752 4.192801 2.757963 2.160472 1.092078 47 H 6.793746 4.714328 3.506111 2.173488 1.093151 48 H 5.798555 4.234389 2.812161 2.169768 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431624 0.000000 18 C 2.227059 1.371082 0.000000 19 C 7.731681 6.613840 5.697842 0.000000 20 C 3.591260 2.536236 1.467988 4.229990 0.000000 21 C 4.719335 3.032359 2.501756 3.717451 1.401131 22 C 5.973001 4.409427 3.771983 2.451860 2.422370 23 C 6.318627 5.208978 4.268147 1.429714 2.800280 24 C 5.530922 4.941839 3.759066 2.453578 2.421993 25 C 4.147827 3.761059 2.481835 3.719796 1.400698 26 C 3.852779 6.226861 5.739562 10.265900 6.742923 27 C 4.873265 7.233861 6.554310 10.517494 7.367865 28 C 6.129249 8.526824 7.908897 11.857036 8.750580 29 C 6.570019 8.971532 8.541856 12.893643 9.534149 30 C 5.856032 8.186961 7.939895 12.698249 9.067033 31 C 4.508393 6.820051 6.580690 11.450653 7.731508 32 H 6.688324 7.830213 6.908358 8.609602 6.949333 33 H 5.700520 7.607606 7.159465 11.135546 7.986575 34 H 2.483556 4.219860 3.197858 7.076857 3.786488 35 H 2.118826 4.259045 4.327718 9.790442 5.694037 36 H 3.491318 1.080412 2.212009 6.608856 2.937758 37 H 4.827957 2.745108 2.728082 4.583880 2.160444 38 H 6.864518 5.076578 4.648535 2.669493 3.407055 39 H 6.172362 5.881481 4.629471 2.673098 3.406297 40 H 3.761150 4.026032 2.677756 4.596307 2.148623 41 H 4.897261 7.141832 6.286037 9.762391 6.913270 42 H 7.636804 10.040760 9.621026 13.913863 10.607291 43 H 6.494955 8.736885 8.632537 13.583293 9.834314 44 H 3.382062 5.117483 4.973145 9.809860 6.076285 45 H 2.537383 3.880270 3.478068 8.047473 4.408004 46 H 2.759074 4.803127 4.191054 8.565621 5.084201 47 H 2.698323 4.505205 4.412668 9.441694 5.595947 48 H 3.433130 5.713472 5.405732 10.231537 6.524706 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410881 1.401184 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412429 2.786962 2.411586 1.385468 0.000000 26 C 8.012642 9.050709 9.006047 7.897737 6.689858 27 C 8.695239 9.599959 9.356620 8.136456 7.054968 28 C 10.079050 10.984818 10.719886 9.480508 8.422926 29 C 10.824678 11.830437 11.693723 10.510584 9.371488 30 C 10.292306 11.397829 11.423689 10.334727 9.106919 31 C 8.933781 10.062882 10.147787 9.108587 7.848802 32 H 7.726592 8.140630 7.832706 7.055735 6.582575 33 H 9.019391 9.958379 9.980423 9.054491 8.016786 34 H 5.113324 5.994128 5.829359 4.705886 3.525493 35 H 6.797091 8.064165 8.390537 7.529028 6.155312 36 H 2.933236 4.254290 5.276115 5.284519 4.287135 37 H 1.085479 2.134139 3.389807 3.870902 3.400428 38 H 2.148725 1.084830 2.155057 3.404419 3.871739 39 H 3.870548 3.404783 2.154416 1.084849 2.148792 40 H 3.393079 3.871262 3.396391 2.145410 1.084334 41 H 8.258677 9.048323 8.672630 7.399991 6.420442 42 H 11.903678 12.898438 12.733834 11.531288 10.414138 43 H 11.011571 12.169558 12.280105 11.238591 9.978189 44 H 7.040260 8.188983 8.494836 7.714685 6.486194 45 H 5.352253 6.446540 6.739423 6.015278 4.828149 46 H 6.441359 7.424627 7.300470 6.139764 4.911919 47 H 6.796763 7.949200 8.099061 7.127910 5.817823 48 H 7.831933 8.930478 8.926202 7.808758 6.529277 26 27 28 29 30 26 C 0.000000 27 C 1.393972 0.000000 28 C 2.407479 1.386400 0.000000 29 C 2.822841 2.428168 1.386446 0.000000 30 C 2.442104 2.787223 2.384884 1.390763 0.000000 31 C 1.395184 2.381248 2.725467 2.394184 1.384442 32 H 5.611109 5.560044 6.390616 7.185636 7.225667 33 H 3.025337 3.438770 3.827186 3.878780 3.505675 34 H 3.193724 3.607727 4.993608 5.873773 5.631545 35 H 2.748979 4.031466 4.988184 5.038060 4.081645 36 H 7.280597 8.309323 9.596948 10.010431 9.180776 37 H 8.314938 9.137513 10.506039 11.136405 10.479817 38 H 10.029748 10.623327 12.008962 12.824359 12.346078 39 H 8.121689 8.175732 9.467925 10.592327 10.558332 40 H 5.868418 6.119146 7.467258 8.466190 8.293050 41 H 2.144731 1.082703 2.149705 3.405262 3.869823 42 H 3.906594 3.402538 2.144766 1.084041 2.166081 43 H 3.408501 3.871011 3.383732 2.166644 1.084403 44 H 2.715345 3.948765 4.877124 4.928626 4.004478 45 H 3.453033 4.474033 5.692952 6.109518 5.407949 46 H 3.322131 3.669974 4.771115 5.480093 5.254041 47 H 4.008816 4.737855 5.665869 5.992651 5.434488 48 H 2.662485 3.192209 3.949931 4.272540 3.887414 31 32 33 34 35 31 C 0.000000 32 H 6.490623 0.000000 33 H 3.052221 4.158302 0.000000 34 H 4.430680 4.822338 4.808090 0.000000 35 H 2.807472 7.106746 4.793356 3.518966 0.000000 36 H 7.816757 8.631805 8.543764 5.258320 5.204821 37 H 9.100212 8.215559 9.227818 5.649288 6.812198 38 H 10.996834 8.904476 10.812828 7.019793 8.936651 39 H 9.407885 7.081342 9.301196 4.984527 8.066273 40 H 7.091745 6.215306 7.405670 2.731272 5.606487 41 H 3.368341 5.172687 3.973031 3.164656 4.516612 42 H 3.389502 7.965343 4.643207 6.927127 6.047154 43 H 2.133470 8.032052 4.069483 6.551257 4.550144 44 H 2.775164 5.156282 2.734516 3.611912 2.594801 45 H 4.087950 4.572741 3.812815 2.518250 3.038842 46 H 4.258799 7.272817 6.122097 2.676312 3.059557 47 H 4.440162 8.507053 6.783122 3.933711 2.523680 48 H 3.087014 7.800675 5.645002 3.769934 2.476740 36 37 38 39 40 36 H 0.000000 37 H 2.313575 0.000000 38 H 4.718757 2.461843 0.000000 39 H 6.299358 4.955675 4.297988 0.000000 40 H 4.754603 4.294940 4.956054 2.478378 0.000000 41 H 8.218186 8.812550 10.093498 7.335956 5.439465 42 H 11.075691 12.220346 13.896868 11.572386 9.489707 43 H 9.680554 11.114298 13.085627 11.515834 9.207466 44 H 6.009701 7.058701 8.999992 8.225957 6.039400 45 H 4.786871 5.462809 7.270735 6.585694 4.512012 46 H 5.816335 6.879802 8.452576 6.364858 4.026491 47 H 5.399102 6.986882 8.882943 7.543671 5.151918 48 H 6.713346 8.115224 9.923415 8.071588 5.684209 41 42 43 44 45 41 H 0.000000 42 H 4.288379 0.000000 43 H 4.953650 2.529252 0.000000 44 H 4.433291 5.925579 4.483948 0.000000 45 H 4.548288 7.165847 6.054856 1.776241 0.000000 46 H 3.505718 6.442962 6.090369 4.754844 4.373845 47 H 4.904128 6.914610 6.016897 4.936835 4.823137 48 H 3.546505 5.176331 4.590463 4.427831 4.729105 46 47 48 46 H 0.000000 47 H 1.778295 0.000000 48 H 1.773244 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340573 0.0735358 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5136123598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4761968112 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000105 0.000009 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. B after Tr= -0.000130 0.000045 -0.000028 Rot= 1.000000 -0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005266 -0.000000564 0.000004055 2 9 -0.000001398 0.000001148 -0.000000147 3 9 0.000001244 0.000000462 -0.000000139 4 8 0.000007121 0.000003680 -0.000008291 5 7 -0.000015058 -0.000003713 -0.000002316 6 7 0.000006144 0.000004552 -0.000007105 7 7 0.000011486 0.000001627 0.000005659 8 7 0.000002644 -0.000003827 -0.000001218 9 7 -0.000002622 0.000001511 -0.000001527 10 6 0.000001471 0.000003638 0.000002828 11 6 0.000000627 -0.000007883 0.000009083 12 6 -0.000001643 0.000001778 -0.000001857 13 6 0.000001131 0.000002290 -0.000001277 14 6 0.000000473 -0.000001862 -0.000003339 15 6 -0.000000591 -0.000001116 -0.000002268 16 6 0.000001150 -0.000001181 -0.000002251 17 6 -0.000001864 -0.000003028 0.000000217 18 6 -0.000004596 0.000003084 0.000001841 19 6 -0.000000489 0.000000946 -0.000000775 20 6 -0.000000569 -0.000000948 0.000003150 21 6 0.000000828 -0.000001004 0.000002811 22 6 0.000001384 -0.000001168 -0.000000478 23 6 -0.000001962 0.000000177 0.000002664 24 6 0.000001813 -0.000001170 0.000002575 25 6 0.000000300 -0.000000218 -0.000001454 26 6 0.000000926 -0.000001487 -0.000002560 27 6 -0.000001655 0.000000870 0.000003643 28 6 -0.000000321 0.000001528 -0.000000294 29 6 0.000000906 -0.000000138 0.000000441 30 6 0.000000524 0.000000177 -0.000000317 31 6 0.000001016 -0.000001424 -0.000000021 32 1 -0.000003866 0.000001478 -0.000001403 33 1 -0.000004341 0.000001882 -0.000003614 34 1 -0.000000819 -0.000002771 0.000007625 35 1 -0.000001020 0.000001325 -0.000000224 36 1 0.000001684 -0.000000643 -0.000002928 37 1 0.000000984 -0.000000595 -0.000001315 38 1 0.000000107 -0.000000557 -0.000002373 39 1 0.000000177 0.000000739 0.000000222 40 1 0.000001022 0.000000312 -0.000000948 41 1 0.000001343 0.000000065 0.000001077 42 1 0.000000810 0.000000603 -0.000000135 43 1 -0.000000729 0.000000637 -0.000000435 44 1 -0.000001255 0.000000936 -0.000000168 45 1 -0.000000357 -0.000001321 0.000002284 46 1 0.000001165 0.000000470 0.000001397 47 1 0.000000694 0.000000177 -0.000000815 48 1 0.000001246 0.000000524 0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015058 RMS 0.000002950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010912 RMS 0.000001948 Search for a local minimum. Step number 52 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 1.68D-09 DEPred=-1.29D-10 R=-1.30D+01 Trust test=-1.30D+01 RLast= 5.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00169 0.00249 0.00305 0.00366 Eigenvalues --- 0.00685 0.00850 0.01017 0.01333 0.01441 Eigenvalues --- 0.01696 0.01815 0.01928 0.01979 0.02044 Eigenvalues --- 0.02076 0.02120 0.02142 0.02152 0.02179 Eigenvalues --- 0.02202 0.02206 0.02212 0.02220 0.02230 Eigenvalues --- 0.02243 0.02252 0.02268 0.02280 0.02322 Eigenvalues --- 0.02415 0.02511 0.02986 0.03190 0.04353 Eigenvalues --- 0.04596 0.04865 0.05201 0.05357 0.05493 Eigenvalues --- 0.05589 0.05744 0.05902 0.06355 0.06740 Eigenvalues --- 0.07610 0.08073 0.08282 0.09859 0.12097 Eigenvalues --- 0.14023 0.14607 0.14790 0.15156 0.15599 Eigenvalues --- 0.15899 0.15955 0.15967 0.15990 0.16006 Eigenvalues --- 0.16008 0.16023 0.16170 0.16639 0.17845 Eigenvalues --- 0.18579 0.18947 0.19439 0.20205 0.21772 Eigenvalues --- 0.22198 0.22406 0.22627 0.22958 0.23320 Eigenvalues --- 0.23555 0.23825 0.24060 0.24177 0.24755 Eigenvalues --- 0.24935 0.24954 0.25077 0.25623 0.25890 Eigenvalues --- 0.26294 0.26720 0.28291 0.29096 0.30036 Eigenvalues --- 0.31146 0.31642 0.32828 0.33796 0.34124 Eigenvalues --- 0.34471 0.34502 0.34632 0.34948 0.35061 Eigenvalues --- 0.35396 0.35437 0.35460 0.35485 0.35547 Eigenvalues --- 0.35739 0.35915 0.36172 0.36250 0.36815 Eigenvalues --- 0.37590 0.39010 0.40126 0.40770 0.42929 Eigenvalues --- 0.43653 0.43781 0.44853 0.45321 0.45618 Eigenvalues --- 0.46719 0.46988 0.47522 0.47698 0.48104 Eigenvalues --- 0.48187 0.48836 0.48972 0.51145 0.51742 Eigenvalues --- 0.53823 0.54457 0.54836 0.57505 0.58790 Eigenvalues --- 0.61846 0.63304 1.25739 Eigenvalue 1 is 9.50D-06 Eigenvector: D76 D75 D74 D73 D58 1 0.45405 0.44825 0.43686 0.43106 0.11519 D57 D18 D61 D59 D19 1 0.10940 0.10834 0.10797 0.10339 0.10268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.43783852D-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=T Rises=F RFO-DIIS coefs: 0.19220 0.80780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071871 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28324 0.00001 0.00002 0.00002 0.00005 3.28329 R2 3.24201 0.00000 -0.00000 0.00005 0.00005 3.24206 R3 2.56032 0.00000 0.00000 0.00000 0.00001 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00001 2.52871 R5 2.64239 0.00000 0.00001 -0.00004 -0.00003 2.64236 R6 1.83998 0.00001 0.00001 -0.00000 0.00001 1.83999 R7 2.54705 0.00000 0.00001 0.00005 0.00005 2.54710 R8 2.54725 -0.00000 -0.00000 -0.00001 -0.00002 2.54723 R9 2.71968 0.00000 -0.00000 0.00002 0.00002 2.71971 R10 2.49545 -0.00000 -0.00000 -0.00001 -0.00001 2.49544 R11 2.56542 -0.00001 -0.00001 0.00002 0.00001 2.56543 R12 2.48959 0.00001 0.00001 -0.00000 0.00001 2.48960 R13 2.46128 0.00000 0.00000 -0.00003 -0.00003 2.46125 R14 2.60127 0.00000 0.00001 -0.00001 -0.00001 2.60126 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00001 0.00001 -0.00000 2.04342 R17 2.04369 0.00001 0.00001 -0.00001 0.00000 2.04369 R18 2.93210 -0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06301 0.00000 0.00001 -0.00002 -0.00001 2.06300 R21 2.95278 0.00001 0.00001 0.00004 0.00004 2.95282 R22 2.87474 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00001 0.00001 2.89425 R24 2.83682 0.00001 0.00001 -0.00000 0.00001 2.83683 R25 2.06721 0.00000 0.00001 -0.00003 -0.00002 2.06718 R26 2.06373 0.00000 0.00000 0.00001 0.00001 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 0.00000 -0.00000 2.59097 R30 2.04168 -0.00000 -0.00001 0.00001 0.00001 2.04169 R31 2.77410 0.00000 0.00001 -0.00002 -0.00001 2.77409 R32 2.70177 -0.00000 -0.00001 -0.00001 -0.00002 2.70175 R33 2.64775 0.00000 0.00000 -0.00001 -0.00001 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 0.00001 0.00001 2.61629 R36 2.05126 -0.00000 -0.00000 0.00001 0.00000 2.05126 R37 2.64785 -0.00000 -0.00001 -0.00001 -0.00001 2.64784 R38 2.05003 -0.00000 -0.00001 0.00000 -0.00000 2.05003 R39 2.64595 -0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R42 2.04909 0.00000 0.00000 0.00001 0.00001 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00001 -0.00000 2.61991 R46 2.04601 0.00000 0.00000 -0.00001 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00001 0.00001 2.62817 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 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Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.004475 0.000006 NO RMS Displacement 0.000719 0.000004 NO Predicted change in Energy=-2.634293D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989494 7.932313 6.655026 2 9 0 -2.048611 10.786254 2.831670 3 9 0 2.369530 9.510217 -0.033367 4 8 0 1.063460 8.402378 4.432535 5 7 0 1.115953 11.123228 5.115214 6 7 0 2.081649 10.827260 6.007728 7 7 0 2.796630 12.409388 4.555077 8 7 0 -0.503838 7.371654 6.474179 9 7 0 3.790093 4.334989 11.992665 10 6 0 3.063649 11.625719 5.630975 11 6 0 1.562653 12.059352 4.254362 12 6 0 -0.124715 10.393811 5.118130 13 6 0 -0.076191 9.168131 4.167959 14 6 0 -1.366346 8.305752 4.350748 15 6 0 -1.345151 7.084286 3.427021 16 6 0 -1.491118 7.859211 5.778538 17 6 0 -2.204385 7.261633 8.025121 18 6 0 -0.879743 7.033676 7.754529 19 6 0 3.001662 4.797634 11.275839 20 6 0 0.115867 6.469179 8.673810 21 6 0 -0.119041 6.405989 10.053658 22 6 0 0.821332 5.857381 10.908941 23 6 0 2.028241 5.364490 10.395398 24 6 0 2.277596 5.433054 9.019311 25 6 0 1.328571 5.980524 8.171283 26 6 0 0.036568 9.654124 2.730847 27 6 0 1.163743 9.344446 1.971429 28 6 0 1.277861 9.822024 0.674895 29 6 0 0.301104 10.612424 0.088857 30 6 0 -0.828042 10.929629 0.836278 31 6 0 -0.939549 10.449586 2.130034 32 1 0 4.007575 11.647492 6.158048 33 1 0 0.960509 12.445587 3.443294 34 1 0 0.944537 8.019166 5.319697 35 1 0 -2.230542 8.930440 4.106690 36 1 0 -2.751755 7.051918 8.932702 37 1 0 -1.037909 6.808199 10.468599 38 1 0 0.635135 5.814620 11.976814 39 1 0 3.214110 5.054545 8.623629 40 1 0 1.516197 6.030083 7.104452 41 1 0 1.949538 8.740132 2.406828 42 1 0 0.429502 10.968507 -0.926949 43 1 0 -1.624749 11.544037 0.431693 44 1 0 -0.942046 11.061151 4.836927 45 1 0 -0.280215 10.058744 6.145429 46 1 0 -0.449156 6.490845 3.621088 47 1 0 -2.226941 6.459661 3.592151 48 1 0 -1.333094 7.398147 2.380184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862950 0.000000 3 F 8.714557 5.418180 0.000000 4 O 4.646166 4.234456 4.783033 0.000000 5 N 5.422882 3.916961 5.539057 2.805679 0.000000 6 N 5.875049 5.210381 6.189694 3.065616 1.347868 7 N 7.611387 5.392685 5.444394 4.367497 2.189209 8 N 2.554512 5.226249 7.428179 2.772566 4.306368 9 N 9.348472 12.634599 13.169146 9.007427 10.026492 10 C 7.164528 5.888633 6.086207 3.978309 2.076541 11 C 6.596793 4.084857 5.053094 3.695186 1.347938 12 C 4.077742 3.013848 5.791365 2.418182 1.439206 13 C 4.024933 2.880004 4.873367 1.398279 2.478084 14 C 2.843195 2.987636 5.884553 2.433102 3.832021 15 C 3.720622 3.814953 5.626569 2.924010 5.021960 16 C 1.737441 4.190753 7.169984 2.938133 4.229731 17 C 1.715625 6.278467 9.534991 4.988665 5.865502 18 C 2.543129 6.299415 8.794450 4.084731 5.260534 19 C 8.189754 11.518368 12.268095 7.973807 9.028971 20 C 3.982401 7.579755 9.494305 4.756427 5.943394 21 C 4.703176 8.664125 10.843306 6.081192 6.940157 22 C 6.076474 9.888006 11.639340 6.962720 7.834744 23 C 6.764744 10.160030 11.227763 6.761308 7.866109 24 C 6.291135 9.255253 9.928881 5.597278 6.997819 25 C 4.975359 7.938001 8.992142 4.462499 5.985998 26 C 5.246033 2.374837 3.619986 2.348855 3.001424 27 C 6.417132 3.624644 2.345337 2.637157 3.612442 28 C 7.585729 4.080053 1.338133 4.022589 4.629879 29 C 7.818287 3.615855 2.346952 4.932853 5.117535 30 C 6.893011 2.343488 3.604925 4.785169 4.703817 31 C 5.569065 1.354865 4.063584 3.674863 3.686487 32 H 7.937790 6.963039 6.751648 4.709137 3.118306 33 H 6.803483 3.490311 4.763287 4.163741 2.137315 34 H 4.155388 4.775562 5.736648 0.973679 3.115509 35 H 2.840120 2.258942 6.215857 3.351936 4.126071 36 H 2.453452 7.187646 10.614197 6.052364 6.790283 37 H 4.428957 8.670013 11.366742 6.587202 7.205368 38 H 6.778200 10.749571 12.685031 7.987246 8.688731 39 H 7.116295 9.700284 9.772917 5.779148 7.317114 40 H 4.911386 7.320224 7.986737 3.601651 5.482462 41 H 6.564586 4.511352 2.593062 2.236672 3.702617 42 H 8.854058 4.505717 2.586273 5.975868 6.083000 43 H 7.323725 2.552212 4.506326 5.753541 5.442784 44 H 4.157783 2.306753 6.090295 3.354797 2.077656 45 H 3.481607 3.825897 6.745336 2.735511 2.035621 46 H 4.211404 4.651019 5.515129 2.569127 5.112822 47 H 3.483015 4.396537 6.601350 3.912433 5.936625 48 H 4.615546 3.492144 4.898519 3.311207 5.230148 6 7 8 9 10 6 N 0.000000 7 N 2.263741 0.000000 8 N 4.340914 6.320981 0.000000 9 N 8.993766 11.022731 7.623179 0.000000 10 C 1.320531 1.357568 5.615605 9.703276 0.000000 11 C 2.204926 1.317442 5.583232 11.158342 2.082327 12 C 2.418121 3.593583 3.334072 9.964651 3.456337 13 C 3.285382 4.348414 2.954465 9.976645 4.247204 14 C 4.581731 5.849098 2.474958 10.037665 5.682078 15 C 5.693231 6.839852 3.174203 10.358553 6.702204 16 C 4.650432 6.370695 1.302440 8.884070 5.912213 17 C 5.929052 7.971872 2.304210 7.761470 7.247714 18 C 5.119809 7.256066 1.376529 6.859451 6.414568 19 C 8.059516 10.156253 6.478429 1.161681 8.859519 20 C 5.474044 7.709509 2.457005 5.391614 6.673692 21 C 6.384373 8.647331 3.727365 4.830126 7.545543 22 C 7.092954 9.338211 4.869930 3.507944 8.133796 23 C 7.006879 9.183156 5.080954 2.591381 7.935665 24 C 6.181059 8.298676 4.239368 3.512012 7.102662 25 C 5.360872 7.520801 2.858869 4.834235 6.428988 26 C 4.036900 4.305490 4.417493 11.320929 4.632618 27 C 4.396931 4.328444 5.191098 11.507282 4.712337 28 C 5.485953 4.904786 6.542969 12.826175 5.568220 29 C 6.184621 5.422532 7.205752 13.902513 6.274830 30 C 5.934701 5.399759 6.674595 13.757958 6.214412 31 C 4.930192 4.866281 5.341826 12.531133 5.446601 32 H 2.098706 2.148578 6.223791 9.357497 1.081332 33 H 3.232995 2.146791 6.088954 12.119409 3.143457 34 H 3.106736 4.825862 1.962113 8.136267 4.194610 35 H 5.080046 6.129975 3.319085 10.934112 6.133223 36 H 6.794886 8.868521 3.346595 7.716271 8.101850 37 H 6.766378 9.002597 4.069166 5.634638 7.964539 38 H 7.927733 10.160965 5.831004 3.484726 8.940706 39 H 6.438140 8.415529 4.879782 3.492838 7.222115 40 H 4.953327 6.988159 2.505514 5.651422 5.989732 41 H 4.164138 4.335434 4.943190 10.708931 4.467995 42 H 7.130168 6.142642 8.281616 14.906829 7.097677 43 H 6.733746 6.107350 7.428113 14.661070 7.001448 44 H 3.250879 3.984329 4.060173 10.901329 4.122479 45 H 2.487565 4.185895 2.716346 9.138870 3.728471 46 H 5.559274 6.814442 2.986460 9.628200 6.538071 47 H 6.593549 7.846194 3.479497 10.549292 7.670417 48 H 6.048005 6.848162 4.177219 11.315024 6.911682 11 12 13 14 15 11 C 0.000000 12 C 2.523357 0.000000 13 C 3.324520 1.551602 0.000000 14 C 4.762125 2.547648 1.562565 0.000000 15 C 5.821607 3.911812 2.549836 1.531569 0.000000 16 C 5.412007 2.954217 2.511824 1.501184 2.480212 17 C 7.171283 4.752490 4.800172 3.910692 4.681053 18 C 6.593473 4.337185 4.250304 3.666154 4.352757 19 C 10.203157 8.888690 8.893615 8.907484 9.258915 20 C 7.271501 5.301271 5.255847 4.925324 5.481033 21 C 8.271665 6.345250 6.501748 6.139060 6.773164 22 C 9.126742 7.416718 7.563562 7.334191 7.885308 23 C 9.096717 7.601240 7.594559 7.530740 7.930684 24 C 8.192906 6.752735 6.559477 6.582264 6.864734 25 C 7.235276 5.559756 5.306676 5.221662 5.556538 26 C 3.230350 2.504450 1.521247 2.531868 2.999646 27 C 3.569542 3.558513 2.528491 3.625107 3.677176 28 C 4.230759 4.694304 3.802962 4.775228 4.685040 29 C 4.586561 5.052000 4.343663 5.124924 5.128475 30 C 4.321458 4.372187 3.842948 4.418823 4.665406 31 C 3.655835 3.097706 2.557469 3.116047 3.629316 32 H 3.125906 4.441730 5.175406 6.581230 7.545399 33 H 1.081474 2.862267 3.513061 4.834869 5.836085 34 H 4.223755 2.612062 1.920550 2.522138 3.114306 35 H 4.919372 2.756623 2.168289 1.093907 2.157348 36 H 8.097862 5.711440 5.860016 4.948309 5.682615 37 H 8.541327 6.505233 6.796489 6.307031 7.053684 38 H 9.974629 8.281782 8.528203 8.268528 8.867500 39 H 8.419330 7.207221 6.899324 7.057510 7.204960 40 H 6.669127 5.067563 4.583235 4.590274 4.777254 41 H 3.818414 3.793197 2.718151 3.868152 3.825912 42 H 5.414791 6.097574 5.427261 6.178140 6.098657 43 H 5.003787 5.053297 4.690697 5.090408 5.379549 44 H 2.758496 1.091993 2.186492 2.829951 4.238607 45 H 3.312813 1.091693 2.178350 2.733778 4.167882 46 H 5.954552 4.192796 2.757904 2.160447 1.092081 47 H 6.793827 4.714393 3.506151 2.173511 1.093150 48 H 5.798683 4.234445 2.812257 2.169787 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431662 0.000000 18 C 2.227067 1.371080 0.000000 19 C 7.731664 6.613727 5.697790 0.000000 20 C 3.591265 2.536208 1.467983 4.229944 0.000000 21 C 4.719226 3.032449 2.501730 3.717434 1.401127 22 C 5.972921 4.409457 3.771955 2.451839 2.422353 23 C 6.318616 5.208885 4.268107 1.429703 2.800246 24 C 5.531008 4.941687 3.759050 2.453558 2.421982 25 C 4.147932 3.760901 2.481826 3.719775 1.400702 26 C 3.852786 6.226975 5.739665 10.266166 6.743068 27 C 4.873223 7.233919 6.554368 10.517770 7.367979 28 C 6.129197 8.526866 7.908941 11.857317 8.750681 29 C 6.569987 8.971598 8.541918 12.893927 9.534265 30 C 5.856029 8.187061 7.939982 12.698520 9.067165 31 C 4.508421 6.820184 6.580803 11.450915 7.731658 32 H 6.688104 7.830081 6.908106 8.609541 6.949055 33 H 5.700762 7.608093 7.159753 11.135809 7.986812 34 H 2.483655 4.220057 3.198061 7.077121 3.786716 35 H 2.118810 4.259073 4.327713 9.790441 5.694034 36 H 3.491371 1.080416 2.211979 6.608622 2.937663 37 H 4.827701 2.745334 2.728009 4.583900 2.160418 38 H 6.864396 5.076672 4.648510 2.669471 3.407041 39 H 6.172509 5.881287 4.629463 2.673079 3.406291 40 H 3.761343 4.025801 2.677747 4.596303 2.148630 41 H 4.897201 7.141866 6.286075 9.762664 6.913367 42 H 7.636758 10.040808 9.621075 13.914155 10.607398 43 H 6.494964 8.736997 8.632631 13.583561 9.834451 44 H 3.382386 5.118049 4.973615 9.810406 6.076764 45 H 2.537488 3.880658 3.478459 8.048049 4.408465 46 H 2.759113 4.803170 4.191110 8.565647 5.084262 47 H 2.698234 4.504985 4.412463 9.441381 5.595721 48 H 3.433127 5.713413 5.405733 10.231590 6.524737 21 22 23 24 25 21 C 0.000000 22 C 1.384479 0.000000 23 C 2.410877 1.401177 0.000000 24 C 2.785740 2.423110 1.400176 0.000000 25 C 2.412454 2.786974 2.411581 1.385469 0.000000 26 C 8.012376 9.050544 9.006279 7.898381 6.690513 27 C 8.694970 9.599792 9.356851 8.137094 7.055589 28 C 10.078781 10.984649 10.720114 9.481129 8.423510 29 C 10.824412 11.830271 11.693956 10.511204 9.372076 30 C 10.292040 11.397661 11.423917 10.335345 9.107520 31 C 8.933517 10.062717 10.148015 9.109213 7.849432 32 H 7.725160 8.139319 7.832561 7.056834 6.583670 33 H 9.018818 9.957897 9.980668 9.055512 8.017879 34 H 5.113113 5.994009 5.829618 4.706608 3.526342 35 H 6.796890 8.064010 8.390535 7.529201 6.155502 36 H 2.933419 4.254338 5.275913 5.284183 4.286805 37 H 1.085480 2.134182 3.389827 3.870922 3.400431 38 H 2.148727 1.084827 2.155050 3.404423 3.871749 39 H 3.870566 3.404788 2.154418 1.084846 2.148793 40 H 3.393100 3.871279 3.396399 2.145427 1.084338 41 H 8.258405 9.048151 8.672854 7.400630 6.421058 42 H 11.903411 12.898273 12.734069 11.531903 10.414707 43 H 11.011308 12.169393 12.280332 11.239199 9.978780 44 H 7.040040 8.188901 8.495361 7.715822 6.487404 45 H 5.351902 6.446387 6.739972 6.016528 4.829509 46 H 6.441594 7.424838 7.300510 6.139618 4.911722 47 H 6.796852 7.949222 8.098774 7.127331 5.817189 48 H 7.832018 8.930577 8.926252 7.808756 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393966 0.000000 28 C 2.407475 1.386399 0.000000 29 C 2.822841 2.428166 1.386444 0.000000 30 C 2.442100 2.787217 2.384882 1.390766 0.000000 31 C 1.395184 2.381244 2.725466 2.394189 1.384442 32 H 5.611428 5.560502 6.391294 7.186402 7.226324 33 H 3.025478 3.438715 3.827247 3.879117 3.506219 34 H 3.193688 3.607676 4.993555 5.873729 5.631508 35 H 2.748899 4.031366 4.988088 5.037984 4.081587 36 H 7.280744 8.309401 9.597013 10.010532 9.180925 37 H 8.314241 9.136834 10.505359 11.135715 10.479114 38 H 10.029356 10.622939 12.008570 12.823963 12.345677 39 H 8.122671 8.176737 9.468911 10.593298 10.559282 40 H 5.869532 6.120225 7.468254 8.467165 8.294035 41 H 2.144721 1.082701 2.149705 3.405261 3.869816 42 H 3.906593 3.402540 2.144771 1.084040 2.166080 43 H 3.408497 3.871004 3.383729 2.166645 1.084402 44 H 2.715324 3.948734 4.877082 4.928585 4.004433 45 H 3.453034 4.474094 5.693011 6.109547 5.407924 46 H 3.321866 3.669586 4.770681 5.479687 5.253716 47 H 4.008729 4.737665 5.665642 5.992456 5.434369 48 H 2.662399 3.192077 3.949718 4.272278 3.887170 31 32 33 34 35 31 C 0.000000 32 H 6.491064 0.000000 33 H 3.052686 4.158300 0.000000 34 H 4.430652 4.821803 4.807738 0.000000 35 H 2.807425 7.106655 4.793658 3.518939 0.000000 36 H 7.816939 8.631718 8.544365 5.258512 5.204892 37 H 9.099508 8.213192 9.226523 5.648692 6.811767 38 H 10.996437 8.902460 10.811871 7.019470 8.936403 39 H 9.408833 7.083476 9.302800 4.985569 8.066569 40 H 7.092780 6.217550 7.407534 2.732873 5.606844 41 H 3.368333 5.172998 3.972762 3.164590 4.516505 42 H 3.389502 7.966229 4.643572 6.927082 6.047071 43 H 2.133468 8.032741 4.070147 6.551224 4.550108 44 H 2.775120 5.156346 2.734701 3.611916 2.594879 45 H 4.087894 4.572682 3.812866 2.518280 3.038635 46 H 4.258563 7.272526 6.121905 2.676457 3.059537 47 H 4.440120 8.506857 6.783311 3.933796 2.523790 48 H 3.086864 7.800765 5.645128 3.770147 2.476723 36 37 38 39 40 36 H 0.000000 37 H 2.314227 0.000000 38 H 4.718956 2.461907 0.000000 39 H 6.298934 4.955692 4.297985 0.000000 40 H 4.754162 4.294928 4.956068 2.478403 0.000000 41 H 8.218227 8.811888 10.093112 7.336983 5.440572 42 H 11.075775 12.219656 13.896472 11.573354 9.490645 43 H 9.680725 11.113597 13.085225 11.516766 9.208417 44 H 6.010356 7.057799 8.999532 8.227519 6.041215 45 H 4.787317 5.461680 7.270179 6.587397 4.514082 46 H 5.816357 6.880098 8.452877 6.364581 4.026008 47 H 5.398860 6.987190 8.883138 7.542888 5.150910 48 H 6.713268 8.115272 9.923547 8.071564 5.684080 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953642 2.529247 0.000000 44 H 4.433257 5.925537 4.483899 0.000000 45 H 4.548371 7.165885 6.054804 1.776237 0.000000 46 H 3.505347 6.442526 6.090075 4.754882 4.373871 47 H 4.903929 6.914380 6.016811 4.937017 4.823109 48 H 3.546450 5.176035 4.590216 4.427878 4.729102 46 47 48 46 H 0.000000 47 H 1.778294 0.000000 48 H 1.773242 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340508 0.0735317 0.0657702 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4751838828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4377696652 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000706 0.000162 -0.000330 Rot= 1.000000 -0.000010 0.000010 -0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755051 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001011 -0.000004814 0.000011571 2 9 0.000000890 -0.000004825 0.000000361 3 9 -0.000000074 0.000000189 0.000000716 4 8 0.000001597 -0.000010910 0.000011235 5 7 -0.000002050 -0.000016252 0.000009997 6 7 -0.000007232 0.000003845 -0.000017637 7 7 0.000002798 -0.000000123 0.000013467 8 7 0.000029011 -0.000006511 -0.000004772 9 7 -0.000001943 -0.000001139 0.000000031 10 6 -0.000000792 0.000007848 -0.000002627 11 6 0.000004025 -0.000007936 -0.000003387 12 6 -0.000001298 0.000007367 0.000001397 13 6 -0.000008384 0.000001479 -0.000013426 14 6 0.000007936 0.000001447 0.000004386 15 6 0.000007648 -0.000000310 0.000000037 16 6 -0.000013606 0.000001139 0.000000633 17 6 0.000000295 0.000005404 -0.000006822 18 6 -0.000013128 0.000006617 -0.000004018 19 6 0.000007028 0.000001828 0.000004067 20 6 0.000002414 -0.000001913 -0.000000464 21 6 0.000002357 -0.000001301 -0.000001275 22 6 -0.000004144 0.000000823 0.000000450 23 6 -0.000004060 -0.000001308 -0.000000762 24 6 -0.000001854 0.000000842 -0.000001280 25 6 -0.000000997 0.000002645 0.000001469 26 6 0.000002638 0.000010089 0.000003028 27 6 0.000001649 0.000001210 0.000000941 28 6 0.000002232 0.000000989 -0.000003743 29 6 -0.000004183 -0.000001190 0.000002273 30 6 0.000003751 -0.000000223 -0.000002135 31 6 -0.000000640 0.000004434 -0.000000954 32 1 -0.000003125 0.000000876 -0.000001006 33 1 -0.000004537 0.000001688 -0.000003182 34 1 0.000007160 -0.000006152 0.000003121 35 1 -0.000010461 0.000004112 -0.000003323 36 1 -0.000000867 0.000000599 -0.000005659 37 1 0.000000740 -0.000002133 -0.000000392 38 1 0.000000020 -0.000001224 -0.000000576 39 1 0.000001701 0.000000114 0.000000421 40 1 -0.000000019 0.000000769 -0.000000555 41 1 0.000002170 -0.000000665 0.000000282 42 1 0.000002207 0.000001332 -0.000000636 43 1 -0.000001047 0.000000993 -0.000000526 44 1 -0.000000664 0.000000335 -0.000000535 45 1 -0.000004050 -0.000002808 0.000008502 46 1 -0.000000444 -0.000000778 0.000000431 47 1 -0.000000264 0.000002170 0.000000004 48 1 0.000000607 0.000001332 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029011 RMS 0.000005388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019087 RMS 0.000004336 Search for a local minimum. Step number 53 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= 1.82D-08 DEPred=-2.63D-09 R=-6.91D+00 Trust test=-6.91D+00 RLast= 2.94D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00002 0.00174 0.00263 0.00346 0.00363 Eigenvalues --- 0.00594 0.00813 0.01004 0.01356 0.01456 Eigenvalues --- 0.01706 0.01816 0.01912 0.01929 0.02066 Eigenvalues --- 0.02082 0.02128 0.02142 0.02150 0.02178 Eigenvalues --- 0.02196 0.02203 0.02213 0.02221 0.02230 Eigenvalues --- 0.02243 0.02254 0.02267 0.02279 0.02322 Eigenvalues --- 0.02445 0.02515 0.02945 0.03182 0.04266 Eigenvalues --- 0.04521 0.04871 0.05076 0.05289 0.05516 Eigenvalues --- 0.05590 0.05706 0.05976 0.06440 0.06738 Eigenvalues --- 0.07609 0.08009 0.08293 0.09877 0.12185 Eigenvalues --- 0.13642 0.14651 0.14663 0.15573 0.15737 Eigenvalues --- 0.15888 0.15953 0.15971 0.15993 0.16005 Eigenvalues --- 0.16014 0.16022 0.16168 0.16744 0.17152 Eigenvalues --- 0.18982 0.19240 0.19763 0.20263 0.21871 Eigenvalues --- 0.22198 0.22507 0.22622 0.23004 0.23204 Eigenvalues --- 0.23434 0.23633 0.23849 0.24409 0.24698 Eigenvalues --- 0.24972 0.24994 0.25070 0.25524 0.25907 Eigenvalues --- 0.26412 0.27180 0.28762 0.29070 0.30314 Eigenvalues --- 0.31493 0.32398 0.32985 0.33559 0.33972 Eigenvalues --- 0.34478 0.34515 0.34638 0.34951 0.35031 Eigenvalues --- 0.35395 0.35434 0.35463 0.35504 0.35560 Eigenvalues --- 0.35700 0.35841 0.36157 0.36243 0.36819 Eigenvalues --- 0.37193 0.38539 0.40112 0.40841 0.42879 Eigenvalues --- 0.43537 0.43828 0.44828 0.45340 0.45629 Eigenvalues --- 0.46705 0.46969 0.47655 0.47925 0.48030 Eigenvalues --- 0.48176 0.48463 0.48751 0.50409 0.51788 Eigenvalues --- 0.53786 0.54650 0.54758 0.57280 0.57990 Eigenvalues --- 0.61258 0.63057 1.25587 Eigenvalue 1 is 2.38D-05 Eigenvector: D76 D75 D74 D73 D30 1 0.43263 0.42881 0.40935 0.40553 -0.15422 D31 D32 D36 D33 D13 1 -0.14386 -0.13293 -0.13029 -0.12679 -0.12632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.31700717D-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=T Rises=F RFO-DIIS coefs: 0.02857 -0.48301 1.45444 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066060 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 0.00000 -0.00000 -0.00000 -0.00001 3.28328 R2 3.24206 -0.00001 -0.00005 0.00000 -0.00005 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64236 0.00002 0.00005 -0.00001 0.00004 2.64240 R6 1.83999 0.00000 0.00001 -0.00001 0.00000 1.83999 R7 2.54710 -0.00002 -0.00004 -0.00000 -0.00004 2.54706 R8 2.54723 0.00000 0.00001 0.00000 0.00001 2.54724 R9 2.71971 -0.00001 -0.00003 -0.00000 -0.00003 2.71968 R10 2.49544 0.00000 0.00000 -0.00000 0.00000 2.49544 R11 2.56543 -0.00001 -0.00003 0.00001 -0.00002 2.56541 R12 2.48960 0.00000 0.00001 -0.00001 0.00001 2.48961 R13 2.46125 0.00001 0.00003 -0.00001 0.00003 2.46128 R14 2.60126 -0.00000 0.00002 -0.00000 0.00001 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00001 0.00001 -0.00001 2.04341 R17 2.04369 0.00001 0.00002 -0.00001 0.00001 2.04370 R18 2.93210 -0.00001 -0.00000 0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06300 0.00001 0.00002 -0.00000 0.00002 2.06302 R21 2.95282 -0.00001 -0.00003 -0.00000 -0.00003 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89425 -0.00000 -0.00001 -0.00000 -0.00001 2.89423 R24 2.83683 -0.00001 0.00001 -0.00001 0.00000 2.83683 R25 2.06718 0.00001 0.00003 -0.00000 0.00003 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00001 2.06373 R27 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04169 -0.00000 -0.00002 0.00001 -0.00001 2.04168 R31 2.77409 0.00000 0.00003 -0.00001 0.00002 2.77410 R32 2.70175 0.00001 0.00000 0.00001 0.00001 2.70176 R33 2.64775 -0.00000 0.00001 -0.00000 0.00001 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61629 -0.00000 -0.00001 0.00000 -0.00001 2.61628 R36 2.05126 -0.00000 -0.00001 0.00000 -0.00001 2.05125 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05003 -0.00000 -0.00001 0.00000 -0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 -0.00000 -0.00000 -0.00001 2.04910 R43 2.63421 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61991 0.00000 0.00001 -0.00000 0.00001 2.61992 R46 2.04601 0.00000 0.00001 -0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62817 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04922 0.00000 0.00001 -0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00001 1.56255 A2 1.86334 0.00002 0.00003 0.00001 0.00003 1.86338 A3 1.91554 -0.00000 -0.00001 0.00001 0.00000 1.91554 A4 2.10017 0.00001 0.00004 0.00000 0.00005 2.10022 A5 2.26393 -0.00000 -0.00001 -0.00002 -0.00003 2.26390 A6 1.78350 0.00000 0.00002 -0.00001 0.00001 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96243 -0.00002 -0.00003 0.00000 -0.00003 1.96240 A9 2.01405 -0.00000 -0.00001 0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92746 -0.00000 0.00000 -0.00001 -0.00001 1.92745 A13 2.14417 -0.00000 -0.00001 0.00001 -0.00000 2.14417 A14 2.21155 0.00000 0.00001 0.00000 0.00001 2.21156 A15 1.95213 -0.00002 -0.00005 0.00001 -0.00004 1.95209 A16 1.91237 0.00000 -0.00002 -0.00000 -0.00002 1.91235 A17 1.85485 0.00001 0.00005 0.00000 0.00005 1.85490 A18 1.92673 0.00000 -0.00001 -0.00001 -0.00002 1.92671 A19 1.91586 0.00000 0.00003 0.00000 0.00003 1.91590 A20 1.89999 -0.00000 0.00001 -0.00001 0.00000 1.89999 A21 1.92008 0.00001 0.00001 0.00001 0.00002 1.92010 A22 1.92684 -0.00001 -0.00002 -0.00001 -0.00003 1.92682 A23 1.86847 0.00000 0.00001 0.00000 0.00001 1.86848 A24 1.91613 -0.00001 -0.00003 -0.00001 -0.00004 1.91610 A25 1.90548 -0.00001 -0.00004 -0.00000 -0.00004 1.90543 A26 1.92626 0.00001 0.00007 0.00001 0.00008 1.92634 A27 1.93711 0.00000 -0.00001 -0.00000 -0.00001 1.93709 A28 1.92203 -0.00002 -0.00003 -0.00002 -0.00005 1.92197 A29 1.88706 0.00001 0.00004 0.00000 0.00005 1.88710 A30 1.91512 0.00001 -0.00000 0.00002 0.00002 1.91513 A31 1.90902 -0.00000 -0.00001 -0.00000 -0.00001 1.90901 A32 1.89273 0.00000 0.00001 0.00001 0.00002 1.89275 A33 1.91511 0.00000 0.00002 0.00001 0.00003 1.91514 A34 1.93204 -0.00000 -0.00003 0.00000 -0.00002 1.93201 A35 1.92710 -0.00000 -0.00002 0.00000 -0.00002 1.92707 A36 1.90125 0.00000 0.00001 -0.00000 0.00001 1.90126 A37 1.89358 0.00000 0.00002 -0.00000 0.00001 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98235 0.00001 0.00001 0.00000 0.00002 1.98236 A40 2.14001 0.00001 0.00002 -0.00000 0.00002 2.14003 A41 2.16077 -0.00002 -0.00003 -0.00000 -0.00003 2.16074 A42 1.92784 0.00001 0.00002 0.00000 0.00002 1.92787 A43 2.11167 -0.00001 -0.00006 -0.00001 -0.00007 2.11160 A44 2.24335 0.00000 0.00004 0.00001 0.00005 2.24339 A45 1.98950 0.00001 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08481 -0.00001 -0.00003 0.00000 -0.00003 2.08478 A47 2.20880 0.00000 0.00004 -0.00000 0.00003 2.20883 A48 2.11805 0.00000 0.00003 0.00000 0.00003 2.11808 A49 2.09056 -0.00000 0.00001 -0.00000 0.00000 2.09056 A50 2.07458 -0.00000 -0.00003 0.00000 -0.00003 2.07454 A51 2.10875 0.00000 0.00002 0.00000 0.00002 2.10877 A52 2.09633 -0.00000 0.00003 0.00000 0.00003 2.09636 A53 2.07790 -0.00000 -0.00005 -0.00000 -0.00005 2.07785 A54 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A57 2.09465 0.00000 0.00000 0.00000 0.00001 2.09466 A58 2.09831 0.00000 0.00001 0.00000 0.00001 2.09832 A59 2.09021 -0.00000 -0.00001 -0.00000 -0.00002 2.09020 A60 2.09315 0.00000 0.00001 0.00000 0.00001 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10128 0.00000 -0.00000 -0.00000 -0.00001 2.10127 A63 2.10750 0.00000 0.00001 0.00000 0.00002 2.10751 A64 2.07926 -0.00000 0.00001 -0.00000 0.00001 2.07927 A65 2.09641 0.00000 -0.00002 0.00000 -0.00002 2.09639 A66 2.09858 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13780 -0.00000 -0.00000 0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09383 -0.00000 -0.00001 0.00000 -0.00000 2.09382 A70 2.08493 0.00000 0.00001 0.00000 0.00001 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 -0.00000 2.13375 A75 2.06558 0.00000 0.00001 0.00000 0.00001 2.06559 A76 2.09428 -0.00000 -0.00001 -0.00000 -0.00001 2.09427 A77 2.12332 0.00000 0.00001 0.00000 0.00001 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00001 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08446 -0.00000 -0.00002 -0.00000 -0.00002 2.08444 A82 2.05298 0.00000 0.00001 0.00000 0.00001 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13965 -0.00000 -0.00002 0.00001 -0.00001 3.13964 A85 3.14452 0.00000 0.00004 -0.00000 0.00004 3.14456 D1 -0.00056 0.00000 0.00001 -0.00000 0.00001 -0.00055 D2 3.13017 0.00000 0.00008 0.00002 0.00010 3.13027 D3 0.00787 0.00000 -0.00001 -0.00000 -0.00001 0.00785 D4 -3.10846 0.00000 -0.00007 0.00001 -0.00006 -3.10852 D5 1.17173 -0.00000 -0.00009 0.00005 -0.00003 1.17170 D6 -0.94571 0.00001 -0.00005 0.00006 0.00002 -0.94569 D7 -3.04297 -0.00000 -0.00013 0.00006 -0.00007 -3.04304 D8 0.00972 0.00000 0.00004 -0.00000 0.00004 0.00975 D9 3.06945 0.00000 0.00020 -0.00001 0.00019 3.06964 D10 -0.01211 -0.00000 -0.00004 -0.00002 -0.00006 -0.01217 D11 3.13149 -0.00000 0.00000 0.00001 0.00001 3.13150 D12 -3.06182 -0.00000 -0.00023 -0.00001 -0.00024 -3.06206 D13 0.08177 -0.00000 -0.00018 0.00002 -0.00017 0.08161 D14 -1.59788 -0.00000 0.00004 0.00001 0.00005 -1.59783 D15 2.54289 0.00000 0.00010 0.00002 0.00012 2.54300 D16 0.49272 -0.00000 0.00008 0.00002 0.00010 0.49282 D17 1.44350 -0.00000 0.00024 0.00001 0.00024 1.44374 D18 -0.69892 0.00000 0.00030 0.00001 0.00031 -0.69861 D19 -2.74908 -0.00000 0.00027 0.00002 0.00029 -2.74879 D20 -0.00460 -0.00000 -0.00003 0.00002 -0.00001 -0.00461 D21 3.12964 -0.00000 0.00001 -0.00000 0.00000 3.12964 D22 -0.00232 -0.00000 0.00001 -0.00003 -0.00002 -0.00235 D23 -3.13642 -0.00000 -0.00003 -0.00001 -0.00004 -3.13646 D24 0.00850 0.00000 0.00002 0.00003 0.00005 0.00855 D25 -3.13519 -0.00000 -0.00002 -0.00000 -0.00003 -3.13522 D26 -0.00699 -0.00000 -0.00000 0.00001 0.00000 -0.00698 D27 -3.13757 -0.00000 -0.00007 -0.00001 -0.00009 -3.13765 D28 0.01340 0.00000 -0.00001 -0.00001 -0.00002 0.01338 D29 -3.14090 -0.00000 0.00004 -0.00002 0.00003 -3.14087 D30 0.88542 0.00001 0.00024 0.00003 0.00027 0.88569 D31 3.00925 -0.00000 0.00020 0.00002 0.00022 3.00947 D32 -1.16015 0.00000 0.00025 0.00002 0.00027 -1.15988 D33 3.01965 0.00000 0.00018 0.00003 0.00020 3.01985 D34 -1.13971 -0.00001 0.00014 0.00002 0.00016 -1.13955 D35 0.97408 0.00000 0.00018 0.00002 0.00020 0.97428 D36 -1.16899 0.00000 0.00020 0.00002 0.00021 -1.16878 D37 0.95484 -0.00000 0.00016 0.00001 0.00017 0.95501 D38 3.06863 0.00000 0.00020 0.00001 0.00021 3.06884 D39 -1.01897 -0.00000 0.00006 0.00001 0.00007 -1.01890 D40 1.10527 -0.00000 0.00003 0.00001 0.00004 1.10531 D41 -3.11275 -0.00000 0.00005 0.00001 0.00006 -3.11270 D42 -3.13875 -0.00000 0.00008 0.00001 0.00008 -3.13866 D43 -1.01451 0.00000 0.00005 0.00001 0.00006 -1.01445 D44 1.05065 -0.00000 0.00007 0.00001 0.00007 1.05073 D45 1.04321 0.00000 0.00010 0.00001 0.00011 1.04332 D46 -3.11573 0.00000 0.00007 0.00002 0.00009 -3.11565 D47 -1.05057 0.00000 0.00009 0.00001 0.00010 -1.05047 D48 -0.03793 -0.00000 -0.00005 -0.00002 -0.00007 -0.03800 D49 3.13876 -0.00000 -0.00006 -0.00002 -0.00008 3.13868 D50 2.04000 0.00000 -0.00005 -0.00001 -0.00007 2.03994 D51 -1.06649 0.00000 -0.00007 -0.00001 -0.00008 -1.06657 D52 -2.13557 -0.00000 -0.00007 -0.00002 -0.00009 -2.13566 D53 1.04112 -0.00000 -0.00008 -0.00002 -0.00010 1.04102 D54 0.99624 -0.00001 0.00030 -0.00006 0.00024 0.99648 D55 3.09522 -0.00001 0.00032 -0.00006 0.00026 3.09548 D56 -1.09013 -0.00001 0.00029 -0.00007 0.00022 -1.08991 D57 -1.13204 0.00001 0.00035 -0.00005 0.00031 -1.13173 D58 0.96695 0.00001 0.00037 -0.00005 0.00032 0.96727 D59 3.06477 0.00001 0.00034 -0.00005 0.00029 3.06506 D60 3.07689 0.00000 0.00035 -0.00007 0.00028 3.07718 D61 -1.10730 0.00000 0.00036 -0.00006 0.00030 -1.10701 D62 0.99052 -0.00000 0.00033 -0.00007 0.00026 0.99079 D63 2.36186 0.00000 0.00010 -0.00015 -0.00005 2.36182 D64 -0.79171 0.00000 0.00018 -0.00013 0.00005 -0.79166 D65 -1.78406 -0.00000 0.00006 -0.00016 -0.00009 -1.78415 D66 1.34555 0.00000 0.00014 -0.00013 0.00001 1.34556 D67 0.30020 0.00000 0.00006 -0.00014 -0.00008 0.30012 D68 -2.85338 0.00000 0.00014 -0.00012 0.00002 -2.85336 D69 -0.01354 -0.00000 0.00001 0.00001 0.00002 -0.01352 D70 -3.14136 0.00000 -0.00004 0.00001 -0.00003 -3.14138 D71 3.10036 -0.00000 0.00008 -0.00001 0.00007 3.10043 D72 -0.02746 -0.00000 0.00002 -0.00000 0.00002 -0.02744 D73 2.87338 0.00000 0.00116 0.00001 0.00117 2.87456 D74 -0.26865 0.00000 0.00119 0.00000 0.00119 -0.26746 D75 -0.28266 0.00000 0.00122 0.00001 0.00122 -0.28144 D76 2.85850 0.00000 0.00124 -0.00000 0.00124 2.85974 D77 3.12863 0.00000 0.00005 0.00000 0.00006 3.12869 D78 -0.03529 0.00000 0.00013 0.00000 0.00013 -0.03515 D79 -0.01253 -0.00000 0.00003 0.00001 0.00004 -0.01249 D80 3.10674 0.00000 0.00010 0.00001 0.00012 3.10686 D81 -3.13183 -0.00000 -0.00007 0.00001 -0.00007 -3.13189 D82 0.00370 0.00000 -0.00005 -0.00001 -0.00006 0.00364 D83 0.00934 -0.00000 -0.00005 -0.00000 -0.00005 0.00929 D84 -3.13832 0.00000 -0.00003 -0.00002 -0.00005 -3.13836 D85 0.00648 0.00000 0.00001 -0.00001 -0.00001 0.00647 D86 3.13767 0.00000 0.00003 -0.00001 0.00003 3.13769 D87 -3.11302 -0.00000 -0.00007 -0.00002 -0.00008 -3.11310 D88 0.01817 -0.00000 -0.00004 -0.00001 -0.00005 0.01812 D89 3.14131 -0.00000 -0.00004 0.00001 -0.00003 3.14128 D90 0.00290 -0.00000 -0.00003 0.00000 -0.00003 0.00288 D91 0.01003 -0.00000 -0.00007 0.00000 -0.00006 0.00997 D92 -3.12837 -0.00000 -0.00005 -0.00000 -0.00006 -3.12843 D93 3.13874 0.00000 0.00003 0.00000 0.00003 3.13877 D94 -0.00094 0.00000 0.00000 0.00001 0.00001 -0.00093 D95 -0.00605 -0.00000 0.00001 0.00001 0.00002 -0.00602 D96 3.13746 -0.00000 -0.00001 0.00001 0.00000 3.13746 D97 -0.00015 0.00000 0.00003 -0.00001 0.00002 -0.00014 D98 -3.13562 -0.00000 0.00001 0.00001 0.00001 -3.13561 D99 3.13951 0.00000 0.00005 -0.00001 0.00003 3.13955 D100 0.00405 0.00000 0.00003 0.00000 0.00003 0.00408 D101 -3.10972 -0.00000 -0.00003 0.00001 -0.00002 -3.10974 D102 0.01953 -0.00000 0.00000 0.00000 0.00001 0.01954 D103 -0.00143 -0.00000 -0.00001 0.00001 -0.00000 -0.00144 D104 3.12782 0.00000 0.00002 0.00000 0.00002 3.12784 D105 -0.02516 -0.00000 -0.00003 0.00000 -0.00003 -0.02519 D106 3.10743 0.00000 0.00000 -0.00001 -0.00001 3.10742 D107 -3.13264 -0.00000 -0.00004 0.00000 -0.00004 -3.13268 D108 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 -0.00007 D109 -3.14123 0.00000 0.00003 -0.00000 0.00003 -3.14120 D110 0.00204 0.00000 0.00002 -0.00000 0.00002 0.00206 D111 0.01284 -0.00000 -0.00000 0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 -0.00001 0.00000 -0.00001 -3.12708 D113 -3.14098 -0.00000 -0.00002 -0.00000 -0.00002 -3.14100 D114 -0.00155 -0.00000 -0.00004 -0.00000 -0.00004 -0.00159 D115 -0.00106 -0.00000 -0.00001 -0.00000 -0.00001 -0.00107 D116 3.13837 -0.00000 -0.00003 -0.00000 -0.00004 3.13833 D117 -0.00045 -0.00000 -0.00001 0.00000 -0.00001 -0.00046 D118 3.14120 0.00000 0.00001 0.00000 0.00001 3.14120 D119 -3.13983 0.00000 0.00001 0.00000 0.00001 -3.13982 D120 0.00181 0.00000 0.00003 0.00000 0.00003 0.00184 D121 3.13375 0.00000 0.00006 -0.00001 0.00005 3.13379 D122 0.00101 0.00000 0.00002 0.00000 0.00003 0.00103 D123 -0.00789 0.00000 0.00004 -0.00000 0.00003 -0.00786 D124 -3.14064 -0.00000 0.00001 0.00001 0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004135 0.000006 NO RMS Displacement 0.000661 0.000004 NO Predicted change in Energy=-1.966415D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989572 7.932687 6.655201 2 9 0 -2.048454 10.786304 2.831776 3 9 0 2.369619 9.510076 -0.033277 4 8 0 1.063275 8.401881 4.432488 5 7 0 1.116131 11.122868 5.115043 6 7 0 2.082060 10.826832 6.007248 7 7 0 2.796534 12.409325 4.554764 8 7 0 -0.504000 7.371622 6.474176 9 7 0 3.790311 4.335325 11.992547 10 6 0 3.063887 11.625476 5.630433 11 6 0 1.562535 12.059188 4.254243 12 6 0 -0.124556 10.393513 5.118210 13 6 0 -0.076244 9.167884 4.167963 14 6 0 -1.366531 8.305736 4.350772 15 6 0 -1.345521 7.084253 3.427073 16 6 0 -1.491292 7.859262 5.778586 17 6 0 -2.204441 7.262046 8.025268 18 6 0 -0.879860 7.033834 7.754596 19 6 0 3.001832 4.797934 11.275752 20 6 0 0.115779 6.469307 8.673843 21 6 0 -0.119541 6.405002 10.053574 22 6 0 0.820897 5.856443 10.908808 23 6 0 2.028315 5.364705 10.395352 24 6 0 2.278071 5.434349 9.019394 25 6 0 1.328966 5.981758 8.171414 26 6 0 0.036618 9.654007 2.730904 27 6 0 1.163783 9.344276 1.971487 28 6 0 1.277980 9.821959 0.674997 29 6 0 0.301329 10.612533 0.089014 30 6 0 -0.827798 10.929801 0.836435 31 6 0 -0.939397 10.449630 2.130137 32 1 0 4.007933 11.647240 6.157285 33 1 0 0.960144 12.445523 3.443396 34 1 0 0.944321 8.018638 5.319635 35 1 0 -2.230664 8.930537 4.106713 36 1 0 -2.751803 7.052589 8.932907 37 1 0 -1.038834 6.806232 10.468513 38 1 0 0.634346 5.812806 11.976582 39 1 0 3.214971 5.056733 8.623768 40 1 0 1.516927 6.032126 7.104682 41 1 0 1.949497 8.739819 2.406839 42 1 0 0.429815 10.968714 -0.926748 43 1 0 -1.624427 11.544340 0.431889 44 1 0 -0.941899 11.060903 4.837151 45 1 0 -0.279912 10.058427 6.145536 46 1 0 -0.449755 6.490527 3.621308 47 1 0 -2.227550 6.459923 3.592045 48 1 0 -1.333178 7.398118 2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862860 0.000000 3 F 8.714632 5.418178 0.000000 4 O 4.646091 4.234454 4.783062 0.000000 5 N 5.422742 3.916781 5.538730 2.805788 0.000000 6 N 5.875148 5.210221 6.189061 3.065645 1.347845 7 N 7.611251 5.392290 5.444081 4.367922 2.189210 8 N 2.554532 5.226133 7.428164 2.772413 4.306264 9 N 9.348534 12.634319 13.168784 9.007114 10.026068 10 C 7.164579 5.888354 6.085601 3.978578 2.076534 11 C 6.596536 4.084469 5.052938 3.695528 1.347943 12 C 4.077538 3.013875 5.791303 2.418213 1.439192 13 C 4.024865 2.879981 4.873373 1.398297 2.478040 14 C 2.843206 2.987571 5.884652 2.433079 3.831964 15 C 3.720693 3.814927 5.626802 2.923919 5.021891 16 C 1.737438 4.190667 7.170046 2.938065 4.229665 17 C 1.715597 6.278302 9.534978 4.988513 5.865284 18 C 2.543126 6.299270 8.794422 4.084572 5.260363 19 C 8.189816 11.518102 12.267767 7.973500 9.028566 20 C 3.982411 7.579585 9.494209 4.756226 5.943180 21 C 4.703173 8.664344 10.843521 6.081380 6.940766 22 C 6.076482 9.888131 11.639450 6.962810 7.835184 23 C 6.764795 10.159796 11.227506 6.761027 7.865760 24 C 6.291197 9.254666 9.928282 5.596578 6.996664 25 C 4.975419 7.937402 8.991603 4.461743 5.984790 26 C 5.246034 2.374825 3.619987 2.348879 3.001170 27 C 6.417173 3.624639 2.345338 2.637183 3.612147 28 C 7.585789 4.080052 1.338132 4.022618 4.629532 29 C 7.818338 3.615857 2.346953 4.932880 5.117158 30 C 6.893039 2.343497 3.604926 4.785199 4.703468 31 C 5.569059 1.354863 4.063583 3.674886 3.686204 32 H 7.937940 6.962761 6.750896 4.709383 3.118294 33 H 6.803060 3.489806 4.763478 4.164130 2.137323 34 H 4.155314 4.775575 5.736682 0.973681 3.115705 35 H 2.840147 2.258879 6.215946 3.351960 4.126025 36 H 2.453376 7.187428 10.614172 6.052204 6.790005 37 H 4.428953 8.670643 11.367318 6.587758 7.206723 38 H 6.778184 10.749910 12.685334 7.987531 8.689626 39 H 7.116370 9.699422 9.771966 5.778118 7.315345 40 H 4.911487 7.319281 7.985843 3.600301 5.480416 41 H 6.564635 4.511350 2.593061 2.236704 3.702403 42 H 8.854130 4.505729 2.586263 5.975894 6.082601 43 H 7.323747 2.552230 4.506330 5.753571 5.442446 44 H 4.157404 2.306815 6.090343 3.354828 2.077630 45 H 3.481491 3.826035 6.745253 2.735476 2.035654 46 H 4.211294 4.651118 5.515663 2.569153 5.112908 47 H 3.483194 4.396322 6.601541 3.912425 5.936563 48 H 4.615700 3.492177 4.898585 3.310928 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340991 6.321085 0.000000 9 N 8.993420 11.022599 7.623163 0.000000 10 C 1.320532 1.357557 5.615780 9.703117 0.000000 11 C 2.204911 1.317446 5.583185 11.158064 2.082322 12 C 2.418121 3.593569 3.333834 9.964153 3.456338 13 C 3.285324 4.348495 2.954344 9.976371 4.247234 14 C 4.581769 5.849116 2.474950 10.037625 5.682147 15 C 5.693199 6.839934 3.174206 10.358607 6.702267 16 C 4.650548 6.370735 1.302453 8.884074 5.912357 17 C 5.929097 7.971740 2.304212 7.761576 7.247761 18 C 5.119867 7.256081 1.376535 6.859495 6.414701 19 C 8.059202 10.156136 6.478415 1.161680 8.859391 20 C 5.474031 7.709544 2.456996 5.391648 6.673812 21 C 6.385325 8.648254 3.727499 4.830127 7.546637 22 C 7.093701 9.339019 4.870018 3.507950 8.134739 23 C 7.006653 9.183099 5.080940 2.591387 7.935623 24 C 6.179832 8.297711 4.239231 3.512031 7.101592 25 C 5.359618 7.519809 2.858688 4.834255 6.427914 26 C 4.036556 4.305273 4.417425 11.320629 4.632312 27 C 4.396427 4.328247 5.191057 11.506949 4.711916 28 C 5.485363 4.904392 6.542942 12.825829 5.567628 29 C 6.184045 5.421939 7.205717 13.902173 6.274161 30 C 5.934237 5.399143 6.674549 13.757648 6.213822 31 C 4.929854 4.865840 5.341758 12.530842 5.446188 32 H 2.098706 2.148565 6.224055 9.357443 1.081328 33 H 3.232985 2.146807 6.088827 12.119123 3.143460 34 H 3.106962 4.826370 1.961945 8.135983 4.195049 35 H 5.080113 6.129881 3.319106 10.934098 6.133244 36 H 6.794897 8.868303 3.346604 7.716488 8.101844 37 H 6.768167 9.004284 4.069452 5.634599 7.966457 38 H 7.929016 10.162308 5.831141 3.484727 8.942226 39 H 6.436125 8.413827 4.879569 3.492867 7.220198 40 H 4.951055 6.986283 2.505181 5.651427 5.987659 41 H 4.163669 4.335473 4.943161 10.708593 4.467710 42 H 7.129540 6.141962 8.281592 14.906474 7.096921 43 H 6.733311 6.106651 7.428066 14.660767 7.000837 44 H 3.250883 3.984202 4.059853 10.900776 4.122421 45 H 2.487666 4.185905 2.716089 9.138280 3.728534 46 H 5.559347 6.814830 2.986323 9.628120 6.538345 47 H 6.593621 7.846249 3.479727 10.549740 7.670545 48 H 6.047736 6.848012 4.177146 11.314914 6.911474 11 12 13 14 15 11 C 0.000000 12 C 2.523329 0.000000 13 C 3.324558 1.551602 0.000000 14 C 4.762053 2.547601 1.562548 0.000000 15 C 5.821596 3.911765 2.549804 1.531562 0.000000 16 C 5.411918 2.954063 2.511763 1.501185 2.480222 17 C 7.171005 4.752157 4.800025 3.910666 4.681106 18 C 6.593327 4.336872 4.250165 3.666143 4.352797 19 C 10.202891 8.888202 8.893350 8.907447 9.258969 20 C 7.271365 5.300913 5.255677 4.925308 5.481073 21 C 8.272330 6.345554 6.501984 6.139195 6.773103 22 C 9.127284 7.416867 7.563695 7.334283 7.885255 23 C 9.096498 7.600789 7.594321 7.530710 7.930734 24 C 8.191896 6.751679 6.558846 6.582098 6.864886 25 C 7.234220 5.558629 5.305999 5.221482 5.556721 26 C 3.230152 2.504412 1.521248 2.531923 2.999766 27 C 3.569416 3.558452 2.528495 3.625196 3.677369 28 C 4.230505 4.694244 3.802966 4.775321 4.685266 29 C 4.586129 5.051945 4.343662 5.125002 5.128694 30 C 4.320951 4.372156 3.842950 4.418881 4.665584 31 C 3.655429 3.097691 2.557468 3.116078 3.629427 32 H 3.125899 4.441731 5.175433 6.581337 7.545487 33 H 1.081481 2.862223 3.513120 4.834726 5.836058 34 H 4.224133 2.612107 1.920590 2.522133 3.114200 35 H 4.919205 2.756649 2.168320 1.093923 2.157349 36 H 8.097496 5.711052 5.859844 4.948264 5.682679 37 H 8.542706 6.506169 6.797125 6.307349 7.053597 38 H 9.975638 8.282275 8.528541 8.268687 8.867388 39 H 8.417700 7.205734 6.898395 7.057242 7.205176 40 H 6.667276 5.065791 4.582084 4.589951 4.777593 41 H 3.818488 3.793142 2.718166 3.868248 3.826084 42 H 5.414320 6.097516 5.427262 6.178230 6.098902 43 H 5.003217 5.053277 4.690700 5.090453 5.379711 44 H 2.758358 1.091995 2.186480 2.829810 4.238512 45 H 3.312800 1.091704 2.178380 2.733833 4.167886 46 H 5.954822 4.192823 2.758003 2.160458 1.092078 47 H 6.793749 4.714328 3.506116 2.173487 1.093150 48 H 5.798501 4.234339 2.812100 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227060 1.371080 0.000000 19 C 7.731670 6.613832 5.697835 0.000000 20 C 3.591262 2.536239 1.467993 4.229979 0.000000 21 C 4.719332 3.032385 2.501762 3.717440 1.401131 22 C 5.972996 4.409443 3.771985 2.451850 2.422367 23 C 6.318622 5.208976 4.268146 1.429709 2.800274 24 C 5.530925 4.941830 3.759068 2.453570 2.421993 25 C 4.147831 3.761046 2.481837 3.719790 1.400701 26 C 3.852789 6.226887 5.739576 10.265884 6.742931 27 C 4.873262 7.233870 6.554310 10.517462 7.367858 28 C 6.129247 8.526834 7.908897 11.857002 8.750573 29 C 6.570024 8.971553 8.541864 12.893618 9.534151 30 C 5.856047 8.186995 7.939913 12.698236 9.067045 31 C 4.508411 6.820088 6.580710 11.450643 7.731523 32 H 6.688323 7.830254 6.908360 8.609526 6.949311 33 H 5.700564 7.607666 7.159500 11.135525 7.986594 34 H 2.483595 4.219904 3.197892 7.076837 3.786506 35 H 2.118835 4.259064 4.327725 9.790431 5.694043 36 H 3.491325 1.080410 2.211998 6.608836 2.937747 37 H 4.827940 2.745150 2.728080 4.583872 2.160437 38 H 6.864509 5.076602 4.648537 2.669479 3.407050 39 H 6.172369 5.881466 4.629474 2.673093 3.406298 40 H 3.761162 4.026011 2.677760 4.596302 2.148630 41 H 4.897252 7.141832 6.286028 9.762350 6.913254 42 H 7.636808 10.040781 9.621033 13.913835 10.607291 43 H 6.494974 8.736925 8.632560 13.583285 9.834332 44 H 3.382106 5.117560 4.973191 9.809862 6.076319 45 H 2.537404 3.880329 3.478100 8.047469 4.408026 46 H 2.759000 4.803023 4.190972 8.565561 5.084131 47 H 2.698368 4.505264 4.412763 9.441822 5.596066 48 H 3.433133 5.713488 5.405728 10.231490 6.524691 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012610 9.050674 9.006039 7.897768 6.689897 27 C 8.695193 9.599909 9.356597 8.136471 7.054991 28 C 10.079006 10.984768 10.719861 9.480521 8.422945 29 C 10.824642 11.830396 11.693707 10.510603 9.371515 30 C 10.292282 11.397800 11.423684 10.334758 9.106957 31 C 8.933758 10.062855 10.147786 9.108623 7.848845 32 H 7.726459 8.140485 7.832646 7.055785 6.582648 33 H 9.019316 9.958300 9.980414 9.054570 8.016884 34 H 5.113297 5.994095 5.829349 4.705918 3.525546 35 H 6.797081 8.064153 8.390533 7.529041 6.155327 36 H 2.933269 4.254308 5.276100 5.284488 4.287100 37 H 1.085477 2.134141 3.389802 3.870900 3.400427 38 H 2.148722 1.084826 2.155049 3.404412 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258622 9.048263 8.672597 7.399998 6.420457 42 H 11.903643 12.898397 12.733816 11.531305 10.414161 43 H 11.011552 12.169536 12.280106 11.238626 9.978230 44 H 7.040224 8.188948 8.494848 7.714757 6.486282 45 H 5.352195 6.446488 6.739427 6.015350 4.828240 46 H 6.441304 7.424572 7.300409 6.139697 4.911838 47 H 6.796917 7.949354 8.099190 7.128011 5.817909 48 H 7.831937 8.930468 8.926165 7.808705 6.529224 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386401 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611097 5.560012 6.390600 7.185641 7.225680 33 H 3.025410 3.438854 3.827289 3.878887 3.505766 34 H 3.193726 3.607710 4.993591 5.873765 5.631549 35 H 2.748969 4.031456 4.988175 5.038055 4.081642 36 H 7.280626 8.309332 9.596960 10.010457 9.180818 37 H 8.314867 9.137430 10.505960 11.136335 10.479755 38 H 10.029690 10.623254 12.008889 12.824295 12.346027 39 H 8.121743 8.175771 9.467960 10.592367 10.558383 40 H 5.868499 6.119211 7.467315 8.466251 8.293122 41 H 2.144729 1.082703 2.149707 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166648 1.084405 44 H 2.715351 3.948763 4.877127 4.928636 4.004489 45 H 3.453036 4.474031 5.692956 6.109527 5.407959 46 H 3.322196 3.670054 4.771191 5.480161 5.254102 47 H 4.008764 4.737809 5.665791 5.992547 5.434381 48 H 2.662394 3.192088 3.949811 4.272446 3.887354 31 32 33 34 35 31 C 0.000000 32 H 6.490628 0.000000 33 H 3.052292 4.158301 0.000000 34 H 4.430690 4.822253 4.808101 0.000000 35 H 2.807466 7.106716 4.793367 3.518987 0.000000 36 H 7.816801 8.631855 8.543829 5.258357 5.204846 37 H 9.100151 8.215346 9.227664 5.649228 6.812167 38 H 10.996785 8.904265 10.812694 7.019739 8.936631 39 H 9.407941 7.081462 9.301329 4.984579 8.066293 40 H 7.091824 6.215479 7.405855 2.731392 5.606518 41 H 3.368342 5.172629 3.973099 3.164626 4.516602 42 H 3.389504 7.965353 4.643315 6.927118 6.047152 43 H 2.133472 8.032074 4.069558 6.551267 4.550145 44 H 2.775173 5.156295 2.734499 3.611924 2.594787 45 H 4.087956 4.572754 3.812811 2.518253 3.038810 46 H 4.258854 7.272816 6.122209 2.676356 3.059559 47 H 4.440076 8.507053 6.783133 3.933818 2.523653 48 H 3.086963 7.800549 5.644990 3.769892 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313664 0.000000 38 H 4.718795 2.461849 0.000000 39 H 6.299317 4.955673 4.297981 0.000000 40 H 4.754556 4.294940 4.956053 2.478379 0.000000 41 H 8.218182 8.812461 10.093414 7.335990 5.439526 42 H 11.075717 12.220276 13.896804 11.572423 9.489762 43 H 9.680604 11.114243 13.085583 11.515888 9.207539 44 H 6.009788 7.058602 8.999920 8.226062 6.039547 45 H 4.786934 5.462679 7.270644 6.585802 4.512172 46 H 5.816220 6.879745 8.452525 6.364793 4.026396 47 H 5.399158 6.987045 8.883112 7.543753 5.151965 48 H 6.713369 8.115240 9.923414 8.071516 5.684134 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529259 0.000000 44 H 4.433285 5.925591 4.483959 0.000000 45 H 4.548279 7.165859 6.054867 1.776248 0.000000 46 H 3.505804 6.443029 6.090425 4.754873 4.373841 47 H 4.904116 6.914497 6.016779 4.936822 4.823156 48 H 3.546382 5.176241 4.590431 4.427810 4.729065 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340548 0.0735359 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5094264950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4720110502 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000599 -0.000163 0.000311 Rot= 1.000000 0.000010 -0.000008 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001278 -0.000001328 -0.000000859 2 9 -0.000000301 -0.000000372 -0.000000332 3 9 0.000000590 0.000000918 0.000000479 4 8 0.000000878 0.000000064 0.000000184 5 7 -0.000000384 -0.000001285 -0.000000338 6 7 -0.000001345 0.000000605 0.000000422 7 7 -0.000000169 -0.000001477 0.000000339 8 7 0.000002024 -0.000000259 0.000000479 9 7 0.000000557 -0.000000495 0.000001336 10 6 -0.000000142 0.000002988 0.000000165 11 6 0.000000434 0.000002407 0.000002472 12 6 -0.000000549 -0.000000173 -0.000000472 13 6 -0.000001354 0.000000704 -0.000000153 14 6 0.000000857 -0.000000577 -0.000000235 15 6 0.000000363 -0.000000798 -0.000000399 16 6 -0.000003726 0.000000206 -0.000001738 17 6 -0.000000119 -0.000000401 0.000000144 18 6 -0.000001685 -0.000001201 0.000000353 19 6 -0.000000692 0.000001214 -0.000000927 20 6 0.000000070 -0.000000460 -0.000000112 21 6 -0.000000283 -0.000000104 -0.000000348 22 6 -0.000000690 -0.000000413 0.000000167 23 6 -0.000000269 -0.000000228 0.000000421 24 6 0.000000112 0.000000200 -0.000000506 25 6 0.000000251 -0.000000371 0.000000774 26 6 0.000000273 0.000000634 -0.000000566 27 6 0.000000170 0.000000632 -0.000000009 28 6 0.000000413 0.000000768 -0.000000327 29 6 0.000000403 0.000000309 0.000000304 30 6 0.000000712 -0.000000060 -0.000000189 31 6 0.000000558 0.000000055 -0.000000133 32 1 -0.000001126 0.000000620 0.000000782 33 1 -0.000000690 0.000000156 0.000000332 34 1 0.000000097 -0.000000013 0.000000634 35 1 -0.000000002 -0.000000666 -0.000000283 36 1 0.000000320 -0.000000760 -0.000001226 37 1 -0.000000466 -0.000000648 -0.000000499 38 1 -0.000000448 -0.000000507 -0.000000134 39 1 0.000000274 0.000000493 0.000000386 40 1 0.000000393 0.000000274 -0.000000294 41 1 0.000000742 0.000000360 0.000000500 42 1 0.000000569 0.000000452 0.000000346 43 1 0.000000200 -0.000000053 -0.000000163 44 1 -0.000000225 -0.000000339 -0.000000121 45 1 -0.000000420 -0.000000513 0.000000528 46 1 0.000000842 -0.000000182 -0.000000336 47 1 0.000000859 -0.000000296 -0.000000616 48 1 0.000000848 -0.000000079 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003726 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002332 RMS 0.000000382 Search for a local minimum. Step number 54 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.99D-08 DEPred=-1.97D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.76D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00163 0.00194 0.00290 0.00349 0.00384 Eigenvalues --- 0.00540 0.00872 0.01028 0.01388 0.01510 Eigenvalues --- 0.01745 0.01774 0.01824 0.01924 0.02054 Eigenvalues --- 0.02083 0.02130 0.02143 0.02154 0.02177 Eigenvalues --- 0.02202 0.02209 0.02215 0.02220 0.02233 Eigenvalues --- 0.02249 0.02255 0.02271 0.02284 0.02326 Eigenvalues --- 0.02419 0.02517 0.03294 0.03865 0.04272 Eigenvalues --- 0.04641 0.04994 0.05210 0.05338 0.05531 Eigenvalues --- 0.05607 0.05758 0.06319 0.06619 0.07101 Eigenvalues --- 0.07734 0.07820 0.08251 0.09721 0.12324 Eigenvalues --- 0.12883 0.14713 0.14974 0.15604 0.15766 Eigenvalues --- 0.15846 0.15950 0.15973 0.15986 0.15992 Eigenvalues --- 0.16011 0.16017 0.16182 0.16336 0.16978 Eigenvalues --- 0.18551 0.19090 0.19792 0.20952 0.21692 Eigenvalues --- 0.22077 0.22425 0.22568 0.22891 0.23211 Eigenvalues --- 0.23524 0.23802 0.24101 0.24364 0.24663 Eigenvalues --- 0.25005 0.25061 0.25362 0.25627 0.25981 Eigenvalues --- 0.26666 0.27273 0.29080 0.29484 0.29899 Eigenvalues --- 0.31292 0.32547 0.33030 0.33874 0.34392 Eigenvalues --- 0.34484 0.34618 0.34848 0.35044 0.35325 Eigenvalues --- 0.35394 0.35453 0.35509 0.35535 0.35635 Eigenvalues --- 0.35781 0.35896 0.36188 0.36398 0.37098 Eigenvalues --- 0.37830 0.39202 0.40665 0.41274 0.43048 Eigenvalues --- 0.43803 0.44164 0.44961 0.45257 0.45637 Eigenvalues --- 0.46744 0.47095 0.47514 0.47949 0.48014 Eigenvalues --- 0.48225 0.49069 0.49697 0.50964 0.52028 Eigenvalues --- 0.53793 0.54559 0.55128 0.57528 0.59390 Eigenvalues --- 0.61399 0.63277 1.26826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.16365624D-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=F Rises=F RFO-DIIS coefs: 1.03265 -0.03265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00001 0.00001 2.93211 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 -0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56255 0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 0.00000 -0.00001 -0.00001 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10023 A5 2.26390 0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 -0.00000 0.00001 0.00001 1.95210 A16 1.91235 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92010 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92682 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 0.00000 -0.00000 0.00001 0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00001 1.92635 A27 1.93709 0.00000 -0.00000 0.00000 0.00000 1.93710 A28 1.92197 0.00000 -0.00000 0.00001 0.00001 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 -0.00000 0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 -0.00000 -0.00000 -0.00000 2.11159 A44 2.24339 -0.00000 0.00000 -0.00000 0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 -0.00000 0.00000 -0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07785 0.00000 -0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10751 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 -0.00000 2.10436 A72 2.07358 0.00000 -0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 A76 2.09427 0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 -0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13964 -0.00000 -0.00000 -0.00001 -0.00001 3.13963 A85 3.14456 0.00000 0.00000 0.00001 0.00001 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00001 -0.00054 D2 3.13027 0.00000 0.00000 -0.00001 -0.00000 3.13026 D3 0.00785 -0.00000 -0.00000 -0.00001 -0.00001 0.00784 D4 -3.10852 -0.00000 -0.00000 -0.00000 -0.00001 -3.10852 D5 1.17170 0.00000 -0.00000 -0.00000 -0.00000 1.17170 D6 -0.94569 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 -0.00000 0.00000 -0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13379 0.00000 0.00000 0.00001 0.00001 3.13381 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00786 D124 -3.14063 -0.00000 0.00000 -0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.225731D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932669 6.655205 2 9 0 -2.048451 10.786329 2.831761 3 9 0 2.369585 9.510017 -0.033310 4 8 0 1.063257 8.401872 4.432470 5 7 0 1.116161 11.122845 5.115050 6 7 0 2.082052 10.826814 6.007295 7 7 0 2.796593 12.409290 4.554827 8 7 0 -0.504008 7.371634 6.474178 9 7 0 3.790340 4.335378 11.992553 10 6 0 3.063898 11.625452 5.630514 11 6 0 1.562600 12.059164 4.254266 12 6 0 -0.124547 10.393522 5.118193 13 6 0 -0.076257 9.167885 4.167950 14 6 0 -1.366549 8.305745 4.350774 15 6 0 -1.345563 7.084261 3.427073 16 6 0 -1.491306 7.859269 5.778589 17 6 0 -2.204448 7.262035 8.025270 18 6 0 -0.879866 7.033831 7.754597 19 6 0 3.001864 4.797978 11.275749 20 6 0 0.115781 6.469310 8.673841 21 6 0 -0.119565 6.404936 10.053564 22 6 0 0.820881 5.856388 10.908798 23 6 0 2.028336 5.364733 10.395350 24 6 0 2.278118 5.434444 9.019400 25 6 0 1.329004 5.981839 8.171420 26 6 0 0.036604 9.654003 2.730885 27 6 0 1.163759 9.344247 1.971463 28 6 0 1.277958 9.821925 0.674970 29 6 0 0.301321 10.612518 0.088992 30 6 0 -0.827796 10.929810 0.836418 31 6 0 -0.939398 10.449643 2.130122 32 1 0 4.007924 11.647213 6.157402 33 1 0 0.960241 12.445496 3.443394 34 1 0 0.944302 8.018640 5.319622 35 1 0 -2.230680 8.930554 4.106725 36 1 0 -2.751808 7.052573 8.932907 37 1 0 -1.038888 6.806099 10.468501 38 1 0 0.634308 5.812695 11.976566 39 1 0 3.215047 5.056892 8.623780 40 1 0 1.516987 6.032256 7.104695 41 1 0 1.949463 8.739775 2.406812 42 1 0 0.429810 10.968696 -0.926771 43 1 0 -1.624415 11.544363 0.431875 44 1 0 -0.941864 11.060936 4.837119 45 1 0 -0.279931 10.058443 6.145518 46 1 0 -0.449804 6.490521 3.621301 47 1 0 -2.227600 6.459945 3.592050 48 1 0 -1.333224 7.398128 2.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862903 0.000000 3 F 8.714642 5.418178 0.000000 4 O 4.646099 4.234458 4.783061 0.000000 5 N 5.422772 3.916812 5.538763 2.805782 0.000000 6 N 5.875149 5.210250 6.189147 3.065675 1.347843 7 N 7.611280 5.392347 5.444182 4.367932 2.189210 8 N 2.554531 5.226151 7.428165 2.772414 4.306247 9 N 9.348539 12.634333 13.168783 9.007120 10.026016 10 C 7.164586 5.888400 6.085724 3.978610 2.076535 11 C 6.596580 4.084522 5.052987 3.695523 1.347943 12 C 4.077579 3.013881 5.791309 2.418215 1.439193 13 C 4.024882 2.879985 4.873375 1.398299 2.478049 14 C 2.843209 2.987589 5.884655 2.433078 3.831973 15 C 3.720678 3.814938 5.626800 2.923925 5.021903 16 C 1.737437 4.190690 7.170050 2.938068 4.229669 17 C 1.715596 6.278337 9.534984 4.988520 5.865294 18 C 2.543126 6.299297 8.794426 4.084579 5.260359 19 C 8.189822 11.518115 12.267760 7.973501 9.028513 20 C 3.982414 7.579608 9.494210 4.756231 5.943159 21 C 4.703173 8.664390 10.843544 6.081408 6.940794 22 C 6.076483 9.888170 11.639468 6.962834 7.835195 23 C 6.764800 10.159812 11.227502 6.761030 7.865716 24 C 6.291204 9.254661 9.928254 5.596556 6.996571 25 C 4.975426 7.937398 8.991577 4.461718 5.984701 26 C 5.246056 2.374825 3.619988 2.348880 3.001196 27 C 6.417185 3.624639 2.345338 2.637182 3.612176 28 C 7.585805 4.080052 1.338132 4.022618 4.629566 29 C 7.818363 3.615857 2.346952 4.932880 5.117192 30 C 6.893073 2.343497 3.604925 4.785200 4.703500 31 C 5.569093 1.354863 4.063583 3.674888 3.686234 32 H 7.937933 6.962807 6.751050 4.709426 3.118293 33 H 6.803122 3.489865 4.763481 4.164106 2.137323 34 H 4.155315 4.775576 5.736683 0.973682 3.115682 35 H 2.840152 2.258903 6.215956 3.351960 4.126040 36 H 2.453372 7.187463 10.614177 6.052211 6.790017 37 H 4.428951 8.670712 11.367361 6.587805 7.206800 38 H 6.778184 10.749962 12.685366 7.987566 8.689665 39 H 7.116378 9.699399 9.771916 5.778076 7.315210 40 H 4.911498 7.319257 7.985792 3.600241 5.480278 41 H 6.564638 4.511351 2.593062 2.236701 3.702428 42 H 8.854156 4.505730 2.586260 5.975894 6.082634 43 H 7.323787 2.552229 4.506329 5.753572 5.442477 44 H 4.157482 2.306817 6.090331 3.354829 2.077629 45 H 3.481512 3.826025 6.745267 2.735492 2.035654 46 H 4.211277 4.651130 5.515659 2.569165 5.112920 47 H 3.483168 4.396332 6.601537 3.912432 5.936573 48 H 4.615688 3.492180 4.898582 3.310930 5.229930 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340962 6.321064 0.000000 9 N 8.993348 11.022494 7.623171 0.000000 10 C 1.320533 1.357556 5.615753 9.703012 0.000000 11 C 2.204910 1.317446 5.583173 11.157992 2.082321 12 C 2.418124 3.593572 3.333841 9.964150 3.456342 13 C 3.285351 4.348523 2.954349 9.976378 4.247270 14 C 4.581779 5.849142 2.474952 10.037634 5.682169 15 C 5.693223 6.839972 3.174216 10.358635 6.702306 16 C 4.650539 6.370743 1.302455 8.884084 5.912355 17 C 5.929077 7.971738 2.304212 7.761581 7.247739 18 C 5.119838 7.256062 1.376536 6.859501 6.414669 19 C 8.059127 10.156033 6.478420 1.161681 8.859285 20 C 5.473986 7.709500 2.456999 5.391651 6.673756 21 C 6.385329 8.648258 3.727507 4.830125 7.546628 22 C 7.093689 9.339000 4.870026 3.507946 8.134710 23 C 7.006586 9.183012 5.080945 2.591387 7.935531 24 C 6.179715 8.297572 4.239231 3.512037 7.101449 25 C 5.359506 7.519687 2.858687 4.834260 6.427786 26 C 4.036607 4.305335 4.417433 11.320636 4.632382 27 C 4.396499 4.328326 5.191060 11.506953 4.712014 28 C 5.485440 4.904488 6.542946 12.825832 5.567738 29 C 6.184111 5.422034 7.205726 13.902177 6.274259 30 C 5.934289 5.399224 6.674563 13.757654 6.213899 31 C 4.929898 4.865906 5.341772 12.530851 5.446251 32 H 2.098706 2.148565 6.224022 9.357311 1.081328 33 H 3.232983 2.146808 6.088822 12.119059 3.143460 34 H 3.106962 4.826355 1.961942 8.135991 4.195049 35 H 5.080121 6.129916 3.319106 10.934103 6.133267 36 H 6.794873 8.868300 3.346603 7.716494 8.101817 37 H 6.768218 9.004344 4.069464 5.634593 7.966500 38 H 7.929032 10.162320 5.831151 3.484719 8.942227 39 H 6.435967 8.413634 4.879568 3.492875 7.220004 40 H 4.950896 6.986114 2.505176 5.651432 5.987485 41 H 4.163747 4.335544 4.943157 10.708594 4.467813 42 H 7.129607 6.142059 8.281601 14.906475 7.097023 43 H 6.733356 6.106729 7.428082 14.660775 7.000907 44 H 3.250876 3.984195 4.059881 10.900786 4.122412 45 H 2.487662 4.185902 2.716095 9.138293 3.728530 46 H 5.559379 6.814865 2.986337 9.628153 6.538390 47 H 6.593637 7.846283 3.479743 10.549779 7.670576 48 H 6.047768 6.848061 4.177154 11.314940 6.911527 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.324575 1.551606 0.000000 14 C 4.762077 2.547609 1.562550 0.000000 15 C 5.821625 3.911774 2.549809 1.531564 0.000000 16 C 5.411933 2.954080 2.511772 1.501186 2.480223 17 C 7.171023 4.752188 4.800039 3.910668 4.681100 18 C 6.593325 4.336895 4.250178 3.666147 4.352801 19 C 10.202820 8.888197 8.893353 8.907454 9.258992 20 C 7.271341 5.300927 5.255687 4.925313 5.481083 21 C 8.272354 6.345608 6.502017 6.139207 6.773104 22 C 9.127287 7.416908 7.563723 7.334294 7.885262 23 C 9.096441 7.600790 7.594326 7.530717 7.930754 24 C 8.191788 6.751642 6.558829 6.582099 6.864917 25 C 7.234124 5.558593 5.305980 5.221483 5.556750 26 C 3.230194 2.504415 1.521250 2.531931 2.999773 27 C 3.569459 3.558458 2.528498 3.625199 3.677368 28 C 4.230558 4.694249 3.802970 4.775328 4.685268 29 C 4.586187 5.051948 4.343665 5.125015 5.128704 30 C 4.321008 4.372157 3.842953 4.418899 4.665600 31 C 3.655481 3.097693 2.557471 3.116096 3.629442 32 H 3.125898 4.441735 5.175473 6.581357 7.545532 33 H 1.081481 2.862222 3.513124 4.834752 5.836080 34 H 4.224111 2.612102 1.920587 2.522127 3.114208 35 H 4.919242 2.756654 2.168320 1.093924 2.157349 36 H 8.097515 5.711084 5.859858 4.948265 5.682670 37 H 8.542784 6.506260 6.797178 6.307367 7.053590 38 H 9.975671 8.282337 8.528581 8.268702 8.867390 39 H 8.417544 7.205667 6.898359 7.057240 7.205217 40 H 6.667132 5.065715 4.582038 4.589947 4.777637 41 H 3.818520 3.793150 2.718167 3.868243 3.826076 42 H 5.414377 6.097518 5.427265 6.178244 6.098913 43 H 5.003275 5.053278 4.690703 5.090472 5.379728 44 H 2.758354 1.091994 2.186483 2.829835 4.238532 45 H 3.312799 1.091705 2.178383 2.733824 4.167886 46 H 5.954846 4.192838 2.758013 2.160460 1.092078 47 H 6.793777 4.714337 3.506120 2.173488 1.093150 48 H 5.798535 4.234343 2.812099 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731678 6.613839 5.697840 0.000000 20 C 3.591267 2.536241 1.467994 4.229982 0.000000 21 C 4.719340 3.032381 2.501763 3.717440 1.401131 22 C 5.973004 4.409443 3.771988 2.451850 2.422368 23 C 6.318629 5.208982 4.268150 1.429710 2.800276 24 C 5.530930 4.941839 3.759073 2.453571 2.421995 25 C 4.147834 3.761056 2.481841 3.719791 1.400701 26 C 3.852801 6.226903 5.739590 10.265887 6.742942 27 C 4.873268 7.233879 6.554317 10.517459 7.367863 28 C 6.129255 8.526845 7.908906 11.856999 8.750579 29 C 6.570038 8.971572 8.541879 12.893616 9.534161 30 C 5.856067 8.187022 7.939934 12.698239 9.067061 31 C 4.508431 6.820115 6.580732 11.450649 7.731541 32 H 6.688314 7.830215 6.908315 8.609393 6.949238 33 H 5.700587 7.607700 7.159510 11.135463 7.986581 34 H 2.483593 4.219905 3.197896 7.076840 3.786509 35 H 2.118833 4.259065 4.327728 9.790434 5.694045 36 H 3.491324 1.080409 2.211997 6.608846 2.937750 37 H 4.827952 2.745139 2.728081 4.583871 2.160437 38 H 6.864519 5.076599 4.648539 2.669479 3.407052 39 H 6.172372 5.881478 4.629479 2.673093 3.406299 40 H 3.761165 4.026027 2.677766 4.596302 2.148631 41 H 4.897250 7.141832 6.286028 9.762344 6.913252 42 H 7.636824 10.040801 9.621048 13.913832 10.607301 43 H 6.494997 8.736956 8.632584 13.583290 9.834351 44 H 3.382148 5.117624 4.973238 9.809872 6.076354 45 H 2.537407 3.880352 3.478123 8.047480 4.408047 46 H 2.759001 4.803015 4.190975 8.565588 5.084143 47 H 2.698368 4.505255 4.412768 9.441856 5.596081 48 H 3.433133 5.713483 5.405732 10.231511 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012643 9.050703 9.006045 7.897751 6.689881 27 C 8.695220 9.599932 9.356597 8.136448 7.054968 28 C 10.079034 10.984791 10.719861 9.480497 8.422923 29 C 10.824675 11.830423 11.693710 10.510584 9.371498 30 C 10.292320 11.397832 11.423692 10.334744 9.106945 31 C 8.933797 10.062889 10.147796 9.108611 7.848835 32 H 7.726430 8.140434 7.832530 7.055619 6.582503 33 H 9.019352 9.958314 9.980367 9.054474 8.016800 34 H 5.113322 5.994118 5.829353 4.705899 3.525522 35 H 6.797092 8.064162 8.390536 7.529038 6.155324 36 H 2.933259 4.254304 5.276108 5.284503 4.287115 37 H 1.085477 2.134140 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404411 3.871737 39 H 3.870547 3.404780 2.154416 1.084848 2.148793 40 H 3.393084 3.871264 3.396391 2.145412 1.084335 41 H 8.258643 9.048281 8.672593 7.399969 6.420428 42 H 11.903675 12.898423 12.733818 11.531284 10.414143 43 H 11.011594 12.169570 12.280116 11.238615 9.978222 44 H 7.040300 8.189009 8.494866 7.714737 6.486265 45 H 5.352258 6.446541 6.739442 6.015329 4.828214 46 H 6.441304 7.424579 7.300433 6.139734 4.911874 47 H 6.796911 7.949359 8.099220 7.128062 5.817959 48 H 7.831940 8.930476 8.926183 7.808730 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611174 5.560127 6.390731 7.185756 7.225767 33 H 3.025426 3.438857 3.827302 3.878916 3.505809 34 H 3.193726 3.607710 4.993592 5.873766 5.631550 35 H 2.748980 4.031464 4.988189 5.038076 4.081668 36 H 7.280642 8.309341 9.596971 10.010476 9.180845 37 H 8.314922 9.137478 10.506009 11.136390 10.479817 38 H 10.029731 10.623289 12.008925 12.824336 12.346072 39 H 8.121707 8.175728 9.467916 10.592327 10.558349 40 H 5.868458 6.119161 7.467268 8.466212 8.293090 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906594 3.402539 2.144764 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166648 1.084405 44 H 2.715342 3.948754 4.877115 4.928620 4.004474 45 H 3.453040 4.474042 5.692966 6.109530 5.407955 46 H 3.322205 3.670055 4.771192 5.480169 5.254115 47 H 4.008769 4.737807 5.665793 5.992556 5.434395 48 H 2.662395 3.192084 3.949812 4.272454 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490698 0.000000 33 H 3.052334 4.158301 0.000000 34 H 4.430691 4.822260 4.808070 0.000000 35 H 2.807490 7.106735 4.793412 3.518980 0.000000 36 H 7.816828 8.631808 8.543868 5.258359 5.204846 37 H 9.100213 8.215368 9.227754 5.649269 6.812185 38 H 10.996831 8.904244 10.812738 7.019771 8.936643 39 H 9.407910 7.081243 9.301183 4.984545 8.066286 40 H 7.091792 6.215293 7.405723 2.731332 5.606511 41 H 3.368342 5.172754 3.973088 3.164625 4.516603 42 H 3.389504 7.965475 4.643343 6.927118 6.047174 43 H 2.133472 8.032153 4.069611 6.551267 4.550173 44 H 2.775161 5.156284 2.734498 3.611925 2.594813 45 H 4.087951 4.572748 3.812810 2.518263 3.038788 46 H 4.258868 7.272868 6.122222 2.676373 3.059561 47 H 4.440089 8.507087 6.783159 3.933827 2.523650 48 H 3.086972 7.800609 5.645014 3.769896 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313632 0.000000 38 H 4.718785 2.461848 0.000000 39 H 6.299337 4.955671 4.297979 0.000000 40 H 4.754578 4.294941 4.956052 2.478378 0.000000 41 H 8.218182 8.812501 10.093445 7.335940 5.439467 42 H 11.075737 12.220332 13.896844 11.572380 9.489723 43 H 9.680637 11.114308 13.085631 11.515857 9.207511 44 H 6.009854 7.058719 9.000003 8.226011 6.039493 45 H 4.786958 5.462777 7.270717 6.585754 4.512108 46 H 5.816209 6.879735 8.452527 6.364843 4.026452 47 H 5.399144 6.987019 8.883105 7.543823 5.152041 48 H 6.713361 8.115236 9.923418 8.071550 5.684168 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529260 0.000000 44 H 4.433279 5.925574 4.483944 0.000000 45 H 4.548298 7.165861 6.054859 1.776248 0.000000 46 H 3.505796 6.443037 6.090440 4.754895 4.373854 47 H 4.904107 6.914507 6.016797 4.936845 4.823153 48 H 3.546372 5.176251 4.590445 4.427818 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340527 0.0735360 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5050700286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4676547879 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000027 -0.000018 0.000024 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000949 -0.000000428 -0.000001213 2 9 0.000000287 -0.000000419 -0.000000135 3 9 0.000000862 0.000000809 0.000000427 4 8 0.000000014 0.000000370 0.000001222 5 7 -0.000001733 -0.000000123 -0.000000692 6 7 -0.000000842 -0.000000056 0.000001143 7 7 -0.000001027 0.000000196 0.000000608 8 7 0.000000661 -0.000000006 0.000000123 9 7 0.000000336 0.000000079 0.000000494 10 6 -0.000000014 0.000001173 0.000000076 11 6 0.000000233 0.000000821 0.000000937 12 6 -0.000000466 -0.000001412 -0.000000257 13 6 0.000000158 0.000001149 0.000000018 14 6 0.000000059 0.000000530 -0.000000783 15 6 0.000000805 0.000000234 -0.000000118 16 6 -0.000001174 -0.000000750 -0.000000702 17 6 -0.000000515 -0.000001281 -0.000000014 18 6 0.000000155 -0.000000316 -0.000000364 19 6 -0.000001190 0.000000542 -0.000000036 20 6 -0.000000218 -0.000000465 -0.000000312 21 6 -0.000000411 -0.000000109 -0.000000083 22 6 -0.000000391 -0.000000397 -0.000000070 23 6 0.000000269 -0.000000088 0.000000049 24 6 -0.000000039 0.000000273 -0.000000068 25 6 0.000000164 -0.000000254 0.000000341 26 6 0.000000006 0.000000186 0.000000141 27 6 0.000000454 0.000000604 -0.000000064 28 6 0.000000377 0.000000610 0.000000530 29 6 0.000000429 0.000000495 0.000000130 30 6 0.000000354 -0.000000112 0.000000025 31 6 -0.000000060 -0.000000247 -0.000000002 32 1 -0.000000931 0.000000652 0.000000869 33 1 -0.000000502 0.000000158 0.000000427 34 1 0.000000616 -0.000000203 0.000000120 35 1 0.000000194 -0.000000689 -0.000000538 36 1 -0.000000005 -0.000000908 -0.000000850 37 1 -0.000000522 -0.000000580 -0.000000375 38 1 -0.000000614 -0.000000354 -0.000000111 39 1 0.000000163 0.000000460 0.000000203 40 1 0.000000299 0.000000352 -0.000000354 41 1 0.000000550 0.000000585 0.000000360 42 1 0.000000437 0.000000464 0.000000320 43 1 0.000000290 -0.000000106 -0.000000128 44 1 -0.000000612 -0.000000460 -0.000000157 45 1 -0.000000275 -0.000000329 0.000000018 46 1 0.000000871 -0.000000097 -0.000000211 47 1 0.000000692 -0.000000466 -0.000000492 48 1 0.000000855 -0.000000089 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001733 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002216 RMS 0.000000307 Search for a local minimum. Step number 55 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -3.82D-11 DEPred=-1.23D-10 R= 3.12D-01 Trust test= 3.12D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00198 0.00262 0.00301 0.00345 0.00422 Eigenvalues --- 0.00729 0.00932 0.01039 0.01392 0.01538 Eigenvalues --- 0.01808 0.01856 0.01893 0.02012 0.02059 Eigenvalues --- 0.02084 0.02132 0.02144 0.02153 0.02179 Eigenvalues --- 0.02202 0.02209 0.02217 0.02222 0.02237 Eigenvalues --- 0.02248 0.02257 0.02275 0.02302 0.02338 Eigenvalues --- 0.02411 0.02515 0.03220 0.03926 0.04543 Eigenvalues --- 0.04669 0.05079 0.05218 0.05398 0.05544 Eigenvalues --- 0.05635 0.05785 0.06364 0.06714 0.07114 Eigenvalues --- 0.08003 0.08102 0.08377 0.09887 0.12377 Eigenvalues --- 0.13956 0.14952 0.15152 0.15635 0.15761 Eigenvalues --- 0.15867 0.15962 0.15972 0.15991 0.15999 Eigenvalues --- 0.16011 0.16015 0.16202 0.16761 0.17507 Eigenvalues --- 0.18945 0.19247 0.19991 0.21075 0.21757 Eigenvalues --- 0.22066 0.22465 0.22810 0.22920 0.23492 Eigenvalues --- 0.23714 0.24019 0.24109 0.24638 0.24821 Eigenvalues --- 0.25045 0.25077 0.25403 0.25786 0.26046 Eigenvalues --- 0.26796 0.27312 0.29075 0.29846 0.30976 Eigenvalues --- 0.32527 0.32842 0.33009 0.33959 0.34481 Eigenvalues --- 0.34502 0.34627 0.34900 0.35015 0.35386 Eigenvalues --- 0.35396 0.35452 0.35512 0.35537 0.35786 Eigenvalues --- 0.35862 0.35967 0.36280 0.36562 0.37302 Eigenvalues --- 0.39128 0.40075 0.40888 0.41133 0.43026 Eigenvalues --- 0.43937 0.44176 0.45039 0.45399 0.45630 Eigenvalues --- 0.46744 0.47030 0.47616 0.47788 0.48210 Eigenvalues --- 0.48303 0.49117 0.49799 0.51031 0.52048 Eigenvalues --- 0.53725 0.54566 0.55081 0.57517 0.58672 Eigenvalues --- 0.61349 0.63228 1.27011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.14556936D-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= 1.98046914D-03 Quartic linear search produced a step of -0.40274. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00001 -0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 -0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 -0.00000 2.70176 R33 2.64775 0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10023 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 -0.00000 2.21157 A15 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 0.00000 1.91590 A20 1.89999 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.672731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932657 6.655191 2 9 0 -2.048454 10.786322 2.831782 3 9 0 2.369588 9.510063 -0.033303 4 8 0 1.063262 8.401868 4.432473 5 7 0 1.116154 11.122838 5.115051 6 7 0 2.082061 10.826796 6.007277 7 7 0 2.796588 12.409270 4.554800 8 7 0 -0.504007 7.371627 6.474173 9 7 0 3.790331 4.335389 11.992561 10 6 0 3.063908 11.625426 5.630478 11 6 0 1.562586 12.059158 4.254263 12 6 0 -0.124548 10.393506 5.118205 13 6 0 -0.076254 9.167879 4.167953 14 6 0 -1.366543 8.305736 4.350766 15 6 0 -1.345543 7.084253 3.427065 16 6 0 -1.491305 7.859256 5.778579 17 6 0 -2.204451 7.262027 8.025260 18 6 0 -0.879868 7.033828 7.754591 19 6 0 3.001852 4.797989 11.275760 20 6 0 0.115778 6.469313 8.673840 21 6 0 -0.119560 6.404971 10.053566 22 6 0 0.820882 5.856425 10.908803 23 6 0 2.028327 5.364742 10.395356 24 6 0 2.278102 5.434425 9.019403 25 6 0 1.328990 5.981817 8.171420 26 6 0 0.036606 9.654007 2.730893 27 6 0 1.163764 9.344267 1.971468 28 6 0 1.277959 9.821955 0.674979 29 6 0 0.301313 10.612544 0.089008 30 6 0 -0.827805 10.929821 0.836437 31 6 0 -0.939403 10.449644 2.130137 32 1 0 4.007944 11.647175 6.157347 33 1 0 0.960215 12.445497 3.443404 34 1 0 0.944310 8.018633 5.319624 35 1 0 -2.230676 8.930538 4.106711 36 1 0 -2.751811 7.052564 8.932897 37 1 0 -1.038874 6.806159 10.468499 38 1 0 0.634316 5.812757 11.976574 39 1 0 3.215023 5.056853 8.623784 40 1 0 1.516967 6.032215 7.104692 41 1 0 1.949473 8.739798 2.406814 42 1 0 0.429797 10.968730 -0.926753 43 1 0 -1.624429 11.544371 0.431898 44 1 0 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6.278313 9.534985 4.988517 5.865288 18 C 2.543125 6.299274 8.794430 4.084575 5.260350 19 C 8.189818 11.518094 12.267775 7.973497 9.028506 20 C 3.982411 7.579585 9.494217 4.756226 5.943150 21 C 4.703171 8.664354 10.843541 6.081394 6.940763 22 C 6.076481 9.888137 11.639470 6.962821 7.835168 23 C 6.764797 10.159790 11.227514 6.761025 7.865708 24 C 6.291200 9.254650 9.928277 5.596560 6.996581 25 C 4.975422 7.937388 8.991598 4.461724 5.984713 26 C 5.246045 2.374825 3.619987 2.348882 3.001182 27 C 6.417180 3.624639 2.345338 2.637188 3.612159 28 C 7.585796 4.080052 1.338132 4.022624 4.629548 29 C 7.818348 3.615856 2.346953 4.932884 5.117174 30 C 6.893053 2.343497 3.604925 4.785202 4.703485 31 C 5.569074 1.354863 4.063583 3.674889 3.686220 32 H 7.937941 6.962788 6.750971 4.709391 3.118294 33 H 6.803104 3.489847 4.763465 4.164110 2.137322 34 H 4.155318 4.775573 5.736690 0.973682 3.115681 35 H 2.840151 2.258890 6.215947 3.351961 4.126039 36 H 2.453374 7.187438 10.614178 6.052208 6.790010 37 H 4.428950 8.670663 11.367347 6.587783 7.206753 38 H 6.778183 10.749922 12.685361 7.987550 8.689628 39 H 7.116374 9.699397 9.771950 5.778087 7.315233 40 H 4.911492 7.319258 7.985823 3.600258 5.480308 41 H 6.564639 4.511351 2.593063 2.236708 3.702411 42 H 8.854139 4.505729 2.586262 5.975898 6.082617 43 H 7.323762 2.552230 4.506329 5.753573 5.442463 44 H 4.157449 2.306815 6.090336 3.354826 2.077632 45 H 3.481512 3.826029 6.745259 2.735478 2.035653 46 H 4.211273 4.651136 5.515680 2.569160 5.112913 47 H 3.483176 4.396326 6.601536 3.912428 5.936566 48 H 4.615695 3.492194 4.898572 3.310916 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340960 6.321057 0.000000 9 N 8.993341 11.022494 7.623168 0.000000 10 C 1.320533 1.357555 5.615749 9.703011 0.000000 11 C 2.204910 1.317445 5.583167 11.157989 2.082320 12 C 2.418122 3.593572 3.333825 9.964127 3.456342 13 C 3.285337 4.348503 2.954343 9.976368 4.247249 14 C 4.581773 5.849126 2.474951 10.037631 5.682156 15 C 5.693206 6.839944 3.174214 10.358628 6.702278 16 C 4.650542 6.370737 1.302456 8.884081 5.912354 17 C 5.929083 7.971737 2.304212 7.761578 7.247746 18 C 5.119838 7.256057 1.376535 6.859499 6.414670 19 C 8.059122 10.156035 6.478418 1.161681 8.859286 20 C 5.473983 7.709495 2.456998 5.391650 6.673756 21 C 6.385306 8.648234 3.727502 4.830127 7.546610 22 C 7.093668 9.338980 4.870022 3.507949 8.134694 23 C 7.006580 9.183011 5.080943 2.591388 7.935531 24 C 6.179726 8.297589 4.239231 3.512034 7.101464 25 C 5.359520 7.519703 2.858688 4.834258 6.427802 26 C 4.036583 4.305299 4.417427 11.320629 4.632346 27 C 4.396466 4.328274 5.191061 11.506955 4.711962 28 C 5.485406 4.904431 6.542947 12.825837 5.567682 29 C 6.184082 5.421985 7.205721 13.902176 6.274213 30 C 5.934267 5.399187 6.674553 13.757646 6.213866 31 C 4.929879 4.865876 5.341761 12.530839 5.446223 32 H 2.098706 2.148565 6.224017 9.357312 1.081328 33 H 3.232983 2.146807 6.088815 12.119055 3.143459 34 H 3.106947 4.826342 1.961944 8.135982 4.195029 35 H 5.080123 6.129905 3.319107 10.934101 6.133262 36 H 6.794881 8.868301 3.346602 7.716490 8.101828 37 H 6.768181 9.004303 4.069457 5.634598 7.966467 38 H 7.929002 10.162290 5.831147 3.484724 8.942202 39 H 6.435989 8.413665 4.879569 3.492871 7.220032 40 H 4.950926 6.986145 2.505178 5.651430 5.987515 41 H 4.163709 4.335490 4.943164 10.708601 4.467753 42 H 7.129579 6.142009 8.281597 14.906478 7.096976 43 H 6.733337 6.106698 7.428070 14.660763 7.000879 44 H 3.250879 3.984206 4.059855 10.900754 4.122421 45 H 2.487659 4.185904 2.716076 9.138257 3.728530 46 H 5.559358 6.814840 2.986328 9.628140 6.538360 47 H 6.593626 7.846259 3.479748 10.549783 7.670555 48 H 6.047742 6.848022 4.177150 11.314928 6.911486 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324565 1.551602 0.000000 14 C 4.762067 2.547606 1.562549 0.000000 15 C 5.821610 3.911769 2.549806 1.531563 0.000000 16 C 5.411928 2.954072 2.511768 1.501186 2.480221 17 C 7.171015 4.752171 4.800032 3.910668 4.681103 18 C 6.593316 4.336874 4.250169 3.666146 4.352801 19 C 10.202817 8.888176 8.893345 8.907452 9.258988 20 C 7.271332 5.300904 5.255678 4.925311 5.481082 21 C 8.272325 6.345567 6.501997 6.139201 6.773106 22 C 9.127263 7.416871 7.563705 7.334289 7.885263 23 C 9.096436 7.600767 7.594317 7.530714 7.930750 24 C 8.191801 6.751634 6.558829 6.582099 6.864909 25 C 7.234138 5.558588 5.305982 5.221483 5.556743 26 C 3.230173 2.504413 1.521249 2.531927 2.999772 27 C 3.569431 3.558454 2.528498 3.625197 3.677369 28 C 4.230527 4.694246 3.802969 4.775324 4.685269 29 C 4.586158 5.051946 4.343663 5.125007 5.128704 30 C 4.320984 4.372155 3.842951 4.418888 4.665597 31 C 3.655461 3.097691 2.557469 3.116085 3.629440 32 H 3.125898 4.441733 5.175448 6.581342 7.545497 33 H 1.081481 2.862226 3.513121 4.834742 5.836071 34 H 4.224109 2.612096 1.920589 2.522133 3.114205 35 H 4.919234 2.756659 2.168321 1.093923 2.157348 36 H 8.097507 5.711066 5.859851 4.948265 5.682674 37 H 8.542735 6.506205 6.797149 6.307357 7.053594 38 H 9.975635 8.282292 8.528559 8.268696 8.867392 39 H 8.417573 7.205670 6.898367 7.057242 7.205207 40 H 6.667164 5.065725 4.582050 4.589949 4.777624 41 H 3.818494 3.793145 2.718168 3.868246 3.826078 42 H 5.414348 6.097515 5.427263 6.178235 6.098912 43 H 5.003253 5.053276 4.690700 5.090461 5.379726 44 H 2.758365 1.091995 2.186480 2.829825 4.238526 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954837 4.192832 2.758014 2.160460 1.092079 47 H 6.793762 4.714333 3.506117 2.173487 1.093150 48 H 5.798513 4.234339 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697838 0.000000 20 C 3.591266 2.536239 1.467994 4.229981 0.000000 21 C 4.719337 3.032381 2.501762 3.717441 1.401131 22 C 5.973001 4.409442 3.771987 2.451851 2.422368 23 C 6.318627 5.208978 4.268148 1.429710 2.800275 24 C 5.530929 4.941835 3.759071 2.453571 2.421994 25 C 4.147835 3.761051 2.481839 3.719791 1.400701 26 C 3.852796 6.226895 5.739582 10.265882 6.742934 27 C 4.873268 7.233878 6.554316 10.517464 7.367864 28 C 6.129253 8.526842 7.908904 11.857006 8.750580 29 C 6.570030 8.971562 8.541871 12.893618 9.534156 30 C 5.856054 8.187005 7.939920 12.698232 9.067048 31 C 4.508419 6.820098 6.580716 11.450638 7.731526 32 H 6.688313 7.830228 6.908318 8.609397 6.949241 33 H 5.700579 7.607686 7.159497 11.135460 7.986571 34 H 2.483599 4.219907 3.197894 7.076834 3.786505 35 H 2.118834 4.259067 4.327727 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608839 2.937747 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407052 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761165 4.026020 2.677763 4.596303 2.148630 41 H 4.897256 7.141837 6.286034 9.762354 6.913260 42 H 7.636815 10.040789 9.621040 13.913836 10.607297 43 H 6.494982 8.736935 8.632566 13.583279 9.834334 44 H 3.382126 5.117588 4.973203 9.809840 6.076318 45 H 2.537406 3.880339 3.478098 8.047444 4.408015 46 H 2.758994 4.803009 4.190967 8.565577 5.084134 47 H 2.698370 4.505266 4.412777 9.441862 5.596090 48 H 3.433133 5.713488 5.405730 10.231502 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050687 9.006039 7.897755 6.689885 27 C 8.695210 9.599925 9.356601 8.136461 7.054982 28 C 10.079024 10.984785 10.719866 9.480513 8.422938 29 C 10.824658 11.830410 11.693709 10.510594 9.371507 30 C 10.292295 11.397810 11.423683 10.334746 9.106947 31 C 8.933770 10.062865 10.147783 9.108609 7.848834 32 H 7.726417 8.140423 7.832532 7.055635 6.582520 33 H 9.019319 9.958287 9.980361 9.054487 8.016813 34 H 5.113309 5.994105 5.829347 4.705900 3.525526 35 H 6.797086 8.064158 8.390535 7.529040 6.155326 36 H 2.933261 4.254303 5.276103 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048281 8.672602 7.399988 6.420447 42 H 11.903659 12.898411 12.733819 11.531296 10.414154 43 H 11.011564 12.169544 12.280103 11.238613 9.978220 44 H 7.040244 8.188959 8.494833 7.714720 6.486250 45 H 5.352208 6.446493 6.739406 6.015306 4.828196 46 H 6.441299 7.424573 7.300422 6.139719 4.911859 47 H 6.796928 7.949374 8.099226 7.128061 5.817957 48 H 7.831938 8.930472 8.926175 7.808718 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611134 5.560066 6.390666 7.185702 7.225729 33 H 3.025415 3.438844 3.827284 3.878896 3.505790 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031458 4.988178 5.038060 4.081650 36 H 7.280633 8.309339 9.596967 10.010464 9.180827 37 H 8.314893 9.137458 10.505988 11.136360 10.479779 38 H 10.029710 10.623277 12.008913 12.824316 12.346044 39 H 8.121719 8.175750 9.467941 10.592347 10.558361 40 H 5.868472 6.119185 7.467293 8.466231 8.293101 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948759 4.877121 4.928627 4.004481 45 H 3.453038 4.474036 5.692960 6.109528 5.407956 46 H 3.322215 3.670071 4.771210 5.480184 5.254127 47 H 4.008765 4.737806 5.665789 5.992547 5.434384 48 H 2.662390 3.192074 3.949804 4.272450 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490666 0.000000 33 H 3.052318 4.158301 0.000000 34 H 4.430691 4.822235 4.808074 0.000000 35 H 2.807475 7.106730 4.793401 3.518987 0.000000 36 H 7.816810 8.631826 8.543851 5.258359 5.204848 37 H 9.100174 8.215342 9.227701 5.649250 6.812176 38 H 10.996802 8.904224 10.812699 7.019755 8.936638 39 H 9.407917 7.081269 9.301213 4.984551 8.066290 40 H 7.091801 6.215320 7.405754 2.731348 5.606514 41 H 3.368342 5.172682 3.973079 3.164632 4.516600 42 H 3.389503 7.965419 4.643324 6.927122 6.047156 43 H 2.133471 8.032121 4.069591 6.551268 4.550154 44 H 2.775167 5.156293 2.734509 3.611918 2.594809 45 H 4.087953 4.572747 3.812814 2.518246 3.038810 46 H 4.258877 7.272828 6.122221 2.676368 3.059560 47 H 4.440079 8.507061 6.783146 3.933830 2.523644 48 H 3.086975 7.800560 5.645001 3.769887 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313643 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299328 4.955672 4.297981 0.000000 40 H 4.754568 4.294941 4.956054 2.478379 0.000000 41 H 8.218187 8.812489 10.093440 7.335968 5.439497 42 H 11.075725 12.220302 13.896825 11.572404 9.489744 43 H 9.680614 11.114265 13.085598 11.515866 9.207519 44 H 6.009817 7.058647 8.999943 8.226006 6.039494 45 H 4.786945 5.462717 7.270663 6.585740 4.512104 46 H 5.816203 6.879732 8.452523 6.364825 4.026430 47 H 5.399157 6.987041 8.883124 7.543815 5.152028 48 H 6.713367 8.115237 9.923416 8.071535 5.684152 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925581 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505813 6.443053 6.090450 4.754889 4.373843 47 H 4.904110 6.914498 6.016785 4.936835 4.823156 48 H 3.546360 5.176247 4.590450 4.427820 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082503703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708349971 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000022 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000694 -0.000000620 2 9 -0.000000122 -0.000000381 -0.000000296 3 9 0.000000755 0.000000850 0.000000424 4 8 0.000000317 0.000000307 0.000000207 5 7 -0.000000597 0.000000287 0.000000405 6 7 -0.000000542 0.000000104 0.000000284 7 7 -0.000000497 0.000000703 0.000000804 8 7 0.000000210 0.000000117 -0.000000497 9 7 -0.000000218 0.000000307 0.000000343 10 6 -0.000000964 0.000000836 0.000000656 11 6 -0.000000476 0.000000050 0.000000557 12 6 -0.000000322 -0.000000032 0.000000137 13 6 0.000000026 0.000000245 -0.000000130 14 6 0.000000085 -0.000000437 -0.000000220 15 6 0.000000715 -0.000000315 -0.000000358 16 6 -0.000000097 -0.000000593 -0.000000546 17 6 -0.000000337 -0.000000703 -0.000000659 18 6 -0.000000017 -0.000000685 -0.000000147 19 6 -0.000000455 0.000000336 -0.000000079 20 6 0.000000018 -0.000000341 -0.000000170 21 6 -0.000000321 -0.000000434 -0.000000170 22 6 -0.000000241 -0.000000376 -0.000000076 23 6 -0.000000043 -0.000000032 0.000000116 24 6 0.000000068 0.000000172 0.000000266 25 6 0.000000135 -0.000000017 0.000000015 26 6 0.000000375 0.000000212 -0.000000060 27 6 0.000000320 0.000000414 0.000000339 28 6 0.000000548 0.000000539 0.000000315 29 6 0.000000492 0.000000327 0.000000129 30 6 0.000000224 0.000000068 -0.000000024 31 6 0.000000343 -0.000000036 0.000000024 32 1 -0.000000937 0.000000782 0.000000835 33 1 -0.000000558 0.000000294 0.000000272 34 1 0.000000230 -0.000000007 0.000000093 35 1 0.000000178 -0.000000504 -0.000000384 36 1 -0.000000316 -0.000000962 -0.000000558 37 1 -0.000000529 -0.000000650 -0.000000364 38 1 -0.000000558 -0.000000402 -0.000000213 39 1 0.000000145 0.000000471 0.000000292 40 1 0.000000267 0.000000180 0.000000046 41 1 0.000000451 0.000000636 0.000000266 42 1 0.000000594 0.000000499 0.000000163 43 1 0.000000180 -0.000000034 -0.000000161 44 1 -0.000000341 -0.000000239 -0.000000068 45 1 -0.000000491 -0.000000267 0.000000029 46 1 0.000000705 0.000000002 -0.000000315 47 1 0.000000837 -0.000000439 -0.000000610 48 1 0.000000783 -0.000000155 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000964 RMS 0.000000420 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 0.000000071 Search for a local minimum. Step number 56 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -7.87D-11 DEPred=-7.67D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00233 0.00300 0.00314 0.00376 0.00428 Eigenvalues --- 0.00803 0.00951 0.01004 0.01465 0.01512 Eigenvalues --- 0.01790 0.01819 0.01962 0.02056 0.02083 Eigenvalues --- 0.02131 0.02143 0.02149 0.02172 0.02191 Eigenvalues --- 0.02202 0.02209 0.02219 0.02231 0.02240 Eigenvalues --- 0.02265 0.02270 0.02282 0.02305 0.02440 Eigenvalues --- 0.02510 0.02772 0.03571 0.04456 0.04599 Eigenvalues --- 0.04880 0.05145 0.05202 0.05386 0.05550 Eigenvalues --- 0.05664 0.05841 0.06430 0.06750 0.06876 Eigenvalues --- 0.07896 0.08100 0.08742 0.09989 0.12406 Eigenvalues --- 0.13301 0.14976 0.15104 0.15700 0.15793 Eigenvalues --- 0.15861 0.15972 0.15982 0.15989 0.16005 Eigenvalues --- 0.16021 0.16027 0.16170 0.16853 0.18584 Eigenvalues --- 0.18706 0.19529 0.19856 0.20550 0.21992 Eigenvalues --- 0.22359 0.22557 0.22805 0.23391 0.23521 Eigenvalues --- 0.23793 0.23955 0.24348 0.24654 0.24975 Eigenvalues --- 0.25098 0.25537 0.25772 0.26110 0.26642 Eigenvalues --- 0.27090 0.27829 0.29276 0.30953 0.31517 Eigenvalues --- 0.32600 0.33502 0.33765 0.34234 0.34500 Eigenvalues --- 0.34618 0.34711 0.35054 0.35298 0.35367 Eigenvalues --- 0.35451 0.35506 0.35531 0.35619 0.35850 Eigenvalues --- 0.35962 0.36060 0.36399 0.36905 0.37472 Eigenvalues --- 0.39382 0.40360 0.41126 0.42842 0.43541 Eigenvalues --- 0.44435 0.44941 0.45460 0.45585 0.46107 Eigenvalues --- 0.46846 0.47237 0.47745 0.47870 0.48271 Eigenvalues --- 0.48594 0.49357 0.50958 0.51769 0.53172 Eigenvalues --- 0.53779 0.54782 0.55551 0.57617 0.59311 Eigenvalues --- 0.62538 0.64091 1.27540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.66882709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33339834D-03 Quartic linear search produced a step of -0.06674. Iteration 1 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 -0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 -0.00000 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D118 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.740527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932651 6.655188 2 9 0 -2.048453 10.786328 2.831786 3 9 0 2.369581 9.510058 -0.033307 4 8 0 1.063259 8.401864 4.432471 5 7 0 1.116163 11.122831 5.115051 6 7 0 2.082067 10.826787 6.007279 7 7 0 2.796603 12.409253 4.554799 8 7 0 -0.504009 7.371633 6.474174 9 7 0 3.790338 4.335407 11.992562 10 6 0 3.063917 11.625411 5.630480 11 6 0 1.562601 12.059144 4.254260 12 6 0 -0.124543 10.393504 5.118206 13 6 0 -0.076255 9.167879 4.167953 14 6 0 -1.366546 8.305738 4.350767 15 6 0 -1.345550 7.084256 3.427065 16 6 0 -1.491309 7.859258 5.778579 17 6 0 -2.204456 7.262019 8.025257 18 6 0 -0.879871 7.033827 7.754590 19 6 0 3.001856 4.798004 11.275760 20 6 0 0.115776 6.469316 8.673840 21 6 0 -0.119573 6.404950 10.053563 22 6 0 0.820872 5.856407 10.908800 23 6 0 2.028330 5.364752 10.395356 24 6 0 2.278115 5.434459 9.019407 25 6 0 1.329000 5.981846 8.171423 26 6 0 0.036604 9.654008 2.730894 27 6 0 1.163759 9.344265 1.971467 28 6 0 1.277953 9.821953 0.674978 29 6 0 0.301309 10.612545 0.089008 30 6 0 -0.827807 10.929824 0.836439 31 6 0 -0.939404 10.449647 2.130139 32 1 0 4.007953 11.647157 6.157351 33 1 0 0.960233 12.445484 3.443398 34 1 0 0.944308 8.018629 5.319622 35 1 0 -2.230678 8.930543 4.106712 36 1 0 -2.751818 7.052553 8.932892 37 1 0 -1.038897 6.806116 10.468495 38 1 0 0.634297 5.812721 11.976569 39 1 0 3.215046 5.056909 8.623790 40 1 0 1.516986 6.032262 7.104698 41 1 0 1.949469 8.739794 2.406811 42 1 0 0.429792 10.968730 -0.926753 43 1 0 -1.624430 11.544377 0.431902 44 1 0 -0.941869 11.060915 4.837147 45 1 0 -0.279909 10.058415 6.145530 46 1 0 -0.449795 6.490514 3.621305 47 1 0 -2.227591 6.459942 3.592029 48 1 0 -1.333194 7.398124 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422774 3.916800 5.538743 2.805775 0.000000 6 N 5.875161 5.210238 6.189113 3.065655 1.347844 7 N 7.611284 5.392330 5.444115 4.367907 2.189211 8 N 2.554530 5.226130 7.428169 2.772410 4.306235 9 N 9.348537 12.634305 13.168792 9.007108 10.025991 10 C 7.164598 5.888385 6.085663 3.978581 2.076536 11 C 6.596579 4.084508 5.052949 3.695511 1.347943 12 C 4.077574 3.013877 5.791305 2.418210 1.439193 13 C 4.024879 2.879980 4.873376 1.398299 2.478041 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720675 3.814940 5.626801 2.923918 5.021893 16 C 1.737434 4.190673 7.170051 2.938069 4.229667 17 C 1.715597 6.278314 9.534986 4.988519 5.865294 18 C 2.543125 6.299273 8.794430 4.084576 5.260349 19 C 8.189819 11.518088 12.267772 7.973492 9.028489 20 C 3.982412 7.579583 9.494217 4.756225 5.943144 21 C 4.703171 8.664358 10.843547 6.081400 6.940774 22 C 6.076481 9.888139 11.639475 6.962826 7.835174 23 C 6.764797 10.159785 11.227512 6.761022 7.865694 24 C 6.291201 9.254639 9.928268 5.596548 6.996550 25 C 4.975423 7.937377 8.991589 4.461711 5.984683 26 C 5.246048 2.374825 3.619987 2.348883 3.001181 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022624 4.629547 29 C 7.818349 3.615856 2.346953 4.932884 5.117175 30 C 6.893054 2.343497 3.604925 4.785202 4.703487 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937948 6.962791 6.750978 4.709390 3.118294 33 H 6.803114 3.489851 4.763451 4.164101 2.137322 34 H 4.155321 4.775574 5.736690 0.973682 3.115678 35 H 2.840153 2.258889 6.215946 3.351962 4.126041 36 H 2.453374 7.187440 10.614179 6.052210 6.790018 37 H 4.428949 8.670675 11.367359 6.587796 7.206779 38 H 6.778182 10.749929 12.685371 7.987558 8.689643 39 H 7.116375 9.699380 9.771933 5.778067 7.315187 40 H 4.911493 7.319240 7.985806 3.600233 5.480259 41 H 6.564640 4.511351 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975899 6.082618 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157461 2.306816 6.090335 3.354826 2.077632 45 H 3.481523 3.826029 6.745259 2.735477 2.035653 46 H 4.211267 4.651136 5.515679 2.569160 5.112911 47 H 3.483168 4.396326 6.601535 3.912428 5.936566 48 H 4.615691 3.492194 4.898570 3.310915 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340952 6.321049 0.000000 9 N 8.993320 11.022468 7.623168 0.000000 10 C 1.320533 1.357555 5.615741 9.702985 0.000000 11 C 2.204910 1.317445 5.583159 11.157968 2.082320 12 C 2.418122 3.593573 3.333819 9.964116 3.456342 13 C 3.285338 4.348502 2.954340 9.976363 4.247249 14 C 4.581774 5.849126 2.474951 10.037630 5.682156 15 C 5.693206 6.839942 3.174216 10.358632 6.702277 16 C 4.650542 6.370737 1.302456 8.884081 5.912354 17 C 5.929088 7.971743 2.304212 7.761579 7.247752 18 C 5.119835 7.256055 1.376536 6.859499 6.414667 19 C 8.059102 10.156011 6.478417 1.161681 8.859262 20 C 5.473975 7.709487 2.456998 5.391650 6.673747 21 C 6.385316 8.648245 3.727505 4.830127 7.546620 22 C 7.093673 9.338985 4.870024 3.507949 8.134698 23 C 7.006563 9.182992 5.080943 2.591387 7.935511 24 C 6.179688 8.297548 4.239230 3.512034 7.101422 25 C 5.359485 7.519667 2.858686 4.834257 6.427764 26 C 4.036586 4.305299 4.417425 11.320624 4.632348 27 C 4.396469 4.328271 5.191060 11.506951 4.711964 28 C 5.485411 4.904429 6.542946 12.825832 5.567686 29 C 6.184087 5.421987 7.205720 13.902171 6.274218 30 C 5.934271 5.399191 6.674551 13.757640 6.213871 31 C 4.929882 4.865879 5.341758 12.530833 5.446227 32 H 2.098706 2.148565 6.224009 9.357282 1.081327 33 H 3.232983 2.146807 6.088807 12.119036 3.143459 34 H 3.106946 4.826337 1.961942 8.135977 4.195026 35 H 5.080124 6.129907 3.319106 10.934100 6.133263 36 H 6.794887 8.868310 3.346603 7.716492 8.101835 37 H 6.768209 9.004332 4.069461 5.634597 7.966497 38 H 7.929017 10.162307 5.831149 3.484724 8.942218 39 H 6.435935 8.413604 4.879566 3.492871 7.219969 40 H 4.950869 6.986087 2.505174 5.651430 5.987456 41 H 4.163711 4.335483 4.943163 10.708597 4.467753 42 H 7.129584 6.142012 8.281595 14.906473 7.096981 43 H 6.733341 6.106703 7.428067 14.660757 7.000884 44 H 3.250878 3.984207 4.059850 10.900743 4.122421 45 H 2.487657 4.185904 2.716068 9.138244 3.728529 46 H 5.559358 6.814836 2.986331 9.628144 6.538358 47 H 6.593626 7.846257 3.479751 10.549789 7.670554 48 H 6.047742 6.848019 4.177151 11.314931 6.911486 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511769 1.501186 2.480221 17 C 7.171021 4.752177 4.800035 3.910668 4.681100 18 C 6.593314 4.336874 4.250169 3.666146 4.352801 19 C 10.202798 8.888165 8.893340 8.907451 9.258991 20 C 7.271325 5.300900 5.255676 4.925311 5.481083 21 C 8.272335 6.345576 6.502003 6.139204 6.773105 22 C 9.127267 7.416876 7.563709 7.334291 7.885262 23 C 9.096420 7.600758 7.594313 7.530714 7.930753 24 C 8.191767 6.751612 6.558817 6.582097 6.864915 25 C 7.234106 5.558566 5.305970 5.221481 5.556749 26 C 3.230169 2.504412 1.521249 2.531926 2.999772 27 C 3.569424 3.558454 2.528498 3.625197 3.677369 28 C 4.230522 4.694246 3.802969 4.775323 4.685268 29 C 4.586157 5.051946 4.343663 5.125006 5.128703 30 C 4.320986 4.372156 3.842951 4.418887 4.665597 31 C 3.655461 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175449 6.581342 7.545497 33 H 1.081481 2.862226 3.513116 4.834740 5.836066 34 H 4.224103 2.612096 1.920590 2.522134 3.114206 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097516 5.711074 5.859853 4.948265 5.682669 37 H 8.542763 6.506227 6.797163 6.307362 7.053590 38 H 9.975651 8.282304 8.528566 8.268698 8.867390 39 H 8.417521 7.205638 6.898349 7.057238 7.205215 40 H 6.667112 5.065689 4.582027 4.589944 4.777634 41 H 3.818484 3.793144 2.718168 3.868246 3.826078 42 H 5.414347 6.097516 5.427263 6.178234 6.098911 43 H 5.003256 5.053277 4.690700 5.090460 5.379726 44 H 2.758366 1.091995 2.186480 2.829826 4.238527 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954831 4.192831 2.758014 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798509 4.234339 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719339 3.032380 2.501762 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453571 2.421994 25 C 4.147834 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265877 6.742933 27 C 4.873268 7.233879 6.554317 10.517460 7.367863 28 C 6.129253 8.526843 7.908904 11.857002 8.750579 29 C 6.570030 8.971563 8.541871 12.893614 9.534155 30 C 5.856053 8.187006 7.939919 12.698227 9.067047 31 C 4.508418 6.820099 6.580716 11.450633 7.731524 32 H 6.688313 7.830232 6.908314 8.609370 6.949230 33 H 5.700579 7.607693 7.159496 11.135442 7.986565 34 H 2.483601 4.219910 3.197895 7.076829 3.786504 35 H 2.118834 4.259068 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827949 2.745138 2.728080 4.583871 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677763 4.596303 2.148630 41 H 4.897256 7.141838 6.286035 9.762351 6.913259 42 H 7.636814 10.040790 9.621039 13.913832 10.607296 43 H 6.494981 8.736936 8.632565 13.583274 9.834333 44 H 3.382128 5.117596 4.973204 9.809830 6.076315 45 H 2.537407 3.880346 3.478097 8.047433 4.408010 46 H 2.758994 4.803004 4.190967 8.565581 5.084135 47 H 2.698369 4.505261 4.412777 9.441868 5.596092 48 H 3.433132 5.713485 5.405730 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012631 9.050691 9.006035 7.897744 6.689874 27 C 8.695216 9.599930 9.356598 8.136451 7.054972 28 C 10.079030 10.984790 10.719863 9.480502 8.422928 29 C 10.824664 11.830414 11.693705 10.510583 9.371497 30 C 10.292300 11.397814 11.423679 10.334735 9.106937 31 C 8.933775 10.062868 10.147779 9.108598 7.848823 32 H 7.726426 8.140426 7.832510 7.055588 6.582478 33 H 9.019329 9.958292 9.980346 9.054455 8.016784 34 H 5.113315 5.994109 5.829343 4.705888 3.525513 35 H 6.797089 8.064160 8.390534 7.529036 6.155323 36 H 2.933258 4.254302 5.276105 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258647 9.048286 8.672600 7.399978 6.420437 42 H 11.903664 12.898415 12.733815 11.531286 10.414144 43 H 11.011569 12.169548 12.280099 11.238603 9.978210 44 H 7.040254 8.188964 8.494824 7.714700 6.486230 45 H 5.352218 6.446498 6.739396 6.015283 4.828172 46 H 6.441297 7.424572 7.300426 6.139727 4.911866 47 H 6.796924 7.949372 8.099232 7.128073 5.817969 48 H 7.831937 8.930472 8.926177 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560070 6.390672 7.185709 7.225735 33 H 3.025407 3.438832 3.827272 3.878889 3.505788 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280636 8.309340 9.596968 10.010465 9.180828 37 H 8.314906 9.137471 10.506000 11.136373 10.479791 38 H 10.029717 10.623286 12.008922 12.824324 12.346051 39 H 8.121701 8.175733 9.467924 10.592330 10.558344 40 H 5.868452 6.119166 7.467275 8.466213 8.293083 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322215 3.670071 4.771210 5.480184 5.254127 47 H 4.008764 4.737805 5.665788 5.992546 5.434383 48 H 2.662390 3.192073 3.949802 4.272449 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822232 4.808067 0.000000 35 H 2.807474 7.106731 4.793403 3.518988 0.000000 36 H 7.816812 8.631832 8.543862 5.258362 5.204849 37 H 9.100187 8.215371 9.227728 5.649263 6.812181 38 H 10.996809 8.904240 10.812714 7.019763 8.936641 39 H 9.407900 7.081200 9.301165 4.984532 8.066284 40 H 7.091782 6.215258 7.405707 2.731320 5.606508 41 H 3.368342 5.172685 3.973064 3.164632 4.516600 42 H 3.389503 7.965427 4.643317 6.927123 6.047155 43 H 2.133472 8.032127 4.069593 6.551269 4.550153 44 H 2.775166 5.156292 2.734512 3.611918 2.594812 45 H 4.087953 4.572745 3.812816 2.518245 3.038811 46 H 4.258877 7.272827 6.122214 2.676368 3.059560 47 H 4.440079 8.507060 6.783143 3.933831 2.523644 48 H 3.086975 7.800560 5.644995 3.769887 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299333 4.955672 4.297981 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812502 10.093449 7.335950 5.439477 42 H 11.075726 12.220314 13.896833 11.572387 9.489726 43 H 9.680616 11.114277 13.085605 11.515850 9.207502 44 H 6.009827 7.058669 8.999955 8.225976 6.039462 45 H 4.786954 5.462741 7.270675 6.585708 4.512066 46 H 5.816198 6.879728 8.452520 6.364836 4.026443 47 H 5.399150 6.987031 8.883119 7.543832 5.152048 48 H 6.713363 8.115235 9.923415 8.071540 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505813 6.443053 6.090451 4.754890 4.373842 47 H 4.904110 6.914496 6.016784 4.936837 4.823156 48 H 3.546358 5.176245 4.590450 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086843568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712689673 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000009 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000327 -0.000000775 -0.000000586 2 9 -0.000000091 -0.000000390 -0.000000289 3 9 0.000000778 0.000000855 0.000000409 4 8 0.000000201 0.000000268 0.000000052 5 7 -0.000000431 0.000000220 0.000000409 6 7 -0.000000556 0.000000303 0.000000295 7 7 -0.000000597 0.000000640 0.000000671 8 7 -0.000000065 -0.000000222 -0.000000213 9 7 -0.000000254 0.000000344 0.000000305 10 6 -0.000000827 0.000000586 0.000000902 11 6 -0.000000776 0.000000285 0.000000480 12 6 -0.000000287 0.000000098 0.000000130 13 6 0.000000145 -0.000000053 -0.000000071 14 6 0.000000246 -0.000000359 -0.000000264 15 6 0.000000661 -0.000000310 -0.000000386 16 6 0.000000378 -0.000000530 -0.000000378 17 6 -0.000000097 -0.000000733 -0.000000663 18 6 0.000000061 -0.000000524 -0.000000332 19 6 -0.000000082 0.000000083 0.000000251 20 6 -0.000000065 -0.000000234 -0.000000171 21 6 -0.000000373 -0.000000451 -0.000000376 22 6 -0.000000432 -0.000000215 -0.000000063 23 6 -0.000000179 0.000000048 0.000000036 24 6 0.000000072 0.000000159 0.000000048 25 6 -0.000000031 0.000000098 -0.000000066 26 6 0.000000257 0.000000132 -0.000000042 27 6 0.000000383 0.000000416 0.000000299 28 6 0.000000568 0.000000539 0.000000311 29 6 0.000000474 0.000000348 0.000000132 30 6 0.000000234 0.000000081 0.000000022 31 6 0.000000283 0.000000003 -0.000000042 32 1 -0.000000835 0.000000790 0.000000868 33 1 -0.000000539 0.000000288 0.000000335 34 1 0.000000089 0.000000143 0.000000043 35 1 0.000000164 -0.000000440 -0.000000402 36 1 -0.000000328 -0.000000930 -0.000000605 37 1 -0.000000465 -0.000000654 -0.000000344 38 1 -0.000000522 -0.000000390 -0.000000105 39 1 0.000000224 0.000000383 0.000000282 40 1 0.000000263 0.000000096 0.000000138 41 1 0.000000453 0.000000615 0.000000263 42 1 0.000000608 0.000000489 0.000000153 43 1 0.000000200 -0.000000074 -0.000000135 44 1 -0.000000431 -0.000000215 -0.000000032 45 1 -0.000000504 -0.000000179 0.000000001 46 1 0.000000753 -0.000000015 -0.000000296 47 1 0.000000821 -0.000000459 -0.000000621 48 1 0.000000778 -0.000000156 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000049 Search for a local minimum. Step number 57 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 23 25 26 27 29 30 31 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 DE= 1.86D-11 DEPred=-6.74D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00212 0.00271 0.00383 0.00394 0.00664 Eigenvalues --- 0.00759 0.00971 0.01055 0.01555 0.01558 Eigenvalues --- 0.01818 0.01886 0.02001 0.02032 0.02076 Eigenvalues --- 0.02124 0.02142 0.02151 0.02161 0.02187 Eigenvalues --- 0.02201 0.02209 0.02224 0.02236 0.02250 Eigenvalues --- 0.02260 0.02271 0.02299 0.02342 0.02372 Eigenvalues --- 0.02525 0.02767 0.03476 0.04493 0.04833 Eigenvalues --- 0.04908 0.05176 0.05221 0.05368 0.05562 Eigenvalues --- 0.05657 0.05816 0.06338 0.06796 0.06934 Eigenvalues --- 0.08041 0.08217 0.08562 0.09945 0.12491 Eigenvalues --- 0.13867 0.14900 0.15231 0.15678 0.15765 Eigenvalues --- 0.15854 0.15969 0.15972 0.15988 0.16003 Eigenvalues --- 0.16014 0.16022 0.16180 0.16899 0.17995 Eigenvalues --- 0.18488 0.19297 0.20020 0.21626 0.21982 Eigenvalues --- 0.22371 0.22598 0.22767 0.23197 0.23569 Eigenvalues --- 0.23645 0.23798 0.24018 0.24673 0.24958 Eigenvalues --- 0.25052 0.25304 0.25688 0.25819 0.26254 Eigenvalues --- 0.26622 0.27873 0.29335 0.29948 0.31032 Eigenvalues --- 0.32426 0.33164 0.33810 0.34444 0.34527 Eigenvalues --- 0.34634 0.34822 0.35076 0.35237 0.35349 Eigenvalues --- 0.35442 0.35484 0.35530 0.35621 0.35830 Eigenvalues --- 0.35911 0.36191 0.36424 0.36901 0.37258 Eigenvalues --- 0.39087 0.40273 0.41025 0.42552 0.43231 Eigenvalues --- 0.44018 0.44943 0.45543 0.45623 0.46065 Eigenvalues --- 0.46693 0.47045 0.47710 0.47767 0.47964 Eigenvalues --- 0.48597 0.49094 0.51123 0.51703 0.53032 Eigenvalues --- 0.53655 0.54158 0.54942 0.57600 0.59653 Eigenvalues --- 0.61378 0.64221 1.26921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.54120665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11556358D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 0.00001 0.00001 1.17170 D6 -0.94570 0.00000 0.00000 0.00000 0.00000 -0.94569 D7 -3.04306 -0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06965 0.00000 0.00000 0.00000 0.00000 3.06966 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 -0.00000 0.00000 -0.00000 -0.00000 -3.06207 D13 0.08159 -0.00000 0.00000 -0.00000 -0.00000 0.08158 D14 -1.59785 -0.00000 0.00000 -0.00000 -0.00000 -1.59786 D15 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54297 D16 0.49279 0.00000 0.00000 -0.00000 -0.00000 0.49279 D17 1.44374 0.00000 0.00000 0.00000 0.00000 1.44374 D18 -0.69861 -0.00000 0.00000 0.00000 0.00000 -0.69861 D19 -2.74879 0.00000 0.00000 0.00000 0.00000 -2.74879 D20 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12965 D22 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D25 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00698 -0.00000 0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01338 -0.00000 0.00000 -0.00000 -0.00000 0.01338 D29 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 0.00000 0.00000 -0.00000 -0.00000 0.88567 D31 3.00945 -0.00000 0.00000 -0.00000 -0.00000 3.00945 D32 -1.15990 0.00000 0.00000 -0.00000 -0.00000 -1.15990 D33 3.01983 -0.00000 0.00000 -0.00000 -0.00000 3.01983 D34 -1.13957 -0.00000 0.00000 -0.00000 -0.00000 -1.13957 D35 0.97427 0.00000 0.00000 -0.00000 -0.00000 0.97427 D36 -1.16879 -0.00000 0.00000 -0.00000 -0.00000 -1.16880 D37 0.95499 -0.00000 0.00000 -0.00000 -0.00000 0.95499 D38 3.06883 0.00000 0.00000 -0.00000 -0.00000 3.06883 D39 -1.01890 0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 -3.11269 -0.00000 0.00000 -0.00000 -0.00000 -3.11269 D42 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00000 -1.01444 D44 1.05074 -0.00000 0.00000 -0.00000 -0.00000 1.05073 D45 1.04332 0.00000 0.00000 -0.00000 -0.00000 1.04332 D46 -3.11565 0.00000 0.00000 0.00000 0.00000 -3.11565 D47 -1.05047 -0.00000 0.00000 -0.00000 -0.00000 -1.05047 D48 -0.03800 -0.00000 0.00000 -0.00000 -0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D50 2.03994 0.00000 0.00000 -0.00000 -0.00000 2.03994 D51 -1.06657 0.00000 0.00000 0.00000 0.00000 -1.06657 D52 -2.13565 -0.00000 0.00000 -0.00000 -0.00000 -2.13566 D53 1.04102 -0.00000 0.00000 0.00000 0.00000 1.04102 D54 0.99649 -0.00000 0.00000 -0.00000 -0.00000 0.99649 D55 3.09550 -0.00000 0.00000 -0.00000 -0.00000 3.09549 D56 -1.08990 -0.00000 0.00000 -0.00000 -0.00000 -1.08990 D57 -1.13172 0.00000 0.00000 -0.00000 -0.00000 -1.13173 D58 0.96728 0.00000 0.00000 -0.00000 -0.00000 0.96728 D59 3.06507 0.00000 0.00000 -0.00000 -0.00000 3.06507 D60 3.07719 -0.00000 0.00000 -0.00000 -0.00000 3.07719 D61 -1.10699 -0.00000 0.00000 -0.00000 -0.00000 -1.10699 D62 0.99080 -0.00000 0.00000 -0.00000 -0.00000 0.99080 D63 2.36184 -0.00000 0.00000 -0.00001 -0.00001 2.36183 D64 -0.79164 -0.00000 0.00000 -0.00001 -0.00001 -0.79164 D65 -1.78412 -0.00000 0.00000 -0.00001 -0.00001 -1.78413 D66 1.34558 0.00000 0.00000 -0.00001 -0.00001 1.34558 D67 0.30014 -0.00000 0.00000 -0.00001 -0.00001 0.30013 D68 -2.85334 0.00000 0.00000 -0.00001 -0.00001 -2.85335 D69 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D70 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D71 3.10044 0.00000 0.00000 -0.00000 -0.00000 3.10044 D72 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D73 2.87460 -0.00000 0.00000 -0.00001 -0.00001 2.87459 D74 -0.26741 -0.00000 0.00000 -0.00001 -0.00001 -0.26742 D75 -0.28138 -0.00000 0.00000 -0.00001 -0.00001 -0.28139 D76 2.85979 -0.00000 0.00000 -0.00001 -0.00001 2.85978 D77 3.12869 0.00000 0.00000 -0.00000 -0.00000 3.12869 D78 -0.03515 -0.00000 0.00000 -0.00000 -0.00000 -0.03515 D79 -0.01249 0.00000 0.00000 0.00000 0.00000 -0.01249 D80 3.10686 -0.00000 0.00000 -0.00000 -0.00000 3.10686 D81 -3.13190 0.00000 0.00000 0.00000 0.00000 -3.13190 D82 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D83 0.00929 0.00000 0.00000 0.00000 0.00000 0.00929 D84 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D88 0.01812 0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D91 0.00996 0.00000 0.00000 0.00000 0.00000 0.00996 D92 -3.12843 0.00000 0.00000 0.00000 0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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=-5.767877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932662 6.655192 2 9 0 -2.048456 10.786322 2.831781 3 9 0 2.369587 9.510062 -0.033303 4 8 0 1.063261 8.401869 4.432473 5 7 0 1.116157 11.122836 5.115051 6 7 0 2.082059 10.826797 6.007283 7 7 0 2.796594 12.409264 4.554803 8 7 0 -0.504008 7.371629 6.474173 9 7 0 3.790334 4.335392 11.992558 10 6 0 3.063907 11.625425 5.630487 11 6 0 1.562594 12.059150 4.254260 12 6 0 -0.124547 10.393507 5.118204 13 6 0 -0.076255 9.167880 4.167953 14 6 0 -1.366544 8.305736 4.350766 15 6 0 -1.345544 7.084252 3.427066 16 6 0 -1.491307 7.859258 5.778580 17 6 0 -2.204452 7.262029 8.025261 18 6 0 -0.879869 7.033829 7.754591 19 6 0 3.001854 4.797991 11.275756 20 6 0 0.115777 6.469314 8.673839 21 6 0 -0.119562 6.404966 10.053564 22 6 0 0.820881 5.856419 10.908801 23 6 0 2.028329 5.364743 10.395353 24 6 0 2.278105 5.434433 9.019401 25 6 0 1.328992 5.981824 8.171419 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163762 9.344267 1.971469 28 6 0 1.277957 9.821954 0.674979 29 6 0 0.301312 10.612543 0.089007 30 6 0 -0.827807 10.929819 0.836436 31 6 0 -0.939404 10.449644 2.130136 32 1 0 4.007940 11.647177 6.157361 33 1 0 0.960228 12.445485 3.443395 34 1 0 0.944309 8.018631 5.319623 35 1 0 -2.230677 8.930539 4.106710 36 1 0 -2.751812 7.052568 8.932898 37 1 0 -1.038878 6.806148 10.468498 38 1 0 0.634313 5.812746 11.976571 39 1 0 3.215029 5.056867 8.623782 40 1 0 1.516971 6.032227 7.104691 41 1 0 1.949472 8.739799 2.406815 42 1 0 0.429796 10.968727 -0.926754 43 1 0 -1.624431 11.544369 0.431897 44 1 0 -0.941873 11.060916 4.837143 45 1 0 -0.279916 10.058419 6.145528 46 1 0 -0.449786 6.490514 3.621306 47 1 0 -2.227582 6.459935 3.592032 48 1 0 -1.333190 7.398119 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862877 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783067 0.000000 5 N 5.422764 3.916802 5.538743 2.805775 0.000000 6 N 5.875150 5.210241 6.189115 3.065657 1.347844 7 N 7.611273 5.392333 5.444118 4.367909 2.189211 8 N 2.554530 5.226133 7.428168 2.772411 4.306239 9 N 9.348537 12.634310 13.168791 9.007110 10.026002 10 C 7.164587 5.888387 6.085668 3.978585 2.076536 11 C 6.596569 4.084510 5.052948 3.695511 1.347943 12 C 4.077565 3.013878 5.791304 2.418210 1.439193 13 C 4.024875 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987579 5.884653 2.433079 3.831969 15 C 3.720682 3.814940 5.626802 2.923918 5.021894 16 C 1.737434 4.190673 7.170051 2.938069 4.229666 17 C 1.715597 6.278313 9.534985 4.988517 5.865287 18 C 2.543125 6.299274 8.794429 4.084575 5.260348 19 C 8.189818 11.518093 12.267770 7.973494 9.028500 20 C 3.982412 7.579585 9.494215 4.756225 5.943147 21 C 4.703172 8.664356 10.843541 6.081395 6.940765 22 C 6.076482 9.888139 11.639468 6.962821 7.835169 23 C 6.764797 10.159789 11.227511 6.761023 7.865703 24 C 6.291201 9.254647 9.928272 5.596556 6.996571 25 C 4.975423 7.937386 8.991594 4.461720 5.984704 26 C 5.246045 2.374825 3.619987 2.348882 3.001182 27 C 6.417180 3.624639 2.345338 2.637187 3.612157 28 C 7.585796 4.080052 1.338132 4.022623 4.629547 29 C 7.818348 3.615856 2.346953 4.932884 5.117176 30 C 6.893052 2.343497 3.604925 4.785202 4.703488 31 C 5.569074 1.354863 4.063583 3.674889 3.686222 32 H 7.937936 6.962794 6.750984 4.709395 3.118294 33 H 6.803105 3.489853 4.763447 4.164099 2.137322 34 H 4.155318 4.775575 5.736689 0.973682 3.115681 35 H 2.840152 2.258889 6.215947 3.351962 4.126041 36 H 2.453375 7.187438 10.614177 6.052208 6.790009 37 H 4.428950 8.670668 11.367348 6.587785 7.206758 38 H 6.778183 10.749925 12.685361 7.987551 8.689631 39 H 7.116375 9.699392 9.771941 5.778080 7.315220 40 H 4.911493 7.319252 7.985816 3.600251 5.480294 41 H 6.564639 4.511351 2.593063 2.236707 3.702408 42 H 8.854139 4.505729 2.586262 5.975898 6.082618 43 H 7.323762 2.552230 4.506329 5.753574 5.442466 44 H 4.157452 2.306817 6.090333 3.354826 2.077632 45 H 3.481510 3.826029 6.745259 2.735478 2.035654 46 H 4.211275 4.651135 5.515678 2.569160 5.112910 47 H 3.483177 4.396327 6.601537 3.912428 5.936566 48 H 4.615695 3.492193 4.898574 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340958 6.321054 0.000000 9 N 8.993334 11.022483 7.623168 0.000000 10 C 1.320533 1.357555 5.615746 9.703001 0.000000 11 C 2.204910 1.317445 5.583163 11.157980 2.082320 12 C 2.418122 3.593573 3.333824 9.964125 3.456342 13 C 3.285339 4.348504 2.954342 9.976366 4.247252 14 C 4.581775 5.849128 2.474950 10.037629 5.682158 15 C 5.693208 6.839945 3.174212 10.358625 6.702281 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929079 7.971735 2.304212 7.761579 7.247742 18 C 5.119834 7.256054 1.376535 6.859498 6.414666 19 C 8.059115 10.156024 6.478417 1.161681 8.859276 20 C 5.473978 7.709491 2.456998 5.391649 6.673750 21 C 6.385305 8.648234 3.727503 4.830126 7.546608 22 C 7.093666 9.338978 4.870023 3.507948 8.134691 23 C 7.006574 9.183003 5.080943 2.591387 7.935522 24 C 6.179715 8.297575 4.239231 3.512034 7.101452 25 C 5.359511 7.519691 2.858688 4.834257 6.427791 26 C 4.036588 4.305302 4.417426 11.320626 4.632352 27 C 4.396471 4.328275 5.191060 11.506951 4.711968 28 C 5.485412 4.904433 6.542946 12.825833 5.567690 29 C 6.184089 5.421990 7.205720 13.902173 6.274222 30 C 5.934273 5.399194 6.674552 13.757643 6.213874 31 C 4.929883 4.865881 5.341760 12.530836 5.446229 32 H 2.098706 2.148565 6.224015 9.357300 1.081327 33 H 3.232983 2.146807 6.088810 12.119047 3.143459 34 H 3.106951 4.826341 1.961943 8.135979 4.195032 35 H 5.080125 6.129908 3.319106 10.934100 6.133264 36 H 6.794875 8.868299 3.346603 7.716491 8.101823 37 H 6.768183 9.004307 4.069458 5.634597 7.966469 38 H 7.929002 10.162291 5.831147 3.484723 8.942200 39 H 6.435976 8.413646 4.879568 3.492871 7.220015 40 H 4.950912 6.986127 2.505177 5.651430 5.987500 41 H 4.163714 4.335487 4.943163 10.708597 4.467758 42 H 7.129585 6.142015 8.281596 14.906474 7.096985 43 H 6.733343 6.106706 7.428069 14.660761 7.000887 44 H 3.250878 3.984206 4.059856 10.900753 4.122419 45 H 2.487657 4.185904 2.716075 9.138256 3.728529 46 H 5.559359 6.814837 2.986327 9.628137 6.538360 47 H 6.593627 7.846260 3.479745 10.549778 7.670557 48 H 6.047746 6.848024 4.177148 11.314926 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171014 4.752171 4.800032 3.910668 4.681103 18 C 6.593314 4.336874 4.250169 3.666145 4.352799 19 C 10.202809 8.888174 8.893343 8.907450 9.258984 20 C 7.271329 5.300904 5.255677 4.925310 5.481080 21 C 8.272326 6.345571 6.501999 6.139202 6.773104 22 C 9.127262 7.416873 7.563706 7.334289 7.885260 23 C 9.096429 7.600766 7.594316 7.530713 7.930747 24 C 8.191789 6.751629 6.558825 6.582097 6.864907 25 C 7.234127 5.558583 5.305978 5.221482 5.556741 26 C 3.230170 2.504412 1.521249 2.531927 2.999773 27 C 3.569425 3.558453 2.528498 3.625197 3.677370 28 C 4.230522 4.694245 3.802969 4.775324 4.685270 29 C 4.586158 5.051946 4.343663 5.125007 5.128704 30 C 4.320987 4.372155 3.842951 4.418888 4.665598 31 C 3.655463 3.097691 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175452 6.581345 7.545501 33 H 1.081481 2.862226 3.513115 4.834740 5.836066 34 H 4.224106 2.612099 1.920590 2.522133 3.114203 35 H 4.919237 2.756661 2.168322 1.093923 2.157348 36 H 8.097507 5.711067 5.859850 4.948265 5.682673 37 H 8.542742 6.506212 6.797153 6.307358 7.053591 38 H 9.975638 8.282297 8.528560 8.268696 8.867389 39 H 8.417555 7.205663 6.898361 7.057239 7.205204 40 H 6.667146 5.065716 4.582043 4.589946 4.777622 41 H 3.818484 3.793144 2.718168 3.868246 3.826079 42 H 5.414348 6.097515 5.427263 6.178235 6.098912 43 H 5.003258 5.053277 4.690700 5.090461 5.379727 44 H 2.758365 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714334 3.506118 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265879 6.742933 27 C 4.873268 7.233877 6.554315 10.517460 7.367862 28 C 6.129253 8.526842 7.908903 11.857002 8.750578 29 C 6.570030 8.971562 8.541870 12.893615 9.534155 30 C 5.856054 8.187005 7.939919 12.698229 9.067047 31 C 4.508418 6.820098 6.580716 11.450636 7.731525 32 H 6.688313 7.830222 6.908313 8.609386 6.949234 33 H 5.700578 7.607687 7.159496 11.135451 7.986567 34 H 2.483600 4.219907 3.197894 7.076831 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728079 4.583872 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596303 2.148630 41 H 4.897256 7.141836 6.286033 9.762350 6.913258 42 H 7.636815 10.040789 9.621039 13.913832 10.607295 43 H 6.494981 8.736935 8.632566 13.583277 9.834334 44 H 3.382128 5.117591 4.973206 9.809840 6.076321 45 H 2.537406 3.880338 3.478098 8.047444 4.408015 46 H 2.758995 4.803010 4.190967 8.565574 5.084132 47 H 2.698369 4.505264 4.412774 9.441857 5.596086 48 H 3.433132 5.713487 5.405729 10.231499 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050687 9.006037 7.897751 6.689881 27 C 8.695210 9.599925 9.356598 8.136456 7.054977 28 C 10.079024 10.984784 10.719863 9.480507 8.422933 29 C 10.824659 11.830410 11.693706 10.510589 9.371502 30 C 10.292297 11.397811 11.423681 10.334742 9.106943 31 C 8.933772 10.062866 10.147782 9.108605 7.848830 32 H 7.726413 8.140417 7.832523 7.055622 6.582508 33 H 9.019321 9.958287 9.980354 9.054474 8.016801 34 H 5.113310 5.994105 5.829344 4.705895 3.525521 35 H 6.797087 8.064159 8.390534 7.529038 6.155325 36 H 2.933260 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048280 8.672599 7.399983 6.420442 42 H 11.903659 12.898411 12.733816 11.531291 10.414149 43 H 11.011566 12.169546 12.280102 11.238610 9.978217 44 H 7.040250 8.188963 8.494833 7.714717 6.486247 45 H 5.352212 6.446497 6.739406 6.015303 4.828192 46 H 6.441297 7.424571 7.300420 6.139718 4.911857 47 H 6.796923 7.949368 8.099222 7.128057 5.817954 48 H 7.831936 8.930470 8.926172 7.808716 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560075 6.390677 7.185714 7.225739 33 H 3.025406 3.438829 3.827269 3.878887 3.505788 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280633 8.309338 9.596966 10.010464 9.180827 37 H 8.314896 9.137460 10.505990 11.136363 10.479782 38 H 10.029711 10.623278 12.008913 12.824317 12.346046 39 H 8.121713 8.175743 9.467934 10.592340 10.558355 40 H 5.868466 6.119178 7.467286 8.466224 8.293095 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004479 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670069 4.771209 5.480183 5.254125 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662392 3.192077 3.949806 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430692 4.822239 4.808068 0.000000 35 H 2.807475 7.106732 4.793403 3.518987 0.000000 36 H 7.816810 8.631818 8.543854 5.258359 5.204848 37 H 9.100178 8.215341 9.227709 5.649253 6.812178 38 H 10.996804 8.904220 10.812702 7.019756 8.936639 39 H 9.407912 7.081252 9.301194 4.984544 8.066287 40 H 7.091795 6.215306 7.405736 2.731339 5.606511 41 H 3.368342 5.172692 3.973061 3.164631 4.516600 42 H 3.389504 7.965432 4.643315 6.927122 6.047156 43 H 2.133472 8.032130 4.069593 6.551269 4.550154 44 H 2.775166 5.156290 2.734511 3.611920 2.594813 45 H 4.087953 4.572745 3.812816 2.518249 3.038810 46 H 4.258876 7.272831 6.122211 2.676364 3.059560 47 H 4.440082 8.507063 6.783143 3.933827 2.523646 48 H 3.086976 7.800567 5.644995 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313640 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956054 2.478379 0.000000 41 H 8.218186 8.812490 10.093440 7.335960 5.439490 42 H 11.075725 12.220305 13.896826 11.572397 9.489737 43 H 9.680614 11.114269 13.085600 11.515861 9.207514 44 H 6.009821 7.058656 8.999949 8.226000 6.039487 45 H 4.786945 5.462724 7.270668 6.585735 4.512096 46 H 5.816204 6.879731 8.452520 6.364824 4.026430 47 H 5.399155 6.987035 8.883118 7.543813 5.152027 48 H 6.713366 8.115236 9.923414 8.071533 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505811 6.443051 6.090449 4.754890 4.373842 47 H 4.904111 6.914499 6.016787 4.936839 4.823156 48 H 3.546362 5.176248 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084466624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710312841 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000148 -0.000000862 -0.000000578 2 9 0.000000006 -0.000000386 -0.000000255 3 9 0.000000765 0.000000845 0.000000420 4 8 0.000000173 0.000000199 0.000000114 5 7 -0.000000518 0.000000176 0.000000319 6 7 -0.000000582 0.000000405 0.000000489 7 7 -0.000000754 0.000000545 0.000000669 8 7 0.000000111 -0.000000309 -0.000000197 9 7 -0.000000175 0.000000292 0.000000350 10 6 -0.000000709 0.000000557 0.000000785 11 6 -0.000000625 0.000000432 0.000000444 12 6 -0.000000360 -0.000000054 0.000000033 13 6 0.000000117 -0.000000081 -0.000000048 14 6 0.000000309 -0.000000257 -0.000000279 15 6 0.000000681 -0.000000253 -0.000000402 16 6 0.000000164 -0.000000413 -0.000000404 17 6 -0.000000116 -0.000000751 -0.000000611 18 6 -0.000000109 -0.000000417 -0.000000281 19 6 -0.000000249 0.000000195 0.000000155 20 6 -0.000000098 -0.000000263 -0.000000177 21 6 -0.000000328 -0.000000465 -0.000000284 22 6 -0.000000386 -0.000000260 -0.000000106 23 6 -0.000000165 0.000000032 0.000000067 24 6 0.000000060 0.000000178 0.000000113 25 6 0.000000061 0.000000058 0.000000010 26 6 0.000000206 0.000000156 0.000000027 27 6 0.000000453 0.000000437 0.000000201 28 6 0.000000566 0.000000550 0.000000256 29 6 0.000000463 0.000000378 0.000000145 30 6 0.000000288 0.000000072 -0.000000013 31 6 0.000000110 -0.000000020 -0.000000077 32 1 -0.000000801 0.000000773 0.000000885 33 1 -0.000000537 0.000000292 0.000000396 34 1 0.000000095 0.000000174 0.000000050 35 1 0.000000119 -0.000000426 -0.000000448 36 1 -0.000000285 -0.000000930 -0.000000679 37 1 -0.000000478 -0.000000680 -0.000000364 38 1 -0.000000538 -0.000000411 -0.000000145 39 1 0.000000216 0.000000423 0.000000275 40 1 0.000000271 0.000000137 0.000000059 41 1 0.000000492 0.000000576 0.000000294 42 1 0.000000596 0.000000483 0.000000177 43 1 0.000000217 -0.000000082 -0.000000123 44 1 -0.000000481 -0.000000231 -0.000000031 45 1 -0.000000471 -0.000000180 0.000000033 46 1 0.000000781 -0.000000047 -0.000000280 47 1 0.000000805 -0.000000433 -0.000000609 48 1 0.000000790 -0.000000154 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000023 Search for a local minimum. Step number 58 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 26 30 31 35 36 38 39 40 41 44 45 46 47 48 49 51 52 53 54 55 56 58 DE= -3.59D-11 DEPred=-5.77D-12 R= 6.23D+00 Trust test= 6.23D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00024 0.00223 0.00307 0.00315 0.00384 Eigenvalues --- 0.00714 0.00939 0.01021 0.01500 0.01554 Eigenvalues --- 0.01780 0.01842 0.01912 0.01982 0.02057 Eigenvalues --- 0.02092 0.02142 0.02144 0.02155 0.02187 Eigenvalues --- 0.02198 0.02208 0.02218 0.02235 0.02240 Eigenvalues --- 0.02261 0.02269 0.02294 0.02303 0.02323 Eigenvalues --- 0.02524 0.02649 0.03443 0.04373 0.04716 Eigenvalues --- 0.04871 0.04905 0.05207 0.05359 0.05552 Eigenvalues --- 0.05656 0.05785 0.06361 0.06441 0.07092 Eigenvalues --- 0.07942 0.08118 0.08353 0.09950 0.12505 Eigenvalues --- 0.14086 0.15002 0.15314 0.15475 0.15741 Eigenvalues --- 0.15795 0.15949 0.15971 0.15975 0.15997 Eigenvalues --- 0.16016 0.16021 0.16218 0.17074 0.17387 Eigenvalues --- 0.18524 0.19496 0.20185 0.21397 0.21980 Eigenvalues --- 0.22314 0.22550 0.22784 0.22950 0.23429 Eigenvalues --- 0.23663 0.23842 0.24025 0.24603 0.24986 Eigenvalues --- 0.25131 0.25265 0.25661 0.25803 0.26357 Eigenvalues --- 0.26537 0.26937 0.28724 0.29667 0.30822 Eigenvalues --- 0.32216 0.33021 0.33868 0.34470 0.34514 Eigenvalues --- 0.34607 0.34803 0.35029 0.35294 0.35409 Eigenvalues --- 0.35451 0.35519 0.35598 0.35707 0.35836 Eigenvalues --- 0.35950 0.36146 0.36379 0.37052 0.37795 Eigenvalues --- 0.39123 0.40494 0.40905 0.42651 0.43331 Eigenvalues --- 0.44082 0.44770 0.45429 0.45657 0.46141 Eigenvalues --- 0.46778 0.47149 0.47287 0.47788 0.48166 Eigenvalues --- 0.48418 0.50149 0.50782 0.51778 0.52080 Eigenvalues --- 0.54041 0.54757 0.55032 0.57405 0.58913 Eigenvalues --- 0.61054 0.63861 1.27264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.07649435D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37671306D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86338 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 0.00000 0.00000 2.26391 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85489 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00001 0.00001 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00001 -0.00001 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24340 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00001 0.00001 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00001 -0.00001 -3.10853 D5 1.17170 -0.00000 0.00000 0.00001 0.00001 1.17171 D6 -0.94569 0.00000 0.00000 0.00002 0.00002 -0.94568 D7 -3.04305 0.00000 0.00000 0.00002 0.00002 -3.04303 D8 0.00975 -0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 -0.00000 -0.00000 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-3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 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=-2.966543D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932668 6.655188 2 9 0 -2.048447 10.786328 2.831794 3 9 0 2.369565 9.510036 -0.033323 4 8 0 1.063259 8.401870 4.432486 5 7 0 1.116157 11.122841 5.115061 6 7 0 2.082036 10.826816 6.007322 7 7 0 2.796622 12.409238 4.554819 8 7 0 -0.504009 7.371624 6.474167 9 7 0 3.790340 4.335404 11.992553 10 6 0 3.063901 11.625427 5.630531 11 6 0 1.562624 12.059128 4.254256 12 6 0 -0.124549 10.393516 5.118203 13 6 0 -0.076252 9.167885 4.167955 14 6 0 -1.366542 8.305744 4.350764 15 6 0 -1.345546 7.084261 3.427060 16 6 0 -1.491305 7.859261 5.778575 17 6 0 -2.204451 7.262027 8.025254 18 6 0 -0.879868 7.033829 7.754585 19 6 0 3.001860 4.798001 11.275751 20 6 0 0.115779 6.469316 8.673834 21 6 0 -0.119568 6.404952 10.053557 22 6 0 0.820878 5.856409 10.908794 23 6 0 2.028334 5.364752 10.395348 24 6 0 2.278117 5.434456 9.019398 25 6 0 1.329002 5.981844 8.171416 26 6 0 0.036606 9.654005 2.730892 27 6 0 1.163755 9.344255 1.971460 28 6 0 1.277944 9.821939 0.674968 29 6 0 0.301299 10.612532 0.089001 30 6 0 -0.827812 10.929817 0.836439 31 6 0 -0.939402 10.449645 2.130141 32 1 0 4.007921 11.647184 6.157429 33 1 0 0.960284 12.445443 3.443361 34 1 0 0.944294 8.018623 5.319630 35 1 0 -2.230674 8.930549 4.106711 36 1 0 -2.751812 7.052571 8.932892 37 1 0 -1.038890 6.806119 10.468492 38 1 0 0.634305 5.812723 11.976563 39 1 0 3.215047 5.056904 8.623782 40 1 0 1.516987 6.032259 7.104691 41 1 0 1.949463 8.739780 2.406799 42 1 0 0.429776 10.968711 -0.926763 43 1 0 -1.624437 11.544369 0.431904 44 1 0 -0.941875 11.060925 4.837142 45 1 0 -0.279921 10.058429 6.145527 46 1 0 -0.449788 6.490522 3.621294 47 1 0 -2.227582 6.459943 3.592030 48 1 0 -1.333198 7.398129 2.380229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862865 0.000000 3 F 8.714629 5.418178 0.000000 4 O 4.646084 4.234450 4.783086 0.000000 5 N 5.422758 3.916793 5.538775 2.805778 0.000000 6 N 5.875131 5.210231 6.189182 3.065677 1.347843 7 N 7.611269 5.392341 5.444152 4.367895 2.189212 8 N 2.554529 5.226124 7.428167 2.772400 4.306244 9 N 9.348537 12.634294 13.168793 9.007094 10.025989 10 C 7.164571 5.888389 6.085740 3.978593 2.076538 11 C 6.596571 4.084514 5.052956 3.695493 1.347944 12 C 4.077563 3.013860 5.791318 2.418212 1.439193 13 C 4.024872 2.879972 4.873379 1.398299 2.478044 14 C 2.843207 2.987568 5.884644 2.433074 3.831968 15 C 3.720680 3.814933 5.626783 2.923921 5.021897 16 C 1.737434 4.190662 7.170045 2.938057 4.229665 17 C 1.715597 6.278301 9.534980 4.988503 5.865283 18 C 2.543126 6.299262 8.794426 4.084559 5.260345 19 C 8.189819 11.518076 12.267771 7.973476 9.028487 20 C 3.982412 7.579571 9.494214 4.756208 5.943140 21 C 4.703171 8.664346 10.843545 6.081381 6.940766 22 C 6.076481 9.888127 11.639473 6.962807 7.835166 23 C 6.764798 10.159773 11.227511 6.761005 7.865691 24 C 6.291202 9.254628 9.928266 5.596534 6.996551 25 C 4.975424 7.937367 8.991588 4.461697 5.984685 26 C 5.246039 2.374823 3.619988 2.348889 3.001195 27 C 6.417174 3.624637 2.345339 2.637203 3.612183 28 C 7.585787 4.080051 1.338132 4.022639 4.629573 29 C 7.818337 3.615857 2.346953 4.932896 5.117195 30 C 6.893040 2.343498 3.604925 4.785208 4.703497 31 C 5.569064 1.354863 4.063583 3.674892 3.686226 32 H 7.937914 6.962795 6.751076 4.709408 3.118296 33 H 6.803119 3.489862 4.763405 4.164067 2.137324 34 H 4.155298 4.775565 5.736708 0.973682 3.115694 35 H 2.840149 2.258880 6.215938 3.351958 4.126038 36 H 2.453373 7.187424 10.614172 6.052192 6.790001 37 H 4.428951 8.670664 11.367359 6.587778 7.206770 38 H 6.778183 10.749916 12.685370 7.987539 8.689634 39 H 7.116377 9.699370 9.771933 5.778057 7.315193 40 H 4.911495 7.319231 7.985804 3.600223 5.480266 41 H 6.564635 4.511349 2.593063 2.236727 3.702440 42 H 8.854127 4.505730 2.586262 5.975911 6.082640 43 H 7.323747 2.552231 4.506329 5.753578 5.442472 44 H 4.157451 2.306800 6.090347 3.354830 2.077635 45 H 3.481506 3.826009 6.745273 2.735477 2.035649 46 H 4.211278 4.651126 5.515655 2.569162 5.112915 47 H 3.483174 4.396324 6.601516 3.912427 5.936568 48 H 4.615693 3.492190 4.898555 3.310931 5.229926 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340960 6.321046 0.000000 9 N 8.993317 11.022439 7.623166 0.000000 10 C 1.320534 1.357555 5.615741 9.702962 0.000000 11 C 2.204908 1.317446 5.583160 11.157952 2.082322 12 C 2.418119 3.593574 3.333836 9.964124 3.456342 13 C 3.285351 4.348498 2.954343 9.976359 4.247259 14 C 4.581777 5.849122 2.474951 10.037628 5.682159 15 C 5.693223 6.839939 3.174211 10.358630 6.702290 16 C 4.650536 6.370729 1.302456 8.884080 5.912346 17 C 5.929060 7.971727 2.304211 7.761579 7.247723 18 C 5.119820 7.256039 1.376534 6.859498 6.414647 19 C 8.059097 10.155982 6.478415 1.161681 8.859238 20 C 5.473962 7.709466 2.456996 5.391649 6.673724 21 C 6.385293 8.648221 3.727503 4.830126 7.546588 22 C 7.093652 9.338957 4.870022 3.507948 8.134665 23 C 7.006555 9.182965 5.080941 2.591387 7.935486 24 C 6.179693 8.297524 4.239227 3.512035 7.101408 25 C 5.359489 7.519646 2.858684 4.834257 6.427752 26 C 4.036615 4.305311 4.417424 11.320619 4.632378 27 C 4.396523 4.328293 5.191058 11.506948 4.712017 28 C 5.485466 4.904462 6.542943 12.825831 5.567748 29 C 6.184129 5.422021 7.205716 13.902169 6.274272 30 C 5.934295 5.399218 6.674546 13.757635 6.213906 31 C 4.929896 4.865896 5.341755 12.530826 5.446250 32 H 2.098707 2.148565 6.224006 9.357251 1.081327 33 H 3.232982 2.146808 6.088808 12.119020 3.143461 34 H 3.106980 4.826339 1.961924 8.135969 4.195048 35 H 5.080120 6.129908 3.319106 10.934097 6.133263 36 H 6.794849 8.868287 3.346601 7.716494 8.101797 37 H 6.768177 9.004311 4.069462 5.634595 7.966460 38 H 7.928991 10.162278 5.831148 3.484722 8.942180 39 H 6.435951 8.413581 4.879564 3.492871 7.219964 40 H 4.950887 6.986070 2.505172 5.651429 5.987455 41 H 4.163779 4.335503 4.943163 10.708597 4.467816 42 H 7.129630 6.142053 8.281591 14.906471 7.097042 43 H 6.733357 6.106733 7.428061 14.660750 7.000915 44 H 3.250872 3.984220 4.059867 10.900753 4.122423 45 H 2.487642 4.185902 2.716089 9.138258 3.728519 46 H 5.559380 6.814825 2.986329 9.628146 6.538371 47 H 6.593635 7.846254 3.479738 10.549779 7.670561 48 H 6.047770 6.848027 4.177150 11.314933 6.911512 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324553 1.551605 0.000000 14 C 4.762061 2.547607 1.562547 0.000000 15 C 5.821598 3.911773 2.549807 1.531564 0.000000 16 C 5.411924 2.954076 2.511766 1.501186 2.480220 17 C 7.171015 4.752174 4.800029 3.910667 4.681101 18 C 6.593308 4.336879 4.250166 3.666145 4.352800 19 C 10.202782 8.888173 8.893336 8.907448 9.258988 20 C 7.271315 5.300906 5.255672 4.925309 5.481082 21 C 8.272325 6.345580 6.501998 6.139202 6.773104 22 C 9.127255 7.416880 7.563704 7.334289 7.885261 23 C 9.096405 7.600765 7.594309 7.530712 7.930751 24 C 8.191751 6.751622 6.558814 6.582095 6.864913 25 C 7.234093 5.558576 5.305968 5.221479 5.556747 26 C 3.230168 2.504416 1.521249 2.531919 2.999763 27 C 3.569425 3.558465 2.528501 3.625189 3.677355 28 C 4.230528 4.694255 3.802971 4.775314 4.685252 29 C 4.586167 5.051949 4.343663 5.124996 5.128687 30 C 4.320996 4.372151 3.842948 4.418877 4.665583 31 C 3.655467 3.097685 2.557465 3.116076 3.629430 32 H 3.125899 4.441732 5.175462 6.581346 7.545514 33 H 1.081482 2.862231 3.513095 4.834729 5.836042 34 H 4.224102 2.612109 1.920591 2.522123 3.114197 35 H 4.919236 2.756656 2.168320 1.093923 2.157349 36 H 8.097506 5.711066 5.859846 4.948263 5.682672 37 H 8.542757 6.506229 6.797159 6.307363 7.053592 38 H 9.975639 8.282307 8.528561 8.268697 8.867390 39 H 8.417505 7.205651 6.898347 7.057237 7.205213 40 H 6.667099 5.065702 4.582028 4.589944 4.777633 41 H 3.818483 3.793163 2.718173 3.868239 3.826063 42 H 5.414362 6.097519 5.427263 6.178223 6.098893 43 H 5.003270 5.053269 4.690696 5.090448 5.379712 44 H 2.758384 1.091995 2.186485 2.829829 4.238530 45 H 3.312805 1.091704 2.178381 2.733830 4.167888 46 H 5.954815 4.192836 2.758013 2.160461 1.092078 47 H 6.793753 4.714335 3.506118 2.173488 1.093150 48 H 5.798507 4.234346 2.812101 2.169766 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731674 6.613836 5.697836 0.000000 20 C 3.591265 2.536240 1.467993 4.229980 0.000000 21 C 4.719337 3.032380 2.501761 3.717440 1.401130 22 C 5.973001 4.409442 3.771986 2.451850 2.422368 23 C 6.318626 5.208980 4.268147 1.429709 2.800275 24 C 5.530927 4.941837 3.759070 2.453570 2.421994 25 C 4.147832 3.761053 2.481839 3.719789 1.400701 26 C 3.852790 6.226890 5.739577 10.265871 6.742927 27 C 4.873262 7.233873 6.554312 10.517456 7.367859 28 C 6.129245 8.526835 7.908899 11.856999 8.750574 29 C 6.570021 8.971553 8.541864 12.893609 9.534149 30 C 5.856044 8.186995 7.939911 12.698220 9.067039 31 C 4.508410 6.820089 6.580708 11.450625 7.731516 32 H 6.688302 7.830194 6.908288 8.609337 6.949200 33 H 5.700578 7.607699 7.159496 11.135427 7.986559 34 H 2.483580 4.219886 3.197873 7.076818 3.786485 35 H 2.118833 4.259065 4.327726 9.790428 5.694042 36 H 3.491323 1.080408 2.211997 6.608843 2.937750 37 H 4.827950 2.745140 2.728081 4.583870 2.160438 38 H 6.864516 5.076599 4.648538 2.669478 3.407052 39 H 6.172370 5.881476 4.629477 2.673092 3.406299 40 H 3.761162 4.026024 2.677763 4.596300 2.148630 41 H 4.897252 7.141834 6.286032 9.762349 6.913257 42 H 7.636805 10.040780 9.621033 13.913828 10.607290 43 H 6.494970 8.736923 8.632556 13.583266 9.834323 44 H 3.382134 5.117596 4.973211 9.809840 6.076324 45 H 2.537410 3.880341 3.478104 8.047446 4.408020 46 H 2.758997 4.803012 4.190972 8.565582 5.084139 47 H 2.698365 4.505258 4.412771 9.441858 5.596084 48 H 3.433132 5.713485 5.405731 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786962 2.411585 1.385470 0.000000 26 C 8.012624 9.050684 9.006029 7.897738 6.689869 27 C 8.695212 9.599926 9.356594 8.136447 7.054968 28 C 10.079026 10.984786 10.719860 9.480499 8.422925 29 C 10.824658 11.830408 11.693701 10.510579 9.371492 30 C 10.292292 11.397806 11.423672 10.334728 9.106930 31 C 8.933767 10.062860 10.147771 9.108590 7.848816 32 H 7.726382 8.140380 7.832476 7.055571 6.582464 33 H 9.019329 9.958287 9.980333 9.054436 8.016768 34 H 5.113296 5.994093 5.829330 4.705878 3.525500 35 H 6.797086 8.064157 8.390531 7.529034 6.155321 36 H 2.933259 4.254304 5.276107 5.284502 4.287113 37 H 1.085477 2.134139 3.389801 3.870899 3.400426 38 H 2.148723 1.084827 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154415 1.084848 2.148793 40 H 3.393084 3.871264 3.396390 2.145411 1.084335 41 H 8.258645 9.048284 8.672598 7.399976 6.420435 42 H 11.903659 12.898410 12.733811 11.531282 10.414140 43 H 11.011559 12.169538 12.280091 11.238595 9.978203 44 H 7.040260 8.188971 8.494833 7.714711 6.486242 45 H 5.352224 6.446505 6.739408 6.015299 4.828188 46 H 6.441301 7.424576 7.300428 6.139728 4.911869 47 H 6.796916 7.949364 8.099222 7.128062 5.817959 48 H 7.831938 8.930473 8.926178 7.808724 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442103 2.787224 2.384885 1.390764 0.000000 31 C 1.395184 2.381247 2.725466 2.394185 1.384443 32 H 5.611173 5.560135 6.390749 7.185776 7.225778 33 H 3.025379 3.438788 3.827229 3.878860 3.505774 34 H 3.193734 3.607729 4.993611 5.873779 5.631555 35 H 2.748968 4.031451 4.988169 5.038049 4.081639 36 H 7.280627 8.309333 9.596959 10.010454 9.180815 37 H 8.314902 9.137469 10.505998 11.136368 10.479784 38 H 10.029712 10.623282 12.008918 12.824319 12.346044 39 H 8.121697 8.175730 9.467923 10.592327 10.558339 40 H 5.868449 6.119163 7.467272 8.466209 8.293078 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402540 2.144765 1.084042 2.166084 43 H 3.408502 3.871014 3.383735 2.166647 1.084405 44 H 2.715352 3.948768 4.877128 4.928628 4.004476 45 H 3.453039 4.474046 5.692968 6.109530 5.407950 46 H 3.322201 3.670050 4.771187 5.480163 5.254109 47 H 4.008758 4.737792 5.665772 5.992532 5.434374 48 H 2.662388 3.192065 3.949789 4.272434 3.887355 31 32 33 34 35 31 C 0.000000 32 H 6.490698 0.000000 33 H 3.052305 4.158302 0.000000 34 H 4.430691 4.822258 4.808053 0.000000 35 H 2.807466 7.106731 4.793404 3.518977 0.000000 36 H 7.816800 8.631782 8.543868 5.258337 5.204844 37 H 9.100180 8.215319 9.227737 5.649244 6.812181 38 H 10.996801 8.904187 10.812713 7.019746 8.936638 39 H 9.407894 7.081195 9.301141 4.984527 8.066283 40 H 7.091777 6.215258 7.405686 2.731311 5.606508 41 H 3.368341 5.172763 3.973019 3.164651 4.516596 42 H 3.389504 7.965502 4.643292 6.927133 6.047144 43 H 2.133471 8.032165 4.069593 6.551269 4.550141 44 H 2.775162 5.156292 2.734543 3.611929 2.594809 45 H 4.087945 4.572732 3.812827 2.518256 3.038802 46 H 4.258863 7.272848 6.122177 2.676360 3.059561 47 H 4.440074 8.507070 6.783127 3.933813 2.523648 48 H 3.086968 7.800594 5.644971 3.769889 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718786 2.461848 0.000000 39 H 6.299336 4.955671 4.297979 0.000000 40 H 4.754576 4.294941 4.956052 2.478378 0.000000 41 H 8.218184 8.812502 10.093447 7.335949 5.439476 42 H 11.075714 12.220310 13.896829 11.572385 9.489723 43 H 9.680600 11.114269 13.085596 11.515844 9.207496 44 H 6.009821 7.058675 8.999961 8.225990 6.039476 45 H 4.786943 5.462744 7.270681 6.585726 4.512086 46 H 5.816208 6.879735 8.452525 6.364837 4.026446 47 H 5.399150 6.987027 8.883112 7.543822 5.152039 48 H 6.713364 8.115238 9.923417 8.071543 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953654 2.529258 0.000000 44 H 4.433297 5.925582 4.483941 0.000000 45 H 4.548305 7.165862 6.054852 1.776247 0.000000 46 H 3.505790 6.443030 6.090433 4.754894 4.373850 47 H 4.904094 6.914480 6.016774 4.936840 4.823156 48 H 3.546350 5.176228 4.590436 4.427825 4.729066 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340537 0.0735363 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5090633469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4716479569 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000017 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000083 -0.000001121 -0.000000641 2 9 -0.000000478 0.000000034 -0.000000651 3 9 0.000000450 0.000000939 0.000000736 4 8 0.000001117 0.000001234 -0.000001631 5 7 0.000000651 0.000000779 -0.000000681 6 7 -0.000000054 0.000000053 0.000002139 7 7 -0.000002000 0.000001043 0.000000520 8 7 0.000000580 0.000000884 -0.000000598 9 7 -0.000000636 0.000000494 -0.000000131 10 6 -0.000002022 -0.000000084 -0.000000310 11 6 0.000000271 0.000000300 0.000000130 12 6 -0.000000812 -0.000000995 0.000000020 13 6 -0.000000301 0.000000201 0.000000730 14 6 -0.000000629 -0.000001241 0.000000038 15 6 0.000000890 -0.000000057 -0.000000542 16 6 -0.000000403 -0.000000562 -0.000000303 17 6 0.000000082 -0.000000005 -0.000000389 18 6 -0.000000937 -0.000001315 -0.000000311 19 6 0.000000378 0.000000018 0.000000856 20 6 -0.000000336 -0.000000545 -0.000000084 21 6 -0.000000129 -0.000000315 0.000000465 22 6 -0.000000196 -0.000000538 -0.000000218 23 6 -0.000000408 0.000000017 0.000000051 24 6 -0.000000083 0.000000206 0.000000522 25 6 0.000000516 -0.000000022 -0.000000114 26 6 0.000001689 0.000000102 0.000000722 27 6 0.000000363 0.000000249 0.000000548 28 6 0.000000689 0.000000435 -0.000000086 29 6 0.000000309 0.000000314 0.000000335 30 6 0.000000319 0.000000025 -0.000000425 31 6 -0.000000056 0.000000214 -0.000000377 32 1 -0.000000729 0.000000741 0.000000912 33 1 -0.000000307 0.000000318 0.000001018 34 1 -0.000000079 0.000000319 0.000000181 35 1 0.000000029 -0.000000580 -0.000000426 36 1 -0.000000361 -0.000001082 -0.000000367 37 1 -0.000000706 -0.000000592 -0.000000537 38 1 -0.000000598 -0.000000320 -0.000000262 39 1 0.000000317 0.000000377 0.000000054 40 1 0.000000222 0.000000148 -0.000000377 41 1 0.000000655 0.000000588 0.000000578 42 1 0.000000604 0.000000522 0.000000360 43 1 0.000000201 0.000000039 -0.000000146 44 1 0.000000103 -0.000000365 -0.000000364 45 1 -0.000000519 -0.000000405 -0.000000023 46 1 0.000000868 0.000000028 -0.000000213 47 1 0.000000589 -0.000000419 -0.000000512 48 1 0.000000806 -0.000000057 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002139 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002080 RMS 0.000000389 Search for a local minimum. Step number 59 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 1.23D-10 DEPred=-2.97D-12 R=-4.15D+01 Trust test=-4.15D+01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00070 0.00228 0.00288 0.00328 0.00417 Eigenvalues --- 0.00602 0.00807 0.01032 0.01484 0.01556 Eigenvalues --- 0.01727 0.01820 0.01943 0.02040 0.02075 Eigenvalues --- 0.02135 0.02142 0.02155 0.02184 0.02196 Eigenvalues --- 0.02200 0.02209 0.02222 0.02235 0.02245 Eigenvalues --- 0.02262 0.02275 0.02300 0.02305 0.02395 Eigenvalues --- 0.02526 0.02941 0.03441 0.04410 0.04637 Eigenvalues --- 0.04814 0.05143 0.05251 0.05401 0.05502 Eigenvalues --- 0.05621 0.05757 0.06148 0.06691 0.06917 Eigenvalues --- 0.08065 0.08177 0.08752 0.09945 0.12534 Eigenvalues --- 0.14814 0.14884 0.15066 0.15629 0.15751 Eigenvalues --- 0.15830 0.15963 0.15968 0.15980 0.16001 Eigenvalues --- 0.16011 0.16035 0.16225 0.17095 0.18417 Eigenvalues --- 0.19305 0.19590 0.19756 0.21342 0.21919 Eigenvalues --- 0.22097 0.22405 0.22787 0.23369 0.23507 Eigenvalues --- 0.23838 0.23967 0.24184 0.24642 0.25007 Eigenvalues --- 0.25193 0.25522 0.25799 0.25930 0.26528 Eigenvalues --- 0.26919 0.28206 0.29234 0.30674 0.30903 Eigenvalues --- 0.32520 0.33590 0.33944 0.34461 0.34529 Eigenvalues --- 0.34604 0.34824 0.35011 0.35289 0.35400 Eigenvalues --- 0.35451 0.35524 0.35584 0.35698 0.35873 Eigenvalues --- 0.35986 0.36448 0.36593 0.37014 0.37817 Eigenvalues --- 0.39253 0.39837 0.40883 0.42508 0.43198 Eigenvalues --- 0.43987 0.44702 0.45363 0.45627 0.46019 Eigenvalues --- 0.46681 0.47197 0.47752 0.48000 0.48095 Eigenvalues --- 0.48745 0.49822 0.50931 0.51273 0.52447 Eigenvalues --- 0.53985 0.54762 0.55173 0.57503 0.59057 Eigenvalues --- 0.61147 0.64430 1.27451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.21060877D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.98556527D-04 Quartic linear search produced a step of -0.98379. Iteration 1 RMS(Cart)= 0.00001819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00001 -0.00000 -0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A5 2.26391 -0.00000 -0.00000 0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01404 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21156 -0.00000 0.00000 -0.00000 0.00000 2.21156 A15 1.95209 -0.00000 -0.00000 0.00000 -0.00000 1.95209 A16 1.91236 -0.00000 -0.00001 -0.00000 -0.00001 1.91235 A17 1.85489 0.00000 0.00000 -0.00000 0.00000 1.85490 A18 1.92671 0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.013931D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932653 6.655191 2 9 0 -2.048455 10.786326 2.831780 3 9 0 2.369584 9.510053 -0.033304 4 8 0 1.063259 8.401869 4.432473 5 7 0 1.116160 11.122835 5.115052 6 7 0 2.082061 10.826791 6.007285 7 7 0 2.796605 12.409252 4.554802 8 7 0 -0.504008 7.371635 6.474175 9 7 0 3.790340 4.335404 11.992559 10 6 0 3.063914 11.625411 5.630486 11 6 0 1.562604 12.059144 4.254260 12 6 0 -0.124546 10.393509 5.118204 13 6 0 -0.076256 9.167882 4.167954 14 6 0 -1.366547 8.305742 4.350769 15 6 0 -1.345553 7.084260 3.427066 16 6 0 -1.491308 7.859261 5.778581 17 6 0 -2.204454 7.262020 8.025259 18 6 0 -0.879870 7.033828 7.754591 19 6 0 3.001858 4.797999 11.275758 20 6 0 0.115777 6.469315 8.673840 21 6 0 -0.119572 6.404946 10.053562 22 6 0 0.820873 5.856402 10.908799 23 6 0 2.028331 5.364749 10.395355 24 6 0 2.278117 5.434458 9.019405 25 6 0 1.329002 5.981847 8.171422 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163761 9.344265 1.971468 28 6 0 1.277955 9.821949 0.674978 29 6 0 0.301311 10.612537 0.089005 30 6 0 -0.827807 10.929817 0.836433 31 6 0 -0.939404 10.449645 2.130135 32 1 0 4.007948 11.647158 6.157360 33 1 0 0.960239 12.445484 3.443396 34 1 0 0.944308 8.018636 5.319626 35 1 0 -2.230679 8.930548 4.106716 36 1 0 -2.751816 7.052553 8.932894 37 1 0 -1.038896 6.806110 10.468495 38 1 0 0.634298 5.812713 11.976567 39 1 0 3.215048 5.056910 8.623788 40 1 0 1.516988 6.032265 7.104697 41 1 0 1.949470 8.739796 2.406815 42 1 0 0.429795 10.968720 -0.926757 43 1 0 -1.624430 11.544368 0.431894 44 1 0 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6.278319 9.534984 4.988518 5.865294 18 C 2.543125 6.299278 8.794427 4.084574 5.260350 19 C 8.189819 11.518094 12.267767 7.973493 9.028494 20 C 3.982412 7.579588 9.494214 4.756225 5.943146 21 C 4.703171 8.664365 10.843545 6.081400 6.940778 22 C 6.076481 9.888146 11.639472 6.962826 7.835178 23 C 6.764798 10.159791 11.227508 6.761022 7.865698 24 C 6.291201 9.254643 9.928262 5.596548 6.996553 25 C 4.975424 7.937381 8.991584 4.461711 5.984685 26 C 5.246049 2.374825 3.619987 2.348882 3.001184 27 C 6.417182 3.624639 2.345338 2.637187 3.612160 28 C 7.585798 4.080052 1.338132 4.022623 4.629551 29 C 7.818351 3.615856 2.346953 4.932884 5.117181 30 C 6.893057 2.343497 3.604925 4.785202 4.703492 31 C 5.569079 1.354863 4.063583 3.674889 3.686226 32 H 7.937941 6.962796 6.750984 4.709387 3.118294 33 H 6.803118 3.489859 4.763450 4.164098 2.137322 34 H 4.155319 4.775575 5.736689 0.973682 3.115676 35 H 2.840152 2.258889 6.215949 3.351962 4.126039 36 H 2.453374 7.187445 10.614177 6.052209 6.790018 37 H 4.428949 8.670683 11.367359 6.587796 7.206784 38 H 6.778182 10.749936 12.685368 7.987558 8.689648 39 H 7.116376 9.699383 9.771926 5.778067 7.315190 40 H 4.911494 7.319242 7.985799 3.600232 5.480260 41 H 6.564640 4.511351 2.593063 2.236707 3.702408 42 H 8.854142 4.505729 2.586262 5.975898 6.082624 43 H 7.323768 2.552230 4.506329 5.753574 5.442471 44 H 4.157465 2.306817 6.090333 3.354825 2.077632 45 H 3.481519 3.826029 6.745260 2.735479 2.035653 46 H 4.211268 4.651130 5.515674 2.569163 5.112912 47 H 3.483166 4.396322 6.601535 3.912431 5.936566 48 H 4.615689 3.492185 4.898573 3.310921 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340950 6.321046 0.000000 9 N 8.993322 11.022466 7.623168 0.000000 10 C 1.320533 1.357555 5.615736 9.702983 0.000000 11 C 2.204910 1.317445 5.583158 11.157968 2.082320 12 C 2.418122 3.593573 3.333823 9.964123 3.456341 13 C 3.285338 4.348501 2.954341 9.976365 4.247248 14 C 4.581772 5.849125 2.474951 10.037631 5.682154 15 C 5.693207 6.839942 3.174217 10.358633 6.702277 16 C 4.650538 6.370734 1.302456 8.884081 5.912349 17 C 5.929083 7.971741 2.304212 7.761579 7.247746 18 C 5.119832 7.256052 1.376536 6.859499 6.414662 19 C 8.059105 10.156010 6.478418 1.161681 8.859261 20 C 5.473973 7.709485 2.456998 5.391650 6.673743 21 C 6.385316 8.648245 3.727505 4.830127 7.546618 22 C 7.093674 9.338985 4.870024 3.507949 8.134697 23 C 7.006565 9.182991 5.080943 2.591387 7.935509 24 C 6.179689 8.297545 4.239230 3.512034 7.101419 25 C 5.359484 7.519663 2.858686 4.834257 6.427760 26 C 4.036589 4.305300 4.417426 11.320625 4.632350 27 C 4.396473 4.328272 5.191058 11.506949 4.711966 28 C 5.485416 4.904433 6.542944 12.825829 5.567691 29 C 6.184094 5.421994 7.205719 13.902170 6.274226 30 C 5.934277 5.399199 6.674551 13.757642 6.213878 31 C 4.929886 4.865885 5.341760 12.530836 5.446232 32 H 2.098706 2.148565 6.224003 9.357278 1.081327 33 H 3.232983 2.146806 6.088808 12.119038 3.143458 34 H 3.106943 4.826331 1.961941 8.135978 4.195020 35 H 5.080121 6.129906 3.319106 10.934100 6.133260 36 H 6.794882 8.868308 3.346603 7.716493 8.101830 37 H 6.768209 9.004334 4.069462 5.634597 7.966496 38 H 7.929018 10.162308 5.831149 3.484724 8.942217 39 H 6.435936 8.413600 4.879566 3.492871 7.219966 40 H 4.950868 6.986082 2.505174 5.651430 5.987450 41 H 4.163713 4.335480 4.943161 10.708593 4.467753 42 H 7.129591 6.142020 8.281594 14.906471 7.096990 43 H 6.733348 6.106713 7.428069 14.660760 7.000893 44 H 3.250878 3.984208 4.059856 10.900752 4.122421 45 H 2.487657 4.185905 2.716073 9.138255 3.728529 46 H 5.559359 6.814834 2.986333 9.628147 6.538357 47 H 6.593626 7.846256 3.479751 10.549788 7.670553 48 H 6.047745 6.848021 4.177153 11.314934 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547606 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480221 17 C 7.171022 4.752180 4.800036 3.910667 4.681099 18 C 6.593315 4.336878 4.250170 3.666146 4.352801 19 C 10.202800 8.888173 8.893343 8.907452 9.258992 20 C 7.271326 5.300906 5.255678 4.925311 5.481084 21 C 8.272338 6.345583 6.502006 6.139204 6.773105 22 C 9.127271 7.416883 7.563712 7.334292 7.885263 23 C 9.096421 7.600766 7.594316 7.530715 7.930754 24 C 8.191766 6.751618 6.558819 6.582098 6.864917 25 C 7.234105 5.558571 5.305971 5.221481 5.556751 26 C 3.230170 2.504412 1.521249 2.531927 2.999771 27 C 3.569423 3.558454 2.528498 3.625198 3.677369 28 C 4.230523 4.694246 3.802969 4.775324 4.685267 29 C 4.586162 5.051947 4.343663 5.125006 5.128699 30 C 4.320993 4.372157 3.842951 4.418887 4.665592 31 C 3.655467 3.097693 2.557469 3.116085 3.629436 32 H 3.125897 4.441733 5.175448 6.581340 7.545496 33 H 1.081481 2.862227 3.513115 4.834742 5.836066 34 H 4.224098 2.612096 1.920590 2.522135 3.114210 35 H 4.919236 2.756657 2.168322 1.093923 2.157348 36 H 8.097517 5.711076 5.859854 4.948264 5.682668 37 H 8.542768 6.506235 6.797166 6.307363 7.053590 38 H 9.975655 8.282312 8.528569 8.268699 8.867390 39 H 8.417519 7.205644 6.898350 7.057239 7.205217 40 H 6.667109 5.065693 4.582028 4.589945 4.777636 41 H 3.818480 3.793144 2.718167 3.868247 3.826081 42 H 5.414353 6.097517 5.427263 6.178234 6.098907 43 H 5.003265 5.053279 4.690701 5.090460 5.379720 44 H 2.758367 1.091995 2.186479 2.829826 4.238525 45 H 3.312803 1.091705 2.178380 2.733828 4.167884 46 H 5.954829 4.192832 2.758014 2.160460 1.092078 47 H 6.793759 4.714332 3.506117 2.173487 1.093150 48 H 5.798510 4.234338 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032380 2.501763 3.717440 1.401131 22 C 5.973003 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800276 24 C 5.530929 4.941837 3.759071 2.453571 2.421994 25 C 4.147833 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739583 10.265879 6.742934 27 C 4.873268 7.233878 6.554315 10.517459 7.367862 28 C 6.129252 8.526842 7.908903 11.857000 8.750577 29 C 6.570030 8.971564 8.541871 12.893613 9.534155 30 C 5.856055 8.187008 7.939921 12.698229 9.067049 31 C 4.508420 6.820102 6.580719 11.450636 7.731527 32 H 6.688307 7.830225 6.908308 8.609367 6.949225 33 H 5.700581 7.607697 7.159499 11.135445 7.986567 34 H 2.483599 4.219908 3.197894 7.076830 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608842 2.937748 37 H 4.827949 2.745138 2.728080 4.583871 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026024 2.677763 4.596303 2.148630 41 H 4.897255 7.141836 6.286032 9.762348 6.913256 42 H 7.636815 10.040791 9.621040 13.913831 10.607295 43 H 6.494983 8.736940 8.632568 13.583277 9.834336 44 H 3.382132 5.117603 4.973212 9.809840 6.076324 45 H 2.537406 3.880348 3.478102 8.047444 4.408018 46 H 2.758995 4.803006 4.190969 8.565584 5.084137 47 H 2.698368 4.505258 4.412775 9.441867 5.596090 48 H 3.433132 5.713484 5.405730 10.231507 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012633 9.050693 9.006037 7.897744 6.689874 27 C 8.695216 9.599929 9.356596 8.136448 7.054969 28 C 10.079030 10.984789 10.719861 9.480499 8.422925 29 C 10.824665 11.830415 11.693705 10.510581 9.371495 30 C 10.292304 11.397817 11.423681 10.334736 9.106937 31 C 8.933780 10.062872 10.147782 9.108599 7.848824 32 H 7.726422 8.140422 7.832506 7.055583 6.582472 33 H 9.019335 9.958297 9.980349 9.054456 8.016784 34 H 5.113315 5.994110 5.829344 4.705889 3.525513 35 H 6.797089 8.064160 8.390535 7.529037 6.155323 36 H 2.933258 4.254302 5.276105 5.284500 4.287112 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258644 9.048283 8.672597 7.399974 6.420433 42 H 11.903666 12.898416 12.733815 11.531283 10.414142 43 H 11.011574 12.169553 12.280102 11.238604 9.978211 44 H 7.040265 8.188975 8.494834 7.714708 6.486238 45 H 5.352227 6.446508 6.739407 6.015293 4.828181 46 H 6.441299 7.424575 7.300429 6.139730 4.911870 47 H 6.796921 7.949369 8.099230 7.128072 5.817968 48 H 7.831938 8.930473 8.926179 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560073 6.390678 7.185718 7.225743 33 H 3.025409 3.438831 3.827273 3.878895 3.505796 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748974 4.031460 4.988180 5.038062 4.081652 36 H 7.280637 8.309340 9.596967 10.010467 9.180831 37 H 8.314909 9.137472 10.506001 11.136376 10.479796 38 H 10.029720 10.623286 12.008921 12.824326 12.346056 39 H 8.121701 8.175729 9.467920 10.592327 10.558343 40 H 5.868451 6.119162 7.467270 8.466210 8.293082 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877118 4.928625 4.004480 45 H 3.453037 4.474036 5.692961 6.109529 5.407957 46 H 3.322211 3.670067 4.771204 5.480176 5.254119 47 H 4.008765 4.737806 5.665788 5.992544 5.434380 48 H 2.662390 3.192077 3.949803 4.272445 3.887360 31 32 33 34 35 31 C 0.000000 32 H 6.490676 0.000000 33 H 3.052322 4.158300 0.000000 34 H 4.430691 4.822226 4.808064 0.000000 35 H 2.807476 7.106728 4.793405 3.518988 0.000000 36 H 7.816815 8.631824 8.543866 5.258360 5.204848 37 H 9.100192 8.215368 9.227736 5.649263 6.812181 38 H 10.996814 8.904237 10.812720 7.019763 8.936641 39 H 9.407901 7.081195 9.301164 4.984533 8.066285 40 H 7.091782 6.215251 7.405705 2.731320 5.606509 41 H 3.368342 5.172685 3.973060 3.164631 4.516603 42 H 3.389503 7.965437 4.643323 6.927122 6.047158 43 H 2.133472 8.032136 4.069603 6.551269 4.550155 44 H 2.775166 5.156292 2.734513 3.611918 2.594810 45 H 4.087953 4.572746 3.812816 2.518247 3.038804 46 H 4.258871 7.272827 6.122212 2.676373 3.059560 47 H 4.440077 8.507059 6.783144 3.933833 2.523645 48 H 3.086969 7.800564 5.644995 3.769893 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299333 4.955672 4.297981 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812500 10.093446 7.335945 5.439473 42 H 11.075727 12.220317 13.896835 11.572383 9.489723 43 H 9.680620 11.114284 13.085611 11.515850 9.207502 44 H 6.009834 7.058681 8.999967 8.225984 6.039468 45 H 4.786955 5.462749 7.270685 6.585717 4.512074 46 H 5.816199 6.879730 8.452522 6.364840 4.026448 47 H 5.399147 6.987028 8.883116 7.543832 5.152049 48 H 6.713361 8.115235 9.923416 8.071544 5.684163 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433277 5.925579 4.483950 0.000000 45 H 4.548287 7.165860 6.054863 1.776249 0.000000 46 H 3.505812 6.443044 6.090442 4.754889 4.373844 47 H 4.904113 6.914494 6.016780 4.936836 4.823154 48 H 3.546366 5.176241 4.590441 4.427817 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084726427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710572641 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000012 -0.000010 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000014 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000848 -0.000000786 2 9 -0.000000080 -0.000000369 -0.000000236 3 9 0.000000757 0.000000861 0.000000412 4 8 0.000000143 0.000000241 0.000000096 5 7 -0.000000259 -0.000000043 0.000000447 6 7 -0.000000775 0.000000255 0.000000135 7 7 -0.000000501 0.000000442 0.000000605 8 7 -0.000000133 -0.000000298 -0.000000130 9 7 -0.000000162 0.000000185 0.000000409 10 6 -0.000000655 0.000000824 0.000000995 11 6 -0.000000965 0.000000593 0.000000591 12 6 -0.000000379 0.000000264 0.000000182 13 6 0.000000081 -0.000000110 -0.000000032 14 6 0.000000345 -0.000000294 -0.000000281 15 6 0.000000627 -0.000000356 -0.000000399 16 6 0.000000042 -0.000000293 -0.000000448 17 6 -0.000000127 -0.000000748 -0.000000519 18 6 0.000000051 -0.000000487 -0.000000262 19 6 -0.000000353 0.000000429 -0.000000024 20 6 -0.000000017 -0.000000261 -0.000000262 21 6 -0.000000348 -0.000000411 -0.000000322 22 6 -0.000000290 -0.000000307 -0.000000058 23 6 -0.000000140 -0.000000036 0.000000061 24 6 0.000000044 0.000000172 0.000000080 25 6 0.000000080 -0.000000026 0.000000050 26 6 0.000000216 0.000000133 -0.000000073 27 6 0.000000377 0.000000455 0.000000253 28 6 0.000000549 0.000000563 0.000000284 29 6 0.000000528 0.000000376 0.000000119 30 6 0.000000267 0.000000094 0.000000004 31 6 0.000000287 -0.000000071 -0.000000026 32 1 -0.000000820 0.000000769 0.000000880 33 1 -0.000000536 0.000000192 0.000000283 34 1 0.000000125 0.000000099 0.000000010 35 1 0.000000211 -0.000000517 -0.000000392 36 1 -0.000000274 -0.000000955 -0.000000603 37 1 -0.000000511 -0.000000641 -0.000000348 38 1 -0.000000535 -0.000000401 -0.000000147 39 1 0.000000144 0.000000435 0.000000315 40 1 0.000000260 0.000000135 0.000000117 41 1 0.000000464 0.000000584 0.000000271 42 1 0.000000594 0.000000465 0.000000185 43 1 0.000000206 -0.000000092 -0.000000119 44 1 -0.000000431 -0.000000258 0.000000014 45 1 -0.000000478 -0.000000135 -0.000000046 46 1 0.000000775 -0.000000011 -0.000000295 47 1 0.000000847 -0.000000435 -0.000000618 48 1 0.000000800 -0.000000162 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000995 RMS 0.000000417 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 0.000000057 Search for a local minimum. Step number 60 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 59 60 DE= -9.82D-11 DEPred=-1.01D-10 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00178 0.00231 0.00320 0.00388 0.00584 Eigenvalues --- 0.00681 0.00798 0.01026 0.01122 0.01544 Eigenvalues --- 0.01702 0.01817 0.01949 0.02037 0.02078 Eigenvalues --- 0.02129 0.02143 0.02155 0.02188 0.02193 Eigenvalues --- 0.02199 0.02209 0.02222 0.02236 0.02244 Eigenvalues --- 0.02264 0.02274 0.02297 0.02318 0.02408 Eigenvalues --- 0.02528 0.02973 0.03531 0.04416 0.04645 Eigenvalues --- 0.04964 0.05131 0.05308 0.05341 0.05411 Eigenvalues --- 0.05617 0.05742 0.06407 0.06838 0.06982 Eigenvalues --- 0.08053 0.08181 0.09047 0.09848 0.12557 Eigenvalues --- 0.14677 0.14970 0.15108 0.15654 0.15795 Eigenvalues --- 0.15839 0.15937 0.15974 0.15980 0.16002 Eigenvalues --- 0.16004 0.16040 0.16184 0.16939 0.18205 Eigenvalues --- 0.19466 0.19770 0.20297 0.21504 0.21991 Eigenvalues --- 0.22258 0.22375 0.22687 0.23464 0.23610 Eigenvalues --- 0.23646 0.23846 0.24166 0.24643 0.24950 Eigenvalues --- 0.25065 0.25220 0.25764 0.25893 0.26807 Eigenvalues --- 0.27236 0.27329 0.29179 0.30362 0.30790 Eigenvalues --- 0.32987 0.33483 0.34022 0.34392 0.34538 Eigenvalues --- 0.34561 0.34779 0.35183 0.35363 0.35416 Eigenvalues --- 0.35446 0.35500 0.35536 0.35686 0.35875 Eigenvalues --- 0.35971 0.36445 0.36785 0.37452 0.37697 Eigenvalues --- 0.39603 0.39969 0.40840 0.42684 0.43892 Eigenvalues --- 0.44539 0.44991 0.45530 0.45700 0.46190 Eigenvalues --- 0.46863 0.47232 0.47786 0.47989 0.48351 Eigenvalues --- 0.48666 0.50381 0.50984 0.52510 0.53393 Eigenvalues --- 0.53836 0.55285 0.56627 0.57628 0.59905 Eigenvalues --- 0.60946 0.64569 1.25301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.41399358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77535578D-03 Quartic linear search produced a step of -0.06852. Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 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0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 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 0.000010 0.000004 NO Predicted change in Energy=-7.543597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932654 6.655187 2 9 0 -2.048456 10.786325 2.831789 3 9 0 2.369581 9.510071 -0.033307 4 8 0 1.063261 8.401861 4.432466 5 7 0 1.116166 11.122824 5.115051 6 7 0 2.082072 10.826778 6.007276 7 7 0 2.796602 12.409252 4.554801 8 7 0 -0.504011 7.371630 6.474173 9 7 0 3.790335 4.335411 11.992563 10 6 0 3.063920 11.625407 5.630479 11 6 0 1.562600 12.059143 4.254263 12 6 0 -0.124541 10.393500 5.118206 13 6 0 -0.076254 9.167875 4.167952 14 6 0 -1.366545 8.305733 4.350764 15 6 0 -1.345545 7.084249 3.427064 16 6 0 -1.491309 7.859256 5.778577 17 6 0 -2.204457 7.262023 8.025257 18 6 0 -0.879873 7.033828 7.754590 19 6 0 3.001855 4.798008 11.275761 20 6 0 0.115774 6.469317 8.673840 21 6 0 -0.119572 6.404958 10.053563 22 6 0 0.820873 5.856416 10.908801 23 6 0 2.028328 5.364756 10.395357 24 6 0 2.278111 5.434456 9.019407 25 6 0 1.328996 5.981842 8.171423 26 6 0 0.036603 9.654007 2.730893 27 6 0 1.163758 9.344268 1.971465 28 6 0 1.277952 9.821962 0.674978 29 6 0 0.301307 10.612554 0.089011 30 6 0 -0.827811 10.929828 0.836443 31 6 0 -0.939406 10.449647 2.130141 32 1 0 4.007956 11.647154 6.157349 33 1 0 0.960231 12.445481 3.443402 34 1 0 0.944309 8.018620 5.319615 35 1 0 -2.230676 8.930537 4.106708 36 1 0 -2.751818 7.052559 8.932893 37 1 0 -1.038894 6.806128 10.468496 38 1 0 0.634300 5.812734 11.976571 39 1 0 3.215040 5.056902 8.623790 40 1 0 1.516980 6.032253 7.104697 41 1 0 1.949469 8.739798 2.406807 42 1 0 0.429790 10.968743 -0.926749 43 1 0 -1.624434 11.544381 0.431908 44 1 0 -0.941866 11.060912 4.837148 45 1 0 -0.279908 10.058409 6.145529 46 1 0 -0.449785 6.490513 3.621303 47 1 0 -2.227581 6.459930 3.592032 48 1 0 -1.333193 7.398117 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646101 4.234456 4.783067 0.000000 5 N 5.422771 3.916803 5.538737 2.805773 0.000000 6 N 5.875160 5.210241 6.189105 3.065652 1.347844 7 N 7.611280 5.392333 5.444110 4.367908 2.189211 8 N 2.554529 5.226128 7.428174 2.772415 4.306233 9 N 9.348537 12.634301 13.168797 9.007109 10.025983 10 C 7.164596 5.888388 6.085657 3.978582 2.076536 11 C 6.596573 4.084510 5.052944 3.695511 1.347943 12 C 4.077571 3.013878 5.791302 2.418209 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478041 14 C 2.843208 2.987578 5.884653 2.433079 3.831969 15 C 3.720679 3.814944 5.626805 2.923915 5.021892 16 C 1.737435 4.190669 7.170053 2.938072 4.229666 17 C 1.715597 6.278308 9.534988 4.988523 5.865290 18 C 2.543126 6.299269 8.794434 4.084580 5.260345 19 C 8.189819 11.518083 12.267777 7.973493 9.028481 20 C 3.982412 7.579578 9.494222 4.756229 5.943139 21 C 4.703172 8.664352 10.843550 6.081402 6.940765 22 C 6.076482 9.888133 11.639477 6.962827 7.835164 23 C 6.764798 10.159780 11.227517 6.761023 7.865687 24 C 6.291201 9.254636 9.928275 5.596551 6.996545 25 C 4.975423 7.937375 8.991597 4.461715 5.984681 26 C 5.246045 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637187 3.612154 28 C 7.585796 4.080052 1.338132 4.022623 4.629543 29 C 7.818346 3.615856 2.346953 4.932884 5.117172 30 C 6.893049 2.343497 3.604925 4.785202 4.703486 31 C 5.569071 1.354863 4.063583 3.674889 3.686222 32 H 7.937947 6.962794 6.750971 4.709392 3.118294 33 H 6.803106 3.489852 4.763445 4.164099 2.137322 34 H 4.155323 4.775574 5.736689 0.973682 3.115680 35 H 2.840153 2.258887 6.215943 3.351960 4.126042 36 H 2.453375 7.187433 10.614181 6.052214 6.790013 37 H 4.428950 8.670667 11.367360 6.587797 7.206769 38 H 6.778183 10.749921 12.685372 7.987559 8.689632 39 H 7.116375 9.699379 9.771942 5.778071 7.315185 40 H 4.911493 7.319240 7.985816 3.600239 5.480261 41 H 6.564642 4.511351 2.593062 2.236707 3.702404 42 H 8.854137 4.505728 2.586262 5.975898 6.082614 43 H 7.323757 2.552229 4.506329 5.753573 5.442465 44 H 4.157456 2.306817 6.090330 3.354825 2.077632 45 H 3.481518 3.826029 6.745257 2.735478 2.035654 46 H 4.211274 4.651137 5.515680 2.569153 5.112904 47 H 3.483173 4.396334 6.601541 3.912425 5.936565 48 H 4.615692 3.492200 4.898578 3.310915 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340952 6.321050 0.000000 9 N 8.993313 11.022465 7.623166 0.000000 10 C 1.320533 1.357555 5.615743 9.702980 0.000000 11 C 2.204910 1.317445 5.583158 11.157962 2.082320 12 C 2.418123 3.593573 3.333818 9.964110 3.456342 13 C 3.285338 4.348503 2.954341 9.976360 4.247251 14 C 4.581774 5.849128 2.474950 10.037627 5.682158 15 C 5.693204 6.839943 3.174215 10.358627 6.702277 16 C 4.650542 6.370736 1.302455 8.884080 5.912354 17 C 5.929086 7.971740 2.304212 7.761579 7.247749 18 C 5.119833 7.256053 1.376535 6.859498 6.414666 19 C 8.059094 10.156007 6.478416 1.161681 8.859257 20 C 5.473971 7.709485 2.456997 5.391649 6.673745 21 C 6.385309 8.648238 3.727504 4.830126 7.546614 22 C 7.093664 9.338977 4.870022 3.507949 8.134691 23 C 7.006556 9.182988 5.080942 2.591387 7.935506 24 C 6.179685 8.297549 4.239228 3.512034 7.101422 25 C 5.359483 7.519669 2.858685 4.834257 6.427766 26 C 4.036585 4.305301 4.417426 11.320623 4.632350 27 C 4.396465 4.328271 5.191063 11.506953 4.711962 28 C 5.485405 4.904426 6.542949 12.825835 5.567682 29 C 6.184083 5.421984 7.205722 13.902173 6.274215 30 C 5.934269 5.399190 6.674551 13.757639 6.213870 31 C 4.929882 4.865880 5.341758 12.530831 5.446228 32 H 2.098706 2.148565 6.224012 9.357279 1.081327 33 H 3.232983 2.146807 6.088805 12.119030 3.143459 34 H 3.106949 4.826342 1.961946 8.135978 4.195032 35 H 5.080126 6.129908 3.319105 10.934097 6.133265 36 H 6.794885 8.868305 3.346602 7.716492 8.101832 37 H 6.768200 9.004323 4.069460 5.634597 7.966488 38 H 7.929007 10.162296 5.831148 3.484724 8.942208 39 H 6.435933 8.413609 4.879565 3.492871 7.219972 40 H 4.950871 6.986095 2.505173 5.651430 5.987462 41 H 4.163706 4.335482 4.943168 10.708601 4.467751 42 H 7.129579 6.142008 8.281597 14.906475 7.096977 43 H 6.733340 6.106702 7.428066 14.660755 7.000884 44 H 3.250879 3.984204 4.059848 10.900736 4.122420 45 H 2.487660 4.185904 2.716066 9.138238 3.728530 46 H 5.559349 6.814831 2.986331 9.628140 6.538351 47 H 6.593623 7.846259 3.479745 10.549778 7.670554 48 H 6.047743 6.848024 4.177151 11.314928 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547608 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954071 2.511768 1.501186 2.480221 17 C 7.171016 4.752173 4.800034 3.910668 4.681101 18 C 6.593311 4.336870 4.250169 3.666145 4.352800 19 C 10.202792 8.888159 8.893337 8.907448 9.258986 20 C 7.271321 5.300896 5.255675 4.925310 5.481081 21 C 8.272327 6.345569 6.502001 6.139202 6.773104 22 C 9.127259 7.416868 7.563706 7.334289 7.885260 23 C 9.096414 7.600752 7.594311 7.530711 7.930749 24 C 8.191765 6.751609 6.558816 6.582094 6.864910 25 C 7.234106 5.558563 5.305970 5.221479 5.556744 26 C 3.230171 2.504412 1.521249 2.531926 2.999773 27 C 3.569424 3.558452 2.528497 3.625197 3.677371 28 C 4.230519 4.694243 3.802968 4.775324 4.685273 29 C 4.586154 5.051943 4.343663 5.125007 5.128709 30 C 4.320985 4.372154 3.842951 4.418888 4.665602 31 C 3.655463 3.097691 2.557469 3.116085 3.629444 32 H 3.125897 4.441734 5.175451 6.581344 7.545496 33 H 1.081481 2.862224 3.513114 4.834739 5.836066 34 H 4.224107 2.612098 1.920589 2.522132 3.114197 35 H 4.919236 2.756663 2.168321 1.093923 2.157348 36 H 8.097509 5.711069 5.859852 4.948265 5.682672 37 H 8.542752 6.506218 6.797160 6.307361 7.053591 38 H 9.975639 8.282295 8.528563 8.268696 8.867389 39 H 8.417523 7.205636 6.898348 7.057235 7.205208 40 H 6.667117 5.065689 4.582029 4.589942 4.777627 41 H 3.818483 3.793142 2.718167 3.868246 3.826079 42 H 5.414344 6.097513 5.427263 6.178235 6.098917 43 H 5.003256 5.053276 4.690700 5.090460 5.379732 44 H 2.758363 1.091994 2.186480 2.829829 4.238530 45 H 3.312802 1.091704 2.178380 2.733832 4.167885 46 H 5.954827 4.192827 2.758009 2.160459 1.092078 47 H 6.793762 4.714335 3.506117 2.173487 1.093150 48 H 5.798514 4.234342 2.812095 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731674 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467993 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771986 2.451850 2.422368 23 C 6.318626 5.208979 4.268147 1.429709 2.800275 24 C 5.530927 4.941836 3.759070 2.453570 2.421994 25 C 4.147832 3.761053 2.481839 3.719790 1.400701 26 C 3.852795 6.226896 5.739582 10.265876 6.742933 27 C 4.873269 7.233880 6.554319 10.517462 7.367866 28 C 6.129254 8.526844 7.908907 11.857005 8.750582 29 C 6.570030 8.971561 8.541872 12.893614 9.534156 30 C 5.856052 8.187002 7.939918 12.698225 9.067045 31 C 4.508416 6.820095 6.580714 11.450630 7.731522 32 H 6.688315 7.830232 6.908316 8.609366 6.949230 33 H 5.700575 7.607686 7.159491 11.135435 7.986559 34 H 2.483602 4.219913 3.197899 7.076830 3.786507 35 H 2.118833 4.259067 4.327727 9.790429 5.694043 36 H 3.491325 1.080408 2.211997 6.608841 2.937748 37 H 4.827949 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172369 5.881475 4.629476 2.673093 3.406299 40 H 3.761161 4.026022 2.677763 4.596302 2.148630 41 H 4.897259 7.141841 6.286039 9.762355 6.913264 42 H 7.636814 10.040789 9.621041 13.913833 10.607297 43 H 6.494978 8.736931 8.632563 13.583271 9.834330 44 H 3.382126 5.117591 4.973200 9.809823 6.076311 45 H 2.537405 3.880341 3.478093 8.047426 4.408004 46 H 2.758996 4.803010 4.190970 8.565578 5.084136 47 H 2.698368 4.505260 4.412773 9.441857 5.596085 48 H 3.433132 5.713485 5.405730 10.231502 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050689 9.006034 7.897745 6.689876 27 C 8.695217 9.599930 9.356600 8.136455 7.054976 28 C 10.079031 10.984790 10.719866 9.480507 8.422933 29 C 10.824662 11.830413 11.693706 10.510586 9.371500 30 C 10.292297 11.397810 11.423677 10.334736 9.106938 31 C 8.933771 10.062864 10.147777 9.108597 7.848823 32 H 7.726422 8.140420 7.832507 7.055590 6.582482 33 H 9.019320 9.958282 9.980340 9.054452 8.016782 34 H 5.113318 5.994111 5.829344 4.705889 3.525515 35 H 6.797088 8.064158 8.390532 7.529034 6.155321 36 H 2.933259 4.254303 5.276105 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258650 9.048289 8.672604 7.399984 6.420444 42 H 11.903663 12.898414 12.733817 11.531290 10.414148 43 H 11.011564 12.169543 12.280096 11.238602 9.978210 44 H 7.040246 8.188956 8.494818 7.714696 6.486228 45 H 5.352210 6.446489 6.739390 6.015279 4.828169 46 H 6.441299 7.424573 7.300424 6.139723 4.911863 47 H 6.796919 7.949365 8.099222 7.128060 5.817957 48 H 7.831937 8.930471 8.926175 7.808720 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611139 5.560069 6.390668 7.185706 7.225734 33 H 3.025407 3.438829 3.827267 3.878885 3.505786 34 H 3.193728 3.607715 4.993597 5.873769 5.631552 35 H 2.748969 4.031454 4.988174 5.038056 4.081646 36 H 7.280634 8.309341 9.596968 10.010464 9.180824 37 H 8.314903 9.137470 10.505999 11.136369 10.479786 38 H 10.029715 10.623285 12.008921 12.824322 12.346047 39 H 8.121704 8.175738 9.467931 10.592335 10.558347 40 H 5.868456 6.119173 7.467283 8.466219 8.293087 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948754 4.877115 4.928622 4.004477 45 H 3.453037 4.474034 5.692958 6.109526 5.407954 46 H 3.322212 3.670069 4.771211 5.480186 5.254129 47 H 4.008767 4.737808 5.665794 5.992555 5.434393 48 H 2.662395 3.192079 3.949810 4.272458 3.887376 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822239 4.808069 0.000000 35 H 2.807470 7.106733 4.793401 3.518986 0.000000 36 H 7.816808 8.631830 8.543853 5.258366 5.204849 37 H 9.100181 8.215365 9.227716 5.649266 6.812180 38 H 10.996804 8.904232 10.812702 7.019765 8.936639 39 H 9.407901 7.081205 9.301165 4.984533 8.066282 40 H 7.091785 6.215266 7.405710 2.731323 5.606506 41 H 3.368342 5.172683 3.973060 3.164631 4.516597 42 H 3.389503 7.965422 4.643312 6.927122 6.047152 43 H 2.133472 8.032126 4.069591 6.551268 4.550150 44 H 2.775165 5.156291 2.734507 3.611920 2.594816 45 H 4.087952 4.572748 3.812813 2.518250 3.038813 46 H 4.258877 7.272821 6.122208 2.676354 3.059560 47 H 4.440086 8.507059 6.783145 3.933820 2.523648 48 H 3.086981 7.800563 5.644999 3.769881 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299332 4.955672 4.297981 0.000000 40 H 4.754573 4.294941 4.956053 2.478379 0.000000 41 H 8.218191 8.812503 10.093451 7.335957 5.439487 42 H 11.075724 12.220311 13.896831 11.572393 9.489733 43 H 9.680610 11.114270 13.085599 11.515851 9.207505 44 H 6.009821 7.058660 8.999945 8.225974 6.039462 45 H 4.786948 5.462731 7.270665 6.585705 4.512066 46 H 5.816205 6.879732 8.452522 6.364830 4.026438 47 H 5.399151 6.987029 8.883114 7.543818 5.152034 48 H 6.713364 8.115236 9.923415 8.071537 5.684156 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925575 4.483947 0.000000 45 H 4.548285 7.165857 6.054860 1.776249 0.000000 46 H 3.505810 6.443056 6.090453 4.754888 4.373838 47 H 4.904110 6.914506 6.016795 4.936843 4.823156 48 H 3.546362 5.176255 4.590458 4.427825 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5089388754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4715234789 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000001 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000994 -0.000000481 2 9 -0.000000005 -0.000000460 -0.000000253 3 9 0.000000781 0.000000846 0.000000416 4 8 0.000000261 -0.000000109 0.000000357 5 7 -0.000000603 0.000000253 0.000000351 6 7 -0.000000746 0.000000581 0.000000515 7 7 -0.000000745 0.000000549 0.000000955 8 7 0.000000597 -0.000000361 -0.000000413 9 7 -0.000000265 0.000000421 0.000000269 10 6 -0.000000766 0.000000570 0.000000456 11 6 -0.000000354 0.000000211 0.000000376 12 6 -0.000000179 -0.000000229 0.000000035 13 6 -0.000000133 0.000000075 -0.000000210 14 6 0.000000365 -0.000000139 -0.000000216 15 6 0.000000785 -0.000000249 -0.000000373 16 6 -0.000000194 -0.000000509 -0.000000232 17 6 -0.000000347 -0.000000596 -0.000000558 18 6 -0.000000301 -0.000000327 -0.000000636 19 6 -0.000000193 0.000000026 0.000000198 20 6 -0.000000045 -0.000000310 -0.000000117 21 6 -0.000000297 -0.000000481 -0.000000107 22 6 -0.000000279 -0.000000311 -0.000000133 23 6 -0.000000179 0.000000075 0.000000145 24 6 0.000000068 0.000000162 0.000000253 25 6 0.000000174 -0.000000022 -0.000000008 26 6 0.000000203 0.000000282 0.000000136 27 6 0.000000475 0.000000467 0.000000135 28 6 0.000000578 0.000000519 0.000000154 29 6 0.000000430 0.000000350 0.000000139 30 6 0.000000338 0.000000053 -0.000000056 31 6 0.000000160 0.000000093 -0.000000023 32 1 -0.000000866 0.000000757 0.000000869 33 1 -0.000000592 0.000000440 0.000000368 34 1 0.000000175 0.000000308 0.000000080 35 1 -0.000000069 -0.000000422 -0.000000450 36 1 -0.000000311 -0.000000905 -0.000000725 37 1 -0.000000500 -0.000000669 -0.000000385 38 1 -0.000000530 -0.000000403 -0.000000201 39 1 0.000000211 0.000000424 0.000000272 40 1 0.000000246 0.000000153 0.000000020 41 1 0.000000533 0.000000533 0.000000320 42 1 0.000000591 0.000000497 0.000000161 43 1 0.000000202 -0.000000068 -0.000000152 44 1 -0.000000462 -0.000000183 -0.000000040 45 1 -0.000000491 -0.000000218 0.000000107 46 1 0.000000718 -0.000000113 -0.000000334 47 1 0.000000768 -0.000000398 -0.000000608 48 1 0.000000784 -0.000000173 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000994 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000078 Search for a local minimum. Step number 61 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 3.55D-11 DEPred=-7.54D-12 R=-4.70D+00 Trust test=-4.70D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= 0 Eigenvalues --- 0.00233 0.00289 0.00365 0.00410 0.00648 Eigenvalues --- 0.00738 0.00878 0.01075 0.01464 0.01613 Eigenvalues --- 0.01817 0.01938 0.01999 0.02046 0.02075 Eigenvalues --- 0.02118 0.02143 0.02157 0.02185 0.02197 Eigenvalues --- 0.02200 0.02210 0.02221 0.02236 0.02250 Eigenvalues --- 0.02266 0.02282 0.02299 0.02351 0.02441 Eigenvalues --- 0.02528 0.03028 0.03522 0.04475 0.04794 Eigenvalues --- 0.04892 0.05064 0.05261 0.05351 0.05589 Eigenvalues --- 0.05676 0.05890 0.06407 0.06819 0.06977 Eigenvalues --- 0.08092 0.08254 0.08850 0.09937 0.12461 Eigenvalues --- 0.14712 0.15001 0.15216 0.15558 0.15729 Eigenvalues --- 0.15875 0.15962 0.15964 0.15981 0.16003 Eigenvalues --- 0.16017 0.16038 0.16240 0.17142 0.18435 Eigenvalues --- 0.19585 0.19835 0.20246 0.21477 0.21893 Eigenvalues --- 0.22158 0.22373 0.22733 0.23425 0.23617 Eigenvalues --- 0.23786 0.23914 0.24103 0.24633 0.24987 Eigenvalues --- 0.25108 0.25496 0.25823 0.26080 0.26527 Eigenvalues --- 0.27048 0.28157 0.29337 0.30794 0.30880 Eigenvalues --- 0.32881 0.33695 0.33956 0.34457 0.34524 Eigenvalues --- 0.34615 0.34853 0.35119 0.35368 0.35396 Eigenvalues --- 0.35462 0.35539 0.35612 0.35700 0.35848 Eigenvalues --- 0.36019 0.36293 0.36825 0.37405 0.37662 Eigenvalues --- 0.39611 0.40432 0.41007 0.42532 0.43532 Eigenvalues --- 0.44095 0.45151 0.45528 0.45800 0.46188 Eigenvalues --- 0.46873 0.47293 0.47802 0.48021 0.48387 Eigenvalues --- 0.49305 0.50582 0.50891 0.52462 0.52843 Eigenvalues --- 0.54211 0.55035 0.55692 0.57639 0.59722 Eigenvalues --- 0.61207 0.64896 1.25722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.03391804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33188146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93709 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17170 -0.00000 0.00000 -0.00000 -0.00000 1.17169 D6 -0.94569 -0.00000 0.00000 -0.00000 -0.00000 -0.94570 D7 -3.04305 -0.00000 0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D12 -3.06207 0.00000 0.00000 0.00000 0.00000 -3.06207 D13 0.08158 0.00000 0.00000 0.00001 0.00001 0.08158 D14 -1.59785 -0.00000 0.00000 -0.00000 -0.00000 -1.59786 D15 2.54298 -0.00000 0.00000 -0.00001 -0.00001 2.54297 D16 0.49280 -0.00000 0.00000 -0.00000 -0.00000 0.49279 D17 1.44375 -0.00000 0.00000 -0.00001 -0.00001 1.44374 D18 -0.69861 -0.00000 0.00000 -0.00001 -0.00001 -0.69861 D19 -2.74879 0.00000 0.00000 -0.00001 -0.00001 -2.74879 D20 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12965 0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 0.00000 0.00000 0.00000 0.00000 0.00853 D25 -3.13521 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D26 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01338 -0.00000 0.00000 -0.00000 -0.00000 0.01338 D29 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 0.00000 0.00000 0.00000 0.00000 0.88567 D31 3.00945 -0.00000 0.00000 0.00000 0.00000 3.00945 D32 -1.15990 0.00000 0.00000 0.00000 0.00000 -1.15990 D33 3.01983 0.00000 0.00000 0.00000 0.00000 3.01983 D34 -1.13957 -0.00000 0.00000 0.00000 0.00000 -1.13957 D35 0.97427 -0.00000 0.00000 0.00000 0.00000 0.97427 D36 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16879 D37 0.95499 -0.00000 0.00000 0.00000 0.00000 0.95499 D38 3.06883 -0.00000 0.00000 0.00000 0.00000 3.06883 D39 -1.01890 -0.00000 0.00000 -0.00001 -0.00001 -1.01890 D40 1.10532 -0.00000 0.00000 -0.00001 -0.00001 1.10531 D41 -3.11269 -0.00000 0.00000 -0.00001 -0.00001 -3.11269 D42 -3.13865 -0.00000 0.00000 -0.00001 -0.00001 -3.13866 D43 -1.01444 -0.00000 0.00000 -0.00001 -0.00001 -1.01444 D44 1.05074 -0.00000 0.00000 -0.00001 -0.00001 1.05073 D45 1.04333 -0.00000 0.00000 -0.00001 -0.00001 1.04332 D46 -3.11564 -0.00000 0.00000 -0.00001 -0.00001 -3.11565 D47 -1.05046 -0.00000 0.00000 -0.00001 -0.00001 -1.05047 D48 -0.03800 0.00000 0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D50 2.03994 0.00000 0.00000 0.00000 0.00000 2.03994 D51 -1.06657 0.00000 0.00000 0.00000 0.00000 -1.06657 D52 -2.13566 0.00000 0.00000 0.00000 0.00000 -2.13565 D53 1.04103 0.00000 0.00000 -0.00000 -0.00000 1.04102 D54 0.99649 -0.00000 0.00000 0.00000 0.00000 0.99649 D55 3.09549 -0.00000 0.00000 0.00000 0.00000 3.09549 D56 -1.08990 -0.00000 0.00000 0.00000 0.00000 -1.08990 D57 -1.13173 0.00000 0.00000 0.00000 0.00000 -1.13173 D58 0.96727 0.00000 0.00000 0.00000 0.00000 0.96728 D59 3.06507 0.00000 0.00000 0.00000 0.00000 3.06507 D60 3.07719 0.00000 0.00000 0.00001 0.00001 3.07719 D61 -1.10700 0.00000 0.00000 0.00001 0.00001 -1.10699 D62 0.99080 -0.00000 0.00000 0.00000 0.00000 0.99080 D63 2.36184 0.00000 0.00000 0.00000 0.00000 2.36184 D64 -0.79164 -0.00000 0.00000 0.00000 0.00000 -0.79164 D65 -1.78413 0.00000 0.00000 0.00000 0.00000 -1.78413 D66 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0.00000 0.00000 0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 0.00000 0.00000 -3.11310 D88 0.01812 -0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D91 0.00996 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D92 -3.12843 -0.00000 0.00000 0.00000 0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01285 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000009 0.000004 NO Predicted change in Energy=-8.127598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932653 6.655190 2 9 0 -2.048454 10.786325 2.831783 3 9 0 2.369585 9.510057 -0.033304 4 8 0 1.063260 8.401866 4.432472 5 7 0 1.116159 11.122835 5.115051 6 7 0 2.082061 10.826795 6.007283 7 7 0 2.796597 12.409260 4.554801 8 7 0 -0.504008 7.371631 6.474173 9 7 0 3.790336 4.335399 11.992560 10 6 0 3.063910 11.625421 5.630485 11 6 0 1.562597 12.059147 4.254260 12 6 0 -0.124546 10.393506 5.118205 13 6 0 -0.076255 9.167880 4.167954 14 6 0 -1.366546 8.305738 4.350767 15 6 0 -1.345549 7.084256 3.427065 16 6 0 -1.491308 7.859258 5.778579 17 6 0 -2.204453 7.262022 8.025259 18 6 0 -0.879869 7.033827 7.754590 19 6 0 3.001855 4.797997 11.275758 20 6 0 0.115778 6.469314 8.673839 21 6 0 -0.119565 6.404961 10.053563 22 6 0 0.820879 5.856416 10.908801 23 6 0 2.028330 5.364747 10.395355 24 6 0 2.278109 5.434441 9.019404 25 6 0 1.328996 5.981830 8.171420 26 6 0 0.036606 9.654008 2.730894 27 6 0 1.163761 9.344265 1.971468 28 6 0 1.277956 9.821952 0.674979 29 6 0 0.301312 10.612543 0.089007 30 6 0 -0.827805 10.929822 0.836437 31 6 0 -0.939403 10.449646 2.130137 32 1 0 4.007944 11.647172 6.157359 33 1 0 0.960231 12.445483 3.443395 34 1 0 0.944308 8.018631 5.319623 35 1 0 -2.230678 8.930542 4.106713 36 1 0 -2.751814 7.052556 8.932894 37 1 0 -1.038884 6.806138 10.468497 38 1 0 0.634309 5.812739 11.976570 39 1 0 3.215035 5.056881 8.623786 40 1 0 1.516977 6.032237 7.104694 41 1 0 1.949470 8.739795 2.406813 42 1 0 0.429796 10.968727 -0.926754 43 1 0 -1.624429 11.544373 0.431899 44 1 0 -0.941871 11.060916 4.837145 45 1 0 -0.279913 10.058418 6.145529 46 1 0 -0.449792 6.490516 3.621303 47 1 0 -2.227587 6.459939 3.592032 48 1 0 -1.333196 7.398124 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646097 4.234455 4.783068 0.000000 5 N 5.422771 3.916800 5.538745 2.805776 0.000000 6 N 5.875157 5.210239 6.189116 3.065659 1.347844 7 N 7.611280 5.392331 5.444119 4.367909 2.189211 8 N 2.554530 5.226132 7.428167 2.772410 4.306238 9 N 9.348536 12.634308 13.168790 9.007110 10.025998 10 C 7.164593 5.888385 6.085669 3.978585 2.076536 11 C 6.596576 4.084507 5.052949 3.695511 1.347943 12 C 4.077572 3.013877 5.791305 2.418210 1.439193 13 C 4.024878 2.879980 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720677 3.814939 5.626801 2.923919 5.021894 16 C 1.737434 4.190674 7.170051 2.938068 4.229667 17 C 1.715597 6.278315 9.534984 4.988518 5.865292 18 C 2.543125 6.299275 8.794428 4.084574 5.260349 19 C 8.189818 11.518091 12.267770 7.973493 9.028496 20 C 3.982412 7.579585 9.494215 4.756224 5.943146 21 C 4.703171 8.664357 10.843542 6.081395 6.940767 22 C 6.076481 9.888139 11.639469 6.962822 7.835170 23 C 6.764797 10.159788 11.227510 6.761022 7.865700 24 C 6.291201 9.254645 9.928270 5.596553 6.996565 25 C 4.975423 7.937384 8.991591 4.461717 5.984698 26 C 5.246047 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624639 2.345338 2.637188 3.612158 28 C 7.585797 4.080052 1.338132 4.022623 4.629548 29 C 7.818349 3.615856 2.346953 4.932884 5.117176 30 C 6.893055 2.343497 3.604925 4.785202 4.703487 31 C 5.569077 1.354863 4.063583 3.674889 3.686221 32 H 7.937943 6.962792 6.750985 4.709396 3.118294 33 H 6.803112 3.489850 4.763448 4.164100 2.137323 34 H 4.155318 4.775574 5.736689 0.973682 3.115681 35 H 2.840152 2.258890 6.215947 3.351961 4.126040 36 H 2.453374 7.187441 10.614177 6.052208 6.790015 37 H 4.428949 8.670670 11.367351 6.587787 7.206764 38 H 6.778183 10.749926 12.685363 7.987552 8.689634 39 H 7.116375 9.699389 9.771938 5.778077 7.315210 40 H 4.911493 7.319250 7.985812 3.600245 5.480284 41 H 6.564639 4.511350 2.593063 2.236707 3.702410 42 H 8.854141 4.505729 2.586262 5.975898 6.082619 43 H 7.323765 2.552230 4.506329 5.753573 5.442465 44 H 4.157459 2.306816 6.090335 3.354826 2.077632 45 H 3.481518 3.826029 6.745260 2.735479 2.035653 46 H 4.211270 4.651133 5.515675 2.569160 5.112912 47 H 3.483170 4.396326 6.601536 3.912428 5.936566 48 H 4.615691 3.492191 4.898573 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340956 6.321052 0.000000 9 N 8.993329 11.022477 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702995 0.000000 11 C 2.204910 1.317445 5.583161 11.157975 2.082320 12 C 2.418121 3.593573 3.333823 9.964122 3.456341 13 C 3.285340 4.348503 2.954341 9.976365 4.247251 14 C 4.581775 5.849127 2.474951 10.037630 5.682157 15 C 5.693209 6.839944 3.174215 10.358631 6.702281 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929084 7.971740 2.304212 7.761578 7.247748 18 C 5.119835 7.256055 1.376535 6.859498 6.414667 19 C 8.059111 10.156019 6.478417 1.161681 8.859271 20 C 5.473978 7.709489 2.456998 5.391649 6.673749 21 C 6.385308 8.648237 3.727504 4.830126 7.546611 22 C 7.093668 9.338979 4.870023 3.507948 8.134692 23 C 7.006570 9.182999 5.080943 2.591387 7.935518 24 C 6.179708 8.297566 4.239231 3.512034 7.101443 25 C 5.359504 7.519683 2.858688 4.834257 6.427783 26 C 4.036588 4.305300 4.417426 11.320625 4.632351 27 C 4.396472 4.328274 5.191059 11.506951 4.711968 28 C 5.485413 4.904432 6.542945 12.825832 5.567690 29 C 6.184089 5.421988 7.205719 13.902172 6.274221 30 C 5.934272 5.399191 6.674551 13.757642 6.213872 31 C 4.929882 4.865879 5.341759 12.530835 5.446228 32 H 2.098706 2.148565 6.224013 9.357294 1.081327 33 H 3.232983 2.146807 6.088808 12.119042 3.143459 34 H 3.106951 4.826340 1.961941 8.135979 4.195031 35 H 5.080124 6.129907 3.319106 10.934100 6.133263 36 H 6.794882 8.868306 3.346603 7.716490 8.101830 37 H 6.768190 9.004315 4.069459 5.634597 7.966477 38 H 7.929006 10.162295 5.831148 3.484723 8.942205 39 H 6.435964 8.413632 4.879568 3.492871 7.220001 40 H 4.950901 6.986115 2.505177 5.651430 5.987487 41 H 4.163716 4.335487 4.943162 10.708596 4.467760 42 H 7.129586 6.142014 8.281595 14.906473 7.096985 43 H 6.733342 6.106703 7.428068 14.660759 7.000885 44 H 3.250877 3.984206 4.059854 10.900749 4.122419 45 H 2.487657 4.185904 2.716073 9.138252 3.728528 46 H 5.559361 6.814837 2.986331 9.628144 6.538362 47 H 6.593628 7.846259 3.479748 10.549784 7.670557 48 H 6.047747 6.848023 4.177151 11.314931 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171019 4.752176 4.800034 3.910668 4.681100 18 C 6.593314 4.336875 4.250169 3.666145 4.352800 19 C 10.202804 8.888171 8.893342 8.907451 9.258989 20 C 7.271328 5.300903 5.255676 4.925311 5.481082 21 C 8.272329 6.345572 6.502000 6.139202 6.773106 22 C 9.127263 7.416874 7.563707 7.334290 7.885263 23 C 9.096425 7.600763 7.594315 7.530714 7.930752 24 C 8.191782 6.751624 6.558823 6.582099 6.864913 25 C 7.234120 5.558578 5.305976 5.221483 5.556747 26 C 3.230168 2.504412 1.521249 2.531927 2.999772 27 C 3.569425 3.558454 2.528498 3.625197 3.677369 28 C 4.230522 4.694246 3.802969 4.775324 4.685268 29 C 4.586156 5.051946 4.343663 5.125007 5.128702 30 C 4.320985 4.372155 3.842951 4.418888 4.665596 31 C 3.655460 3.097691 2.557468 3.116086 3.629439 32 H 3.125897 4.441733 5.175452 6.581344 7.545502 33 H 1.081481 2.862226 3.513114 4.834739 5.836064 34 H 4.224104 2.612097 1.920590 2.522133 3.114205 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097513 5.711072 5.859852 4.948265 5.682670 37 H 8.542748 6.506216 6.797155 6.307359 7.053591 38 H 9.975641 8.282298 8.528562 8.268696 8.867391 39 H 8.417544 7.205656 6.898358 7.057241 7.205212 40 H 6.667136 5.065709 4.582039 4.589948 4.777630 41 H 3.818485 3.793145 2.718168 3.868246 3.826078 42 H 5.414347 6.097516 5.427263 6.178235 6.098910 43 H 5.003255 5.053277 4.690700 5.090461 5.379725 44 H 2.758366 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091704 2.178380 2.733830 4.167886 46 H 5.954830 4.192832 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265878 6.742933 27 C 4.873268 7.233878 6.554315 10.517460 7.367862 28 C 6.129252 8.526842 7.908903 11.857001 8.750578 29 C 6.570030 8.971563 8.541870 12.893614 9.534154 30 C 5.856054 8.187006 7.939920 12.698228 9.067047 31 C 4.508419 6.820100 6.580717 11.450635 7.731525 32 H 6.688313 7.830228 6.908315 8.609380 6.949233 33 H 5.700578 7.607692 7.159497 11.135448 7.986566 34 H 2.483599 4.219907 3.197893 7.076830 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026022 2.677763 4.596302 2.148630 41 H 4.897255 7.141836 6.286032 9.762350 6.913257 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494982 8.736937 8.632566 13.583276 9.834334 44 H 3.382129 5.117595 4.973206 9.809836 6.076319 45 H 2.537407 3.880344 3.478099 8.047440 4.408014 46 H 2.758995 4.803008 4.190968 8.565581 5.084136 47 H 2.698368 4.505261 4.412775 9.441863 5.596089 48 H 3.433132 5.713485 5.405730 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006036 7.897749 6.689879 27 C 8.695211 9.599926 9.356597 8.136454 7.054975 28 C 10.079025 10.984785 10.719862 9.480506 8.422931 29 C 10.824660 11.830411 11.693705 10.510587 9.371501 30 C 10.292298 11.397812 11.423680 10.334740 9.106941 31 C 8.933773 10.062867 10.147781 9.108603 7.848828 32 H 7.726417 8.140419 7.832518 7.055611 6.582499 33 H 9.019324 9.958288 9.980351 9.054468 8.016796 34 H 5.113311 5.994106 5.829344 4.705894 3.525519 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933260 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258641 9.048281 8.672599 7.399981 6.420440 42 H 11.903660 12.898412 12.733815 11.531289 10.414148 43 H 11.011567 12.169546 12.280101 11.238608 9.978216 44 H 7.040251 8.188963 8.494830 7.714712 6.486243 45 H 5.352214 6.446497 6.739403 6.015297 4.828187 46 H 6.441300 7.424575 7.300426 6.139726 4.911865 47 H 6.796924 7.949371 8.099227 7.128065 5.817961 48 H 7.831938 8.930473 8.926177 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560075 6.390677 7.185713 7.225737 33 H 3.025405 3.438829 3.827269 3.878886 3.505785 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748974 4.031458 4.988179 5.038061 4.081651 36 H 7.280635 8.309339 9.596967 10.010466 9.180829 37 H 8.314898 9.137463 10.505992 11.136365 10.479785 38 H 10.029712 10.623279 12.008915 12.824319 12.346047 39 H 8.121710 8.175740 9.467931 10.592337 10.558352 40 H 5.868462 6.119174 7.467282 8.466221 8.293092 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670068 4.771206 5.480180 5.254123 47 H 4.008766 4.737806 5.665789 5.992547 5.434385 48 H 2.662392 3.192077 3.949805 4.272450 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822238 4.808067 0.000000 35 H 2.807476 7.106731 4.793401 3.518987 0.000000 36 H 7.816813 8.631826 8.543860 5.258359 5.204848 37 H 9.100180 8.215350 9.227715 5.649255 6.812177 38 H 10.996805 8.904226 10.812706 7.019758 8.936638 39 H 9.407909 7.081236 9.301185 4.984542 8.066288 40 H 7.091792 6.215292 7.405728 2.731334 5.606512 41 H 3.368342 5.172693 3.973062 3.164632 4.516601 42 H 3.389504 7.965431 4.643314 6.927122 6.047157 43 H 2.133472 8.032128 4.069591 6.551268 4.550155 44 H 2.775166 5.156291 2.734512 3.611919 2.594812 45 H 4.087953 4.572745 3.812816 2.518248 3.038809 46 H 4.258874 7.272833 6.122210 2.676367 3.059560 47 H 4.440081 8.507064 6.783142 3.933829 2.523645 48 H 3.086974 7.800568 5.644993 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812493 10.093441 7.335957 5.439485 42 H 11.075726 12.220307 13.896828 11.572394 9.489734 43 H 9.680617 11.114271 13.085601 11.515858 9.207511 44 H 6.009826 7.058659 8.999950 8.225993 6.039481 45 H 4.786951 5.462729 7.270669 6.585727 4.512089 46 H 5.816202 6.879732 8.452523 6.364833 4.026439 47 H 5.399150 6.987034 8.883119 7.543823 5.152037 48 H 6.713363 8.115236 9.923416 8.071540 5.684158 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505810 6.443049 6.090447 4.754890 4.373844 47 H 4.904110 6.914498 6.016785 4.936837 4.823156 48 H 3.546363 5.176246 4.590448 4.427820 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084626139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710472343 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000842 -0.000000474 2 9 -0.000000123 -0.000000311 -0.000000225 3 9 0.000000747 0.000000856 0.000000439 4 8 0.000000242 0.000000342 0.000000028 5 7 -0.000000533 0.000000018 0.000000452 6 7 -0.000000603 0.000000410 0.000000348 7 7 -0.000000495 0.000000691 0.000000741 8 7 0.000000248 -0.000000210 -0.000000293 9 7 -0.000000399 0.000000407 0.000000154 10 6 -0.000000768 0.000000554 0.000000726 11 6 -0.000000691 0.000000346 0.000000556 12 6 -0.000000348 -0.000000062 0.000000004 13 6 0.000000151 0.000000126 -0.000000020 14 6 0.000000290 -0.000000294 -0.000000412 15 6 0.000000607 -0.000000221 -0.000000429 16 6 0.000000031 -0.000000491 -0.000000378 17 6 -0.000000298 -0.000000736 -0.000000585 18 6 -0.000000360 -0.000000399 -0.000000305 19 6 -0.000000185 0.000000192 0.000000193 20 6 -0.000000122 -0.000000273 -0.000000178 21 6 -0.000000323 -0.000000500 0.000000089 22 6 -0.000000112 -0.000000399 -0.000000186 23 6 -0.000000230 0.000000053 0.000000098 24 6 0.000000083 0.000000135 0.000000446 25 6 0.000000316 -0.000000038 -0.000000066 26 6 0.000000141 0.000000083 0.000000065 27 6 0.000000408 0.000000425 0.000000229 28 6 0.000000538 0.000000621 0.000000178 29 6 0.000000481 0.000000375 0.000000171 30 6 0.000000306 0.000000068 -0.000000071 31 6 0.000000243 -0.000000103 -0.000000155 32 1 -0.000000826 0.000000781 0.000000853 33 1 -0.000000563 0.000000311 0.000000323 34 1 0.000000108 0.000000056 0.000000170 35 1 0.000000163 -0.000000465 -0.000000428 36 1 -0.000000219 -0.000000925 -0.000000719 37 1 -0.000000525 -0.000000661 -0.000000399 38 1 -0.000000569 -0.000000385 -0.000000250 39 1 0.000000175 0.000000453 0.000000229 40 1 0.000000258 0.000000170 -0.000000068 41 1 0.000000538 0.000000554 0.000000325 42 1 0.000000583 0.000000477 0.000000224 43 1 0.000000206 -0.000000068 -0.000000125 44 1 -0.000000468 -0.000000253 -0.000000052 45 1 -0.000000470 -0.000000211 0.000000001 46 1 0.000000860 -0.000000065 -0.000000247 47 1 0.000000770 -0.000000466 -0.000000587 48 1 0.000000803 -0.000000129 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000925 RMS 0.000000415 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 0.000000055 Search for a local minimum. Step number 62 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 24 25 26 29 30 31 33 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 59 60 61 62 DE= -3.41D-11 DEPred=-8.13D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 0 Eigenvalues --- 0.00000 0.00207 0.00351 0.00369 0.00642 Eigenvalues --- 0.00804 0.00893 0.01059 0.01237 0.01603 Eigenvalues --- 0.01761 0.01827 0.01950 0.01999 0.02061 Eigenvalues --- 0.02081 0.02113 0.02142 0.02155 0.02179 Eigenvalues --- 0.02195 0.02208 0.02227 0.02236 0.02258 Eigenvalues --- 0.02259 0.02283 0.02297 0.02338 0.02391 Eigenvalues --- 0.02452 0.02551 0.03003 0.04145 0.04407 Eigenvalues --- 0.04521 0.04666 0.05111 0.05247 0.05570 Eigenvalues --- 0.05637 0.05813 0.06064 0.06171 0.06854 Eigenvalues --- 0.07569 0.07790 0.08653 0.09952 0.10736 Eigenvalues --- 0.12231 0.14715 0.15204 0.15309 0.15453 Eigenvalues --- 0.15835 0.15881 0.15966 0.15988 0.16007 Eigenvalues --- 0.16019 0.16041 0.16174 0.16262 0.17210 Eigenvalues --- 0.17970 0.19521 0.20150 0.20384 0.20738 Eigenvalues --- 0.21947 0.22135 0.22401 0.22918 0.23403 Eigenvalues --- 0.23563 0.23704 0.24062 0.24140 0.24716 Eigenvalues --- 0.24982 0.25227 0.25568 0.25769 0.26409 Eigenvalues --- 0.26605 0.26981 0.28755 0.29981 0.30844 Eigenvalues --- 0.31891 0.33116 0.33667 0.33812 0.34447 Eigenvalues --- 0.34555 0.34671 0.34891 0.35056 0.35380 Eigenvalues --- 0.35423 0.35526 0.35593 0.35729 0.35787 Eigenvalues --- 0.35942 0.36171 0.36233 0.36766 0.36856 Eigenvalues --- 0.38707 0.39638 0.40430 0.42823 0.43071 Eigenvalues --- 0.44219 0.44382 0.45487 0.45606 0.46113 Eigenvalues --- 0.46222 0.46916 0.47253 0.47894 0.48227 Eigenvalues --- 0.48388 0.49476 0.50346 0.51180 0.53244 Eigenvalues --- 0.53796 0.54962 0.57463 0.58222 0.60046 Eigenvalues --- 0.61067 0.66858 1.29624 Eigenvalue 1 is 1.87D-06 Eigenvector: D67 D63 D65 D68 D64 1 0.32736 0.32031 0.31198 0.23992 0.23287 D66 D74 D73 D27 D76 1 0.22454 -0.20929 -0.19204 0.16417 -0.15920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.44082667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00001 -0.00001 1.83998 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00001 -0.00001 2.54723 R9 2.71968 -0.00000 0.00000 -0.00001 -0.00001 2.71967 R10 2.49545 -0.00000 0.00000 -0.00001 -0.00001 2.49544 R11 2.56541 -0.00000 0.00000 0.00001 0.00001 2.56542 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00001 -0.00001 2.46128 R14 2.60128 0.00000 0.00000 0.00001 0.00001 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 0.00000 0.00000 -0.00001 -0.00001 2.06356 R20 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06301 R21 2.95279 0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00001 0.00001 2.89424 R24 2.83683 0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00001 -0.00001 2.06535 R29 2.59096 -0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 -0.00000 0.00000 0.00001 0.00001 2.04169 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 -0.00000 0.00000 -0.00009 -0.00009 2.70167 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 -0.00000 0.00000 -0.00001 -0.00001 2.61626 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 -0.00000 0.00000 -0.00004 -0.00004 2.64780 R38 2.05002 -0.00000 0.00000 -0.00002 -0.00002 2.05001 R39 2.64595 -0.00000 0.00000 -0.00005 -0.00005 2.64590 R40 2.61816 0.00000 0.00000 -0.00002 -0.00002 2.61814 R41 2.05007 -0.00000 0.00000 -0.00002 -0.00002 2.05004 R42 2.04910 0.00000 0.00000 -0.00001 -0.00001 2.04909 R43 2.63422 0.00000 0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 0.00000 0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04855 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00001 -0.00001 1.56255 A2 1.86337 0.00000 0.00000 -0.00004 -0.00004 1.86334 A3 1.91554 -0.00000 0.00000 0.00002 0.00002 1.91556 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00002 -0.00002 2.26389 A6 1.78351 0.00000 0.00000 -0.00002 -0.00002 1.78349 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00001 0.00001 2.01406 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00001 -0.00001 2.14882 A12 1.92745 0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 -0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 -0.00001 -0.00001 1.95208 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00001 0.00001 1.90000 A21 1.92009 -0.00000 0.00000 -0.00001 -0.00001 1.92008 A22 1.92681 0.00000 0.00000 -0.00001 -0.00001 1.92680 A23 1.86848 0.00000 0.00000 0.00001 0.00001 1.86849 A24 1.91610 0.00000 0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 0.00000 0.00000 0.00001 0.00001 1.90544 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00001 -0.00001 1.88709 A30 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 0.00000 0.00000 0.00001 0.00001 1.90901 A32 1.89275 -0.00000 0.00000 0.00002 0.00002 1.89276 A33 1.91514 -0.00000 0.00000 -0.00001 -0.00001 1.91514 A34 1.93201 0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92708 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00001 -0.00001 1.89407 A39 1.98236 -0.00000 0.00000 0.00001 0.00001 1.98237 A40 2.14003 0.00000 0.00000 -0.00002 -0.00002 2.14001 A41 2.16074 0.00000 0.00000 0.00001 0.00001 2.16075 A42 1.92787 0.00000 0.00000 0.00001 0.00001 1.92787 A43 2.11160 0.00000 0.00000 0.00001 0.00001 2.11160 A44 2.24339 -0.00000 0.00000 -0.00002 -0.00002 2.24338 A45 1.98950 0.00000 0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 -0.00000 0.00000 0.00002 0.00002 2.08479 A47 2.20883 0.00000 0.00000 -0.00001 -0.00001 2.20883 A48 2.11808 0.00000 0.00000 -0.00001 -0.00001 2.11807 A49 2.09056 -0.00000 0.00000 0.00001 0.00001 2.09057 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 -0.00000 0.00000 -0.00001 -0.00001 2.10876 A52 2.09636 -0.00000 0.00000 -0.00001 -0.00001 2.09635 A53 2.07785 0.00000 0.00000 0.00002 0.00002 2.07786 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 0.00000 0.00000 0.00002 0.00002 2.08836 A57 2.09466 -0.00000 0.00000 -0.00001 -0.00001 2.09465 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00002 0.00002 2.09021 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A62 2.10127 -0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 -0.00000 0.00000 -0.00001 -0.00001 2.10751 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00001 0.00001 2.09640 A66 2.09859 -0.00000 0.00000 0.00001 0.00001 2.09860 A67 2.13779 0.00000 0.00000 -0.00001 -0.00001 2.13778 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04631 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00001 0.00001 2.08495 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10435 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 0.00000 -0.00001 -0.00001 2.08118 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 0.00002 0.00002 3.13965 A85 3.14457 0.00000 0.00000 0.00002 0.00002 3.14458 D1 -0.00055 -0.00000 0.00000 -0.00003 -0.00003 -0.00058 D2 3.13027 -0.00000 0.00000 -0.00008 -0.00008 3.13019 D3 0.00785 0.00000 0.00000 -0.00001 -0.00001 0.00784 D4 -3.10852 -0.00000 0.00000 0.00002 0.00002 -3.10850 D5 1.17169 0.00000 0.00000 -0.00007 -0.00007 1.17162 D6 -0.94570 0.00000 0.00000 -0.00005 -0.00005 -0.94575 D7 -3.04305 0.00000 0.00000 -0.00006 -0.00006 -3.04311 D8 0.00975 -0.00000 0.00000 0.00004 0.00004 0.00979 D9 3.06965 -0.00000 0.00000 0.00004 0.00004 3.06969 D10 -0.01215 0.00000 0.00000 -0.00003 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-3.10978 D102 0.01954 0.00000 0.00000 -0.00003 -0.00003 0.01951 D103 -0.00144 0.00000 0.00000 -0.00002 -0.00002 -0.00145 D104 3.12784 -0.00000 0.00000 -0.00001 -0.00001 3.12783 D105 -0.02519 -0.00000 0.00000 0.00005 0.00005 -0.02514 D106 3.10742 -0.00000 0.00000 0.00004 0.00004 3.10746 D107 -3.13269 0.00000 0.00000 0.00003 0.00003 -3.13266 D108 -0.00008 -0.00000 0.00000 0.00002 0.00002 -0.00006 D109 -3.14120 -0.00000 0.00000 0.00001 0.00001 -3.14119 D110 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00001 0.00001 -3.14099 D114 -0.00159 -0.00000 0.00000 -0.00001 -0.00001 -0.00160 D115 -0.00107 -0.00000 0.00000 0.00001 0.00001 -0.00106 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D117 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D118 3.14120 -0.00000 0.00000 -0.00002 -0.00002 3.14119 D119 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00001 -0.00001 3.13379 D122 0.00103 0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000720 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-4.556783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989628 7.932447 6.655141 2 9 0 -2.048427 10.786355 2.831780 3 9 0 2.369561 9.509947 -0.033308 4 8 0 1.063227 8.401903 4.432538 5 7 0 1.116202 11.122842 5.115066 6 7 0 2.082087 10.826718 6.007289 7 7 0 2.796675 12.409217 4.554859 8 7 0 -0.503957 7.371785 6.474204 9 7 0 3.790297 4.335447 11.992534 10 6 0 3.063947 11.625344 5.630534 11 6 0 1.562667 12.059153 4.254295 12 6 0 -0.124538 10.393580 5.118198 13 6 0 -0.076261 9.167938 4.167974 14 6 0 -1.366568 8.305831 4.350804 15 6 0 -1.345633 7.084365 3.427073 16 6 0 -1.491295 7.859310 5.778600 17 6 0 -2.204467 7.261805 8.025192 18 6 0 -0.879840 7.033786 7.754567 19 6 0 3.001821 4.798063 11.275736 20 6 0 0.115819 6.469310 8.673821 21 6 0 -0.119564 6.404918 10.053535 22 6 0 0.820877 5.856388 10.908773 23 6 0 2.028340 5.364794 10.395346 24 6 0 2.278163 5.434533 9.019431 25 6 0 1.329069 5.981898 8.171429 26 6 0 0.036616 9.654021 2.730902 27 6 0 1.163763 9.344254 1.971486 28 6 0 1.277937 9.821872 0.674972 29 6 0 0.301279 10.612421 0.088965 30 6 0 -0.827828 10.929739 0.836396 31 6 0 -0.939399 10.449629 2.130124 32 1 0 4.007979 11.647050 6.157414 33 1 0 0.960323 12.445534 3.443437 34 1 0 0.944244 8.018761 5.319721 35 1 0 -2.230682 8.930675 4.106785 36 1 0 -2.751840 7.052175 8.932791 37 1 0 -1.038913 6.806056 10.468441 38 1 0 0.634268 5.812672 11.976525 39 1 0 3.215105 5.057028 8.623834 40 1 0 1.517076 6.032338 7.104714 41 1 0 1.949483 8.739818 2.406848 42 1 0 0.429751 10.968555 -0.926817 43 1 0 -1.624456 11.544275 0.431840 44 1 0 -0.941813 11.061024 4.837087 45 1 0 -0.279955 10.058521 6.145519 46 1 0 -0.449879 6.490612 3.621262 47 1 0 -2.227670 6.460053 3.592060 48 1 0 -1.333322 7.398250 2.380249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862996 0.000000 3 F 8.714629 5.418170 0.000000 4 O 4.646072 4.234434 4.783100 0.000000 5 N 5.422941 3.916822 5.538781 2.805737 0.000000 6 N 5.875271 5.210244 6.189131 3.065558 1.347845 7 N 7.611436 5.392375 5.444215 4.367880 2.189197 8 N 2.554533 5.226082 7.428092 2.772294 4.306113 9 N 9.348452 12.634252 13.168706 9.007025 10.025920 10 C 7.164711 5.888404 6.085736 3.978523 2.076518 11 C 6.596753 4.084552 5.053026 3.695496 1.347938 12 C 4.077758 3.013856 5.791317 2.418200 1.439190 13 C 4.024940 2.879953 4.873375 1.398298 2.478024 14 C 2.843186 2.987535 5.884641 2.433067 3.831944 15 C 3.720536 3.814843 5.626752 2.923948 5.021877 16 C 1.737433 4.190673 7.170013 2.938005 4.229653 17 C 1.715599 6.278402 9.534951 4.988468 5.865431 18 C 2.543135 6.299302 8.794372 4.084499 5.260374 19 C 8.189733 11.518031 12.267684 7.973403 9.028413 20 C 3.982417 7.579596 9.494151 4.756151 5.943135 21 C 4.703159 8.664367 10.843493 6.081328 6.940778 22 C 6.076460 9.888139 11.639418 6.962758 7.835165 23 C 6.764760 10.159768 11.227446 6.760958 7.865652 24 C 6.291189 9.254642 9.928214 5.596511 6.996505 25 C 4.975432 7.937389 8.991521 4.461659 5.984645 26 C 5.246105 2.374818 3.619979 2.348893 3.001197 27 C 6.417202 3.624628 2.345336 2.637216 3.612165 28 C 7.585806 4.080043 1.338133 4.022651 4.629592 29 C 7.818375 3.615855 2.346953 4.932908 5.117257 30 C 6.893107 2.343497 3.604926 4.785215 4.703568 31 C 5.569149 1.354862 4.063576 3.674889 3.686270 32 H 7.938042 6.962808 6.751049 4.709325 3.118278 33 H 6.803315 3.489925 4.763547 4.164116 2.137324 34 H 4.155255 4.775511 5.736731 0.973678 3.115570 35 H 2.840172 2.258849 6.215959 3.351947 4.125998 36 H 2.453388 7.187574 10.614156 6.052171 6.790221 37 H 4.428917 8.670668 11.367297 6.587704 7.206787 38 H 6.778141 10.749918 12.685313 7.987481 8.689637 39 H 7.116355 9.699373 9.771874 5.778038 7.315118 40 H 4.911508 7.319252 7.985728 3.600187 5.480204 41 H 6.564652 4.511338 2.593053 2.236751 3.702378 42 H 8.854162 4.505732 2.586263 5.975925 6.082710 43 H 7.323828 2.552236 4.506332 5.753584 5.442556 44 H 4.157747 2.306793 6.090302 3.354813 2.077624 45 H 3.481700 3.825977 6.745277 2.735475 2.035648 46 H 4.211132 4.651026 5.515569 2.569181 5.112887 47 H 3.482957 4.396253 6.601490 3.912441 5.936550 48 H 4.615562 3.492064 4.898557 3.310991 5.229912 6 7 8 9 10 6 N 0.000000 7 N 2.263734 0.000000 8 N 4.340761 6.320901 0.000000 9 N 8.993205 11.022343 7.623118 0.000000 10 C 1.320529 1.357559 5.615558 9.702846 0.000000 11 C 2.204922 1.317445 5.583042 11.157881 2.082322 12 C 2.418116 3.593554 3.333761 9.964105 3.456323 13 C 3.285286 4.348487 2.954283 9.976321 4.247215 14 C 4.581707 5.849104 2.474948 10.037591 5.682107 15 C 5.693153 6.839932 3.174277 10.358641 6.702248 16 C 4.650470 6.370706 1.302452 8.884018 5.912290 17 C 5.929173 7.971856 2.304212 7.761479 7.247831 18 C 5.119798 7.256043 1.376539 6.859415 6.414623 19 C 8.058978 10.155881 6.478366 1.161683 8.859115 20 C 5.473902 7.709431 2.457010 5.391569 6.673660 21 C 6.385272 8.648208 3.727492 4.830055 7.546558 22 C 7.093616 9.338928 4.870012 3.507884 8.134619 23 C 7.006465 9.182893 5.080934 2.591342 7.935390 24 C 6.179572 8.297438 4.239259 3.511963 7.101283 25 C 5.359368 7.519566 2.858731 4.834179 6.427631 26 C 4.036569 4.305329 4.417367 11.320564 4.632356 27 C 4.396445 4.328305 5.190992 11.506877 4.711975 28 C 5.485434 4.904534 6.542872 12.825756 5.567759 29 C 6.184154 5.422148 7.205651 13.902107 6.274339 30 C 5.934337 5.399338 6.674489 13.757586 6.213979 31 C 4.929907 4.865961 5.341701 12.530777 5.446279 32 H 2.098700 2.148566 6.223811 9.357112 1.081328 33 H 3.232995 2.146805 6.088727 12.118965 3.143460 34 H 3.106777 4.826243 1.961810 8.135924 4.194901 35 H 5.080046 6.129873 3.319095 10.934045 6.133200 36 H 6.795041 8.868495 3.346606 7.716359 8.101984 37 H 6.768178 9.004310 4.069417 5.634539 7.966451 38 H 7.928973 10.162260 5.831117 3.484676 8.942153 39 H 6.435787 8.413461 4.879593 3.492802 7.219797 40 H 4.950724 6.985967 2.505242 5.651350 5.987298 41 H 4.163642 4.335456 4.943104 10.708523 4.467711 42 H 7.129667 6.142199 8.281526 14.906408 7.097127 43 H 6.733423 6.106866 7.428012 14.660709 7.001008 44 H 3.250884 3.984165 4.059847 10.900765 4.122394 45 H 2.487665 4.185883 2.716020 9.138277 3.728515 46 H 5.559298 6.814808 2.986414 9.628189 6.538319 47 H 6.593565 7.846247 3.479827 10.549779 7.670516 48 H 6.047713 6.848037 4.177201 11.314957 6.911487 11 12 13 14 15 11 C 0.000000 12 C 2.523315 0.000000 13 C 3.324555 1.551598 0.000000 14 C 4.762054 2.547593 1.562545 0.000000 15 C 5.821600 3.911762 2.549807 1.531567 0.000000 16 C 5.411920 2.954096 2.511761 1.501179 2.480210 17 C 7.171158 4.752340 4.800076 3.910651 4.681002 18 C 6.593334 4.336950 4.250175 3.666143 4.352784 19 C 10.202706 8.888149 8.893293 8.907409 9.258998 20 C 7.271308 5.300954 5.255677 4.925318 5.481104 21 C 8.272331 6.345629 6.501998 6.139188 6.773101 22 C 9.127247 7.416919 7.563702 7.334279 7.885273 23 C 9.096362 7.600780 7.594301 7.530709 7.930791 24 C 8.191706 6.751647 6.558830 6.582134 6.865006 25 C 7.234054 5.558609 5.305983 5.221523 5.556832 26 C 3.230204 2.504417 1.521248 2.531921 2.999733 27 C 3.569457 3.558455 2.528499 3.625197 3.677349 28 C 4.230609 4.694257 3.802966 4.775305 4.685203 29 C 4.586295 5.051969 4.343660 5.124972 5.128592 30 C 4.321120 4.372175 3.842943 4.418846 4.665472 31 C 3.655544 3.097697 2.557454 3.116050 3.629340 32 H 3.125899 4.441717 5.175412 6.581288 7.545464 33 H 1.081480 2.862213 3.513132 4.834757 5.836080 34 H 4.224020 2.612024 1.920562 2.522114 3.114281 35 H 4.919210 2.756608 2.168309 1.093923 2.157356 36 H 8.097723 5.711289 5.859919 4.948255 5.682551 37 H 8.542766 6.506267 6.797136 6.307310 7.053538 38 H 9.975635 8.282340 8.528548 8.268664 8.867375 39 H 8.417433 7.205656 6.898359 7.057282 7.205328 40 H 6.667044 5.065726 4.582047 4.590010 4.777751 41 H 3.818464 3.793140 2.718178 3.868269 3.826117 42 H 5.414501 6.097544 5.427261 6.178199 6.098793 43 H 5.003400 5.053297 4.690691 5.090413 5.379588 44 H 2.758320 1.091991 2.186474 2.829837 4.238518 45 H 3.312779 1.091699 2.178374 2.733798 4.167880 46 H 5.954806 4.192830 2.757998 2.160456 1.092074 47 H 6.793757 4.714329 3.506120 2.173496 1.093150 48 H 5.798519 4.234327 2.812109 2.169768 1.092939 16 17 18 19 20 16 C 0.000000 17 C 2.431625 0.000000 18 C 2.227063 1.371082 0.000000 19 C 7.731611 6.613735 5.697752 0.000000 20 C 3.591269 2.536236 1.467991 4.229898 0.000000 21 C 4.719319 3.032367 2.501749 3.717364 1.401129 22 C 5.972981 4.409415 3.771965 2.451781 2.422353 23 C 6.318606 5.208928 4.268110 1.429663 2.800239 24 C 5.530943 4.941801 3.759052 2.453505 2.421970 25 C 4.147862 3.761040 2.481838 3.719715 1.400694 26 C 3.852787 6.226930 5.739576 10.265815 6.742918 27 C 4.873244 7.233873 6.554281 10.517384 7.367820 28 C 6.129219 8.526829 7.908862 11.856923 8.750530 29 C 6.569999 8.971571 8.541845 12.893545 9.534123 30 C 5.856032 8.187042 7.939914 12.698168 9.067035 31 C 4.508406 6.820150 6.580721 11.450573 7.731520 32 H 6.688236 7.830291 6.908248 8.609193 6.949115 33 H 5.700602 7.607852 7.159543 11.135368 7.986573 34 H 2.483514 4.219826 3.197801 7.076767 3.786432 35 H 2.118841 4.259076 4.327734 9.790374 5.694050 36 H 3.491326 1.080415 2.211998 6.608709 2.937732 37 H 4.827898 2.745121 2.728054 4.583808 2.160432 38 H 6.864475 5.076557 4.648502 2.669428 3.407025 39 H 6.172385 5.881426 4.629446 2.673039 3.406261 40 H 3.761209 4.026009 2.677762 4.596229 2.148618 41 H 4.897240 7.141821 6.285993 9.762275 6.913210 42 H 7.636782 10.040795 9.621011 13.913763 10.607262 43 H 6.494963 8.736988 8.632572 13.583221 9.834331 44 H 3.382211 5.117849 4.973347 9.809849 6.076426 45 H 2.537421 3.880534 3.478207 8.047459 4.408104 46 H 2.758983 4.802907 4.190956 8.565624 5.084173 47 H 2.698356 4.505108 4.412740 9.441857 5.596099 48 H 3.433121 5.713395 5.405716 10.231525 6.524721 21 22 23 24 25 21 C 0.000000 22 C 1.384466 0.000000 23 C 2.410846 1.401156 0.000000 24 C 2.785697 2.423068 1.400150 0.000000 25 C 2.412427 2.786945 2.411556 1.385458 0.000000 26 C 8.012616 9.050672 9.006006 7.897734 6.689862 27 C 8.695179 9.599890 9.356549 8.136420 7.054931 28 C 10.078990 10.984747 10.719810 9.480463 8.422879 29 C 10.824640 11.830388 11.693665 10.510557 9.371463 30 C 10.292293 11.397802 11.423652 10.334724 9.106923 31 C 8.933771 10.062859 10.147755 9.108592 7.848818 32 H 7.726340 8.140320 7.832355 7.055408 6.582307 33 H 9.019346 9.958290 9.980310 9.054421 8.016762 34 H 5.113235 5.994046 5.829303 4.705893 3.525499 35 H 6.797066 8.064137 8.390517 7.529062 6.155359 36 H 2.933239 4.254260 5.276025 5.284430 4.287072 37 H 1.085478 2.134147 3.389781 3.870878 3.400418 38 H 2.148699 1.084817 2.155030 3.404377 3.871710 39 H 3.870513 3.404740 2.154388 1.084836 2.148764 40 H 3.393073 3.871242 3.396360 2.145405 1.084330 41 H 8.258604 9.048241 8.672549 7.399945 6.420392 42 H 11.903641 12.898389 12.733774 11.531256 10.414106 43 H 11.011572 12.169546 12.280080 11.238598 9.978206 44 H 7.040366 8.189059 8.494886 7.714768 6.486314 45 H 5.352302 6.446577 6.739461 6.015364 4.828263 46 H 6.441319 7.424613 7.300497 6.139848 4.911972 47 H 6.796897 7.949361 8.099254 7.128153 5.818045 48 H 7.831937 8.930489 8.926225 7.808824 6.529329 26 27 28 29 30 26 C 0.000000 27 C 1.393962 0.000000 28 C 2.407468 1.386400 0.000000 29 C 2.822836 2.428170 1.386446 0.000000 30 C 2.442104 2.787226 2.384885 1.390765 0.000000 31 C 1.395181 2.381242 2.725459 2.394183 1.384444 32 H 5.611139 5.560075 6.390741 7.185830 7.225842 33 H 3.025472 3.438890 3.827385 3.879062 3.505963 34 H 3.193720 3.607741 4.993621 5.873779 5.631539 35 H 2.748985 4.031477 4.988184 5.038052 4.081629 36 H 7.280694 8.309352 9.596973 10.010501 9.180900 37 H 8.314877 9.137422 10.505950 11.136339 10.479771 38 H 10.029691 10.623241 12.008876 12.824295 12.346034 39 H 8.121686 8.175698 9.467880 10.592297 10.558325 40 H 5.868440 6.119122 7.467218 8.466171 8.293065 41 H 2.144724 1.082699 2.149700 3.405260 3.869823 42 H 3.906592 3.402541 2.144768 1.084043 2.166087 43 H 3.408505 3.871017 3.383737 2.166650 1.084406 44 H 2.715326 3.948724 4.877089 4.928608 4.004467 45 H 3.453034 4.474042 5.692971 6.109540 5.407954 46 H 3.322134 3.669996 4.771086 5.480024 5.253967 47 H 4.008742 4.737794 5.665731 5.992446 5.434274 48 H 2.662366 3.192092 3.949758 4.272329 3.887213 31 32 33 34 35 31 C 0.000000 32 H 6.490719 0.000000 33 H 3.052436 4.158300 0.000000 34 H 4.430661 4.822104 4.808016 0.000000 35 H 2.807458 7.106663 4.793409 3.518942 0.000000 36 H 7.816899 8.631961 8.544090 5.258288 5.204873 37 H 9.100168 8.215309 9.227748 5.649149 6.812121 38 H 10.996791 8.904154 10.812713 7.019683 8.936593 39 H 9.407886 7.080979 9.301106 4.984560 8.066317 40 H 7.091776 6.215060 7.405674 2.731340 5.606570 41 H 3.368333 5.172634 3.973069 3.164689 4.516635 42 H 3.389505 7.965576 4.643500 6.927136 6.047148 43 H 2.133476 8.032253 4.069774 6.551248 4.550124 44 H 2.775150 5.156272 2.734456 3.611857 2.594785 45 H 4.087937 4.572739 3.812789 2.518179 3.038718 46 H 4.258748 7.272786 6.122204 2.676486 3.059558 47 H 4.440002 8.507015 6.783168 3.933881 2.523673 48 H 3.086852 7.800563 5.645020 3.769991 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718730 2.461842 0.000000 39 H 6.299246 4.955638 4.297936 0.000000 40 H 4.754532 4.294924 4.956021 2.478358 0.000000 41 H 8.218181 8.812447 10.093399 7.335915 5.439428 42 H 11.075758 12.220281 13.896805 11.572349 9.489679 43 H 9.680708 11.114267 13.085597 11.515836 9.207493 44 H 6.010146 7.058777 9.000045 8.226019 6.039533 45 H 4.787193 5.462802 7.270741 6.585774 4.512153 46 H 5.816074 6.879704 8.452538 6.364982 4.026582 47 H 5.398960 6.986950 8.883076 7.543940 5.152165 48 H 6.713252 8.115184 9.923405 8.071670 5.684281 41 42 43 44 45 41 H 0.000000 42 H 4.288376 0.000000 43 H 4.953653 2.529263 0.000000 44 H 4.433244 5.925565 4.483941 0.000000 45 H 4.548300 7.165876 6.054855 1.776250 0.000000 46 H 3.505805 6.442883 6.090284 4.754881 4.373868 47 H 4.904148 6.914385 6.016658 4.936847 4.823144 48 H 3.546452 5.176118 4.590271 4.427781 4.729047 46 47 48 46 H 0.000000 47 H 1.778293 0.000000 48 H 1.773243 1.774417 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340531 0.0735370 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5158077866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4783923431 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000092 -0.000041 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001139 -0.000002751 0.000002234 2 9 -0.000002134 -0.000000060 -0.000000613 3 9 0.000000618 0.000001085 0.000000613 4 8 0.000001462 0.000004543 -0.000008730 5 7 -0.000009279 -0.000007345 0.000000064 6 7 -0.000006425 0.000008929 -0.000000580 7 7 0.000001873 0.000001053 0.000004636 8 7 -0.000000377 -0.000011042 0.000004486 9 7 -0.000002743 0.000002343 -0.000001236 10 6 0.000009839 0.000001684 -0.000004468 11 6 0.000004693 0.000002093 0.000004613 12 6 0.000001647 0.000000261 -0.000004062 13 6 0.000000335 -0.000002268 0.000000013 14 6 0.000002258 0.000001311 -0.000005408 15 6 -0.000001694 0.000001391 0.000000999 16 6 -0.000004540 0.000002569 -0.000001606 17 6 -0.000000023 -0.000004976 0.000003539 18 6 -0.000004377 0.000009286 -0.000001130 19 6 0.000028041 -0.000016761 0.000023420 20 6 -0.000006345 0.000002633 0.000000028 21 6 -0.000005678 0.000002217 -0.000004185 22 6 -0.000017340 0.000006931 0.000003728 23 6 -0.000006221 0.000002677 -0.000001319 24 6 0.000004087 0.000000981 -0.000015692 25 6 -0.000005756 0.000003178 -0.000005205 26 6 -0.000002841 0.000000539 0.000004852 27 6 0.000002024 -0.000000173 -0.000001530 28 6 0.000000912 0.000001594 -0.000003218 29 6 0.000000220 0.000001185 0.000000740 30 6 0.000001469 0.000000045 -0.000000558 31 6 -0.000000671 0.000002925 -0.000002804 32 1 -0.000000884 0.000001059 0.000000445 33 1 -0.000001750 -0.000000112 0.000000229 34 1 0.000003249 -0.000005228 0.000005093 35 1 -0.000001184 -0.000002359 0.000000548 36 1 0.000001438 0.000000378 -0.000005213 37 1 0.000000617 -0.000001409 0.000000188 38 1 0.000000032 -0.000001101 0.000006786 39 1 0.000008302 -0.000003091 -0.000001933 40 1 0.000001754 0.000000330 -0.000004100 41 1 0.000002621 -0.000002057 0.000002200 42 1 0.000000345 -0.000000202 0.000001268 43 1 0.000000797 -0.000000850 0.000000355 44 1 -0.000002239 0.000000904 0.000000623 45 1 -0.000002030 -0.000001163 0.000003406 46 1 0.000003757 -0.000001582 0.000000261 47 1 0.000000099 -0.000000322 0.000000094 48 1 0.000000901 0.000000729 -0.000001872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028041 RMS 0.000005156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036759 RMS 0.000004008 Search for a local minimum. Step number 63 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 6.14D-09 DEPred=-4.56D-11 R=-1.35D+02 Trust test=-1.35D+02 RLast= 6.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 0 Eigenvalues --- 0.00000 0.00187 0.00285 0.00366 0.00446 Eigenvalues --- 0.00495 0.00869 0.00995 0.01381 0.01596 Eigenvalues --- 0.01810 0.01827 0.01869 0.02009 0.02072 Eigenvalues --- 0.02117 0.02139 0.02149 0.02163 0.02185 Eigenvalues --- 0.02202 0.02204 0.02219 0.02232 0.02252 Eigenvalues --- 0.02261 0.02280 0.02291 0.02305 0.02392 Eigenvalues --- 0.02525 0.02853 0.03181 0.04412 0.04520 Eigenvalues --- 0.04701 0.05111 0.05207 0.05304 0.05558 Eigenvalues --- 0.05622 0.05877 0.06056 0.06289 0.06675 Eigenvalues --- 0.07865 0.08023 0.08800 0.09884 0.12171 Eigenvalues --- 0.14219 0.14797 0.15097 0.15466 0.15530 Eigenvalues --- 0.15876 0.15931 0.15959 0.15986 0.16005 Eigenvalues --- 0.16014 0.16044 0.16201 0.16550 0.17551 Eigenvalues --- 0.18339 0.19550 0.19651 0.21025 0.21974 Eigenvalues --- 0.22144 0.22381 0.22736 0.23224 0.23519 Eigenvalues --- 0.23661 0.23991 0.24053 0.24625 0.24975 Eigenvalues --- 0.25067 0.25289 0.25780 0.26038 0.26342 Eigenvalues --- 0.26863 0.28564 0.29693 0.30336 0.31557 Eigenvalues --- 0.32533 0.33510 0.33551 0.34391 0.34474 Eigenvalues --- 0.34538 0.34807 0.34908 0.35358 0.35374 Eigenvalues --- 0.35429 0.35521 0.35542 0.35689 0.35801 Eigenvalues --- 0.35931 0.36082 0.36533 0.36677 0.37224 Eigenvalues --- 0.39006 0.39649 0.40663 0.42207 0.43041 Eigenvalues --- 0.43542 0.44980 0.45546 0.45681 0.46114 Eigenvalues --- 0.46605 0.47167 0.47637 0.47792 0.48194 Eigenvalues --- 0.48995 0.49184 0.50868 0.51729 0.53091 Eigenvalues --- 0.53632 0.54865 0.56906 0.57463 0.59486 Eigenvalues --- 0.61126 0.65286 1.28251 Eigenvalue 1 is 2.45D-06 Eigenvector: D76 D75 D74 D73 D13 1 -0.35791 -0.35004 -0.32241 -0.31454 0.24048 D16 D15 D14 D12 D9 1 0.22281 0.21148 0.17259 0.15257 -0.14416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-9.36275950D-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=T Rises=F RFO-DIIS coefs: 0.01473 0.98527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010319 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 3.28327 0.00000 0.00000 -0.00000 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83998 0.00001 0.00001 0.00000 0.00001 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54705 R8 2.54723 0.00000 0.00001 -0.00000 0.00001 2.54724 R9 2.71967 0.00000 0.00001 0.00000 0.00001 2.71968 R10 2.49544 0.00001 0.00001 0.00000 0.00001 2.49545 R11 2.56542 -0.00001 -0.00001 -0.00000 -0.00001 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00001 -0.00000 0.00001 2.46128 R14 2.60128 -0.00000 -0.00001 0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 0.00000 2.04370 R18 2.93209 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06356 0.00000 0.00001 -0.00000 0.00001 2.06357 R20 2.06301 0.00000 0.00001 -0.00000 0.00001 2.06302 R21 2.95278 0.00001 0.00001 -0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89424 -0.00000 -0.00001 -0.00000 -0.00001 2.89423 R24 2.83682 0.00001 0.00001 -0.00000 0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06372 0.00000 0.00001 0.00000 0.00001 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06535 0.00000 0.00001 0.00000 0.00001 2.06536 R29 2.59097 -0.00000 -0.00001 0.00000 -0.00001 2.59096 R30 2.04169 -0.00000 -0.00001 -0.00000 -0.00001 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00001 2.77411 R32 2.70167 0.00004 0.00009 0.00000 0.00009 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00001 2.64776 R34 2.64693 0.00001 0.00001 0.00000 0.00002 2.64694 R35 2.61626 0.00001 0.00001 -0.00000 0.00001 2.61628 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64780 0.00002 0.00004 0.00000 0.00005 2.64785 R38 2.05001 0.00001 0.00002 0.00000 0.00002 2.05003 R39 2.64590 0.00002 0.00005 0.00000 0.00005 2.64595 R40 2.61814 0.00001 0.00002 0.00000 0.00002 2.61816 R41 2.05004 0.00001 0.00002 0.00000 0.00002 2.05007 R42 2.04909 0.00000 0.00001 0.00000 0.00001 2.04910 R43 2.63421 0.00000 0.00001 -0.00000 0.00001 2.63422 R44 2.63651 0.00000 0.00001 0.00000 0.00001 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00001 0.00000 0.00001 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62817 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56255 0.00000 0.00001 0.00000 0.00001 1.56256 A2 1.86334 0.00001 0.00003 -0.00001 0.00002 1.86336 A3 1.91556 -0.00001 -0.00002 0.00000 -0.00002 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00001 2.10022 A5 2.26389 0.00000 0.00002 -0.00000 0.00002 2.26390 A6 1.78349 0.00001 0.00002 -0.00000 0.00002 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01406 -0.00000 -0.00001 -0.00000 -0.00001 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00001 0.00000 0.00001 2.14882 A12 1.92744 0.00001 0.00001 -0.00000 0.00001 1.92745 A13 2.14418 -0.00000 -0.00001 -0.00000 -0.00001 2.14417 A14 2.21156 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95208 0.00000 0.00001 -0.00000 0.00001 1.95209 A16 1.91235 -0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00001 1.85489 A18 1.92671 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-0.00108 D116 3.13832 0.00000 0.00000 -0.00000 0.00000 3.13833 D117 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00045 D118 3.14119 0.00000 0.00002 0.00000 0.00002 3.14120 D119 -3.13981 -0.00000 -0.00001 0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13379 0.00000 0.00001 -0.00001 0.00001 3.13379 D122 0.00103 -0.00000 0.00000 0.00000 0.00001 0.00104 D123 -0.00787 0.00000 0.00001 -0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000866 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-6.159313D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989600 7.932717 6.655229 2 9 0 -2.048464 10.786311 2.831736 3 9 0 2.369620 9.510005 -0.033264 4 8 0 1.063227 8.401875 4.432507 5 7 0 1.116163 11.122824 5.115047 6 7 0 2.082022 10.826807 6.007331 7 7 0 2.796630 12.409230 4.554838 8 7 0 -0.504038 7.371636 6.474173 9 7 0 3.790395 4.335411 11.992493 10 6 0 3.063892 11.625421 5.630556 11 6 0 1.562640 12.059116 4.254253 12 6 0 -0.124564 10.393531 5.118188 13 6 0 -0.076283 9.167887 4.167960 14 6 0 -1.366578 8.305756 4.350778 15 6 0 -1.345590 7.084272 3.427079 16 6 0 -1.491337 7.859282 5.778593 17 6 0 -2.204457 7.262073 8.025288 18 6 0 -0.879882 7.033844 7.754599 19 6 0 3.001905 4.798002 11.275698 20 6 0 0.115775 6.469320 8.673830 21 6 0 -0.119583 6.404874 10.053548 22 6 0 0.820878 5.856331 10.908768 23 6 0 2.028362 5.364751 10.395311 24 6 0 2.278154 5.434532 9.019367 25 6 0 1.329025 5.981921 8.171401 26 6 0 0.036594 9.653986 2.730892 27 6 0 1.163761 9.344232 1.971489 28 6 0 1.277979 9.821907 0.674997 29 6 0 0.301348 10.612496 0.089003 30 6 0 -0.827783 10.929783 0.836409 31 6 0 -0.939404 10.449618 2.130111 32 1 0 4.007903 11.647180 6.157471 33 1 0 0.960315 12.445421 3.443344 34 1 0 0.944246 8.018647 5.319658 35 1 0 -2.230704 8.930567 4.106725 36 1 0 -2.751807 7.052634 8.932936 37 1 0 -1.038930 6.805973 10.468494 38 1 0 0.634294 5.812583 11.976532 39 1 0 3.215103 5.057039 8.623739 40 1 0 1.517018 6.032392 7.104680 41 1 0 1.949463 8.739768 2.406855 42 1 0 0.429852 10.968673 -0.926759 43 1 0 -1.624397 11.544333 0.431853 44 1 0 -0.941869 11.060957 4.837108 45 1 0 -0.279952 10.058458 6.145513 46 1 0 -0.449829 6.490536 3.621309 47 1 0 -2.227625 6.459954 3.592055 48 1 0 -1.333247 7.398140 2.380248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862904 0.000000 3 F 8.714644 5.418178 0.000000 4 O 4.646074 4.234457 4.783066 0.000000 5 N 5.422752 3.916838 5.538722 2.805749 0.000000 6 N 5.875107 5.210275 6.189141 3.065666 1.347843 7 N 7.611259 5.392392 5.444128 4.367899 2.189211 8 N 2.554527 5.226146 7.428140 2.772384 4.306238 9 N 9.348546 12.634313 13.168670 9.007051 10.025954 10 C 7.164550 5.888437 6.085709 3.978596 2.076535 11 C 6.596570 4.084564 5.052919 3.695483 1.347943 12 C 4.077565 3.013890 5.791289 2.418201 1.439195 13 C 4.024868 2.879981 4.873374 1.398300 2.478040 14 C 2.843211 2.987577 5.884660 2.433079 3.831969 15 C 3.720697 3.814913 5.626805 2.923930 5.021889 16 C 1.737433 4.190687 7.170046 2.938052 4.229664 17 C 1.715597 6.278341 9.534969 4.988485 5.865272 18 C 2.543127 6.299299 8.794398 4.084541 5.260341 19 C 8.189829 11.518097 12.267656 7.973433 9.028456 20 C 3.982415 7.579605 9.494159 4.756181 5.943132 21 C 4.703177 8.664419 10.843512 6.081378 6.940816 22 C 6.076488 9.888189 11.639416 6.962793 7.835199 23 C 6.764806 10.159798 11.227412 6.760965 7.865666 24 C 6.291209 9.254617 9.928141 5.596469 6.996471 25 C 4.975429 7.937356 8.991482 4.461631 5.984605 26 C 5.246049 2.374826 3.619986 2.348883 3.001191 27 C 6.417180 3.624639 2.345338 2.637186 3.612148 28 C 7.585806 4.080052 1.338131 4.022622 4.629537 29 C 7.818368 3.615856 2.346952 4.932883 5.117175 30 C 6.893078 2.343497 3.604925 4.785202 4.703502 31 C 5.569092 1.354863 4.063583 3.674889 3.686245 32 H 7.937886 6.962844 6.751051 4.709418 3.118294 33 H 6.803126 3.489908 4.763361 4.164048 2.137321 34 H 4.155271 4.775567 5.736690 0.973682 3.115660 35 H 2.840159 2.258892 6.215966 3.351960 4.126043 36 H 2.453373 7.187467 10.614162 6.052173 6.789987 37 H 4.428957 8.670775 11.367363 6.587800 7.206874 38 H 6.778189 10.749998 12.685326 7.987536 8.689698 39 H 7.116382 9.699330 9.771768 5.777969 7.315068 40 H 4.911501 7.319185 7.985673 3.600123 5.480130 41 H 6.564629 4.511351 2.593063 2.236706 3.702384 42 H 8.854164 4.505728 2.586260 5.975896 6.082614 43 H 7.323794 2.552228 4.506329 5.753573 5.442486 44 H 4.157481 2.306837 6.090315 3.354821 2.077637 45 H 3.481491 3.826033 6.745244 2.735469 2.035651 46 H 4.211294 4.651102 5.515650 2.569163 5.112894 47 H 3.483199 4.396312 6.601547 3.912432 5.936564 48 H 4.615706 3.492146 4.898595 3.310942 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340951 6.321045 0.000000 9 N 8.993271 11.022378 7.623167 0.000000 10 C 1.320534 1.357555 5.615736 9.702901 0.000000 11 C 2.204909 1.317446 5.583159 11.157906 2.082321 12 C 2.418124 3.593575 3.333848 9.964125 3.456345 13 C 3.285359 4.348518 2.954337 9.976339 4.247277 14 C 4.581781 5.849141 2.474946 10.037620 5.682172 15 C 5.693224 6.839957 3.174204 10.358615 6.702304 16 C 4.650529 6.370735 1.302455 8.884082 5.912345 17 C 5.929028 7.971707 2.304210 7.761592 7.247692 18 C 5.119804 7.256031 1.376537 6.859503 6.414631 19 C 8.059055 10.155928 6.478416 1.161681 8.859182 20 C 5.473941 7.709449 2.456997 5.391653 6.673700 21 C 6.385329 8.648260 3.727515 4.830125 7.546620 22 C 7.093673 9.338978 4.870030 3.507946 8.134680 23 C 7.006519 9.182921 5.080941 2.591388 7.935439 24 C 6.179600 8.297424 4.239219 3.512039 7.101304 25 C 5.359395 7.519554 2.858673 4.834261 6.427654 26 C 4.036625 4.305340 4.417414 11.320579 4.632401 27 C 4.396505 4.328299 5.191035 11.506868 4.712016 28 C 5.485444 4.904458 6.542924 12.825739 5.567739 29 C 6.184120 5.422027 7.205707 13.902098 6.274272 30 C 5.934308 5.399246 6.674548 13.757598 6.213927 31 C 4.929922 4.865937 5.341759 12.530806 5.446284 32 H 2.098707 2.148565 6.224001 9.357177 1.081328 33 H 3.232982 2.146808 6.088805 12.118975 3.143459 34 H 3.106959 4.826333 1.961901 8.135940 4.195041 35 H 5.080122 6.129926 3.319104 10.934095 6.133274 36 H 6.794811 8.868259 3.346602 7.716515 8.101756 37 H 6.768266 9.004406 4.069483 5.634592 7.966546 38 H 7.929043 10.162332 5.831159 3.484719 8.942228 39 H 6.435812 8.413429 4.879550 3.492880 7.219809 40 H 4.950740 6.985926 2.505151 5.651434 5.987306 41 H 4.163740 4.335491 4.943129 10.708494 4.467795 42 H 7.129614 6.142048 8.281582 14.906390 7.097032 43 H 6.733376 6.106762 7.428071 14.660728 7.000939 44 H 3.250872 3.984206 4.059897 10.900772 4.122415 45 H 2.487644 4.185897 2.716108 9.138280 3.728517 46 H 5.559373 6.814831 2.986320 9.628125 6.538376 47 H 6.593636 7.846272 3.479730 10.549768 7.670573 48 H 6.047773 6.848047 4.177142 11.314914 6.911529 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762074 2.547612 1.562548 0.000000 15 C 5.821606 3.911771 2.549804 1.531563 0.000000 16 C 5.411930 2.954086 2.511765 1.501185 2.480222 17 C 7.171007 4.752180 4.800024 3.910669 4.681110 18 C 6.593307 4.336896 4.250163 3.666146 4.352799 19 C 10.202742 8.888177 8.893316 8.907440 9.258972 20 C 7.271306 5.300923 5.255665 4.925306 5.481072 21 C 8.272373 6.345644 6.502020 6.139213 6.773092 22 C 9.127284 7.416931 7.563716 7.334294 7.885245 23 C 9.096374 7.600773 7.594293 7.530704 7.930736 24 C 8.191665 6.751587 6.558770 6.582075 6.864900 25 C 7.234011 5.558537 5.305922 5.221459 5.556738 26 C 3.230185 2.504412 1.521249 2.531926 2.999756 27 C 3.569414 3.558444 2.528496 3.625199 3.677364 28 C 4.230509 4.694233 3.802967 4.775329 4.685266 29 C 4.586162 5.051935 4.343661 5.125014 5.128696 30 C 4.321015 4.372152 3.842949 4.418893 4.665581 31 C 3.655501 3.097695 2.557468 3.116086 3.629417 32 H 3.125898 4.441737 5.175483 6.581360 7.545533 33 H 1.081481 2.862222 3.513095 4.834739 5.836042 34 H 4.224084 2.612091 1.920583 2.522116 3.114204 35 H 4.919252 2.756656 2.168318 1.093922 2.157349 36 H 8.097493 5.711069 5.859839 4.948266 5.682685 37 H 8.542861 6.506337 6.797210 6.307388 7.053583 38 H 9.975700 8.282381 8.528586 8.268707 8.867372 39 H 8.417370 7.205582 6.898279 7.057206 7.205198 40 H 6.666965 5.065617 4.581950 4.589911 4.777628 41 H 3.818453 3.793132 2.718166 3.868247 3.826082 42 H 5.414347 6.097503 5.427261 6.178243 6.098907 43 H 5.003294 5.053275 4.690699 5.090465 5.379708 44 H 2.758371 1.091994 2.186484 2.829846 4.238537 45 H 3.312799 1.091704 2.178375 2.733825 4.167884 46 H 5.954808 4.192830 2.758002 2.160458 1.092079 47 H 6.793765 4.714338 3.506115 2.173488 1.093150 48 H 5.798513 4.234336 2.812095 2.169762 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227066 1.371079 0.000000 19 C 7.731677 6.613850 5.697842 0.000000 20 C 3.591267 2.536245 1.467994 4.229984 0.000000 21 C 4.719349 3.032380 2.501765 3.717441 1.401132 22 C 5.973010 4.409446 3.771990 2.451851 2.422369 23 C 6.318628 5.208991 4.268151 1.429710 2.800278 24 C 5.530922 4.941852 3.759073 2.453572 2.421996 25 C 4.147825 3.761067 2.481841 3.719792 1.400702 26 C 3.852793 6.226892 5.739573 10.265834 6.742913 27 C 4.873260 7.233862 6.554291 10.517380 7.367819 28 C 6.129249 8.526833 7.908882 11.856914 8.750536 29 C 6.570034 8.971567 8.541863 12.893545 9.534128 30 C 5.856062 8.187020 7.939925 12.698189 9.067039 31 C 4.508424 6.820111 6.580723 11.450609 7.731522 32 H 6.688300 7.830154 6.908265 8.609269 6.949169 33 H 5.700584 7.607699 7.159498 11.135389 7.986552 34 H 2.483563 4.219854 3.197846 7.076788 3.786456 35 H 2.118834 4.259072 4.327732 9.790427 5.694045 36 H 3.491324 1.080408 2.211998 6.608865 2.937758 37 H 4.827972 2.745130 2.728086 4.583871 2.160440 38 H 6.864528 5.076599 4.648541 2.669480 3.407053 39 H 6.172358 5.881492 4.629478 2.673096 3.406300 40 H 3.761148 4.026041 2.677766 4.596303 2.148632 41 H 4.897242 7.141808 6.285995 9.762250 6.913199 42 H 7.636820 10.040797 9.621031 13.913755 10.607267 43 H 6.494993 8.736961 8.632579 13.583248 9.834335 44 H 3.382163 5.117630 4.973252 9.809862 6.076362 45 H 2.537412 3.880340 3.478127 8.047470 4.408049 46 H 2.759000 4.803022 4.190968 8.565559 5.084125 47 H 2.698368 4.505273 4.412769 9.441845 5.596074 48 H 3.433132 5.713493 5.405728 10.231485 6.524688 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410876 1.401180 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012641 9.050687 9.005998 7.897677 6.689811 27 C 8.695199 9.599895 9.356526 8.136351 7.054881 28 C 10.079014 10.984753 10.719787 9.480397 8.422836 29 C 10.824668 11.830399 11.693648 10.510494 9.371420 30 C 10.292327 11.397825 11.423649 10.334671 9.106880 31 C 8.933808 10.062887 10.147761 9.108546 7.848775 32 H 7.726405 8.140386 7.832419 7.055457 6.582360 33 H 9.019379 9.958319 9.980304 9.054353 8.016689 34 H 5.113288 5.994079 5.829299 4.705827 3.525443 35 H 6.797108 8.064172 8.390531 7.529019 6.155305 36 H 2.933253 4.254308 5.276126 5.284528 4.287138 37 H 1.085477 2.134138 3.389801 3.870900 3.400428 38 H 2.148722 1.084827 2.155049 3.404413 3.871737 39 H 3.870548 3.404782 2.154417 1.084848 2.148792 40 H 3.393086 3.871265 3.396391 2.145412 1.084335 41 H 8.258608 9.048228 8.672508 7.399861 6.420331 42 H 11.903667 12.898396 12.733752 11.531190 10.414063 43 H 11.011609 12.169573 12.280081 11.238549 9.978163 44 H 7.040349 8.189045 8.494861 7.714694 6.486222 45 H 5.352302 6.446572 6.739435 6.015283 4.828165 46 H 6.441281 7.424552 7.300406 6.139712 4.911858 47 H 6.796894 7.949341 8.099209 7.128061 5.817962 48 H 7.831928 8.930458 8.926160 7.808705 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822838 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381249 2.725466 2.394184 1.384443 32 H 5.611200 5.560140 6.390745 7.185780 7.225802 33 H 3.025386 3.438768 3.827203 3.878847 3.505790 34 H 3.193724 3.607713 4.993596 5.873766 5.631547 35 H 2.748980 4.031470 4.988196 5.038081 4.081668 36 H 7.280629 8.309322 9.596958 10.010471 9.180844 37 H 8.314951 9.137489 10.506023 11.136418 10.479860 38 H 10.029730 10.623266 12.008901 12.824328 12.346082 39 H 8.121606 8.175601 9.467783 10.592204 10.558246 40 H 5.868357 6.119046 7.467154 8.466105 8.292994 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906592 3.402539 2.144764 1.084042 2.166084 43 H 3.408502 3.871015 3.383735 2.166647 1.084404 44 H 2.715345 3.948746 4.877103 4.928611 4.004474 45 H 3.453033 4.474026 5.692948 6.109516 5.407949 46 H 3.322178 3.670036 4.771175 5.480147 5.254087 47 H 4.008757 4.737805 5.665794 5.992553 5.434383 48 H 2.662378 3.192085 3.949814 4.272445 3.887342 31 32 33 34 35 31 C 0.000000 32 H 6.490734 0.000000 33 H 3.052334 4.158301 0.000000 34 H 4.430685 4.822258 4.808029 0.000000 35 H 2.807485 7.106741 4.793420 3.518965 0.000000 36 H 7.816824 8.631729 8.543865 5.258305 5.204853 37 H 9.100258 8.215396 9.227843 5.649255 6.812220 38 H 10.996847 8.904225 10.812776 7.019741 8.936661 39 H 9.407818 7.081028 9.301008 4.984462 8.066254 40 H 7.091702 6.215107 7.405555 2.731223 5.606476 41 H 3.368343 5.172750 3.972983 3.164632 4.516610 42 H 3.389503 7.965496 4.643272 6.927118 6.047180 43 H 2.133471 8.032191 4.069616 6.551262 4.550172 44 H 2.775171 5.156284 2.734524 3.611916 2.594824 45 H 4.087951 4.572732 3.812817 2.518239 3.038788 46 H 4.258837 7.272859 6.122160 2.676371 3.059559 47 H 4.440070 8.507085 6.783133 3.933816 2.523653 48 H 3.086940 7.800618 5.644966 3.769899 2.476789 36 37 38 39 40 36 H 0.000000 37 H 2.313597 0.000000 38 H 4.718781 2.461845 0.000000 39 H 6.299367 4.955673 4.297982 0.000000 40 H 4.754606 4.294944 4.956053 2.478376 0.000000 41 H 8.218156 8.812496 10.093404 7.335801 5.439343 42 H 11.075734 12.220359 13.896833 11.572253 9.489616 43 H 9.680642 11.114360 13.085652 11.515761 9.207422 44 H 6.009853 7.058812 9.000061 8.225936 6.039410 45 H 4.786938 5.462863 7.270769 6.585682 4.512019 46 H 5.816222 6.879716 8.452497 6.364821 4.026444 47 H 5.399171 6.986998 8.883081 7.543826 5.152057 48 H 6.713375 8.115234 9.923401 8.071519 5.684148 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953656 2.529259 0.000000 44 H 4.433266 5.925562 4.483946 0.000000 45 H 4.548275 7.165846 6.054856 1.776250 0.000000 46 H 3.505788 6.443017 6.090412 4.754894 4.373847 47 H 4.904113 6.914507 6.016783 4.936857 4.823155 48 H 3.546387 5.176245 4.590417 4.427817 4.729054 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773247 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340515 0.0735369 0.0657715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5101056828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4726902898 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000157 0.000033 0.000006 Rot= 1.000000 -0.000000 -0.000002 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000445 -0.000000933 -0.000000551 2 9 0.000000188 -0.000000722 -0.000000058 3 9 0.000000937 0.000000781 0.000000297 4 8 -0.000000528 0.000000110 -0.000000473 5 7 -0.000002799 0.000001714 0.000000456 6 7 0.000000085 0.000000645 0.000000659 7 7 -0.000001246 0.000000748 0.000000834 8 7 0.000000411 -0.000000591 0.000001468 9 7 0.000000213 -0.000000079 0.000000348 10 6 -0.000001017 -0.000000193 0.000000483 11 6 0.000000705 -0.000000744 0.000000019 12 6 0.000000429 -0.000001161 0.000000035 13 6 0.000001667 0.000000219 -0.000000863 14 6 0.000000127 0.000000057 -0.000000196 15 6 0.000001146 -0.000000146 -0.000000266 16 6 0.000000143 -0.000000506 -0.000000096 17 6 -0.000000088 -0.000001023 -0.000000533 18 6 0.000000166 0.000000169 -0.000001412 19 6 -0.000001228 0.000001009 0.000000015 20 6 0.000000108 -0.000000572 0.000000306 21 6 -0.000000205 -0.000000232 -0.000000686 22 6 -0.000000201 -0.000000440 -0.000000137 23 6 0.000000141 -0.000000236 -0.000000000 24 6 -0.000000130 0.000000258 0.000000134 25 6 -0.000000386 -0.000000136 0.000000097 26 6 0.000000068 0.000000826 0.000000260 27 6 0.000000732 0.000000653 -0.000000142 28 6 0.000000440 0.000000508 0.000000553 29 6 0.000000458 0.000000092 -0.000000006 30 6 0.000000298 0.000000002 -0.000000049 31 6 0.000000447 0.000000539 0.000000176 32 1 -0.000001067 0.000000837 0.000000794 33 1 -0.000000773 0.000000903 0.000000513 34 1 0.000001183 -0.000000925 0.000000201 35 1 -0.000000544 -0.000000393 -0.000000536 36 1 -0.000000375 -0.000000966 -0.000000786 37 1 -0.000000339 -0.000000589 -0.000000462 38 1 -0.000000498 -0.000000433 -0.000000273 39 1 0.000000110 0.000000454 0.000000407 40 1 0.000000197 0.000000301 0.000000209 41 1 0.000000348 0.000000595 0.000000215 42 1 0.000000515 0.000000565 0.000000036 43 1 0.000000155 -0.000000006 -0.000000262 44 1 -0.000000413 0.000000050 -0.000000190 45 1 -0.000000948 0.000000019 0.000000716 46 1 0.000000537 -0.000000131 -0.000000266 47 1 0.000000705 -0.000000516 -0.000000694 48 1 0.000000573 -0.000000383 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002799 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002583 RMS 0.000000399 Search for a local minimum. Step number 64 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -5.91D-09 DEPred=-6.16D-09 R= 9.60D-01 Trust test= 9.60D-01 RLast= 7.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 0 Eigenvalues --- 0.00008 0.00189 0.00277 0.00324 0.00340 Eigenvalues --- 0.00718 0.00900 0.01024 0.01407 0.01593 Eigenvalues --- 0.01730 0.01820 0.01926 0.02021 0.02069 Eigenvalues --- 0.02111 0.02137 0.02147 0.02160 0.02184 Eigenvalues --- 0.02199 0.02207 0.02216 0.02230 0.02237 Eigenvalues --- 0.02261 0.02268 0.02277 0.02305 0.02403 Eigenvalues --- 0.02519 0.02916 0.03177 0.04277 0.04582 Eigenvalues --- 0.04769 0.04946 0.05191 0.05345 0.05566 Eigenvalues --- 0.05645 0.05883 0.06066 0.06411 0.06997 Eigenvalues --- 0.07744 0.08075 0.08768 0.09877 0.11964 Eigenvalues --- 0.14620 0.14904 0.15214 0.15495 0.15663 Eigenvalues --- 0.15871 0.15950 0.15954 0.15982 0.16004 Eigenvalues --- 0.16018 0.16039 0.16220 0.16856 0.17797 Eigenvalues --- 0.18412 0.19637 0.20043 0.20777 0.21732 Eigenvalues --- 0.22048 0.22395 0.22748 0.23296 0.23470 Eigenvalues --- 0.23684 0.23814 0.23976 0.24427 0.24944 Eigenvalues --- 0.25008 0.25335 0.25739 0.25886 0.26421 Eigenvalues --- 0.26979 0.28513 0.29586 0.30373 0.31271 Eigenvalues --- 0.32593 0.33270 0.33799 0.34423 0.34482 Eigenvalues --- 0.34576 0.34847 0.34882 0.35163 0.35398 Eigenvalues --- 0.35429 0.35503 0.35528 0.35612 0.35673 Eigenvalues --- 0.35863 0.36002 0.36325 0.36794 0.37338 Eigenvalues --- 0.38822 0.39354 0.40649 0.42077 0.42992 Eigenvalues --- 0.43439 0.44523 0.45544 0.45841 0.46096 Eigenvalues --- 0.46545 0.47181 0.47559 0.47793 0.48121 Eigenvalues --- 0.49287 0.49821 0.51072 0.51488 0.52601 Eigenvalues --- 0.54131 0.54695 0.56775 0.57312 0.58402 Eigenvalues --- 0.60895 0.64449 1.28065 Eigenvalue 1 is 7.75D-05 Eigenvector: D19 D18 D65 D63 D75 1 -0.29986 -0.28786 0.26758 0.25845 0.25818 D76 D73 D74 D17 D67 1 0.25817 0.25765 0.25764 -0.25435 0.25261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.75487523D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16894 0.04579 0.78527 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 0.00000 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D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13379 0.00000 0.00001 0.00000 0.00001 3.13380 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.466244D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932642 6.655184 2 9 0 -2.048452 10.786331 2.831791 3 9 0 2.369577 9.510062 -0.033310 4 8 0 1.063257 8.401855 4.432464 5 7 0 1.116169 11.122819 5.115052 6 7 0 2.082076 10.826766 6.007275 7 7 0 2.796611 12.409242 4.554804 8 7 0 -0.504012 7.371632 6.474173 9 7 0 3.790343 4.335432 11.992567 10 6 0 3.063927 11.625392 5.630479 11 6 0 1.562606 12.059139 4.254267 12 6 0 -0.124539 10.393498 5.118207 13 6 0 -0.076256 9.167874 4.167951 14 6 0 -1.366549 8.305737 4.350765 15 6 0 -1.345558 7.084256 3.427061 16 6 0 -1.491312 7.859255 5.778577 17 6 0 -2.204461 7.262012 8.025253 18 6 0 -0.879874 7.033824 7.754588 19 6 0 3.001861 4.798024 11.275764 20 6 0 0.115774 6.469317 8.673839 21 6 0 -0.119579 6.404943 10.053561 22 6 0 0.820868 5.856406 10.908800 23 6 0 2.028332 5.364766 10.395359 24 6 0 2.278122 5.434480 9.019411 25 6 0 1.329006 5.981862 8.171425 26 6 0 0.036603 9.654007 2.730893 27 6 0 1.163757 9.344264 1.971464 28 6 0 1.277951 9.821956 0.674976 29 6 0 0.301308 10.612552 0.089010 30 6 0 -0.827807 10.929831 0.836443 31 6 0 -0.939404 10.449651 2.130142 32 1 0 4.007964 11.647133 6.157347 33 1 0 0.960236 12.445485 3.443410 34 1 0 0.944306 8.018620 5.319616 35 1 0 -2.230680 8.930545 4.106713 36 1 0 -2.751823 7.052544 8.932888 37 1 0 -1.038909 6.806097 10.468491 38 1 0 0.634289 5.812712 11.976567 39 1 0 3.215059 5.056943 8.623796 40 1 0 1.516995 6.032285 7.104701 41 1 0 1.949465 8.739790 2.406805 42 1 0 0.429791 10.968741 -0.926750 43 1 0 -1.624429 11.544387 0.431909 44 1 0 -0.941861 11.060913 4.837149 45 1 0 -0.279907 10.058407 6.145530 46 1 0 -0.449803 6.490512 3.621298 47 1 0 -2.227599 6.459943 3.592027 48 1 0 -1.333205 7.398126 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646101 4.234456 4.783068 0.000000 5 N 5.422780 3.916802 5.538741 2.805775 0.000000 6 N 5.875168 5.210240 6.189106 3.065651 1.347844 7 N 7.611290 5.392332 5.444116 4.367910 2.189211 8 N 2.554530 5.226128 7.428171 2.772411 4.306228 9 N 9.348537 12.634297 13.168792 9.007105 10.025968 10 C 7.164604 5.888386 6.085659 3.978581 2.076536 11 C 6.596584 4.084510 5.052951 3.695515 1.347943 12 C 4.077580 3.013877 5.791304 2.418210 1.439193 13 C 4.024882 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884654 2.433078 3.831968 15 C 3.720671 3.814941 5.626805 2.923917 5.021893 16 C 1.737434 4.190672 7.170053 2.938070 4.229666 17 C 1.715596 6.278313 9.534988 4.988522 5.865295 18 C 2.543125 6.299271 8.794432 4.084577 5.260344 19 C 8.189819 11.518080 12.267772 7.973489 9.028468 20 C 3.982412 7.579579 9.494219 4.756226 5.943134 21 C 4.703172 8.664357 10.843553 6.081405 6.940771 22 C 6.076482 9.888136 11.639479 6.962829 7.835166 23 C 6.764798 10.159779 11.227513 6.761020 7.865676 24 C 6.291202 9.254631 9.928267 5.596542 6.996524 25 C 4.975425 7.937370 8.991588 4.461706 5.984660 26 C 5.246050 2.374825 3.619987 2.348882 3.001181 27 C 6.417184 3.624639 2.345338 2.637188 3.612156 28 C 7.585799 4.080052 1.338132 4.022623 4.629546 29 C 7.818350 3.615856 2.346953 4.932884 5.117174 30 C 6.893056 2.343497 3.604925 4.785202 4.703487 31 C 5.569078 1.354863 4.063583 3.674889 3.686221 32 H 7.937954 6.962792 6.750971 4.709389 3.118294 33 H 6.803118 3.489853 4.763458 4.164107 2.137322 34 H 4.155324 4.775574 5.736690 0.973682 3.115676 35 H 2.840153 2.258888 6.215947 3.351961 4.126041 36 H 2.453374 7.187439 10.614181 6.052213 6.790020 37 H 4.428950 8.670677 11.367367 6.587804 7.206786 38 H 6.778183 10.749927 12.685376 7.987563 8.689640 39 H 7.116376 9.699369 9.771929 5.778058 7.315154 40 H 4.911495 7.319231 7.985802 3.600221 5.480229 41 H 6.564642 4.511350 2.593063 2.236708 3.702406 42 H 8.854142 4.505729 2.586262 5.975898 6.082617 43 H 7.323765 2.552230 4.506329 5.753574 5.442466 44 H 4.157468 2.306816 6.090332 3.354826 2.077631 45 H 3.481528 3.826028 6.745259 2.735480 2.035654 46 H 4.211264 4.651136 5.515682 2.569158 5.112910 47 H 3.483161 4.396327 6.601540 3.912427 5.936566 48 H 4.615686 3.492195 4.898576 3.310915 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340944 6.321044 0.000000 9 N 8.993293 11.022442 7.623167 0.000000 10 C 1.320533 1.357555 5.615734 9.702956 0.000000 11 C 2.204910 1.317445 5.583154 11.157945 2.082320 12 C 2.418122 3.593573 3.333814 9.964100 3.456342 13 C 3.285336 4.348504 2.954339 9.976357 4.247249 14 C 4.581772 5.849127 2.474951 10.037629 5.682155 15 C 5.693203 6.839945 3.174220 10.358639 6.702277 16 C 4.650541 6.370737 1.302456 8.884080 5.912353 17 C 5.929090 7.971745 2.304212 7.761580 7.247754 18 C 5.119830 7.256051 1.376536 6.859499 6.414663 19 C 8.059077 10.155987 6.478417 1.161681 8.859235 20 C 5.473963 7.709478 2.456998 5.391649 6.673736 21 C 6.385315 8.648243 3.727506 4.830125 7.546619 22 C 7.093665 9.338977 4.870024 3.507948 8.134690 23 C 7.006541 9.182973 5.080943 2.591387 7.935489 24 C 6.179656 8.297521 4.239229 3.512033 7.101389 25 C 5.359455 7.519643 2.858686 4.834257 6.427736 26 C 4.036583 4.305301 4.417425 11.320619 4.632347 27 C 4.396464 4.328273 5.191061 11.506948 4.711961 28 C 5.485405 4.904431 6.542947 12.825830 5.567683 29 C 6.184083 5.421988 7.205720 13.902168 6.274216 30 C 5.934269 5.399192 6.674550 13.757635 6.213869 31 C 4.929880 4.865880 5.341757 12.530827 5.446226 32 H 2.098706 2.148565 6.224002 9.357249 1.081327 33 H 3.232983 2.146807 6.088803 12.119016 3.143459 34 H 3.106941 4.826338 1.961943 8.135974 4.195024 35 H 5.080124 6.129908 3.319105 10.934097 6.133263 36 H 6.794891 8.868311 3.346603 7.716494 8.101838 37 H 6.768219 9.004341 4.069463 5.634596 7.966507 38 H 7.929015 10.162304 5.831150 3.484723 8.942216 39 H 6.435892 8.413567 4.879565 3.492871 7.219925 40 H 4.950830 6.986056 2.505173 5.651429 5.987418 41 H 4.163705 4.335486 4.943165 10.708596 4.467750 42 H 7.129579 6.142012 8.281596 14.906470 7.096979 43 H 6.733340 6.106704 7.428066 14.660751 7.000883 44 H 3.250879 3.984204 4.059846 10.900727 4.122420 45 H 2.487660 4.185904 2.716061 9.138229 3.728531 46 H 5.559353 6.814837 2.986336 9.628155 6.538356 47 H 6.593623 7.846260 3.479754 10.549798 7.670553 48 H 6.047741 6.848024 4.177154 11.314939 6.911487 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324565 1.551602 0.000000 14 C 4.762068 2.547607 1.562549 0.000000 15 C 5.821611 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511769 1.501186 2.480221 17 C 7.171022 4.752178 4.800036 3.910668 4.681098 18 C 6.593310 4.336870 4.250169 3.666146 4.352803 19 C 10.202777 8.888150 8.893334 8.907450 9.258998 20 C 7.271317 5.300893 5.255674 4.925311 5.481087 21 C 8.272333 6.345575 6.502005 6.139205 6.773108 22 C 9.127260 7.416871 7.563709 7.334292 7.885266 23 C 9.096402 7.600746 7.594309 7.530714 7.930760 24 C 8.191743 6.751594 6.558810 6.582097 6.864924 25 C 7.234085 5.558549 5.305963 5.221481 5.556757 26 C 3.230172 2.504412 1.521249 2.531927 2.999774 27 C 3.569428 3.558453 2.528498 3.625198 3.677372 28 C 4.230524 4.694244 3.802969 4.775324 4.685272 29 C 4.586159 5.051945 4.343663 5.125007 5.128706 30 C 4.320988 4.372155 3.842951 4.418888 4.665600 31 C 3.655464 3.097691 2.557468 3.116086 3.629442 32 H 3.125897 4.441733 5.175448 6.581341 7.545495 33 H 1.081482 2.862225 3.513120 4.834743 5.836072 34 H 4.224104 2.612095 1.920590 2.522134 3.114206 35 H 4.919237 2.756661 2.168321 1.093923 2.157348 36 H 8.097517 5.711076 5.859855 4.948265 5.682667 37 H 8.542770 6.506233 6.797169 6.307364 7.053591 38 H 9.975647 8.282302 8.528568 8.268699 8.867393 39 H 8.417490 7.205615 6.898338 7.057237 7.205226 40 H 6.667085 5.065666 4.582016 4.589943 4.777645 41 H 3.818488 3.793143 2.718168 3.868247 3.826081 42 H 5.414349 6.097515 5.427263 6.178235 6.098915 43 H 5.003258 5.053277 4.690700 5.090461 5.379729 44 H 2.758363 1.091994 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954834 4.192831 2.758013 2.160460 1.092078 47 H 6.793763 4.714334 3.506117 2.173487 1.093150 48 H 5.798515 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731675 6.613837 5.697837 0.000000 20 C 3.591267 2.536241 1.467994 4.229980 0.000000 21 C 4.719340 3.032381 2.501763 3.717439 1.401131 22 C 5.973003 4.409442 3.771988 2.451849 2.422368 23 C 6.318627 5.208981 4.268149 1.429709 2.800275 24 C 5.530929 4.941838 3.759072 2.453570 2.421994 25 C 4.147834 3.761055 2.481840 3.719789 1.400701 26 C 3.852796 6.226898 5.739582 10.265873 6.742932 27 C 4.873269 7.233881 6.554318 10.517458 7.367864 28 C 6.129254 8.526844 7.908906 11.857001 8.750580 29 C 6.570031 8.971564 8.541872 12.893610 9.534155 30 C 5.856054 8.187006 7.939919 12.698222 9.067045 31 C 4.508418 6.820099 6.580715 11.450627 7.731522 32 H 6.688312 7.830235 6.908311 8.609340 6.949219 33 H 5.700579 7.607693 7.159493 11.135424 7.986557 34 H 2.483602 4.219912 3.197897 7.076826 3.786505 35 H 2.118834 4.259067 4.327727 9.790429 5.694044 36 H 3.491324 1.080408 2.211997 6.608843 2.937749 37 H 4.827951 2.745138 2.728081 4.583870 2.160438 38 H 6.864518 5.076598 4.648539 2.669478 3.407051 39 H 6.172370 5.881477 4.629477 2.673093 3.406299 40 H 3.761162 4.026025 2.677764 4.596302 2.148631 41 H 4.897258 7.141840 6.286037 9.762351 6.913262 42 H 7.636815 10.040791 9.621041 13.913829 10.607296 43 H 6.494981 8.736936 8.632564 13.583268 9.834331 44 H 3.382129 5.117598 4.973201 9.809815 6.076309 45 H 2.537406 3.880347 3.478093 8.047418 4.408002 46 H 2.758995 4.803005 4.190971 8.565591 5.084142 47 H 2.698368 4.505257 4.412778 9.441876 5.596096 48 H 3.433132 5.713483 5.405732 10.231511 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012633 9.050691 9.006032 7.897738 6.689869 27 C 8.695220 9.599932 9.356597 8.136447 7.054968 28 C 10.079034 10.984792 10.719863 9.480500 8.422926 29 C 10.824667 11.830415 11.693704 10.510579 9.371494 30 C 10.292302 11.397813 11.423675 10.334730 9.106932 31 C 8.933776 10.062867 10.147775 9.108591 7.848817 32 H 7.726426 8.140418 7.832485 7.055552 6.582448 33 H 9.019327 9.958285 9.980331 9.054435 8.016766 34 H 5.113320 5.994112 5.829341 4.705882 3.525506 35 H 6.797089 8.064159 8.390533 7.529035 6.155322 36 H 2.933258 4.254303 5.276107 5.284502 4.287114 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258652 9.048290 8.672601 7.399976 6.420435 42 H 11.903667 12.898417 12.733814 11.531283 10.414141 43 H 11.011569 12.169546 12.280095 11.238597 9.978205 44 H 7.040253 8.188959 8.494812 7.714684 6.486216 45 H 5.352216 6.446492 6.739383 6.015264 4.828154 46 H 6.441303 7.424579 7.300436 6.139740 4.911878 47 H 6.796925 7.949375 8.099239 7.128084 5.817979 48 H 7.831941 8.930477 8.926184 7.808732 6.529250 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611135 5.560066 6.390667 7.185706 7.225733 33 H 3.025414 3.438840 3.827280 3.878896 3.505793 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031457 4.988178 5.038059 4.081649 36 H 7.280637 8.309342 9.596969 10.010466 9.180828 37 H 8.314911 9.137478 10.506007 11.136378 10.479795 38 H 10.029719 10.623290 12.008926 12.824327 12.346052 39 H 8.121693 8.175726 9.467919 10.592324 10.558336 40 H 5.868444 6.119159 7.467270 8.466207 8.293077 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877116 4.928623 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322215 3.670072 4.771212 5.480186 5.254128 47 H 4.008767 4.737809 5.665792 5.992551 5.434388 48 H 2.662394 3.192078 3.949808 4.272454 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052321 4.158300 0.000000 34 H 4.430691 4.822229 4.808070 0.000000 35 H 2.807474 7.106731 4.793404 3.518988 0.000000 36 H 7.816812 8.631836 8.543861 5.258365 5.204848 37 H 9.100191 8.215384 9.227733 5.649272 6.812182 38 H 10.996809 8.904239 10.812710 7.019768 8.936640 39 H 9.407891 7.081149 9.301139 4.984522 8.066282 40 H 7.091775 6.215217 7.405685 2.731305 5.606507 41 H 3.368342 5.172680 3.973071 3.164632 4.516601 42 H 3.389503 7.965423 4.643323 6.927123 6.047156 43 H 2.133472 8.032126 4.069596 6.551268 4.550153 44 H 2.775165 5.156291 2.734506 3.611918 2.594814 45 H 4.087952 4.572748 3.812814 2.518247 3.038810 46 H 4.258878 7.272824 6.122219 2.676367 3.059560 47 H 4.440082 8.507059 6.783148 3.933830 2.523645 48 H 3.086978 7.800560 5.645003 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718784 2.461848 0.000000 39 H 6.299336 4.955672 4.297980 0.000000 40 H 4.754577 4.294941 4.956053 2.478379 0.000000 41 H 8.218191 8.812510 10.093454 7.335944 5.439471 42 H 11.075726 12.220320 13.896836 11.572381 9.489722 43 H 9.680615 11.114280 13.085604 11.515841 9.207496 44 H 6.009830 7.058675 8.999953 8.225955 6.039443 45 H 4.786956 5.462747 7.270672 6.585684 4.512043 46 H 5.816198 6.879731 8.452526 6.364851 4.026458 47 H 5.399146 6.987028 8.883120 7.543847 5.152063 48 H 6.713361 8.115237 9.923418 8.071552 5.684169 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483948 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505814 6.443055 6.090452 4.754890 4.373842 47 H 4.904113 6.914502 6.016788 4.936839 4.823156 48 H 3.546363 5.176251 4.590453 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5089861750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4715707845 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000065 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000000843 -0.000000653 2 9 -0.000000092 -0.000000329 -0.000000256 3 9 0.000000737 0.000000856 0.000000449 4 8 0.000000239 0.000000213 0.000000130 5 7 -0.000000576 0.000000314 0.000000180 6 7 -0.000000592 0.000000291 0.000000721 7 7 -0.000000883 0.000000483 0.000000740 8 7 0.000000090 -0.000000381 -0.000000111 9 7 -0.000000055 0.000000238 0.000000458 10 6 -0.000000633 0.000000736 0.000000586 11 6 -0.000000398 0.000000484 0.000000372 12 6 -0.000000431 -0.000000146 0.000000068 13 6 0.000000014 -0.000000080 0.000000042 14 6 0.000000291 -0.000000306 -0.000000357 15 6 0.000000709 -0.000000162 -0.000000394 16 6 0.000000075 -0.000000340 -0.000000422 17 6 -0.000000040 -0.000000756 -0.000000500 18 6 -0.000000025 -0.000000508 -0.000000182 19 6 -0.000000184 0.000000127 0.000000199 20 6 -0.000000134 -0.000000258 -0.000000231 21 6 -0.000000423 -0.000000363 -0.000000468 22 6 -0.000000553 -0.000000210 -0.000000068 23 6 -0.000000140 0.000000023 0.000000070 24 6 0.000000076 0.000000218 -0.000000070 25 6 -0.000000102 0.000000105 0.000000018 26 6 0.000000242 0.000000087 0.000000064 27 6 0.000000495 0.000000439 0.000000133 28 6 0.000000512 0.000000576 0.000000247 29 6 0.000000487 0.000000376 0.000000178 30 6 0.000000322 0.000000071 -0.000000059 31 6 0.000000128 0.000000008 -0.000000170 32 1 -0.000000852 0.000000763 0.000000900 33 1 -0.000000490 0.000000228 0.000000442 34 1 0.000000101 0.000000209 0.000000077 35 1 0.000000141 -0.000000477 -0.000000421 36 1 -0.000000249 -0.000000931 -0.000000709 37 1 -0.000000460 -0.000000706 -0.000000369 38 1 -0.000000547 -0.000000419 -0.000000051 39 1 0.000000290 0.000000390 0.000000251 40 1 0.000000287 0.000000138 0.000000064 41 1 0.000000494 0.000000573 0.000000315 42 1 0.000000572 0.000000463 0.000000223 43 1 0.000000228 -0.000000103 -0.000000115 44 1 -0.000000457 -0.000000220 -0.000000024 45 1 -0.000000445 -0.000000193 -0.000000001 46 1 0.000000794 -0.000000059 -0.000000295 47 1 0.000000760 -0.000000465 -0.000000592 48 1 0.000000802 -0.000000154 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000931 RMS 0.000000413 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 0.000000054 Search for a local minimum. Step number 65 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 25 26 27 28 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 59 60 61 62 63 64 65 DE= -1.98D-10 DEPred=-2.47D-10 R= 8.02D-01 Trust test= 8.02D-01 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 0 Eigenvalues --- 0.00020 0.00035 0.00127 0.00293 0.00336 Eigenvalues --- 0.00576 0.00834 0.00972 0.01114 0.01520 Eigenvalues --- 0.01757 0.01765 0.01894 0.01934 0.01983 Eigenvalues --- 0.02051 0.02091 0.02135 0.02144 0.02158 Eigenvalues --- 0.02181 0.02199 0.02209 0.02222 0.02230 Eigenvalues --- 0.02238 0.02253 0.02272 0.02291 0.02323 Eigenvalues --- 0.02385 0.02542 0.02848 0.03696 0.04316 Eigenvalues --- 0.04631 0.04744 0.05029 0.05117 0.05233 Eigenvalues --- 0.05421 0.05587 0.05724 0.06303 0.06912 Eigenvalues --- 0.07649 0.08192 0.08618 0.09845 0.11164 Eigenvalues --- 0.12147 0.14524 0.14818 0.15410 0.15551 Eigenvalues --- 0.15771 0.15873 0.15962 0.15963 0.15999 Eigenvalues --- 0.16007 0.16018 0.16074 0.16552 0.17537 Eigenvalues --- 0.18063 0.18444 0.19489 0.20592 0.21350 Eigenvalues --- 0.21981 0.22346 0.22584 0.22884 0.23128 Eigenvalues --- 0.23531 0.23704 0.23829 0.23959 0.24373 Eigenvalues --- 0.24933 0.24980 0.25327 0.25795 0.25894 Eigenvalues --- 0.26650 0.28050 0.29190 0.29728 0.30975 Eigenvalues --- 0.31872 0.31977 0.33214 0.34193 0.34448 Eigenvalues --- 0.34547 0.34750 0.34875 0.35053 0.35323 Eigenvalues --- 0.35402 0.35476 0.35519 0.35564 0.35616 Eigenvalues --- 0.35807 0.35850 0.36210 0.37220 0.37632 Eigenvalues --- 0.39270 0.39425 0.40790 0.42528 0.42926 Eigenvalues --- 0.43220 0.43998 0.45532 0.45667 0.46022 Eigenvalues --- 0.46564 0.47202 0.47299 0.47781 0.47925 Eigenvalues --- 0.48593 0.50109 0.50889 0.51861 0.53177 Eigenvalues --- 0.53451 0.54057 0.56325 0.57119 0.58178 Eigenvalues --- 0.62985 0.64807 1.24547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.02295873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04547980D-04 Quartic linear search produced a step of -0.10895. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64241 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 -0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 -0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00001 -0.00001 1.91235 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00001 0.00001 1.92672 A19 1.91590 0.00000 -0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 -0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 -0.00000 -0.00001 -0.00001 1.88710 A30 1.91513 -0.00000 0.00000 0.00001 0.00001 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 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-0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 -0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 -0.00000 -0.00000 -0.00001 3.13963 A85 3.14457 -0.00000 -0.00000 -0.00001 -0.00001 3.14456 D1 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13026 D3 0.00785 -0.00000 -0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 -0.00000 0.00000 0.00000 -3.10852 D5 1.17169 0.00000 0.00000 -0.00000 -0.00000 1.17169 D6 -0.94570 -0.00000 0.00000 -0.00000 -0.00000 -0.94570 D7 -3.04306 -0.00000 0.00000 -0.00000 -0.00000 -3.04306 D8 0.00975 -0.00000 -0.00000 0.00001 0.00001 0.00976 D9 3.06965 0.00000 0.00000 0.00000 0.00001 3.06966 D10 -0.01215 0.00000 0.00000 -0.00001 -0.00001 -0.01216 D11 3.13150 -0.00000 -0.00000 0.00000 0.00000 3.13150 D12 -3.06207 0.00000 -0.00000 -0.00000 -0.00000 -3.06207 D13 0.08158 -0.00000 -0.00001 0.00001 0.00001 0.08159 D14 -1.59785 -0.00000 -0.00001 -0.00003 -0.00003 -1.59788 D15 2.54298 -0.00000 -0.00001 -0.00003 -0.00004 2.54294 D16 0.49280 -0.00000 -0.00001 -0.00003 -0.00004 0.49276 D17 1.44375 -0.00000 0.00000 -0.00004 -0.00004 1.44371 D18 -0.69860 -0.00000 -0.00000 -0.00004 -0.00005 -0.69865 D19 -2.74878 -0.00000 -0.00000 -0.00004 -0.00004 -2.74883 D20 -0.00461 -0.00000 0.00000 -0.00001 -0.00001 -0.00462 D21 3.12965 -0.00000 0.00000 -0.00001 -0.00001 3.12964 D22 -0.00233 0.00000 0.00000 0.00000 0.00001 -0.00233 D23 -3.13646 0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 -0.00000 -0.00000 0.00000 0.00000 0.00854 D25 -3.13522 0.00000 0.00000 -0.00001 -0.00001 -3.13523 D26 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13765 0.00000 -0.00000 0.00000 0.00000 -3.13765 D28 0.01338 -0.00000 -0.00000 0.00000 0.00000 0.01338 D29 -3.14087 -0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 0.00000 -0.00000 0.00001 0.00001 0.88568 D31 3.00945 0.00000 -0.00000 0.00001 0.00001 3.00946 D32 -1.15990 -0.00000 -0.00000 0.00001 0.00001 -1.15989 D33 3.01983 -0.00000 -0.00000 0.00001 0.00001 3.01984 D34 -1.13957 0.00000 -0.00000 0.00001 0.00001 -1.13956 D35 0.97427 -0.00000 -0.00000 0.00001 0.00001 0.97428 D36 -1.16880 -0.00000 -0.00000 0.00001 0.00001 -1.16878 D37 0.95499 0.00000 -0.00000 0.00001 0.00001 0.95500 D38 3.06883 -0.00000 -0.00000 0.00002 0.00002 3.06884 D39 -1.01890 -0.00000 -0.00000 0.00000 -0.00000 -1.01890 D40 1.10532 -0.00000 -0.00000 0.00001 0.00000 1.10532 D41 -3.11269 -0.00000 -0.00000 0.00000 -0.00000 -3.11269 D42 -3.13866 -0.00000 -0.00000 0.00000 0.00000 -3.13866 D43 -1.01444 -0.00000 -0.00000 0.00001 0.00001 -1.01443 D44 1.05074 -0.00000 -0.00000 0.00000 0.00000 1.05074 D45 1.04333 -0.00000 -0.00000 -0.00000 -0.00000 1.04332 D46 -3.11564 -0.00000 -0.00000 0.00001 0.00000 -3.11564 D47 -1.05047 -0.00000 -0.00000 0.00000 -0.00000 -1.05047 D48 -0.03800 -0.00000 -0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D50 2.03994 -0.00000 -0.00000 0.00000 0.00000 2.03994 D51 -1.06657 -0.00000 -0.00000 0.00000 -0.00000 -1.06657 D52 -2.13566 0.00000 -0.00000 0.00001 0.00001 -2.13565 D53 1.04102 0.00000 0.00000 0.00000 0.00000 1.04103 D54 0.99649 0.00000 -0.00000 -0.00001 -0.00001 0.99648 D55 3.09550 0.00000 -0.00000 -0.00001 -0.00001 3.09549 D56 -1.08990 0.00000 -0.00000 -0.00001 -0.00001 -1.08990 D57 -1.13173 -0.00000 -0.00000 -0.00001 -0.00001 -1.13174 D58 0.96728 -0.00000 -0.00000 -0.00001 -0.00001 0.96727 D59 3.06507 -0.00000 -0.00000 -0.00001 -0.00001 3.06506 D60 3.07719 -0.00000 -0.00000 -0.00001 -0.00002 3.07718 D61 -1.10699 -0.00000 -0.00000 -0.00001 -0.00001 -1.10700 D62 0.99080 -0.00000 -0.00000 -0.00001 -0.00001 0.99079 D63 2.36185 0.00000 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-0.00000 -3.13190 D82 0.00364 0.00000 -0.00000 -0.00000 -0.00000 0.00364 D83 0.00929 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D84 -3.13836 -0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 0.00000 -0.00000 0.00000 0.00000 0.00648 D86 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 -0.00000 -0.00000 -0.00000 -3.11311 D88 0.01812 -0.00000 -0.00000 -0.00000 -0.00000 0.01811 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D91 0.00996 -0.00000 -0.00000 -0.00000 -0.00000 0.00996 D92 -3.12843 -0.00000 -0.00000 -0.00000 -0.00000 -3.12844 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 0.00000 0.00000 -0.00000 0.00000 3.13746 D97 -0.00013 0.00000 -0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 -0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 -0.00000 -0.00001 -0.00001 -0.02520 D106 3.10742 0.00000 -0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00001 -0.00001 -3.13270 D108 -0.00008 0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D116 3.13833 0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00001 0.00001 3.13381 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 0.00000 -0.00000 0.00001 0.00001 -0.00785 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000029 0.000004 NO Predicted change in Energy=-9.043851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989605 7.932638 6.655191 2 9 0 -2.048451 10.786341 2.831791 3 9 0 2.369565 9.510034 -0.033314 4 8 0 1.063250 8.401839 4.432461 5 7 0 1.116182 11.122814 5.115051 6 7 0 2.082086 10.826782 6.007284 7 7 0 2.796626 12.409225 4.554780 8 7 0 -0.504017 7.371637 6.474176 9 7 0 3.790349 4.335454 11.992570 10 6 0 3.063935 11.625406 5.630478 11 6 0 1.562626 12.059108 4.254242 12 6 0 -0.124529 10.393493 5.118216 13 6 0 -0.076260 9.167869 4.167953 14 6 0 -1.366558 8.305738 4.350771 15 6 0 -1.345576 7.084261 3.427060 16 6 0 -1.491321 7.859258 5.778583 17 6 0 -2.204464 7.262008 8.025256 18 6 0 -0.879878 7.033826 7.754592 19 6 0 3.001865 4.798036 11.275761 20 6 0 0.115773 6.469321 8.673839 21 6 0 -0.119599 6.404902 10.053554 22 6 0 0.820849 5.856368 10.908792 23 6 0 2.028335 5.364775 10.395356 24 6 0 2.278142 5.434533 9.019414 25 6 0 1.329023 5.981910 8.171430 26 6 0 0.036600 9.654006 2.730894 27 6 0 1.163749 9.344251 1.971464 28 6 0 1.277946 9.821943 0.674976 29 6 0 0.301313 10.612554 0.089013 30 6 0 -0.827798 10.929845 0.836448 31 6 0 -0.939401 10.449661 2.130145 32 1 0 4.007967 11.647164 6.157353 33 1 0 0.960259 12.445434 3.443374 34 1 0 0.944300 8.018603 5.319613 35 1 0 -2.230683 8.930557 4.106722 36 1 0 -2.751826 7.052534 8.932889 37 1 0 -1.038947 6.806016 10.468481 38 1 0 0.634255 5.812638 11.976556 39 1 0 3.215095 5.057032 8.623803 40 1 0 1.517026 6.032363 7.104710 41 1 0 1.949451 8.739767 2.406802 42 1 0 0.429801 10.968742 -0.926746 43 1 0 -1.624415 11.544409 0.431915 44 1 0 -0.941851 11.060916 4.837177 45 1 0 -0.279882 10.058394 6.145540 46 1 0 -0.449818 6.490519 3.621285 47 1 0 -2.227614 6.459947 3.592032 48 1 0 -1.333233 7.398138 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862898 0.000000 3 F 8.714642 5.418178 0.000000 4 O 4.646107 4.234463 4.783064 0.000000 5 N 5.422798 3.916809 5.538745 2.805786 0.000000 6 N 5.875194 5.210252 6.189128 3.065688 1.347845 7 N 7.611309 5.392329 5.444107 4.367917 2.189212 8 N 2.554532 5.226131 7.428166 2.772407 4.306227 9 N 9.348536 12.634295 13.168782 9.007098 10.025951 10 C 7.164629 5.888393 6.085679 3.978614 2.076537 11 C 6.596599 4.084505 5.052926 3.695504 1.347943 12 C 4.077592 3.013892 5.791310 2.418215 1.439195 13 C 4.024888 2.879986 4.873376 1.398302 2.478048 14 C 2.843208 2.987586 5.884654 2.433079 3.831976 15 C 3.720672 3.814941 5.626797 2.923915 5.021899 16 C 1.737435 4.190679 7.170053 2.938073 4.229675 17 C 1.715596 6.278324 9.534984 4.988522 5.865306 18 C 2.543127 6.299278 8.794429 4.084576 5.260348 19 C 8.189817 11.518078 12.267759 7.973480 9.028453 20 C 3.982412 7.579581 9.494211 4.756220 5.943130 21 C 4.703168 8.664372 10.843556 6.081412 6.940797 22 C 6.076478 9.888149 11.639480 6.962834 7.835185 23 C 6.764797 10.159778 11.227501 6.761011 7.865664 24 C 6.291203 9.254617 9.928240 5.596518 6.996481 25 C 4.975426 7.937357 8.991564 4.461679 5.984618 26 C 5.246058 2.374826 3.619987 2.348885 3.001183 27 C 6.417187 3.624640 2.345339 2.637185 3.612159 28 C 7.585804 4.080052 1.338132 4.022621 4.629546 29 C 7.818361 3.615856 2.346952 4.932884 5.117170 30 C 6.893071 2.343497 3.604925 4.785205 4.703482 31 C 5.569091 1.354862 4.063584 3.674893 3.686220 32 H 7.937982 6.962800 6.751004 4.709432 3.118294 33 H 6.803125 3.489836 4.763411 4.164079 2.137320 34 H 4.155329 4.775583 5.736687 0.973683 3.115688 35 H 2.840157 2.258892 6.215946 3.351961 4.126042 36 H 2.453371 7.187451 10.614177 6.052213 6.790033 37 H 4.428942 8.670705 11.367383 6.587824 7.206840 38 H 6.778177 10.749947 12.685386 7.987576 8.689676 39 H 7.116379 9.699346 9.771890 5.778021 7.315087 40 H 4.911500 7.319206 7.985763 3.600173 5.480156 41 H 6.564643 4.511352 2.593063 2.236704 3.702413 42 H 8.854153 4.505730 2.586259 5.975897 6.082612 43 H 7.323783 2.552230 4.506329 5.753577 5.442460 44 H 4.157474 2.306844 6.090353 3.354834 2.077629 45 H 3.481548 3.826053 6.745259 2.735474 2.035655 46 H 4.211271 4.651131 5.515659 2.569149 5.112910 47 H 3.483158 4.396334 6.601532 3.912423 5.936572 48 H 4.615683 3.492185 4.898574 3.310919 5.229921 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340961 6.321045 0.000000 9 N 8.993284 11.022431 7.623166 0.000000 10 C 1.320534 1.357554 5.615751 9.702953 0.000000 11 C 2.204908 1.317445 5.583144 11.157925 2.082318 12 C 2.418126 3.593575 3.333804 9.964078 3.456345 13 C 3.285360 4.348505 2.954334 9.976349 4.247269 14 C 4.581795 5.849131 2.474949 10.037627 5.682175 15 C 5.693231 6.839944 3.174227 10.358650 6.702300 16 C 4.650564 6.370745 1.302456 8.884080 5.912374 17 C 5.929110 7.971760 2.304211 7.761578 7.247775 18 C 5.119847 7.256059 1.376537 6.859496 6.414681 19 C 8.059071 10.155979 6.478414 1.161682 8.859236 20 C 5.473972 7.709480 2.456997 5.391649 6.673749 21 C 6.385354 8.648282 3.727506 4.830123 7.546665 22 C 7.093696 9.339010 4.870025 3.507945 8.134730 23 C 7.006539 9.182967 5.080941 2.591387 7.935492 24 C 6.179621 8.297476 4.239224 3.512037 7.101356 25 C 5.359423 7.519601 2.858679 4.834259 6.427706 26 C 4.036601 4.305292 4.417423 11.320612 4.632360 27 C 4.396486 4.328265 5.191056 11.506939 4.711981 28 C 5.485422 4.904416 6.542943 12.825821 5.567696 29 C 6.184091 5.421964 7.205719 13.902159 6.274216 30 C 5.934273 5.399168 6.674552 13.757628 6.213865 31 C 4.929889 4.865865 5.341759 12.530821 5.446228 32 H 2.098706 2.148563 6.224027 9.357255 1.081327 33 H 3.232981 2.146807 6.088782 12.118991 3.143457 34 H 3.106979 4.826349 1.961938 8.135966 4.195058 35 H 5.080136 6.129904 3.319103 10.934093 6.133272 36 H 6.794911 8.868331 3.346602 7.716491 8.101861 37 H 6.768286 9.004412 4.069466 5.634591 7.966583 38 H 7.929064 10.162360 5.831152 3.484718 8.942277 39 H 6.435830 8.413490 4.879559 3.492876 7.219860 40 H 4.950767 6.985978 2.505164 5.651431 5.987355 41 H 4.163736 4.335486 4.943159 10.708587 4.467782 42 H 7.129584 6.141985 8.281596 14.906459 7.096975 43 H 6.733341 6.106679 7.428070 14.660745 7.000875 44 H 3.250871 3.984206 4.059832 10.900697 4.122413 45 H 2.487655 4.185908 2.716045 9.138194 3.728529 46 H 5.559381 6.814829 2.986351 9.628174 6.538378 47 H 6.593649 7.846259 3.479759 10.549805 7.670575 48 H 6.047769 6.848021 4.177161 11.314953 6.911510 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324553 1.551606 0.000000 14 C 4.762061 2.547613 1.562550 0.000000 15 C 5.821595 3.911774 2.549805 1.531564 0.000000 16 C 5.411927 2.954074 2.511770 1.501185 2.480226 17 C 7.171031 4.752180 4.800036 3.910665 4.681099 18 C 6.593310 4.336864 4.250167 3.666145 4.352809 19 C 10.202759 8.888129 8.893325 8.907446 9.259005 20 C 7.271309 5.300880 5.255668 4.925307 5.481093 21 C 8.272360 6.345584 6.502012 6.139204 6.773106 22 C 9.127281 7.416874 7.563713 7.334291 7.885267 23 C 9.096387 7.600726 7.594300 7.530709 7.930767 24 C 8.191692 6.751552 6.558786 6.582089 6.864937 25 C 7.234035 5.558506 5.305938 5.221472 5.556770 26 C 3.230149 2.504418 1.521251 2.531931 2.999774 27 C 3.569402 3.558457 2.528497 3.625198 3.677366 28 C 4.230496 4.694250 3.802970 4.775327 4.685268 29 C 4.586127 5.051951 4.343665 5.125014 5.128708 30 C 4.320958 4.372162 3.842954 4.418898 4.665606 31 C 3.655440 3.097699 2.557472 3.116095 3.629447 32 H 3.125895 4.441736 5.175474 6.581367 7.545529 33 H 1.081481 2.862223 3.513092 4.834721 5.836035 34 H 4.224100 2.612098 1.920592 2.522136 3.114206 35 H 4.919226 2.756662 2.168318 1.093924 2.157351 36 H 8.097532 5.711079 5.859855 4.948262 5.682666 37 H 8.542829 6.506266 6.797188 6.307367 7.053584 38 H 9.975690 8.282319 8.528580 8.268700 8.867391 39 H 8.417410 7.205557 6.898304 7.057227 7.205242 40 H 6.667001 5.065601 4.581976 4.589932 4.777666 41 H 3.818467 3.793148 2.718167 3.868244 3.826072 42 H 5.414317 6.097521 5.427265 6.178243 6.098917 43 H 5.003232 5.053284 4.690704 5.090472 5.379736 44 H 2.758370 1.091994 2.186489 2.829836 4.238538 45 H 3.312809 1.091705 2.178381 2.733837 4.167889 46 H 5.954809 4.192830 2.758006 2.160459 1.092078 47 H 6.793751 4.714339 3.506117 2.173487 1.093150 48 H 5.798496 4.234344 2.812094 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431629 0.000000 18 C 2.227064 1.371078 0.000000 19 C 7.731673 6.613834 5.697834 0.000000 20 C 3.591265 2.536240 1.467992 4.229979 0.000000 21 C 4.719338 3.032373 2.501759 3.717438 1.401129 22 C 5.973002 4.409437 3.771984 2.451848 2.422367 23 C 6.318625 5.208979 4.268146 1.429708 2.800275 24 C 5.530925 4.941840 3.759070 2.453570 2.421993 25 C 4.147830 3.761057 2.481839 3.719789 1.400700 26 C 3.852800 6.226900 5.739583 10.265865 6.742928 27 C 4.873270 7.233878 6.554315 10.517447 7.367856 28 C 6.129256 8.526844 7.908904 11.856989 8.750573 29 C 6.570036 8.971567 8.541873 12.893600 9.534151 30 C 5.856062 8.187014 7.939924 12.698215 9.067044 31 C 4.508426 6.820106 6.580720 11.450621 7.731522 32 H 6.688339 7.830259 6.908335 8.609350 6.949240 33 H 5.700566 7.607695 7.159483 11.135400 7.986541 34 H 2.483605 4.219912 3.197895 7.076816 3.786497 35 H 2.118833 4.259067 4.327726 9.790424 5.694040 36 H 3.491321 1.080408 2.211995 6.608840 2.937749 37 H 4.827951 2.745125 2.728076 4.583868 2.160436 38 H 6.864517 5.076591 4.648535 2.669477 3.407051 39 H 6.172366 5.881480 4.629476 2.673093 3.406298 40 H 3.761158 4.026031 2.677764 4.596300 2.148629 41 H 4.897256 7.141835 6.286032 9.762339 6.913252 42 H 7.636821 10.040796 9.621042 13.913817 10.607292 43 H 6.494991 8.736947 8.632571 13.583262 9.834332 44 H 3.382126 5.117591 4.973188 9.809787 6.076289 45 H 2.537409 3.880351 3.478082 8.047384 4.407980 46 H 2.759005 4.803014 4.190986 8.565607 5.084156 47 H 2.698370 4.505254 4.412781 9.441880 5.596098 48 H 3.433134 5.713481 5.405737 10.231522 6.524707 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785718 2.423097 1.400174 0.000000 25 C 2.412430 2.786962 2.411585 1.385470 0.000000 26 C 8.012641 9.050697 9.006025 7.897717 6.689848 27 C 8.695225 9.599935 9.356586 8.136422 7.054944 28 C 10.079039 10.984795 10.719852 9.480475 8.422902 29 C 10.824674 11.830420 11.693695 10.510557 9.371473 30 C 10.292312 11.397821 11.423670 10.334711 9.106915 31 C 8.933787 10.062876 10.147770 9.108574 7.848800 32 H 7.726480 8.140468 7.832498 7.055528 6.582427 33 H 9.019345 9.958298 9.980309 9.054378 8.016710 34 H 5.113326 5.994116 5.829332 4.705856 3.525477 35 H 6.797089 8.064158 8.390528 7.529026 6.155312 36 H 2.933247 4.254294 5.276105 5.284505 4.287118 37 H 1.085476 2.134139 3.389800 3.870897 3.400423 38 H 2.148722 1.084826 2.155048 3.404411 3.871736 39 H 3.870546 3.404780 2.154415 1.084848 2.148793 40 H 3.393082 3.871263 3.396390 2.145411 1.084334 41 H 8.258655 9.048292 8.672589 7.399949 6.420408 42 H 11.903675 12.898421 12.733804 11.531259 10.414120 43 H 11.011582 12.169556 12.280090 11.238580 9.978190 44 H 7.040252 8.188953 8.494785 7.714638 6.486170 45 H 5.352221 6.446488 6.739352 6.015208 4.828097 46 H 6.441309 7.424588 7.300451 6.139762 4.911902 47 H 6.796913 7.949366 8.099243 7.128099 5.817996 48 H 7.831941 8.930480 8.926193 7.808746 6.529263 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442105 2.787226 2.384885 1.390764 0.000000 31 C 1.395186 2.381249 2.725467 2.394185 1.384444 32 H 5.611155 5.560096 6.390689 7.185712 7.225732 33 H 3.025367 3.438789 3.827226 3.878840 3.505742 34 H 3.193732 3.607715 4.993597 5.873771 5.631556 35 H 2.748973 4.031456 4.988179 5.038065 4.081658 36 H 7.280639 8.309340 9.596969 10.010471 9.180837 37 H 8.314932 9.137495 10.506025 11.136399 10.479819 38 H 10.029733 10.623301 12.008937 12.824340 12.346068 39 H 8.121661 8.175689 9.467882 10.592289 10.558306 40 H 5.868409 6.119120 7.467232 8.466174 8.293048 41 H 2.144730 1.082704 2.149708 3.405265 3.869828 42 H 3.906594 3.402539 2.144763 1.084042 2.166085 43 H 3.408504 3.871015 3.383735 2.166648 1.084405 44 H 2.715362 3.948772 4.877137 4.928645 4.004500 45 H 3.453042 4.474035 5.692961 6.109533 5.407966 46 H 3.322205 3.670054 4.771194 5.480174 5.254122 47 H 4.008770 4.737805 5.665791 5.992558 5.434401 48 H 2.662394 3.192078 3.949808 4.272457 3.887375 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052275 4.158298 0.000000 34 H 4.430697 4.822273 4.808051 0.000000 35 H 2.807480 7.106743 4.793381 3.518988 0.000000 36 H 7.816820 8.631861 8.543870 5.258364 5.204848 37 H 9.100215 8.215466 9.227783 5.649290 6.812187 38 H 10.996826 8.904310 10.812744 7.019779 8.936642 39 H 9.407863 7.081092 9.301055 4.984485 8.066270 40 H 7.091745 6.215164 7.405596 2.731252 5.606495 41 H 3.368344 5.172725 3.973028 3.164629 4.516597 42 H 3.389505 7.965425 4.643270 6.927123 6.047163 43 H 2.133472 8.032119 4.069554 6.551274 4.550164 44 H 2.775187 5.156282 2.734519 3.611921 2.594818 45 H 4.087964 4.572743 3.812822 2.518238 3.038818 46 H 4.258872 7.272860 6.122171 2.676364 3.059561 47 H 4.440093 8.507090 6.783118 3.933826 2.523654 48 H 3.086979 7.800595 5.644960 3.769893 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313606 0.000000 38 H 4.718771 2.461847 0.000000 39 H 6.299342 4.955669 4.297979 0.000000 40 H 4.754586 4.294938 4.956051 2.478377 0.000000 41 H 8.218186 8.812525 10.093464 7.335905 5.439428 42 H 11.075732 12.220340 13.896849 11.572345 9.489688 43 H 9.680628 11.114306 13.085622 11.515813 9.207470 44 H 6.009824 7.058696 8.999958 8.225896 6.039381 45 H 4.786963 5.462780 7.270683 6.585611 4.511963 46 H 5.816205 6.879732 8.452532 6.364878 4.026492 47 H 5.399140 6.987006 8.883105 7.543870 5.152094 48 H 6.713357 8.115232 9.923419 8.071571 5.684190 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953656 2.529260 0.000000 44 H 4.433292 5.925600 4.483971 0.000000 45 H 4.548282 7.165865 6.054876 1.776250 0.000000 46 H 3.505792 6.443043 6.090448 4.754894 4.373840 47 H 4.904103 6.914510 6.016805 4.936850 4.823161 48 H 3.546363 5.176254 4.590456 4.427832 4.729065 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340536 0.0735365 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084691071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710537035 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000027 -0.000010 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 -0.000000885 -0.000001208 2 9 0.000000384 -0.000000062 0.000000320 3 9 0.000000969 0.000000834 0.000000472 4 8 -0.000000757 0.000001269 0.000000777 5 7 0.000000524 -0.000001583 -0.000000215 6 7 -0.000001280 0.000001479 0.000001375 7 7 -0.000000754 0.000001131 0.000000356 8 7 -0.000001482 0.000000041 0.000000297 9 7 -0.000001433 0.000000737 -0.000000967 10 6 -0.000000806 -0.000001306 0.000000697 11 6 -0.000002212 0.000001489 0.000000815 12 6 0.000001082 -0.000001437 -0.000000284 13 6 0.000001189 0.000000546 0.000000896 14 6 0.000000051 0.000001726 -0.000001055 15 6 0.000000556 0.000000345 0.000000134 16 6 0.000001380 -0.000001092 -0.000000694 17 6 -0.000000708 -0.000001048 0.000000244 18 6 0.000000160 -0.000000214 -0.000002267 19 6 0.000001498 -0.000000228 0.000001968 20 6 -0.000000602 -0.000000308 -0.000000042 21 6 -0.000000344 -0.000000617 0.000001103 22 6 -0.000000385 -0.000000275 -0.000000006 23 6 -0.000000390 -0.000000127 -0.000000070 24 6 0.000000257 0.000000012 -0.000000002 25 6 0.000001066 -0.000000284 -0.000000209 26 6 -0.000000487 -0.000000142 0.000000723 27 6 0.000000613 0.000000695 -0.000000289 28 6 0.000000447 0.000000541 0.000000618 29 6 0.000000430 0.000000538 0.000000115 30 6 0.000000314 -0.000000230 0.000000193 31 6 0.000000415 -0.000000884 -0.000000340 32 1 -0.000000379 0.000000695 0.000001064 33 1 -0.000000382 0.000000424 -0.000000053 34 1 -0.000000189 0.000000753 -0.000000859 35 1 0.000000209 -0.000001170 -0.000000532 36 1 -0.000000459 -0.000000814 -0.000000340 37 1 -0.000000810 -0.000000381 -0.000000106 38 1 -0.000000580 -0.000000343 -0.000000181 39 1 0.000000178 0.000000360 0.000000176 40 1 0.000000362 0.000000208 -0.000000472 41 1 0.000000350 0.000000612 0.000000334 42 1 0.000000379 0.000000526 0.000000270 43 1 0.000000318 -0.000000109 -0.000000089 44 1 -0.000001216 -0.000000734 -0.000000688 45 1 -0.000000307 0.000000428 -0.000000651 46 1 0.000000847 -0.000000256 -0.000000233 47 1 0.000000585 -0.000000638 -0.000000618 48 1 0.000000777 -0.000000222 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002267 RMS 0.000000768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002606 RMS 0.000000453 Search for a local minimum. Step number 66 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 1.09D-10 DEPred=-9.04D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00040 0.00102 0.00255 0.00305 0.00394 Eigenvalues --- 0.00570 0.00794 0.00980 0.01234 0.01425 Eigenvalues --- 0.01725 0.01755 0.01856 0.01950 0.02014 Eigenvalues --- 0.02063 0.02125 0.02142 0.02150 0.02172 Eigenvalues --- 0.02192 0.02202 0.02212 0.02221 0.02234 Eigenvalues --- 0.02246 0.02269 0.02276 0.02311 0.02368 Eigenvalues --- 0.02459 0.02539 0.02948 0.04117 0.04520 Eigenvalues --- 0.04617 0.05064 0.05165 0.05218 0.05364 Eigenvalues --- 0.05594 0.05716 0.05815 0.06324 0.06920 Eigenvalues --- 0.07674 0.08144 0.08634 0.09650 0.11094 Eigenvalues --- 0.12406 0.14602 0.14957 0.15501 0.15616 Eigenvalues --- 0.15815 0.15910 0.15962 0.15968 0.16001 Eigenvalues --- 0.16015 0.16018 0.16085 0.16728 0.17912 Eigenvalues --- 0.18432 0.18643 0.19769 0.21146 0.21396 Eigenvalues --- 0.22018 0.22211 0.22464 0.22726 0.23358 Eigenvalues --- 0.23467 0.23626 0.23838 0.24206 0.24478 Eigenvalues --- 0.24862 0.25026 0.25306 0.25754 0.26268 Eigenvalues --- 0.26639 0.27425 0.29081 0.30143 0.30721 Eigenvalues --- 0.31884 0.32771 0.33739 0.34186 0.34444 Eigenvalues --- 0.34573 0.34603 0.34826 0.35272 0.35375 Eigenvalues --- 0.35446 0.35534 0.35544 0.35613 0.35759 Eigenvalues --- 0.35952 0.36030 0.36269 0.36870 0.37550 Eigenvalues --- 0.39029 0.39472 0.40062 0.40584 0.43128 Eigenvalues --- 0.43354 0.44625 0.45322 0.45605 0.46091 Eigenvalues --- 0.46695 0.47292 0.47378 0.47798 0.48315 Eigenvalues --- 0.48712 0.49702 0.50470 0.51403 0.52630 Eigenvalues --- 0.53413 0.54181 0.55686 0.57364 0.58356 Eigenvalues --- 0.61961 0.64211 1.23877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.72489087D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.97001245D-04 Quartic linear search produced a step of -0.87126. Iteration 1 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00001 -0.00001 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64241 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 0.00000 2.71969 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 0.00000 -0.00000 2.46129 R14 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00001 -0.00000 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87475 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 0.00000 2.04602 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00001 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00001 -0.00001 2.10022 A5 2.26390 0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00001 1.91236 A17 1.85490 -0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92672 -0.00000 -0.00001 0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A20 1.89999 0.00000 -0.00000 0.00000 0.00000 1.90000 A21 1.92009 -0.00000 0.00000 -0.00001 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 -0.00000 0.00000 0.00000 1.90544 A26 1.92634 -0.00000 -0.00000 -0.00001 -0.00001 1.92634 A27 1.93709 0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00001 -0.00000 0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 0.00000 -0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 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2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 -0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 -0.00000 0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.505484D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932669 6.655199 2 9 0 -2.048449 10.786338 2.831791 3 9 0 2.369564 9.510034 -0.033319 4 8 0 1.063270 8.401882 4.432483 5 7 0 1.116166 11.122856 5.115035 6 7 0 2.082059 10.826847 6.007289 7 7 0 2.796608 12.409262 4.554757 8 7 0 -0.504007 7.371665 6.474192 9 7 0 3.790315 4.335342 11.992546 10 6 0 3.063913 11.625455 5.630465 11 6 0 1.562609 12.059142 4.254219 12 6 0 -0.124537 10.393519 5.118206 13 6 0 -0.076249 9.167891 4.167960 14 6 0 -1.366537 8.305747 4.350775 15 6 0 -1.345523 7.084253 3.427089 16 6 0 -1.491308 7.859285 5.778594 17 6 0 -2.204457 7.262038 8.025272 18 6 0 -0.879872 7.033847 7.754604 19 6 0 3.001839 4.797954 11.275749 20 6 0 0.115772 6.469319 8.673847 21 6 0 -0.119589 6.404914 10.053567 22 6 0 0.820851 5.856351 10.908797 23 6 0 2.028318 5.364723 10.395351 24 6 0 2.278117 5.434472 9.019406 25 6 0 1.329006 5.981874 8.171428 26 6 0 0.036605 9.654009 2.730894 27 6 0 1.163756 9.344260 1.971463 28 6 0 1.277941 9.821936 0.674969 29 6 0 0.301293 10.612522 0.088998 30 6 0 -0.827819 10.929807 0.836432 31 6 0 -0.939409 10.449642 2.130137 32 1 0 4.007944 11.647221 6.157345 33 1 0 0.960248 12.445455 3.443341 34 1 0 0.944321 8.018657 5.319639 35 1 0 -2.230668 8.930545 4.106702 36 1 0 -2.751820 7.052559 8.932903 37 1 0 -1.038923 6.806056 10.468499 38 1 0 0.634264 5.812631 11.976562 39 1 0 3.215055 5.056942 8.623786 40 1 0 1.517000 6.032321 7.104705 41 1 0 1.949470 8.739797 2.406811 42 1 0 0.429768 10.968699 -0.926767 43 1 0 -1.624443 11.544358 0.431895 44 1 0 -0.941873 11.060922 4.837160 45 1 0 -0.279878 10.058430 6.145533 46 1 0 -0.449783 6.490501 3.621372 47 1 0 -2.227579 6.459954 3.592030 48 1 0 -1.333121 7.398106 2.380254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714635 5.418178 0.000000 4 O 4.646105 4.234459 4.783074 0.000000 5 N 5.422786 3.916789 5.538750 2.805775 0.000000 6 N 5.875174 5.210233 6.189152 3.065681 1.347846 7 N 7.611295 5.392316 5.444110 4.367895 2.189210 8 N 2.554526 5.226124 7.428171 2.772414 4.306239 9 N 9.348536 12.634317 13.168805 9.007113 10.026045 10 C 7.164610 5.888374 6.085686 3.978587 2.076535 11 C 6.596589 4.084492 5.052931 3.695493 1.347942 12 C 4.077579 3.013874 5.791312 2.418206 1.439196 13 C 4.024882 2.879981 4.873378 1.398301 2.478042 14 C 2.843211 2.987583 5.884645 2.433081 3.831972 15 C 3.720679 3.814960 5.626785 2.923910 5.021890 16 C 1.737430 4.190668 7.170052 2.938077 4.229672 17 C 1.715598 6.278318 9.534991 4.988529 5.865316 18 C 2.543123 6.299273 8.794435 4.084582 5.260369 19 C 8.189818 11.518098 12.267783 7.973496 9.028540 20 C 3.982411 7.579586 9.494224 4.756230 5.943176 21 C 4.703173 8.664377 10.843566 6.081416 6.940832 22 C 6.076482 9.888158 11.639494 6.962840 7.835238 23 C 6.764797 10.159793 11.227521 6.761025 7.865739 24 C 6.291199 9.254632 9.928263 5.596538 6.996567 25 C 4.975420 7.937367 8.991582 4.461700 5.984691 26 C 5.246048 2.374826 3.619987 2.348886 3.001181 27 C 6.417183 3.624640 2.345337 2.637194 3.612161 28 C 7.585795 4.080052 1.338131 4.022630 4.629552 29 C 7.818344 3.615856 2.346952 4.932889 5.117178 30 C 6.893049 2.343497 3.604925 4.785207 4.703487 31 C 5.569073 1.354863 4.063583 3.674893 3.686221 32 H 7.937960 6.962781 6.751013 4.709403 3.118293 33 H 6.803123 3.489831 4.763405 4.164072 2.137321 34 H 4.155328 4.775575 5.736696 0.973682 3.115677 35 H 2.840167 2.258887 6.215925 3.351962 4.126047 36 H 2.453377 7.187447 10.614184 6.052220 6.790047 37 H 4.428951 8.670703 11.367387 6.587820 7.206854 38 H 6.778184 10.749956 12.685397 7.987578 8.689722 39 H 7.116371 9.699364 9.771917 5.778046 7.315188 40 H 4.911487 7.319214 7.985784 3.600203 5.480236 41 H 6.564644 4.511352 2.593064 2.236712 3.702410 42 H 8.854133 4.505727 2.586263 5.975904 6.082621 43 H 7.323758 2.552230 4.506328 5.753578 5.442463 44 H 4.157448 2.306819 6.090356 3.354826 2.077636 45 H 3.481544 3.826040 6.745258 2.735460 2.035649 46 H 4.211242 4.651170 5.515711 2.569165 5.112918 47 H 3.483180 4.396322 6.601505 3.912433 5.936566 48 H 4.615711 3.492234 4.898516 3.310876 5.229894 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340969 6.321050 0.000000 9 N 8.993391 11.022538 7.623169 0.000000 10 C 1.320534 1.357554 5.615751 9.703066 0.000000 11 C 2.204911 1.317445 5.583155 11.158023 2.082319 12 C 2.418121 3.593575 3.333811 9.964142 3.456341 13 C 3.285355 4.348495 2.954337 9.976372 4.247254 14 C 4.581790 5.849122 2.474947 10.037625 5.682162 15 C 5.693221 6.839927 3.174207 10.358590 6.702277 16 C 4.650557 6.370737 1.302456 8.884082 5.912362 17 C 5.929110 7.971765 2.304213 7.761579 7.247775 18 C 5.119863 7.256074 1.376536 6.859500 6.414693 19 C 8.059169 10.156075 6.478418 1.161681 8.859337 20 C 5.474018 7.709521 2.456998 5.391650 6.673789 21 C 6.385383 8.648312 3.727508 4.830126 7.546693 22 C 7.093747 9.339062 4.870025 3.507948 8.134782 23 C 7.006624 9.183047 5.080943 2.591388 7.935577 24 C 6.179725 8.297567 4.239227 3.512036 7.101456 25 C 5.359510 7.519673 2.858683 4.834258 6.427784 26 C 4.036607 4.305289 4.417423 11.320634 4.632355 27 C 4.396502 4.328262 5.191062 11.506962 4.711978 28 C 5.485443 4.904423 6.542947 12.825845 5.567704 29 C 6.184111 5.421981 7.205717 13.902184 6.274230 30 C 5.934286 5.399185 6.674545 13.757653 6.213877 31 C 4.929895 4.865873 5.341753 12.530845 5.446230 32 H 2.098705 2.148564 6.224023 9.357378 1.081328 33 H 3.232984 2.146805 6.088797 12.119081 3.143457 34 H 3.106967 4.826326 1.961949 8.135981 4.195031 35 H 5.080139 6.129905 3.319107 10.934106 6.133269 36 H 6.794914 8.868341 3.346603 7.716490 8.101866 37 H 6.768286 9.004419 4.069465 5.634598 7.966584 38 H 7.929104 10.162404 5.831152 3.484723 8.942319 39 H 6.435956 8.413602 4.879561 3.492875 7.219985 40 H 4.950867 6.986058 2.505166 5.651433 5.987443 41 H 4.163747 4.335468 4.943168 10.708606 4.467768 42 H 7.129608 6.142008 8.281592 14.906487 7.096995 43 H 6.733350 6.106697 7.428061 14.660770 7.000885 44 H 3.250871 3.984220 4.059829 10.900760 4.122421 45 H 2.487634 4.185898 2.716055 9.138259 3.728512 46 H 5.559381 6.814836 2.986297 9.628068 6.538369 47 H 6.593649 7.846245 3.479766 10.549772 7.670561 48 H 6.047735 6.847979 4.177134 11.314869 6.911459 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.324549 1.551600 0.000000 14 C 4.762058 2.547609 1.562549 0.000000 15 C 5.821589 3.911768 2.549803 1.531563 0.000000 16 C 5.411925 2.954068 2.511769 1.501187 2.480223 17 C 7.171042 4.752187 4.800042 3.910673 4.681096 18 C 6.593330 4.336879 4.250173 3.666145 4.352787 19 C 10.202848 8.888189 8.893348 8.907445 9.258951 20 C 7.271353 5.300913 5.255681 4.925308 5.481058 21 C 8.272395 6.345611 6.502022 6.139208 6.773081 22 C 9.127334 7.416912 7.563727 7.334293 7.885231 23 C 9.096463 7.600779 7.594320 7.530708 7.930716 24 C 8.191777 6.751611 6.558810 6.582084 6.864878 25 C 7.234105 5.558558 5.305959 5.221468 5.556716 26 C 3.230150 2.504416 1.521251 2.531923 2.999768 27 C 3.569403 3.558459 2.528501 3.625192 3.677358 28 C 4.230503 4.694253 3.802972 4.775317 4.685258 29 C 4.586141 5.051953 4.343665 5.124999 5.128698 30 C 4.320974 4.372162 3.842952 4.418882 4.665598 31 C 3.655450 3.097696 2.557470 3.116080 3.629443 32 H 3.125896 4.441731 5.175458 6.581352 7.545501 33 H 1.081481 2.862232 3.513093 4.834724 5.836038 34 H 4.224088 2.612088 1.920590 2.522138 3.114199 35 H 4.919231 2.756669 2.168319 1.093923 2.157348 36 H 8.097546 5.711089 5.859862 4.948270 5.682663 37 H 8.542843 6.506276 6.797191 6.307373 7.053570 38 H 9.975736 8.282353 8.528591 8.268704 8.867359 39 H 8.417511 7.205624 6.898331 7.057219 7.205172 40 H 6.667077 5.065655 4.581999 4.589921 4.777599 41 H 3.818459 3.793146 2.718170 3.868242 3.826065 42 H 5.414334 6.097522 5.427264 6.178226 6.098905 43 H 5.003245 5.053282 4.690701 5.090456 5.379733 44 H 2.758386 1.091994 2.186481 2.829824 4.238530 45 H 3.312805 1.091704 2.178376 2.733841 4.167886 46 H 5.954828 4.192833 2.758025 2.160459 1.092079 47 H 6.793741 4.714332 3.506114 2.173484 1.093150 48 H 5.798470 4.234331 2.812074 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731677 6.613836 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229981 0.000000 21 C 4.719343 3.032378 2.501763 3.717440 1.401131 22 C 5.973006 4.409440 3.771987 2.451850 2.422368 23 C 6.318628 5.208980 4.268149 1.429709 2.800276 24 C 5.530926 4.941839 3.759072 2.453571 2.421994 25 C 4.147831 3.761056 2.481841 3.719791 1.400702 26 C 3.852795 6.226903 5.739585 10.265886 6.742938 27 C 4.873270 7.233886 6.554322 10.517470 7.367870 28 C 6.129252 8.526848 7.908908 11.857013 8.750585 29 C 6.570026 8.971565 8.541872 12.893624 9.534159 30 C 5.856047 8.187007 7.939919 12.698237 9.067050 31 C 4.508412 6.820101 6.580716 11.450643 7.731528 32 H 6.688324 7.830256 6.908343 8.609458 6.949278 33 H 5.700570 7.607711 7.159507 11.135483 7.986585 34 H 2.483612 4.219920 3.197903 7.076832 3.786510 35 H 2.118838 4.259083 4.327736 9.790437 5.694052 36 H 3.491326 1.080408 2.211996 6.608840 2.937748 37 H 4.827955 2.745132 2.728079 4.583872 2.160437 38 H 6.864521 5.076595 4.648538 2.669479 3.407051 39 H 6.172365 5.881477 4.629477 2.673096 3.406298 40 H 3.761154 4.026026 2.677764 4.596305 2.148631 41 H 4.897262 7.141847 6.286042 9.762359 6.913267 42 H 7.636809 10.040790 9.621040 13.913843 10.607299 43 H 6.494974 8.736936 8.632564 13.583284 9.834335 44 H 3.382108 5.117587 4.973193 9.809844 6.076314 45 H 2.537410 3.880365 3.478104 8.047446 4.408019 46 H 2.758976 4.802966 4.190919 8.565506 5.084074 47 H 2.698385 4.505275 4.412786 9.441853 5.596091 48 H 3.433136 5.713489 5.405715 10.231446 6.524664 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423098 1.400175 0.000000 25 C 2.412434 2.786964 2.411586 1.385470 0.000000 26 C 8.012649 9.050709 9.006042 7.897737 6.689864 27 C 8.695236 9.599949 9.356606 8.136445 7.054963 28 C 10.079049 10.984809 10.719872 9.480497 8.422920 29 C 10.824682 11.830433 11.693713 10.510577 9.371487 30 C 10.292318 11.397833 11.423687 10.334728 9.106926 31 C 8.933793 10.062887 10.147787 9.108591 7.848812 32 H 7.726503 8.140518 7.832586 7.055632 6.582507 33 H 9.019383 9.958351 9.980381 9.054456 8.016775 34 H 5.113330 5.994122 5.829346 4.705880 3.525503 35 H 6.797107 8.064175 8.390540 7.529032 6.155318 36 H 2.933253 4.254298 5.276104 5.284501 4.287115 37 H 1.085477 2.134142 3.389803 3.870900 3.400427 38 H 2.148722 1.084826 2.155049 3.404413 3.871738 39 H 3.870549 3.404782 2.154418 1.084848 2.148792 40 H 3.393086 3.871267 3.396394 2.145415 1.084336 41 H 8.258665 9.048303 8.672607 7.399972 6.420430 42 H 11.903682 12.898434 12.733824 11.531279 10.414134 43 H 11.011587 12.169567 12.280107 11.238595 9.978199 44 H 7.040274 8.188988 8.494834 7.714691 6.486213 45 H 5.352252 6.446530 6.739408 6.015270 4.828154 46 H 6.441233 7.424501 7.300353 6.139658 4.911802 47 H 6.796919 7.949360 8.099220 7.128065 5.817967 48 H 7.831910 8.930433 8.926124 7.808663 6.529190 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442105 2.787226 2.384884 1.390763 0.000000 31 C 1.395186 2.381250 2.725467 2.394185 1.384443 32 H 5.611149 5.560093 6.390699 7.185728 7.225746 33 H 3.025371 3.438786 3.827227 3.878850 3.505759 34 H 3.193732 3.607721 4.993604 5.873774 5.631555 35 H 2.748959 4.031442 4.988158 5.038038 4.081630 36 H 7.280643 8.309348 9.596973 10.010469 9.180831 37 H 8.314934 9.137499 10.506028 11.136400 10.479819 38 H 10.029743 10.623312 12.008949 12.824352 12.346079 39 H 8.121683 8.175715 9.467907 10.592312 10.558326 40 H 5.868425 6.119141 7.467251 8.466187 8.293056 41 H 2.144730 1.082705 2.149710 3.405267 3.869828 42 H 3.906593 3.402540 2.144765 1.084041 2.166081 43 H 3.408504 3.871015 3.383734 2.166646 1.084405 44 H 2.715360 3.948775 4.877141 4.928648 4.004501 45 H 3.453039 4.474034 5.692961 6.109533 5.407966 46 H 3.322244 3.670102 4.771245 5.480222 5.254164 47 H 4.008749 4.737785 5.665760 5.992516 5.434356 48 H 2.662367 3.192025 3.949759 4.272428 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490678 0.000000 33 H 3.052290 4.158298 0.000000 34 H 4.430693 4.822242 4.808044 0.000000 35 H 2.807457 7.106740 4.793391 3.518993 0.000000 36 H 7.816816 8.631862 8.543891 5.258372 5.204867 37 H 9.100214 8.215461 9.227804 5.649285 6.812207 38 H 10.996836 8.904350 10.812793 7.019780 8.936661 39 H 9.407882 7.081227 9.301145 4.984514 8.066272 40 H 7.091755 6.215255 7.405663 2.731291 5.606490 41 H 3.368344 5.172710 3.973016 3.164637 4.516588 42 H 3.389502 7.965449 4.643281 6.927127 6.047132 43 H 2.133472 8.032132 4.069571 6.551271 4.550136 44 H 2.775184 5.156289 2.734544 3.611909 2.594816 45 H 4.087962 4.572725 3.812827 2.518222 3.038839 46 H 4.258909 7.272843 6.122202 2.676358 3.059561 47 H 4.440058 8.507074 6.783109 3.933844 2.523631 48 H 3.086979 7.800536 5.644947 3.769854 2.476809 36 37 38 39 40 36 H 0.000000 37 H 2.313620 0.000000 38 H 4.718777 2.461850 0.000000 39 H 6.299336 4.955673 4.297982 0.000000 40 H 4.754578 4.294941 4.956055 2.478379 0.000000 41 H 8.218197 8.812528 10.093473 7.335932 5.439454 42 H 11.075727 12.220341 13.896861 11.572370 9.489701 43 H 9.680618 11.114305 13.085633 11.515832 9.207475 44 H 6.009824 7.058702 8.999990 8.225956 6.039423 45 H 4.786981 5.462794 7.270720 6.585679 4.512021 46 H 5.816153 6.879666 8.452447 6.364768 4.026384 47 H 5.399160 6.987024 8.883104 7.543823 5.152050 48 H 6.713368 8.115219 9.923379 8.071470 5.684099 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953656 2.529255 0.000000 44 H 4.433292 5.925602 4.483969 0.000000 45 H 4.548277 7.165864 6.054874 1.776251 0.000000 46 H 3.505838 6.443091 6.090489 4.754896 4.373829 47 H 4.904096 6.914463 6.016759 4.936830 4.823168 48 H 3.546300 5.176224 4.590467 4.427831 4.729056 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773247 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735360 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5076186052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4702031898 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000084 -0.000004 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. B after Tr= -0.000051 0.000020 -0.000022 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001995 -0.000000444 0.000000241 2 9 -0.000000391 -0.000000872 -0.000000353 3 9 0.000001007 0.000000901 0.000000238 4 8 -0.000000419 0.000000702 -0.000000367 5 7 -0.000002121 -0.000000693 0.000002057 6 7 -0.000000240 0.000000103 -0.000002570 7 7 0.000000038 0.000000774 0.000000127 8 7 -0.000000213 -0.000001575 0.000000450 9 7 -0.000000398 0.000000458 0.000000111 10 6 -0.000000194 0.000000989 0.000003162 11 6 -0.000001032 -0.000000086 0.000000457 12 6 0.000000637 0.000001266 0.000000037 13 6 0.000001242 -0.000000384 -0.000000726 14 6 0.000000541 0.000000847 0.000000456 15 6 0.000000796 -0.000000771 0.000000457 16 6 0.000001699 -0.000001321 -0.000001390 17 6 0.000000268 -0.000001044 -0.000002512 18 6 0.000001071 -0.000000057 -0.000000441 19 6 -0.000000226 0.000000184 0.000000179 20 6 0.000000398 0.000000375 0.000000002 21 6 -0.000000579 -0.000001008 -0.000001262 22 6 -0.000000365 0.000000066 0.000000211 23 6 0.000000173 -0.000000144 -0.000000310 24 6 0.000000142 -0.000000040 0.000000223 25 6 -0.000000858 0.000000423 -0.000000302 26 6 -0.000000035 0.000000446 0.000000061 27 6 0.000000036 0.000000395 0.000000855 28 6 0.000000718 0.000000357 0.000000665 29 6 0.000000317 -0.000000041 0.000000121 30 6 -0.000000003 0.000000169 0.000000543 31 6 0.000001487 0.000000389 0.000000338 32 1 -0.000000809 0.000000931 0.000000755 33 1 -0.000000795 0.000000333 -0.000000091 34 1 -0.000000053 0.000000065 -0.000000133 35 1 -0.000000127 -0.000000491 -0.000000235 36 1 -0.000000797 -0.000000663 -0.000000423 37 1 -0.000000216 -0.000000567 -0.000000100 38 1 -0.000000444 -0.000000414 -0.000000102 39 1 0.000000156 0.000000406 0.000000573 40 1 0.000000315 0.000000015 0.000000836 41 1 0.000000137 0.000000704 -0.000000110 42 1 0.000000862 0.000000566 -0.000000167 43 1 0.000000133 -0.000000115 -0.000000134 44 1 -0.000000511 -0.000000159 -0.000000174 45 1 -0.000001133 -0.000000201 0.000000255 46 1 0.000000470 0.000000005 -0.000000484 47 1 0.000000866 -0.000000760 -0.000000756 48 1 0.000000442 -0.000000017 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003162 RMS 0.000000766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001544 RMS 0.000000385 Search for a local minimum. Step number 67 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 1.64D-11 DEPred=-1.51D-10 R=-1.09D-01 Trust test=-1.09D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00072 0.00160 0.00256 0.00315 0.00469 Eigenvalues --- 0.00559 0.00841 0.01004 0.01428 0.01520 Eigenvalues --- 0.01766 0.01838 0.01891 0.01954 0.02041 Eigenvalues --- 0.02090 0.02131 0.02145 0.02164 0.02181 Eigenvalues --- 0.02198 0.02203 0.02211 0.02236 0.02237 Eigenvalues --- 0.02263 0.02270 0.02294 0.02311 0.02439 Eigenvalues --- 0.02514 0.02953 0.03099 0.04305 0.04474 Eigenvalues --- 0.04737 0.05125 0.05178 0.05278 0.05541 Eigenvalues --- 0.05673 0.05738 0.05805 0.06493 0.06883 Eigenvalues --- 0.07585 0.08050 0.08786 0.09539 0.12217 Eigenvalues --- 0.12846 0.14796 0.14875 0.15535 0.15708 Eigenvalues --- 0.15840 0.15931 0.15962 0.15967 0.16002 Eigenvalues --- 0.16014 0.16021 0.16107 0.17139 0.18017 Eigenvalues --- 0.18434 0.19387 0.19730 0.20856 0.21336 Eigenvalues --- 0.22049 0.22284 0.22387 0.22731 0.23131 Eigenvalues --- 0.23498 0.23774 0.23799 0.24277 0.24544 Eigenvalues --- 0.25010 0.25053 0.25542 0.25840 0.26365 Eigenvalues --- 0.26872 0.27296 0.28959 0.30139 0.30769 Eigenvalues --- 0.31989 0.32928 0.33848 0.34126 0.34536 Eigenvalues --- 0.34585 0.34760 0.34851 0.35325 0.35382 Eigenvalues --- 0.35446 0.35528 0.35539 0.35619 0.35730 Eigenvalues --- 0.35786 0.36025 0.36327 0.36906 0.37391 Eigenvalues --- 0.38085 0.39226 0.39576 0.40909 0.43190 Eigenvalues --- 0.43514 0.44706 0.45108 0.45574 0.46105 Eigenvalues --- 0.46734 0.47341 0.47523 0.47790 0.48347 Eigenvalues --- 0.48743 0.50160 0.50371 0.51244 0.52422 Eigenvalues --- 0.53481 0.53896 0.55460 0.57265 0.58296 Eigenvalues --- 0.61376 0.64591 1.23495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.75148304D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21876849D-04 Quartic linear search produced a step of -0.51231. Iteration 1 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00001 0.00001 3.28328 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64241 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71969 -0.00000 -0.00000 -0.00001 -0.00001 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56540 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46129 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 0.00000 0.00001 0.00000 0.00001 2.93211 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 0.00000 2.95279 R22 2.87475 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 0.00000 2.59097 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 0.00000 2.64776 R34 2.64694 -0.00000 -0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00001 1.56255 A2 1.86337 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Maximum Force 0.000002 0.000002 NO 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=-1.933059D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932681 6.655197 2 9 0 -2.048468 10.786313 2.831772 3 9 0 2.369582 9.510070 -0.033309 4 8 0 1.063257 8.401874 4.432467 5 7 0 1.116159 11.122833 5.115055 6 7 0 2.082037 10.826786 6.007308 7 7 0 2.796631 12.409224 4.554825 8 7 0 -0.504012 7.371636 6.474177 9 7 0 3.790350 4.335409 11.992545 10 6 0 3.063909 11.625386 5.630519 11 6 0 1.562628 12.059127 4.254261 12 6 0 -0.124553 10.393520 5.118194 13 6 0 -0.076260 9.167886 4.167949 14 6 0 -1.366546 8.305738 4.350767 15 6 0 -1.345541 7.084246 3.427076 16 6 0 -1.491308 7.859267 5.778584 17 6 0 -2.204455 7.262043 8.025265 18 6 0 -0.879873 7.033837 7.754592 19 6 0 3.001866 4.798001 11.275745 20 6 0 0.115775 6.469320 8.673840 21 6 0 -0.119575 6.404934 10.053563 22 6 0 0.820875 5.856391 10.908794 23 6 0 2.028335 5.364751 10.395347 24 6 0 2.278120 5.434472 9.019400 25 6 0 1.329004 5.981862 8.171420 26 6 0 0.036598 9.654009 2.730887 27 6 0 1.163757 9.344273 1.971463 28 6 0 1.277950 9.821958 0.674973 29 6 0 0.301300 10.612540 0.088998 30 6 0 -0.827819 10.929814 0.836428 31 6 0 -0.939412 10.449644 2.130130 32 1 0 4.007932 11.647129 6.157412 33 1 0 0.960286 12.445464 3.443377 34 1 0 0.944310 8.018639 5.319619 35 1 0 -2.230682 8.930535 4.106708 36 1 0 -2.751817 7.052587 8.932903 37 1 0 -1.038903 6.806087 10.468500 38 1 0 0.634299 5.812692 11.976562 39 1 0 3.215053 5.056932 8.623779 40 1 0 1.516990 6.032289 7.104696 41 1 0 1.949469 8.739808 2.406810 42 1 0 0.429781 10.968721 -0.926765 43 1 0 -1.624447 11.544358 0.431887 44 1 0 -0.941865 11.060938 4.837116 45 1 0 -0.279943 10.058445 6.145518 46 1 0 -0.449795 6.490499 3.621341 47 1 0 -2.227590 6.459940 3.592028 48 1 0 -1.333160 7.398103 2.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862870 0.000000 3 F 8.714642 5.418178 0.000000 4 O 4.646099 4.234454 4.783067 0.000000 5 N 5.422755 3.916822 5.538748 2.805769 0.000000 6 N 5.875117 5.210253 6.189142 3.065654 1.347842 7 N 7.611264 5.392377 5.444119 4.367884 2.189211 8 N 2.554532 5.226133 7.428177 2.772418 4.306233 9 N 9.348540 12.634306 13.168783 9.007106 10.025980 10 C 7.164557 5.888415 6.085688 3.978564 2.076534 11 C 6.596570 4.084550 5.052932 3.695488 1.347942 12 C 4.077566 3.013878 5.791302 2.418216 1.439192 13 C 4.024876 2.879979 4.873376 1.398300 2.478041 14 C 2.843210 2.987576 5.884657 2.433076 3.831968 15 C 3.720685 3.814943 5.626813 2.923912 5.021894 16 C 1.737437 4.190671 7.170057 2.938070 4.229659 17 C 1.715597 6.278310 9.534991 4.988523 5.865279 18 C 2.543126 6.299273 8.794435 4.084580 5.260340 19 C 8.189823 11.518091 12.267766 7.973492 9.028482 20 C 3.982415 7.579586 9.494222 4.756231 5.943139 21 C 4.703178 8.664373 10.843558 6.081413 6.940783 22 C 6.076488 9.888152 11.639480 6.962834 7.835178 23 C 6.764802 10.159789 11.227510 6.761023 7.865688 24 C 6.291205 9.254637 9.928262 5.596546 6.996535 25 C 4.975426 7.937373 8.991586 4.461709 5.984667 26 C 5.246045 2.374824 3.619988 2.348881 3.001192 27 C 6.417183 3.624638 2.345339 2.637186 3.612162 28 C 7.585799 4.080052 1.338132 4.022622 4.629555 29 C 7.818348 3.615857 2.346953 4.932883 5.117191 30 C 6.893050 2.343497 3.604926 4.785201 4.703505 31 C 5.569072 1.354863 4.063583 3.674887 3.686236 32 H 7.937898 6.962821 6.751018 4.709377 3.118292 33 H 6.803125 3.489906 4.763402 4.164075 2.137325 34 H 4.155325 4.775575 5.736689 0.973682 3.115670 35 H 2.840149 2.258888 6.215950 3.351960 4.126049 36 H 2.453374 7.187433 10.614184 6.052214 6.790000 37 H 4.428958 8.670699 11.367378 6.587815 7.206799 38 H 6.778188 10.749945 12.685377 7.987568 8.689652 39 H 7.116377 9.699371 9.771920 5.778059 7.315166 40 H 4.911496 7.319228 7.985799 3.600224 5.480234 41 H 6.564644 4.511350 2.593063 2.236707 3.702406 42 H 8.854139 4.505729 2.586263 5.975898 6.082636 43 H 7.323757 2.552230 4.506330 5.753573 5.442488 44 H 4.157474 2.306814 6.090313 3.354829 2.077630 45 H 3.481498 3.826014 6.745265 2.735499 2.035651 46 H 4.211261 4.651149 5.515720 2.569165 5.112916 47 H 3.483190 4.396314 6.601542 3.912432 5.936568 48 H 4.615709 3.492207 4.898565 3.310891 5.229912 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340931 6.321032 0.000000 9 N 8.993296 11.022416 7.623162 0.000000 10 C 1.320532 1.357556 5.615711 9.702930 0.000000 11 C 2.204909 1.317448 5.583153 11.157939 2.082321 12 C 2.418115 3.593572 3.333836 9.964129 3.456336 13 C 3.285336 4.348499 2.954348 9.976362 4.247243 14 C 4.581761 5.849126 2.474951 10.037622 5.682144 15 C 5.693197 6.839941 3.174206 10.358606 6.702266 16 C 4.650514 6.370723 1.302454 8.884075 5.912324 17 C 5.929044 7.971718 2.304212 7.761584 7.247706 18 C 5.119802 7.256030 1.376533 6.859499 6.414626 19 C 8.059080 10.155964 6.478413 1.161680 8.859211 20 C 5.473947 7.709458 2.456996 5.391649 6.673704 21 C 6.385299 8.648229 3.727507 4.830124 7.546589 22 C 7.093654 9.338959 4.870023 3.507945 8.134660 23 C 7.006540 9.182950 5.080940 2.591386 7.935462 24 C 6.179660 8.297497 4.239224 3.512032 7.101366 25 C 5.359452 7.519619 2.858680 4.834256 6.427708 26 C 4.036602 4.305314 4.417432 11.320621 4.632365 27 C 4.396490 4.328274 5.191067 11.506945 4.711979 28 C 5.485438 4.904445 6.542953 12.825826 5.567714 29 C 6.184118 5.422025 7.205726 13.902167 6.274259 30 C 5.934297 5.399237 6.674556 13.757638 6.213910 31 C 4.929899 4.865913 5.341764 12.530831 5.446253 32 H 2.098706 2.148564 6.223971 9.357209 1.081327 33 H 3.232984 2.146810 6.088813 12.119015 3.143461 34 H 3.106933 4.826307 1.961951 8.135973 4.194995 35 H 5.080118 6.129923 3.319106 10.934094 6.133264 36 H 6.794838 8.868280 3.346603 7.716502 8.101784 37 H 6.768199 9.004333 4.069469 5.634593 7.966478 38 H 7.929002 10.162288 5.831149 3.484720 8.942185 39 H 6.435904 8.413541 4.879558 3.492871 7.219906 40 H 4.950832 6.986030 2.505165 5.651428 5.987395 41 H 4.163729 4.335466 4.943171 10.708590 4.467756 42 H 7.129619 6.142056 8.281602 14.906469 7.097029 43 H 6.733369 6.106762 7.428072 14.660757 7.000931 44 H 3.250871 3.984208 4.059881 10.900769 4.122417 45 H 2.487649 4.185902 2.716094 9.138279 3.728522 46 H 5.559352 6.814835 2.986304 9.628099 6.538347 47 H 6.593619 7.846257 3.479755 10.549783 7.670544 48 H 6.047731 6.848015 4.177138 11.314893 6.911472 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324557 1.551604 0.000000 14 C 4.762069 2.547611 1.562549 0.000000 15 C 5.821609 3.911775 2.549809 1.531564 0.000000 16 C 5.411923 2.954077 2.511771 1.501188 2.480221 17 C 7.171012 4.752179 4.800036 3.910669 4.681098 18 C 6.593305 4.336885 4.250173 3.666144 4.352790 19 C 10.202774 8.888181 8.893341 8.907444 9.258967 20 C 7.271314 5.300917 5.255682 4.925309 5.481068 21 C 8.272340 6.345605 6.502018 6.139208 6.773093 22 C 9.127264 7.416901 7.563719 7.334292 7.885245 23 C 9.096400 7.600776 7.594317 7.530709 7.930731 24 C 8.191736 6.751622 6.558816 6.582089 6.864893 25 C 7.234076 5.558573 5.305968 5.221473 5.556729 26 C 3.230174 2.504412 1.521249 2.531928 2.999779 27 C 3.569412 3.558451 2.528498 3.625199 3.677377 28 C 4.230517 4.694242 3.802969 4.775326 4.685280 29 C 4.586173 5.051943 4.343663 5.125008 5.128714 30 C 4.321015 4.372153 3.842950 4.418889 4.665607 31 C 3.655486 3.097688 2.557467 3.116087 3.629450 32 H 3.125898 4.441727 5.175445 6.581328 7.545483 33 H 1.081483 2.862230 3.513110 4.834752 5.836074 34 H 4.224080 2.612107 1.920593 2.522133 3.114197 35 H 4.919255 2.756667 2.168323 1.093923 2.157349 36 H 8.097504 5.711073 5.859854 4.948266 5.682670 37 H 8.542784 6.506265 6.797185 6.307374 7.053584 38 H 9.975654 8.282333 8.528579 8.268701 8.867374 39 H 8.417478 7.205641 6.898341 7.057225 7.205188 40 H 6.667071 5.065687 4.582019 4.589932 4.777612 41 H 3.818456 3.793143 2.718168 3.868247 3.826084 42 H 5.414366 6.097514 5.427264 6.178237 6.098922 43 H 5.003297 5.053275 4.690700 5.090461 5.379735 44 H 2.758367 1.091995 2.186482 2.829844 4.238543 45 H 3.312801 1.091703 2.178385 2.733829 4.167887 46 H 5.954835 4.192842 2.758027 2.160460 1.092079 47 H 6.793763 4.714340 3.506121 2.173489 1.093151 48 H 5.798507 4.234340 2.812086 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227060 1.371080 0.000000 19 C 7.731671 6.613842 5.697839 0.000000 20 C 3.591264 2.536243 1.467995 4.229981 0.000000 21 C 4.719341 3.032384 2.501767 3.717439 1.401132 22 C 5.973003 4.409447 3.771991 2.451849 2.422369 23 C 6.318623 5.208985 4.268150 1.429709 2.800276 24 C 5.530923 4.941842 3.759072 2.453568 2.421995 25 C 4.147827 3.761058 2.481840 3.719789 1.400702 26 C 3.852798 6.226898 5.739585 10.265877 6.742937 27 C 4.873272 7.233882 6.554320 10.517456 7.367868 28 C 6.129257 8.526846 7.908908 11.856998 8.750583 29 C 6.570033 8.971564 8.541874 12.893612 9.534159 30 C 5.856056 8.187005 7.939921 12.698227 9.067051 31 C 4.508421 6.820099 6.580718 11.450634 7.731529 32 H 6.688277 7.830173 6.908262 8.609300 6.949173 33 H 5.700588 7.607702 7.159501 11.135427 7.986566 34 H 2.483603 4.219915 3.197902 7.076827 3.786510 35 H 2.118834 4.259066 4.327725 9.790428 5.694043 36 H 3.491324 1.080409 2.212000 6.608852 2.937753 37 H 4.827957 2.745142 2.728087 4.583870 2.160439 38 H 6.864518 5.076603 4.648542 2.669478 3.407051 39 H 6.172362 5.881480 4.629477 2.673092 3.406299 40 H 3.761153 4.026027 2.677763 4.596300 2.148630 41 H 4.897260 7.141843 6.286039 9.762346 6.913264 42 H 7.636818 10.040792 9.621043 13.913830 10.607301 43 H 6.494982 8.736934 8.632567 13.583275 9.834337 44 H 3.382151 5.117620 4.973234 9.809860 6.076349 45 H 2.537406 3.880343 3.478115 8.047469 4.408040 46 H 2.758980 4.802984 4.190936 8.565536 5.084099 47 H 2.698380 4.505274 4.412782 9.441862 5.596093 48 H 3.433134 5.713488 5.405719 10.231469 6.524678 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401178 0.000000 24 C 2.785720 2.423095 1.400173 0.000000 25 C 2.412433 2.786962 2.411585 1.385470 0.000000 26 C 8.012644 9.050699 9.006037 7.897740 6.689871 27 C 8.695228 9.599936 9.356597 8.136446 7.054968 28 C 10.079042 10.984796 10.719862 9.480497 8.422924 29 C 10.824677 11.830422 11.693706 10.510579 9.371493 30 C 10.292314 11.397824 11.423681 10.334732 9.106933 31 C 8.933790 10.062879 10.147781 9.108595 7.848819 32 H 7.726377 8.140369 7.832443 7.055518 6.582410 33 H 9.019349 9.958302 9.980336 9.054431 8.016763 34 H 5.113328 5.994117 5.829344 4.705884 3.525509 35 H 6.797096 8.064164 8.390532 7.529030 6.155316 36 H 2.933263 4.254311 5.276115 5.284510 4.287121 37 H 1.085477 2.134141 3.389801 3.870900 3.400428 38 H 2.148721 1.084826 2.155047 3.404410 3.871736 39 H 3.870547 3.404779 2.154415 1.084848 2.148792 40 H 3.393085 3.871264 3.396390 2.145413 1.084335 41 H 8.258657 9.048291 8.672598 7.399973 6.420434 42 H 11.903678 12.898424 12.733816 11.531282 10.414141 43 H 11.011583 12.169559 12.280102 11.238599 9.978206 44 H 7.040303 8.189008 8.494856 7.714722 6.486251 45 H 5.352258 6.446538 6.739433 6.015314 4.828200 46 H 6.441261 7.424531 7.300383 6.139686 4.911827 47 H 6.796925 7.949370 8.099228 7.128069 5.817968 48 H 7.831923 8.930450 8.926146 7.808688 6.529211 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428170 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381247 2.725466 2.394185 1.384443 32 H 5.611158 5.560095 6.390711 7.185760 7.225781 33 H 3.025402 3.438796 3.827239 3.878883 3.505809 34 H 3.193729 3.607715 4.993597 5.873770 5.631553 35 H 2.748974 4.031459 4.988180 5.038062 4.081651 36 H 7.280636 8.309343 9.596970 10.010466 9.180826 37 H 8.314927 9.137490 10.506020 11.136395 10.479814 38 H 10.029729 10.623294 12.008930 12.824336 12.346065 39 H 8.121691 8.175721 9.467912 10.592319 10.558333 40 H 5.868442 6.119157 7.467266 8.466204 8.293073 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402540 2.144766 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715334 3.948740 4.877098 4.928604 4.004460 45 H 3.453038 4.474041 5.692962 6.109525 5.407947 46 H 3.322241 3.670105 4.771249 5.480220 5.254157 47 H 4.008765 4.737810 5.665791 5.992545 5.434379 48 H 2.662387 3.192064 3.949799 4.272454 3.887379 31 32 33 34 35 31 C 0.000000 32 H 6.490700 0.000000 33 H 3.052338 4.158302 0.000000 34 H 4.430692 4.822201 4.808047 0.000000 35 H 2.807478 7.106728 4.793434 3.518989 0.000000 36 H 7.816810 8.631765 8.543870 5.258368 5.204846 37 H 9.100210 8.215334 9.227767 5.649283 6.812196 38 H 10.996822 8.904187 10.812732 7.019772 8.936647 39 H 9.407890 7.081124 9.301126 4.984521 8.066273 40 H 7.091772 6.215188 7.405672 2.731309 5.606496 41 H 3.368341 5.172698 3.973014 3.164630 4.516602 42 H 3.389504 7.965487 4.643313 6.927123 6.047158 43 H 2.133472 8.032179 4.069633 6.551270 4.550154 44 H 2.775150 5.156287 2.734519 3.611932 2.594834 45 H 4.087943 4.572738 3.812820 2.518276 3.038801 46 H 4.258904 7.272814 6.122223 2.676357 3.059561 47 H 4.440077 8.507048 6.783152 3.933836 2.523637 48 H 3.086988 7.800545 5.644998 3.769863 2.476808 36 37 38 39 40 36 H 0.000000 37 H 2.313632 0.000000 38 H 4.718790 2.461847 0.000000 39 H 6.299344 4.955672 4.297978 0.000000 40 H 4.754583 4.294942 4.956051 2.478377 0.000000 41 H 8.218193 8.812519 10.093455 7.335938 5.439470 42 H 11.075727 12.220336 13.896845 11.572376 9.489718 43 H 9.680612 11.114301 13.085620 11.515839 9.207492 44 H 6.009848 7.058730 9.000004 8.225988 6.039470 45 H 4.786946 5.462785 7.270717 6.585735 4.512086 46 H 5.816178 6.879697 8.452478 6.364794 4.026407 47 H 5.399165 6.987035 8.883116 7.543826 5.152048 48 H 6.713369 8.115231 9.923395 8.071498 5.684124 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433266 5.925558 4.483933 0.000000 45 H 4.548299 7.165857 6.054851 1.776247 0.000000 46 H 3.505845 6.443089 6.090478 4.754909 4.373849 47 H 4.904117 6.914493 6.016775 4.936853 4.823161 48 H 3.546341 5.176251 4.590465 4.427832 4.729058 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086244288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712090634 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000039 -0.000003 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= 0.000045 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001368 -0.000001422 -0.000000875 2 9 0.000000231 -0.000000045 -0.000000199 3 9 0.000000378 0.000000860 0.000000731 4 8 0.000000460 0.000000694 0.000000859 5 7 -0.000001616 0.000000153 -0.000000366 6 7 0.000000446 -0.000001123 0.000001190 7 7 -0.000002538 -0.000001280 -0.000000012 8 7 0.000000738 -0.000000280 -0.000001008 9 7 0.000002040 -0.000001230 0.000002289 10 6 -0.000000121 0.000003195 0.000000813 11 6 0.000001402 0.000001912 0.000000308 12 6 -0.000001219 -0.000000461 -0.000001164 13 6 -0.000000137 -0.000000905 0.000000381 14 6 -0.000000333 -0.000000455 0.000000693 15 6 0.000000867 -0.000000086 -0.000000183 16 6 -0.000001596 0.000000817 -0.000002403 17 6 0.000000507 -0.000000623 -0.000000789 18 6 -0.000000609 -0.000001127 0.000002643 19 6 -0.000002311 0.000001800 -0.000001469 20 6 0.000000013 -0.000000660 0.000000167 21 6 -0.000000212 0.000000105 -0.000001550 22 6 -0.000001706 0.000000181 0.000000246 23 6 0.000000559 -0.000000598 0.000000478 24 6 -0.000000030 0.000000443 -0.000001418 25 6 -0.000000840 0.000000186 0.000000875 26 6 0.000000415 0.000000711 0.000000317 27 6 0.000000828 0.000000421 -0.000000235 28 6 0.000000474 0.000000569 -0.000000077 29 6 0.000000599 0.000000500 0.000000300 30 6 0.000000542 0.000000094 -0.000000314 31 6 -0.000000835 -0.000000561 -0.000000575 32 1 -0.000000767 0.000000564 0.000000879 33 1 -0.000000106 -0.000000134 0.000001401 34 1 -0.000000147 0.000000570 -0.000000275 35 1 0.000000205 -0.000000359 -0.000000634 36 1 0.000000021 -0.000000975 -0.000000799 37 1 -0.000000298 -0.000000748 -0.000000466 38 1 -0.000000531 -0.000000492 0.000000192 39 1 0.000000506 0.000000308 0.000000284 40 1 0.000000414 0.000000192 -0.000000275 41 1 0.000000623 0.000000485 0.000000381 42 1 0.000000568 0.000000407 0.000000532 43 1 0.000000326 -0.000000133 -0.000000012 44 1 -0.000000652 -0.000000518 -0.000000130 45 1 -0.000000408 -0.000000788 0.000000533 46 1 0.000000676 0.000000009 -0.000000497 47 1 0.000001091 -0.000000111 -0.000000454 48 1 0.000000715 -0.000000058 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003195 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003364 RMS 0.000000465 Search for a local minimum. Step number 68 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -7.50D-11 DEPred=-1.93D-10 R= 3.88D-01 Trust test= 3.88D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00167 0.00218 0.00284 0.00349 0.00473 Eigenvalues --- 0.00657 0.00884 0.01031 0.01479 0.01568 Eigenvalues --- 0.01816 0.01871 0.01928 0.02025 0.02070 Eigenvalues --- 0.02121 0.02141 0.02151 0.02181 0.02198 Eigenvalues --- 0.02204 0.02209 0.02222 0.02237 0.02253 Eigenvalues --- 0.02263 0.02273 0.02304 0.02318 0.02463 Eigenvalues --- 0.02522 0.02978 0.03440 0.04426 0.04696 Eigenvalues --- 0.04789 0.05129 0.05280 0.05414 0.05580 Eigenvalues --- 0.05692 0.05761 0.06354 0.06757 0.06911 Eigenvalues --- 0.07670 0.08103 0.08798 0.09638 0.12549 Eigenvalues --- 0.14626 0.14832 0.15023 0.15562 0.15682 Eigenvalues --- 0.15844 0.15945 0.15964 0.15981 0.15999 Eigenvalues --- 0.16014 0.16051 0.16119 0.17378 0.18333 Eigenvalues --- 0.19366 0.19677 0.20038 0.20734 0.21403 Eigenvalues --- 0.22084 0.22377 0.22701 0.22975 0.23498 Eigenvalues --- 0.23750 0.23763 0.23883 0.24509 0.24995 Eigenvalues --- 0.25041 0.25530 0.25815 0.26107 0.26491 Eigenvalues --- 0.26732 0.27851 0.29342 0.29818 0.30765 Eigenvalues --- 0.32140 0.32787 0.33890 0.34450 0.34551 Eigenvalues --- 0.34673 0.34803 0.34843 0.35379 0.35415 Eigenvalues --- 0.35450 0.35516 0.35535 0.35634 0.35731 Eigenvalues --- 0.35986 0.36033 0.36558 0.36912 0.38048 Eigenvalues --- 0.38106 0.39284 0.40747 0.43050 0.43364 Eigenvalues --- 0.43586 0.44933 0.45144 0.45658 0.46125 Eigenvalues --- 0.46829 0.47342 0.47524 0.47827 0.48381 Eigenvalues --- 0.48950 0.49898 0.50436 0.51348 0.52750 Eigenvalues --- 0.53504 0.54212 0.55391 0.57312 0.58310 Eigenvalues --- 0.61101 0.64708 1.27286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.41172990D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67230886D-03 Quartic linear search produced a step of -0.37627. Iteration 1 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48962 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 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1.56256 A2 1.86338 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 -0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 -0.00000 0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 -0.00000 -0.00001 1.91589 A20 1.89999 0.00000 0.00000 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-0.00000 -0.00000 0.00408 D101 -3.10974 -0.00000 -0.00000 0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 -0.00000 0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 -0.00000 0.00000 0.00000 3.12784 D105 -0.02520 0.00000 0.00001 -0.00000 0.00001 -0.02520 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00001 -0.00000 0.00000 -3.13269 D108 -0.00007 -0.00000 -0.00000 -0.00000 -0.00001 -0.00008 D109 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D115 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13381 -0.00000 -0.00001 0.00000 -0.00001 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00785 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.241283D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989596 7.932640 6.655185 2 9 0 -2.048451 10.786332 2.831788 3 9 0 2.369586 9.510062 -0.033302 4 8 0 1.063256 8.401858 4.432472 5 7 0 1.116162 11.122821 5.115051 6 7 0 2.082059 10.826790 6.007291 7 7 0 2.796601 12.409247 4.554803 8 7 0 -0.504012 7.371630 6.474170 9 7 0 3.790344 4.335422 11.992561 10 6 0 3.063909 11.625416 5.630494 11 6 0 1.562603 12.059130 4.254257 12 6 0 -0.124545 10.393497 5.118208 13 6 0 -0.076258 9.167874 4.167953 14 6 0 -1.366551 8.305736 4.350764 15 6 0 -1.345558 7.084255 3.427059 16 6 0 -1.491314 7.859252 5.778575 17 6 0 -2.204458 7.262013 8.025254 18 6 0 -0.879873 7.033824 7.754586 19 6 0 3.001863 4.798016 11.275757 20 6 0 0.115777 6.469316 8.673836 21 6 0 -0.119563 6.404970 10.053561 22 6 0 0.820884 5.856430 10.908799 23 6 0 2.028334 5.364760 10.395353 24 6 0 2.278110 5.434447 9.019401 25 6 0 1.328994 5.981831 8.171417 26 6 0 0.036605 9.654007 2.730895 27 6 0 1.163760 9.344264 1.971469 28 6 0 1.277958 9.821957 0.674982 29 6 0 0.301317 10.612554 0.089014 30 6 0 -0.827799 10.929834 0.836444 31 6 0 -0.939400 10.449652 2.130142 32 1 0 4.007939 11.647172 6.157374 33 1 0 0.960241 12.445456 3.443384 34 1 0 0.944300 8.018617 5.319620 35 1 0 -2.230681 8.930544 4.106712 36 1 0 -2.751817 7.052545 8.932890 37 1 0 -1.038881 6.806149 10.468494 38 1 0 0.634316 5.812759 11.976570 39 1 0 3.215036 5.056886 8.623783 40 1 0 1.516973 6.032233 7.104689 41 1 0 1.949466 8.739789 2.406812 42 1 0 0.429804 10.968743 -0.926746 43 1 0 -1.624420 11.544390 0.431908 44 1 0 -0.941870 11.060909 4.837155 45 1 0 -0.279907 10.058404 6.145532 46 1 0 -0.449794 6.490521 3.621286 47 1 0 -2.227590 6.459933 3.592036 48 1 0 -1.333219 7.398125 2.380229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862888 0.000000 3 F 8.714640 5.418178 0.000000 4 O 4.646099 4.234456 4.783069 0.000000 5 N 5.422778 3.916796 5.538737 2.805772 0.000000 6 N 5.875165 5.210237 6.189120 3.065666 1.347844 7 N 7.611288 5.392324 5.444109 4.367907 2.189211 8 N 2.554531 5.226129 7.428166 2.772406 4.306229 9 N 9.348537 12.634299 13.168782 9.007101 10.025975 10 C 7.164602 5.888382 6.085672 3.978592 2.076536 11 C 6.596582 4.084500 5.052933 3.695503 1.347943 12 C 4.077577 3.013876 5.791304 2.418208 1.439193 13 C 4.024881 2.879980 4.873376 1.398300 2.478039 14 C 2.843208 2.987580 5.884654 2.433080 3.831967 15 C 3.720674 3.814941 5.626805 2.923921 5.021892 16 C 1.737435 4.190675 7.170052 2.938068 4.229667 17 C 1.715597 6.278316 9.534984 4.988516 5.865291 18 C 2.543126 6.299272 8.794427 4.084570 5.260342 19 C 8.189819 11.518082 12.267762 7.973483 9.028474 20 C 3.982412 7.579579 9.494211 4.756218 5.943133 21 C 4.703172 8.664350 10.843536 6.081388 6.940751 22 C 6.076482 9.888130 11.639462 6.962813 7.835150 23 C 6.764798 10.159780 11.227503 6.761013 7.865680 24 C 6.291201 9.254639 9.928264 5.596545 6.996547 25 C 4.975423 7.937379 8.991588 4.461710 5.984684 26 C 5.246051 2.374825 3.619987 2.348883 3.001177 27 C 6.417184 3.624639 2.345338 2.637189 3.612152 28 C 7.585800 4.080052 1.338132 4.022624 4.629540 29 C 7.818354 3.615856 2.346953 4.932885 5.117167 30 C 6.893061 2.343497 3.604925 4.785203 4.703478 31 C 5.569082 1.354863 4.063583 3.674890 3.686214 32 H 7.937952 6.962789 6.750993 4.709406 3.118294 33 H 6.803117 3.489838 4.763417 4.164084 2.137322 34 H 4.155318 4.775574 5.736691 0.973682 3.115681 35 H 2.840154 2.258891 6.215949 3.351962 4.126038 36 H 2.453375 7.187443 10.614177 6.052206 6.790015 37 H 4.428950 8.670661 11.367344 6.587779 7.206748 38 H 6.778184 10.749916 12.685355 7.987543 8.689613 39 H 7.116375 9.699384 9.771933 5.778069 7.315193 40 H 4.911493 7.319248 7.985810 3.600240 5.480274 41 H 6.564641 4.511350 2.593063 2.236708 3.702405 42 H 8.854146 4.505729 2.586262 5.975899 6.082609 43 H 7.323771 2.552230 4.506329 5.753574 5.442457 44 H 4.157461 2.306818 6.090338 3.354825 2.077633 45 H 3.481528 3.826032 6.745256 2.735472 2.035653 46 H 4.211275 4.651129 5.515664 2.569155 5.112902 47 H 3.483160 4.396339 6.601544 3.912426 5.936564 48 H 4.615684 3.492192 4.898589 3.310933 5.229922 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340953 6.321045 0.000000 9 N 8.993306 11.022451 7.623168 0.000000 10 C 1.320533 1.357555 5.615741 9.702970 0.000000 11 C 2.204910 1.317445 5.583151 11.157950 2.082320 12 C 2.418122 3.593573 3.333813 9.964103 3.456342 13 C 3.285346 4.348502 2.954336 9.976356 4.247256 14 C 4.581780 5.849126 2.474950 10.037630 5.682162 15 C 5.693217 6.839943 3.174219 10.358638 6.702288 16 C 4.650547 6.370737 1.302456 8.884081 5.912358 17 C 5.929084 7.971740 2.304212 7.761578 7.247748 18 C 5.119831 7.256049 1.376535 6.859499 6.414663 19 C 8.059088 10.155994 6.478417 1.161681 8.859246 20 C 5.473966 7.709477 2.456998 5.391649 6.673738 21 C 6.385291 8.648220 3.727503 4.830126 7.546594 22 C 7.093647 9.338958 4.870022 3.507948 8.134671 23 C 7.006551 9.182977 5.080943 2.591387 7.935497 24 C 6.179693 8.297548 4.239231 3.512035 7.101427 25 C 5.359493 7.519670 2.858688 4.834258 6.427773 26 C 4.036592 4.305296 4.417422 11.320617 4.632354 27 C 4.396478 4.328269 5.191057 11.506942 4.711973 28 C 5.485416 4.904423 6.542943 12.825823 5.567692 29 C 6.184088 5.421976 7.205718 13.902163 6.274218 30 C 5.934269 5.399179 6.674549 13.757633 6.213867 31 C 4.929882 4.865871 5.341757 12.530826 5.446225 32 H 2.098706 2.148565 6.224013 9.357268 1.081327 33 H 3.232983 2.146807 6.088795 12.119017 3.143459 34 H 3.106964 4.826344 1.961934 8.135972 4.195043 35 H 5.080126 6.129905 3.319104 10.934098 6.133264 36 H 6.794881 8.868306 3.346602 7.716490 8.101829 37 H 6.768172 9.004298 4.069457 5.634597 7.966458 38 H 7.928982 10.162271 5.831147 3.484722 8.942180 39 H 6.435951 8.413614 4.879569 3.492872 7.219987 40 H 4.950897 6.986106 2.505179 5.651431 5.987484 41 H 4.163725 4.335485 4.943159 10.708588 4.467769 42 H 7.129584 6.141999 8.281594 14.906464 7.096980 43 H 6.733337 6.106690 7.428066 14.660750 7.000878 44 H 3.250874 3.984208 4.059842 10.900728 4.122417 45 H 2.487652 4.185903 2.716060 9.138228 3.728524 46 H 5.559364 6.814826 2.986342 9.628160 6.538362 47 H 6.593632 7.846258 3.479743 10.549782 7.670560 48 H 6.047764 6.848031 4.177157 11.314945 6.911508 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324556 1.551601 0.000000 14 C 4.762061 2.547606 1.562549 0.000000 15 C 5.821601 3.911769 2.549807 1.531563 0.000000 16 C 5.411925 2.954072 2.511768 1.501186 2.480220 17 C 7.171018 4.752173 4.800033 3.910668 4.681101 18 C 6.593307 4.336867 4.250165 3.666145 4.352803 19 C 10.202780 8.888152 8.893333 8.907450 9.258996 20 C 7.271314 5.300890 5.255670 4.925310 5.481087 21 C 8.272312 6.345556 6.501992 6.139201 6.773110 22 C 9.127243 7.416856 7.563698 7.334289 7.885268 23 C 9.096404 7.600746 7.594307 7.530713 7.930758 24 C 8.191763 6.751609 6.558816 6.582098 6.864919 25 C 7.234105 5.558565 5.305970 5.221483 5.556752 26 C 3.230158 2.504412 1.521249 2.531927 2.999774 27 C 3.569411 3.558453 2.528498 3.625198 3.677371 28 C 4.230505 4.694245 3.802969 4.775325 4.685272 29 C 4.586139 5.051944 4.343663 5.125008 5.128707 30 C 4.320969 4.372154 3.842951 4.418890 4.665602 31 C 3.655448 3.097690 2.557469 3.116087 3.629443 32 H 3.125897 4.441733 5.175459 6.581351 7.545513 33 H 1.081482 2.862226 3.513101 4.834727 5.836048 34 H 4.224103 2.612097 1.920590 2.522132 3.114203 35 H 4.919230 2.756659 2.168321 1.093923 2.157349 36 H 8.097513 5.711070 5.859852 4.948265 5.682671 37 H 8.542732 6.506200 6.797147 6.307357 7.053595 38 H 9.975620 8.282279 8.528552 8.268695 8.867397 39 H 8.417524 7.205641 6.898352 7.057241 7.205218 40 H 6.667123 5.065699 4.582035 4.589949 4.777635 41 H 3.818474 3.793144 2.718168 3.868245 3.826079 42 H 5.414329 6.097514 5.427263 6.178237 6.098916 43 H 5.003241 5.053275 4.690700 5.090463 5.379731 44 H 2.758369 1.091994 2.186481 2.829825 4.238527 45 H 3.312804 1.091704 2.178379 2.733831 4.167885 46 H 5.954813 4.192825 2.758005 2.160459 1.092079 47 H 6.793755 4.714332 3.506117 2.173487 1.093150 48 H 5.798511 4.234345 2.812102 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739579 10.265870 6.742927 27 C 4.873268 7.233877 6.554313 10.517451 7.367857 28 C 6.129253 8.526842 7.908901 11.856993 8.750573 29 C 6.570032 8.971563 8.541869 12.893605 9.534150 30 C 5.856056 8.187007 7.939918 12.698219 9.067043 31 C 4.508420 6.820100 6.580715 11.450626 7.731520 32 H 6.688319 7.830229 6.908312 8.609355 6.949224 33 H 5.700572 7.607690 7.159487 11.135423 7.986551 34 H 2.483596 4.219903 3.197887 7.076822 3.786496 35 H 2.118834 4.259067 4.327726 9.790430 5.694043 36 H 3.491324 1.080408 2.211996 6.608840 2.937747 37 H 4.827945 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648539 2.669479 3.407052 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677764 4.596303 2.148631 41 H 4.897255 7.141835 6.286030 9.762341 6.913252 42 H 7.636816 10.040791 9.621038 13.913822 10.607291 43 H 6.494984 8.736939 8.632565 13.583266 9.834329 44 H 3.382125 5.117589 4.973195 9.809815 6.076304 45 H 2.537407 3.880342 3.478088 8.047416 4.407997 46 H 2.759000 4.803018 4.190980 8.565596 5.084150 47 H 2.698361 4.505252 4.412768 9.441860 5.596083 48 H 3.433131 5.713483 5.405733 10.231517 6.524704 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012620 9.050680 9.006028 7.897743 6.689875 27 C 8.695205 9.599918 9.356590 8.136448 7.054970 28 C 10.079019 10.984777 10.719855 9.480500 8.422927 29 C 10.824653 11.830402 11.693698 10.510581 9.371497 30 C 10.292291 11.397803 11.423672 10.334734 9.106937 31 C 8.933766 10.062858 10.147773 9.108597 7.848824 32 H 7.726399 8.140397 7.832498 7.055598 6.582492 33 H 9.019308 9.958269 9.980329 9.054446 8.016778 34 H 5.113303 5.994098 5.829336 4.705886 3.525511 35 H 6.797085 8.064156 8.390532 7.529037 6.155324 36 H 2.933261 4.254304 5.276103 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258634 9.048273 8.672591 7.399975 6.420435 42 H 11.903654 12.898403 12.733807 11.531284 10.414144 43 H 11.011560 12.169537 12.280093 11.238602 9.978212 44 H 7.040232 8.188942 8.494810 7.714696 6.486228 45 H 5.352195 6.446475 6.739381 6.015276 4.828169 46 H 6.441315 7.424590 7.300441 6.139739 4.911877 47 H 6.796920 7.949367 8.099224 7.128061 5.817955 48 H 7.831944 8.930481 8.926188 7.808735 6.529251 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611147 5.560085 6.390683 7.185713 7.225734 33 H 3.025382 3.438801 3.827237 3.878854 3.505757 34 H 3.193729 3.607716 4.993598 5.873770 5.631553 35 H 2.748974 4.031459 4.988180 5.038063 4.081653 36 H 7.280635 8.309339 9.596967 10.010467 9.180831 37 H 8.314891 9.137455 10.505985 11.136358 10.479777 38 H 10.029703 10.623271 12.008906 12.824309 12.346037 39 H 8.121704 8.175734 9.467925 10.592332 10.558347 40 H 5.868459 6.119172 7.467280 8.466219 8.293091 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715349 3.948760 4.877123 4.928629 4.004482 45 H 3.453037 4.474033 5.692958 6.109527 5.407956 46 H 3.322202 3.670055 4.771195 5.480171 5.254116 47 H 4.008772 4.737812 5.665799 5.992562 5.434401 48 H 2.662402 3.192091 3.949819 4.272462 3.887375 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052290 4.158300 0.000000 34 H 4.430692 4.822254 4.808058 0.000000 35 H 2.807477 7.106734 4.793392 3.518986 0.000000 36 H 7.816814 8.631825 8.543860 5.258355 5.204849 37 H 9.100172 8.215331 9.227700 5.649247 6.812174 38 H 10.996795 8.904199 10.812685 7.019749 8.936635 39 H 9.407903 7.081225 9.301162 4.984535 8.066287 40 H 7.091790 6.215293 7.405710 2.731327 5.606513 41 H 3.368342 5.172708 3.973037 3.164633 4.516601 42 H 3.389504 7.965430 4.643283 6.927123 6.047159 43 H 2.133472 8.032122 4.069567 6.551269 4.550157 44 H 2.775169 5.156287 2.734520 3.611918 2.594809 45 H 4.087953 4.572740 3.812819 2.518242 3.038811 46 H 4.258867 7.272839 6.122182 2.676362 3.059560 47 H 4.440094 8.507070 6.783131 3.933819 2.523652 48 H 3.086982 7.800590 5.644981 3.769897 2.476790 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956054 2.478379 0.000000 41 H 8.218185 8.812486 10.093433 7.335951 5.439482 42 H 11.075727 12.220299 13.896818 11.572388 9.489732 43 H 9.680619 11.114263 13.085591 11.515852 9.207510 44 H 6.009820 7.058638 8.999927 8.225978 6.039471 45 H 4.786950 5.462710 7.270647 6.585707 4.512074 46 H 5.816212 6.879746 8.452539 6.364846 4.026450 47 H 5.399142 6.987029 8.883116 7.543819 5.152031 48 H 6.713361 8.115239 9.923424 8.071554 5.684170 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433283 5.925583 4.483952 0.000000 45 H 4.548283 7.165858 6.054863 1.776250 0.000000 46 H 3.505796 6.443040 6.090441 4.754884 4.373839 47 H 4.904111 6.914514 6.016804 4.936839 4.823153 48 H 3.546378 5.176258 4.590454 4.427824 4.729065 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5091774292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4717620172 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000050 -0.000005 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000000754 -0.000000710 2 9 0.000000065 -0.000000358 -0.000000293 3 9 0.000000730 0.000000834 0.000000445 4 8 -0.000000021 0.000000046 -0.000000086 5 7 -0.000000991 0.000000331 0.000000753 6 7 -0.000000567 0.000000574 0.000000500 7 7 -0.000000834 0.000000477 0.000001036 8 7 -0.000000034 -0.000000491 -0.000000251 9 7 0.000000054 0.000000249 0.000000467 10 6 -0.000000414 0.000000601 0.000000408 11 6 -0.000000362 0.000000362 0.000000256 12 6 -0.000000080 0.000000006 -0.000000076 13 6 0.000000255 -0.000000003 0.000000091 14 6 0.000000118 -0.000000592 -0.000000269 15 6 0.000000801 -0.000000203 -0.000000400 16 6 -0.000000180 -0.000000111 -0.000000373 17 6 -0.000000263 -0.000000841 -0.000000640 18 6 0.000000156 -0.000000383 -0.000000104 19 6 -0.000000749 0.000000278 -0.000000097 20 6 -0.000000002 -0.000000385 -0.000000098 21 6 -0.000000244 -0.000000462 -0.000000354 22 6 -0.000000382 -0.000000263 -0.000000137 23 6 0.000000085 0.000000028 0.000000058 24 6 -0.000000013 0.000000245 0.000000116 25 6 0.000000093 0.000000030 0.000000135 26 6 0.000000177 0.000000034 0.000000078 27 6 0.000000468 0.000000378 0.000000129 28 6 0.000000639 0.000000541 0.000000367 29 6 0.000000500 0.000000390 0.000000117 30 6 0.000000216 0.000000066 -0.000000027 31 6 -0.000000025 -0.000000208 -0.000000045 32 1 -0.000000894 0.000000774 0.000000865 33 1 -0.000000505 0.000000383 0.000000515 34 1 0.000000145 0.000000305 -0.000000040 35 1 0.000000175 -0.000000554 -0.000000452 36 1 -0.000000376 -0.000000998 -0.000000597 37 1 -0.000000525 -0.000000701 -0.000000323 38 1 -0.000000583 -0.000000407 -0.000000141 39 1 0.000000149 0.000000449 0.000000282 40 1 0.000000249 0.000000149 0.000000077 41 1 0.000000467 0.000000613 0.000000285 42 1 0.000000571 0.000000501 0.000000170 43 1 0.000000213 -0.000000058 -0.000000148 44 1 -0.000000484 -0.000000241 -0.000000112 45 1 -0.000000479 -0.000000038 0.000000020 46 1 0.000000630 -0.000000046 -0.000000314 47 1 0.000000827 -0.000000390 -0.000000689 48 1 0.000000846 -0.000000157 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001036 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000108 Search for a local minimum. Step number 69 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -7.91D-11 DEPred=-1.24D-10 R= 6.37D-01 Trust test= 6.37D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00230 0.00272 0.00366 0.00390 0.00566 Eigenvalues --- 0.00763 0.00950 0.01057 0.01502 0.01594 Eigenvalues --- 0.01821 0.01925 0.02004 0.02027 0.02074 Eigenvalues --- 0.02129 0.02142 0.02155 0.02183 0.02199 Eigenvalues --- 0.02209 0.02211 0.02225 0.02237 0.02259 Eigenvalues --- 0.02274 0.02277 0.02315 0.02329 0.02464 Eigenvalues --- 0.02523 0.03038 0.03527 0.04539 0.04780 Eigenvalues --- 0.04957 0.05250 0.05310 0.05433 0.05590 Eigenvalues --- 0.05707 0.05850 0.06498 0.07029 0.07076 Eigenvalues --- 0.07974 0.08176 0.08899 0.09824 0.12608 Eigenvalues --- 0.14903 0.14944 0.15091 0.15590 0.15699 Eigenvalues --- 0.15849 0.15944 0.15958 0.15980 0.16002 Eigenvalues --- 0.16019 0.16058 0.16135 0.17541 0.18547 Eigenvalues --- 0.19454 0.19846 0.20284 0.21357 0.21481 Eigenvalues --- 0.22104 0.22394 0.22684 0.23382 0.23611 Eigenvalues --- 0.23747 0.23933 0.24032 0.24568 0.25003 Eigenvalues --- 0.25078 0.25630 0.25913 0.26369 0.26656 Eigenvalues --- 0.27228 0.28176 0.29563 0.30516 0.31417 Eigenvalues --- 0.32588 0.33599 0.34020 0.34478 0.34567 Eigenvalues --- 0.34796 0.34847 0.34971 0.35391 0.35456 Eigenvalues --- 0.35464 0.35539 0.35582 0.35673 0.35791 Eigenvalues --- 0.36022 0.36420 0.36678 0.37110 0.38223 Eigenvalues --- 0.39655 0.40055 0.40746 0.43260 0.43740 Eigenvalues --- 0.43995 0.45355 0.45531 0.46072 0.46296 Eigenvalues --- 0.46868 0.47515 0.47747 0.47916 0.48249 Eigenvalues --- 0.49252 0.50509 0.50570 0.52253 0.52784 Eigenvalues --- 0.53756 0.54445 0.55691 0.57505 0.58597 Eigenvalues --- 0.61428 0.64878 1.28652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.24599348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29953267D-03 Quartic linear search produced a step of -0.25176. Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 -0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89424 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 -0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A25 1.90543 0.00000 -0.00000 0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 0.00000 2.11808 A49 2.09056 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A50 2.07454 0.00000 -0.00000 0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 0.00000 2.09466 A58 2.09832 0.00000 -0.00000 0.00000 0.00000 2.09832 A59 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 0.00000 -0.00000 2.08444 A82 2.05299 0.00000 -0.00000 0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 -0.00000 0.00000 2.14572 A84 3.13963 0.00000 -0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 -0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 -0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 -0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 -0.00000 -0.00000 -0.00000 -0.00000 1.17169 D6 -0.94569 -0.00000 -0.00000 -0.00000 -0.00001 -0.94570 D7 -3.04305 0.00000 -0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 -0.00000 -0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 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-0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.726519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932659 6.655192 2 9 0 -2.048456 10.786326 2.831782 3 9 0 2.369582 9.510058 -0.033307 4 8 0 1.063258 8.401867 4.432471 5 7 0 1.116162 11.122830 5.115052 6 7 0 2.082059 10.826787 6.007288 7 7 0 2.796609 12.409245 4.554805 8 7 0 -0.504010 7.371632 6.474174 9 7 0 3.790341 4.335408 11.992558 10 6 0 3.063914 11.625407 5.630492 11 6 0 1.562608 12.059138 4.254260 12 6 0 -0.124546 10.393507 5.118202 13 6 0 -0.076257 9.167880 4.167952 14 6 0 -1.366547 8.305739 4.350767 15 6 0 -1.345551 7.084255 3.427067 16 6 0 -1.491309 7.859260 5.778580 17 6 0 -2.204454 7.262026 8.025260 18 6 0 -0.879871 7.033829 7.754591 19 6 0 3.001859 4.798004 11.275756 20 6 0 0.115776 6.469316 8.673839 21 6 0 -0.119573 6.404944 10.053562 22 6 0 0.820872 5.856401 10.908798 23 6 0 2.028332 5.364752 10.395354 24 6 0 2.278118 5.434464 9.019405 25 6 0 1.329003 5.981852 8.171422 26 6 0 0.036603 9.654008 2.730892 27 6 0 1.163759 9.344265 1.971466 28 6 0 1.277953 9.821952 0.674976 29 6 0 0.301309 10.612542 0.089005 30 6 0 -0.827808 10.929821 0.836435 31 6 0 -0.939405 10.449646 2.130136 32 1 0 4.007946 11.647154 6.157370 33 1 0 0.960247 12.445475 3.443391 34 1 0 0.944306 8.018631 5.319622 35 1 0 -2.230680 8.930543 4.106713 36 1 0 -2.751815 7.052564 8.932896 37 1 0 -1.038899 6.806105 10.468495 38 1 0 0.634296 5.812709 11.976566 39 1 0 3.215051 5.056920 8.623788 40 1 0 1.516990 6.032273 7.104697 41 1 0 1.949468 8.739795 2.406811 42 1 0 0.429793 10.968727 -0.926756 43 1 0 -1.624432 11.544373 0.431897 44 1 0 -0.941868 11.060920 4.837139 45 1 0 -0.279919 10.058421 6.145527 46 1 0 -0.449797 6.490512 3.621309 47 1 0 -2.227593 6.459942 3.592031 48 1 0 -1.333194 7.398122 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422768 3.916805 5.538745 2.805772 0.000000 6 N 5.875149 5.210243 6.189122 3.065655 1.347844 7 N 7.611277 5.392341 5.444117 4.367900 2.189211 8 N 2.554530 5.226133 7.428169 2.772411 4.306234 9 N 9.348537 12.634307 13.168788 9.007107 10.025987 10 C 7.164587 5.888392 6.085673 3.978579 2.076536 11 C 6.596575 4.084517 5.052944 3.695503 1.347943 12 C 4.077571 3.013877 5.791304 2.418210 1.439193 13 C 4.024878 2.879980 4.873376 1.398299 2.478041 14 C 2.843207 2.987578 5.884654 2.433079 3.831968 15 C 3.720677 3.814939 5.626803 2.923919 5.021893 16 C 1.737434 4.190674 7.170052 2.938069 4.229665 17 C 1.715597 6.278315 9.534986 4.988518 5.865288 18 C 2.543125 6.299275 8.794430 4.084576 5.260346 19 C 8.189819 11.518090 12.267768 7.973491 9.028486 20 C 3.982412 7.579585 9.494216 4.756226 5.943141 21 C 4.703172 8.664364 10.843549 6.081403 6.940776 22 C 6.076482 9.888144 11.639475 6.962827 7.835175 23 C 6.764798 10.159788 11.227510 6.761021 7.865692 24 C 6.291202 9.254639 9.928263 5.596546 6.996543 25 C 4.975424 7.937377 8.991586 4.461709 5.984676 26 C 5.246047 2.374825 3.619987 2.348882 3.001184 27 C 6.417182 3.624639 2.345338 2.637188 3.612159 28 C 7.585797 4.080052 1.338132 4.022624 4.629550 29 C 7.818349 3.615856 2.346953 4.932884 5.117179 30 C 6.893055 2.343497 3.604925 4.785202 4.703492 31 C 5.569076 1.354863 4.063583 3.674889 3.686226 32 H 7.937934 6.962799 6.750992 4.709390 3.118294 33 H 6.803115 3.489862 4.763437 4.164091 2.137323 34 H 4.155318 4.775574 5.736690 0.973682 3.115676 35 H 2.840152 2.258890 6.215948 3.351962 4.126042 36 H 2.453374 7.187440 10.614178 6.052209 6.790011 37 H 4.428950 8.670684 11.367363 6.587800 7.206785 38 H 6.778183 10.749935 12.685372 7.987560 8.689646 39 H 7.116376 9.699378 9.771926 5.778064 7.315178 40 H 4.911494 7.319237 7.985800 3.600228 5.480248 41 H 6.564640 4.511351 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586262 5.975898 6.082622 43 H 7.323764 2.552230 4.506329 5.753574 5.442471 44 H 4.157463 2.306815 6.090330 3.354825 2.077632 45 H 3.481514 3.826026 6.745261 2.735481 2.035653 46 H 4.211268 4.651137 5.515684 2.569163 5.112911 47 H 3.483172 4.396324 6.601537 3.912430 5.936565 48 H 4.615693 3.492193 4.898572 3.310915 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340948 6.321045 0.000000 9 N 8.993313 11.022455 7.623167 0.000000 10 C 1.320533 1.357555 5.615735 9.702972 0.000000 11 C 2.204910 1.317445 5.583157 11.157960 2.082320 12 C 2.418121 3.593573 3.333824 9.964119 3.456341 13 C 3.285339 4.348501 2.954342 9.976363 4.247250 14 C 4.581772 5.849125 2.474951 10.037629 5.682155 15 C 5.693206 6.839942 3.174214 10.358629 6.702278 16 C 4.650536 6.370733 1.302456 8.884081 5.912348 17 C 5.929075 7.971735 2.304212 7.761580 7.247738 18 C 5.119827 7.256048 1.376536 6.859499 6.414657 19 C 8.059096 10.155999 6.478417 1.161681 8.859250 20 C 5.473967 7.709479 2.456998 5.391649 6.673736 21 C 6.385312 8.648241 3.727506 4.830126 7.546614 22 C 7.093669 9.338979 4.870024 3.507948 8.134690 23 C 7.006557 9.182981 5.080943 2.591387 7.935499 24 C 6.179679 8.297533 4.239229 3.512034 7.101407 25 C 5.359474 7.519652 2.858685 4.834257 6.427749 26 C 4.036592 4.305302 4.417427 11.320623 4.632355 27 C 4.396477 4.328273 5.191061 11.506949 4.711971 28 C 5.485420 4.904434 6.542947 12.825830 5.567696 29 C 6.184096 5.421995 7.205721 13.902170 6.274230 30 C 5.934279 5.399201 6.674552 13.757640 6.213881 31 C 4.929888 4.865887 5.341760 12.530833 5.446235 32 H 2.098706 2.148565 6.224002 9.357265 1.081327 33 H 3.232983 2.146807 6.088807 12.119029 3.143459 34 H 3.106945 4.826330 1.961942 8.135977 4.195023 35 H 5.080123 6.129910 3.319106 10.934099 6.133264 36 H 6.794872 8.868299 3.346603 7.716494 8.101819 37 H 6.768208 9.004334 4.069463 5.634597 7.966494 38 H 7.929015 10.162304 5.831150 3.484723 8.942212 39 H 6.435924 8.413585 4.879564 3.492871 7.219951 40 H 4.950856 6.986068 2.505171 5.651430 5.987438 41 H 4.163719 4.335481 4.943164 10.708594 4.467759 42 H 7.129593 6.142021 8.281596 14.906471 7.096994 43 H 6.733349 6.106716 7.428069 14.660758 7.000895 44 H 3.250877 3.984207 4.059859 10.900750 4.122420 45 H 2.487657 4.185904 2.716074 9.138253 3.728528 46 H 5.559359 6.814834 2.986327 9.628139 6.538358 47 H 6.593626 7.846257 3.479750 10.549788 7.670554 48 H 6.047744 6.848020 4.177149 11.314927 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954073 2.511769 1.501186 2.480220 17 C 7.171017 4.752176 4.800034 3.910668 4.681100 18 C 6.593311 4.336876 4.250170 3.666146 4.352800 19 C 10.202791 8.888169 8.893340 8.907450 9.258988 20 C 7.271321 5.300904 5.255677 4.925311 5.481081 21 C 8.272337 6.345584 6.502007 6.139205 6.773103 22 C 9.127267 7.416883 7.563712 7.334292 7.885260 23 C 9.096414 7.600763 7.594314 7.530713 7.930750 24 C 8.191756 6.751613 6.558816 6.582096 6.864913 25 C 7.234096 5.558566 5.305969 5.221479 5.556747 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569421 3.558453 2.528498 3.625198 3.677370 28 C 4.230520 4.694245 3.802969 4.775324 4.685271 29 C 4.586160 5.051945 4.343663 5.125007 5.128705 30 C 4.320992 4.372155 3.842951 4.418888 4.665598 31 C 3.655467 3.097691 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175451 6.581341 7.545497 33 H 1.081481 2.862226 3.513111 4.834740 5.836064 34 H 4.224097 2.612097 1.920590 2.522133 3.114204 35 H 4.919239 2.756660 2.168322 1.093923 2.157348 36 H 8.097510 5.711071 5.859852 4.948265 5.682670 37 H 8.542770 6.506238 6.797169 6.307365 7.053588 38 H 9.975653 8.282313 8.528570 8.268699 8.867388 39 H 8.417506 7.205637 6.898346 7.057236 7.205213 40 H 6.667097 5.065686 4.582024 4.589942 4.777633 41 H 3.818477 3.793144 2.718168 3.868246 3.826079 42 H 5.414350 6.097515 5.427263 6.178235 6.098913 43 H 5.003265 5.053276 4.690700 5.090461 5.379727 44 H 2.758367 1.091995 2.186480 2.829829 4.238529 45 H 3.312803 1.091704 2.178380 2.733828 4.167884 46 H 5.954830 4.192833 2.758016 2.160460 1.092078 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798509 4.234339 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613837 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719339 3.032380 2.501763 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268149 1.429709 2.800276 24 C 5.530928 4.941838 3.759071 2.453570 2.421994 25 C 4.147833 3.761055 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739583 10.265877 6.742934 27 C 4.873268 7.233879 6.554317 10.517458 7.367863 28 C 6.129253 8.526843 7.908905 11.857000 8.750579 29 C 6.570031 8.971563 8.541872 12.893612 9.534156 30 C 5.856055 8.187006 7.939921 12.698227 9.067048 31 C 4.508419 6.820100 6.580718 11.450634 7.731526 32 H 6.688306 7.830216 6.908302 8.609353 6.949217 33 H 5.700579 7.607693 7.159496 11.135436 7.986563 34 H 2.483599 4.219908 3.197895 7.076829 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608843 2.937749 37 H 4.827951 2.745138 2.728081 4.583871 2.160438 38 H 6.864518 5.076598 4.648539 2.669479 3.407052 39 H 6.172370 5.881477 4.629477 2.673093 3.406299 40 H 3.761161 4.026025 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762348 6.913259 42 H 7.636815 10.040791 9.621040 13.913830 10.607296 43 H 6.494982 8.736937 8.632567 13.583275 9.834334 44 H 3.382133 5.117601 4.973212 9.809838 6.076324 45 H 2.537405 3.880343 3.478101 8.047442 4.408017 46 H 2.758992 4.803003 4.190964 8.565576 5.084131 47 H 2.698370 4.505262 4.412777 9.441866 5.596091 48 H 3.433132 5.713485 5.405729 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012634 9.050693 9.006036 7.897742 6.689872 27 C 8.695219 9.599931 9.356597 8.136448 7.054969 28 C 10.079032 10.984791 10.719862 9.480499 8.422925 29 C 10.824667 11.830416 11.693705 10.510580 9.371494 30 C 10.292305 11.397817 11.423680 10.334734 9.106935 31 C 8.933780 10.062872 10.147780 9.108597 7.848822 32 H 7.726416 8.140414 7.832494 7.055570 6.582461 33 H 9.019334 9.958294 9.980342 9.054445 8.016774 34 H 5.113317 5.994111 5.829343 4.705886 3.525511 35 H 6.797091 8.064161 8.390534 7.529035 6.155322 36 H 2.933258 4.254303 5.276106 5.284502 4.287114 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258648 9.048286 8.672598 7.399975 6.420434 42 H 11.903667 12.898417 12.733815 11.531283 10.414142 43 H 11.011574 12.169552 12.280100 11.238601 9.978209 44 H 7.040267 8.188976 8.494833 7.714705 6.486234 45 H 5.352228 6.446509 6.739405 6.015289 4.828177 46 H 6.441293 7.424568 7.300421 6.139723 4.911863 47 H 6.796922 7.949370 8.099230 7.128072 5.817969 48 H 7.831936 8.930469 8.926173 7.808719 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611145 5.560080 6.390685 7.185724 7.225747 33 H 3.025402 3.438820 3.827261 3.878884 3.505790 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748974 4.031459 4.988179 5.038061 4.081651 36 H 7.280635 8.309340 9.596967 10.010466 9.180828 37 H 8.314912 9.137476 10.506005 11.136379 10.479798 38 H 10.029721 10.623288 12.008924 12.824328 12.346056 39 H 8.121698 8.175727 9.467919 10.592325 10.558340 40 H 5.868448 6.119161 7.467270 8.466208 8.293080 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715342 3.948753 4.877114 4.928621 4.004475 45 H 3.453037 4.474037 5.692961 6.109527 5.407954 46 H 3.322218 3.670075 4.771214 5.480188 5.254129 47 H 4.008765 4.737807 5.665790 5.992547 5.434384 48 H 2.662391 3.192074 3.949804 4.272451 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490680 0.000000 33 H 3.052319 4.158300 0.000000 34 H 4.430691 4.822229 4.808060 0.000000 35 H 2.807476 7.106731 4.793407 3.518987 0.000000 36 H 7.816812 8.631812 8.543861 5.258360 5.204847 37 H 9.100194 8.215364 9.227739 5.649267 6.812184 38 H 10.996814 8.904230 10.812719 7.019766 8.936642 39 H 9.407897 7.081179 9.301150 4.984529 8.066282 40 H 7.091779 6.215238 7.405692 2.731315 5.606506 41 H 3.368342 5.172694 3.973049 3.164632 4.516601 42 H 3.389503 7.965443 4.643313 6.927122 6.047157 43 H 2.133472 8.032140 4.069600 6.551268 4.550155 44 H 2.775163 5.156291 2.734513 3.611920 2.594815 45 H 4.087951 4.572745 3.812817 2.518251 3.038806 46 H 4.258879 7.272829 6.122210 2.676366 3.059560 47 H 4.440079 8.507060 6.783142 3.933830 2.523643 48 H 3.086975 7.800564 5.644992 3.769884 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313630 0.000000 38 H 4.718784 2.461848 0.000000 39 H 6.299336 4.955672 4.297980 0.000000 40 H 4.754577 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812505 10.093450 7.335944 5.439472 42 H 11.075726 12.220320 13.896836 11.572382 9.489722 43 H 9.680616 11.114285 13.085610 11.515846 9.207499 44 H 6.009830 7.058686 8.999969 8.225978 6.039462 45 H 4.786949 5.462753 7.270687 6.585713 4.512068 46 H 5.816197 6.879724 8.452515 6.364833 4.026442 47 H 5.399153 6.987029 8.883116 7.543833 5.152050 48 H 6.713364 8.115234 9.923412 8.071537 5.684156 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925574 4.483946 0.000000 45 H 4.548289 7.165858 6.054860 1.776249 0.000000 46 H 3.505817 6.443056 6.090453 4.754893 4.373843 47 H 4.904112 6.914498 6.016784 4.936839 4.823155 48 H 3.546359 5.176247 4.590451 4.427821 4.729058 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087267940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713114092 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000029 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000000824 -0.000000679 2 9 0.000000030 -0.000000382 -0.000000312 3 9 0.000000781 0.000000836 0.000000406 4 8 0.000000197 0.000000197 0.000000113 5 7 -0.000000474 0.000000315 0.000000237 6 7 -0.000000590 0.000000329 0.000000496 7 7 -0.000000797 0.000000597 0.000000636 8 7 0.000000054 -0.000000137 -0.000000284 9 7 -0.000000131 0.000000259 0.000000391 10 6 -0.000000724 0.000000603 0.000000753 11 6 -0.000000538 0.000000365 0.000000523 12 6 -0.000000432 -0.000000014 0.000000036 13 6 -0.000000018 -0.000000072 -0.000000059 14 6 0.000000227 -0.000000389 -0.000000293 15 6 0.000000683 -0.000000272 -0.000000428 16 6 0.000000105 -0.000000436 -0.000000335 17 6 -0.000000129 -0.000000761 -0.000000547 18 6 0.000000003 -0.000000500 -0.000000277 19 6 -0.000000218 0.000000173 0.000000198 20 6 -0.000000093 -0.000000305 -0.000000184 21 6 -0.000000308 -0.000000393 -0.000000367 22 6 -0.000000493 -0.000000217 -0.000000084 23 6 -0.000000148 0.000000038 0.000000060 24 6 0.000000034 0.000000200 -0.000000039 25 6 0.000000004 0.000000046 0.000000037 26 6 0.000000261 0.000000139 -0.000000059 27 6 0.000000385 0.000000417 0.000000267 28 6 0.000000585 0.000000526 0.000000323 29 6 0.000000441 0.000000397 0.000000128 30 6 0.000000238 0.000000064 0.000000039 31 6 0.000000131 -0.000000031 -0.000000040 32 1 -0.000000824 0.000000785 0.000000877 33 1 -0.000000502 0.000000264 0.000000457 34 1 0.000000147 0.000000121 0.000000095 35 1 0.000000213 -0.000000440 -0.000000429 36 1 -0.000000297 -0.000000953 -0.000000638 37 1 -0.000000479 -0.000000666 -0.000000354 38 1 -0.000000531 -0.000000401 -0.000000096 39 1 0.000000232 0.000000396 0.000000275 40 1 0.000000266 0.000000127 0.000000066 41 1 0.000000488 0.000000600 0.000000294 42 1 0.000000597 0.000000494 0.000000158 43 1 0.000000222 -0.000000072 -0.000000131 44 1 -0.000000448 -0.000000229 -0.000000005 45 1 -0.000000434 -0.000000204 0.000000036 46 1 0.000000753 -0.000000001 -0.000000314 47 1 0.000000849 -0.000000425 -0.000000600 48 1 0.000000786 -0.000000162 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000953 RMS 0.000000408 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 0.000000037 Search for a local minimum. Step number 70 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 26 27 29 30 31 35 36 38 39 40 41 43 44 45 46 47 48 49 51 52 53 54 55 56 59 61 62 63 64 66 67 68 69 70 DE= 4.09D-12 DEPred=-1.73D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00215 0.00254 0.00290 0.00419 0.00533 Eigenvalues --- 0.00774 0.00920 0.01046 0.01518 0.01604 Eigenvalues --- 0.01822 0.01931 0.02012 0.02073 0.02112 Eigenvalues --- 0.02142 0.02145 0.02161 0.02184 0.02199 Eigenvalues --- 0.02208 0.02223 0.02233 0.02250 0.02260 Eigenvalues --- 0.02271 0.02280 0.02315 0.02361 0.02457 Eigenvalues --- 0.02536 0.03053 0.03533 0.04524 0.04779 Eigenvalues --- 0.04990 0.05216 0.05260 0.05363 0.05586 Eigenvalues --- 0.05653 0.05811 0.06475 0.06888 0.07158 Eigenvalues --- 0.08067 0.08147 0.08777 0.09906 0.12771 Eigenvalues --- 0.14631 0.14891 0.15098 0.15555 0.15679 Eigenvalues --- 0.15833 0.15936 0.15951 0.15971 0.16001 Eigenvalues --- 0.16022 0.16066 0.16075 0.17349 0.18619 Eigenvalues --- 0.19520 0.19846 0.20292 0.21342 0.21592 Eigenvalues --- 0.22094 0.22396 0.22621 0.23347 0.23573 Eigenvalues --- 0.23767 0.23877 0.23954 0.24578 0.25004 Eigenvalues --- 0.25052 0.25577 0.25903 0.26201 0.26624 Eigenvalues --- 0.27225 0.28748 0.29977 0.30525 0.31248 Eigenvalues --- 0.33118 0.33569 0.34019 0.34465 0.34540 Eigenvalues --- 0.34748 0.34868 0.34999 0.35393 0.35418 Eigenvalues --- 0.35445 0.35534 0.35554 0.35602 0.35796 Eigenvalues --- 0.35978 0.36402 0.36933 0.37320 0.38321 Eigenvalues --- 0.39736 0.40243 0.40690 0.43212 0.43567 Eigenvalues --- 0.44090 0.45419 0.45508 0.46091 0.46464 Eigenvalues --- 0.47189 0.47356 0.47800 0.47974 0.48123 Eigenvalues --- 0.49064 0.49972 0.51402 0.52401 0.52755 Eigenvalues --- 0.53469 0.54583 0.55616 0.57440 0.58782 Eigenvalues --- 0.61546 0.65639 1.27456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.55165793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15060048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.821444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932652 6.655188 2 9 0 -2.048454 10.786325 2.831785 3 9 0 2.369584 9.510061 -0.033305 4 8 0 1.063259 8.401864 4.432470 5 7 0 1.116161 11.122830 5.115052 6 7 0 2.082064 10.826787 6.007282 7 7 0 2.796601 12.409254 4.554803 8 7 0 -0.504009 7.371631 6.474173 9 7 0 3.790338 4.335408 11.992562 10 6 0 3.063914 11.625413 5.630485 11 6 0 1.562599 12.059145 4.254262 12 6 0 -0.124545 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305737 4.350766 15 6 0 -1.345550 7.084255 3.427064 16 6 0 -1.491309 7.859257 5.778578 17 6 0 -2.204455 7.262021 8.025257 18 6 0 -0.879871 7.033827 7.754589 19 6 0 3.001857 4.798004 11.275759 20 6 0 0.115776 6.469315 8.673839 21 6 0 -0.119568 6.404959 10.053563 22 6 0 0.820877 5.856416 10.908800 23 6 0 2.028330 5.364752 10.395356 24 6 0 2.278111 5.434449 9.019405 25 6 0 1.328997 5.981836 8.171421 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163760 9.344266 1.971467 28 6 0 1.277955 9.821955 0.674978 29 6 0 0.301311 10.612546 0.089008 30 6 0 -0.827807 10.929824 0.836439 31 6 0 -0.939404 10.449647 2.130138 32 1 0 4.007948 11.647161 6.157357 33 1 0 0.960233 12.445483 3.443399 34 1 0 0.944307 8.018627 5.319621 35 1 0 -2.230678 8.930542 4.106712 36 1 0 -2.751816 7.052555 8.932893 37 1 0 -1.038889 6.806132 10.468496 38 1 0 0.634306 5.812737 11.976570 39 1 0 3.215039 5.056893 8.623788 40 1 0 1.516979 6.032246 7.104695 41 1 0 1.949470 8.739796 2.406811 42 1 0 0.429795 10.968732 -0.926752 43 1 0 -1.624430 11.544376 0.431901 44 1 0 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6.278313 9.534986 4.988519 5.865291 18 C 2.543125 6.299273 8.794430 4.084575 5.260347 19 C 8.189819 11.518088 12.267771 7.973492 9.028488 20 C 3.982412 7.579583 9.494216 4.756225 5.943142 21 C 4.703172 8.664356 10.843544 6.081397 6.940766 22 C 6.076482 9.888137 11.639471 6.962823 7.835167 23 C 6.764797 10.159785 11.227511 6.761022 7.865693 24 C 6.291201 9.254642 9.928270 5.596551 6.996555 25 C 4.975423 7.937380 8.991592 4.461715 5.984690 26 C 5.246047 2.374825 3.619987 2.348882 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612158 28 C 7.585797 4.080052 1.338132 4.022623 4.629547 29 C 7.818349 3.615856 2.346953 4.932884 5.117176 30 C 6.893054 2.343497 3.604925 4.785202 4.703487 31 C 5.569076 1.354863 4.063583 3.674889 3.686222 32 H 7.937944 6.962793 6.750980 4.709393 3.118294 33 H 6.803112 3.489853 4.763449 4.164101 2.137322 34 H 4.155320 4.775574 5.736689 0.973682 3.115680 35 H 2.840152 2.258888 6.215947 3.351961 4.126041 36 H 2.453374 7.187439 10.614178 6.052209 6.790014 37 H 4.428950 8.670670 11.367354 6.587791 7.206766 38 H 6.778183 10.749925 12.685366 7.987554 8.689632 39 H 7.116375 9.699385 9.771937 5.778073 7.315198 40 H 4.911493 7.319245 7.985811 3.600241 5.480273 41 H 6.564640 4.511350 2.593063 2.236707 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323764 2.552230 4.506329 5.753573 5.442466 44 H 4.157460 2.306816 6.090333 3.354826 2.077632 45 H 3.481519 3.826029 6.745259 2.735479 2.035653 46 H 4.211270 4.651134 5.515679 2.569160 5.112911 47 H 3.483170 4.396326 6.601537 3.912428 5.936566 48 H 4.615691 3.492192 4.898574 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340952 6.321049 0.000000 9 N 8.993318 11.022466 7.623167 0.000000 10 C 1.320533 1.357555 5.615741 9.702983 0.000000 11 C 2.204910 1.317445 5.583159 11.157966 2.082320 12 C 2.418122 3.593573 3.333821 9.964116 3.456341 13 C 3.285339 4.348503 2.954341 9.976363 4.247250 14 C 4.581774 5.849126 2.474951 10.037630 5.682156 15 C 5.693207 6.839944 3.174216 10.358632 6.702279 16 C 4.650541 6.370736 1.302456 8.884081 5.912353 17 C 5.929083 7.971740 2.304212 7.761579 7.247747 18 C 5.119833 7.256053 1.376536 6.859498 6.414664 19 C 8.059101 10.156009 6.478417 1.161681 8.859260 20 C 5.473973 7.709485 2.456998 5.391649 6.673744 21 C 6.385307 8.648235 3.727504 4.830126 7.546610 22 C 7.093664 9.338976 4.870023 3.507948 8.134688 23 C 7.006562 9.182990 5.080943 2.591387 7.935509 24 C 6.179695 8.297555 4.239230 3.512034 7.101429 25 C 5.359492 7.519673 2.858687 4.834257 6.427771 26 C 4.036587 4.305300 4.417426 11.320623 4.632350 27 C 4.396470 4.328273 5.191060 11.506950 4.711966 28 C 5.485411 4.904431 6.542946 12.825831 5.567688 29 C 6.184088 5.421988 7.205720 13.902171 6.274220 30 C 5.934272 5.399192 6.674551 13.757640 6.213872 31 C 4.929883 4.865880 5.341759 12.530833 5.446228 32 H 2.098706 2.148565 6.224009 9.357280 1.081327 33 H 3.232983 2.146807 6.088807 12.119034 3.143459 34 H 3.106949 4.826339 1.961942 8.135978 4.195029 35 H 5.080124 6.129907 3.319106 10.934099 6.133263 36 H 6.794882 8.868305 3.346603 7.716491 8.101829 37 H 6.768193 9.004317 4.069459 5.634597 7.966480 38 H 7.929004 10.162293 5.831148 3.484723 8.942203 39 H 6.435947 8.413617 4.879567 3.492871 7.219983 40 H 4.950885 6.986102 2.505176 5.651430 5.987472 41 H 4.163713 4.335484 4.943163 10.708596 4.467755 42 H 7.129584 6.142013 8.281595 14.906472 7.096983 43 H 6.733342 6.106705 7.428068 14.660757 7.000886 44 H 3.250878 3.984206 4.059852 10.900744 4.122420 45 H 2.487658 4.185904 2.716070 9.138246 3.728529 46 H 5.559359 6.814836 2.986331 9.628145 6.538359 47 H 6.593627 7.846258 3.479750 10.549787 7.670555 48 H 6.047745 6.848022 4.177151 11.314932 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171018 4.752175 4.800034 3.910668 4.681101 18 C 6.593313 4.336873 4.250169 3.666146 4.352801 19 C 10.202796 8.888165 8.893340 8.907450 9.258991 20 C 7.271324 5.300900 5.255676 4.925311 5.481083 21 C 8.272327 6.345571 6.502000 6.139203 6.773106 22 C 9.127260 7.416872 7.563706 7.334290 7.885263 23 C 9.096418 7.600759 7.594313 7.530713 7.930753 24 C 8.191772 6.751617 6.558820 6.582098 6.864915 25 C 7.234112 5.558572 5.305973 5.221482 5.556748 26 C 3.230170 2.504412 1.521249 2.531927 2.999772 27 C 3.569424 3.558453 2.528498 3.625197 3.677370 28 C 4.230521 4.694245 3.802969 4.775324 4.685270 29 C 4.586157 5.051945 4.343663 5.125007 5.128704 30 C 4.320986 4.372155 3.842951 4.418888 4.665597 31 C 3.655462 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862226 3.513115 4.834740 5.836066 34 H 4.224104 2.612097 1.920590 2.522133 3.114204 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682671 37 H 8.542750 6.506218 6.797157 6.307360 7.053592 38 H 9.975639 8.282297 8.528562 8.268697 8.867392 39 H 8.417532 7.205647 6.898354 7.057239 7.205214 40 H 6.667125 5.065700 4.582035 4.589946 4.777632 41 H 3.818484 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097515 5.427263 6.178235 6.098912 43 H 5.003257 5.053277 4.690700 5.090460 5.379726 44 H 2.758365 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265877 6.742932 27 C 4.873268 7.233878 6.554316 10.517459 7.367863 28 C 6.129253 8.526843 7.908904 11.857001 8.750578 29 C 6.570030 8.971562 8.541871 12.893613 9.534155 30 C 5.856054 8.187005 7.939919 12.698227 9.067046 31 C 4.508418 6.820099 6.580716 11.450633 7.731524 32 H 6.688312 7.830227 6.908312 8.609367 6.949228 33 H 5.700578 7.607691 7.159495 11.135441 7.986563 34 H 2.483600 4.219908 3.197894 7.076829 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762350 6.913259 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494981 8.736936 8.632565 13.583274 9.834333 44 H 3.382129 5.117595 4.973205 9.809831 6.076317 45 H 2.537406 3.880343 3.478097 8.047434 4.408011 46 H 2.758995 4.803007 4.190969 8.565582 5.084137 47 H 2.698369 4.505261 4.412776 9.441866 5.596091 48 H 3.433132 5.713485 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006035 7.897747 6.689877 27 C 8.695213 9.599927 9.356597 8.136453 7.054974 28 C 10.079027 10.984786 10.719863 9.480505 8.422931 29 C 10.824661 11.830411 11.693705 10.510586 9.371500 30 C 10.292298 11.397811 11.423679 10.334738 9.106939 31 C 8.933773 10.062866 10.147779 9.108601 7.848826 32 H 7.726415 8.140415 7.832507 7.055596 6.582486 33 H 9.019322 9.958285 9.980345 9.054460 8.016789 34 H 5.113313 5.994107 5.829343 4.705891 3.525516 35 H 6.797088 8.064158 8.390534 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048283 8.672599 7.399981 6.420440 42 H 11.903661 12.898412 12.733815 11.531288 10.414147 43 H 11.011566 12.169545 12.280099 11.238605 9.978213 44 H 7.040250 8.188961 8.494826 7.714706 6.486237 45 H 5.352213 6.446494 6.739398 6.015290 4.828180 46 H 6.441300 7.424575 7.300427 6.139727 4.911866 47 H 6.796925 7.949372 8.099230 7.128069 5.817965 48 H 7.831939 8.930473 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390674 7.185712 7.225737 33 H 3.025407 3.438830 3.827270 3.878888 3.505788 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596967 10.010465 9.180828 37 H 8.314900 9.137466 10.505995 11.136367 10.479786 38 H 10.029713 10.623281 12.008917 12.824320 12.346047 39 H 8.121706 8.175737 9.467929 10.592335 10.558349 40 H 5.868459 6.119172 7.467281 8.466219 8.293089 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670070 4.771209 5.480183 5.254125 47 H 4.008766 4.737807 5.665790 5.992548 5.434385 48 H 2.662392 3.192077 3.949806 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822235 4.808068 0.000000 35 H 2.807474 7.106731 4.793403 3.518987 0.000000 36 H 7.816811 8.631825 8.543859 5.258361 5.204848 37 H 9.100181 8.215353 9.227716 5.649259 6.812178 38 H 10.996805 8.904224 10.812704 7.019760 8.936639 39 H 9.407905 7.081216 9.301174 4.984537 8.066286 40 H 7.091788 6.215275 7.405719 2.731328 5.606511 41 H 3.368342 5.172688 3.973062 3.164632 4.516601 42 H 3.389503 7.965429 4.643316 6.927122 6.047156 43 H 2.133472 8.032129 4.069594 6.551268 4.550153 44 H 2.775165 5.156291 2.734511 3.611919 2.594812 45 H 4.087953 4.572746 3.812816 2.518249 3.038809 46 H 4.258875 7.272829 6.122212 2.676366 3.059560 47 H 4.440080 8.507062 6.783143 3.933829 2.523645 48 H 3.086975 7.800565 5.644996 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812496 10.093444 7.335955 5.439484 42 H 11.075725 12.220309 13.896829 11.572392 9.489732 43 H 9.680615 11.114272 13.085601 11.515854 9.207508 44 H 6.009825 7.058661 8.999949 8.225985 6.039473 45 H 4.786950 5.462731 7.270668 6.585718 4.512080 46 H 5.816201 6.879731 8.452523 6.364835 4.026441 47 H 5.399151 6.987034 8.883120 7.543827 5.152041 48 H 6.713364 8.115236 9.923416 8.071541 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443052 6.090449 4.754890 4.373843 47 H 4.904111 6.914499 6.016786 4.936838 4.823156 48 H 3.546362 5.176247 4.590449 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086644112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712490272 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000013 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000776 -0.000000686 2 9 0.000000085 -0.000000393 -0.000000345 3 9 0.000000835 0.000000828 0.000000373 4 8 0.000000264 0.000000263 0.000000171 5 7 -0.000000427 0.000000497 0.000000067 6 7 -0.000000455 0.000000172 0.000000730 7 7 -0.000001099 0.000000604 0.000000487 8 7 -0.000000121 -0.000000259 -0.000000137 9 7 -0.000000001 0.000000172 0.000000508 10 6 -0.000000764 0.000000543 0.000000828 11 6 -0.000000410 0.000000485 0.000000375 12 6 -0.000000502 -0.000000190 0.000000087 13 6 -0.000000038 -0.000000054 -0.000000089 14 6 0.000000203 -0.000000305 -0.000000275 15 6 0.000000690 -0.000000239 -0.000000401 16 6 0.000000242 -0.000000455 -0.000000398 17 6 0.000000066 -0.000000823 -0.000000530 18 6 0.000000051 -0.000000489 -0.000000261 19 6 -0.000000468 0.000000349 -0.000000029 20 6 -0.000000049 -0.000000275 -0.000000272 21 6 -0.000000355 -0.000000408 -0.000000487 22 6 -0.000000447 -0.000000261 -0.000000060 23 6 -0.000000029 -0.000000040 0.000000038 24 6 0.000000002 0.000000234 -0.000000011 25 6 -0.000000063 0.000000083 0.000000106 26 6 0.000000186 0.000000221 -0.000000042 27 6 0.000000416 0.000000420 0.000000281 28 6 0.000000522 0.000000564 0.000000279 29 6 0.000000379 0.000000429 0.000000149 30 6 0.000000250 0.000000037 0.000000100 31 6 0.000000104 0.000000031 -0.000000110 32 1 -0.000000777 0.000000774 0.000000909 33 1 -0.000000437 0.000000195 0.000000518 34 1 0.000000119 0.000000149 0.000000088 35 1 0.000000195 -0.000000497 -0.000000404 36 1 -0.000000305 -0.000000937 -0.000000648 37 1 -0.000000496 -0.000000695 -0.000000340 38 1 -0.000000552 -0.000000422 -0.000000093 39 1 0.000000200 0.000000442 0.000000299 40 1 0.000000278 0.000000142 0.000000151 41 1 0.000000507 0.000000582 0.000000293 42 1 0.000000603 0.000000471 0.000000183 43 1 0.000000270 -0.000000116 -0.000000122 44 1 -0.000000431 -0.000000239 -0.000000041 45 1 -0.000000450 -0.000000191 0.000000011 46 1 0.000000743 -0.000000025 -0.000000304 47 1 0.000000824 -0.000000427 -0.000000611 48 1 0.000000798 -0.000000170 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001099 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000061 Search for a local minimum. Step number 71 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 59 60 61 62 63 64 66 67 68 69 71 DE= -2.73D-11 DEPred=-3.82D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00153 0.00280 0.00288 0.00452 Eigenvalues --- 0.00671 0.00866 0.00975 0.01191 0.01522 Eigenvalues --- 0.01598 0.01721 0.01816 0.01880 0.02023 Eigenvalues --- 0.02068 0.02131 0.02142 0.02155 0.02191 Eigenvalues --- 0.02196 0.02200 0.02208 0.02219 0.02237 Eigenvalues --- 0.02244 0.02272 0.02282 0.02311 0.02350 Eigenvalues --- 0.02512 0.02887 0.03036 0.03226 0.04374 Eigenvalues --- 0.04578 0.04773 0.05214 0.05301 0.05467 Eigenvalues --- 0.05615 0.05707 0.06088 0.06473 0.07205 Eigenvalues --- 0.07764 0.08114 0.08758 0.09768 0.12604 Eigenvalues --- 0.14099 0.14597 0.15044 0.15412 0.15473 Eigenvalues --- 0.15809 0.15903 0.15929 0.15981 0.15998 Eigenvalues --- 0.16019 0.16036 0.16089 0.16996 0.18126 Eigenvalues --- 0.18764 0.19448 0.19748 0.20522 0.21000 Eigenvalues --- 0.22043 0.22236 0.22633 0.22768 0.23124 Eigenvalues --- 0.23473 0.23650 0.23795 0.24425 0.24860 Eigenvalues --- 0.25016 0.25169 0.25484 0.25792 0.26600 Eigenvalues --- 0.27083 0.28081 0.29038 0.29577 0.30491 Eigenvalues --- 0.31766 0.33704 0.33949 0.34410 0.34522 Eigenvalues --- 0.34629 0.34886 0.34921 0.35319 0.35400 Eigenvalues --- 0.35473 0.35522 0.35557 0.35581 0.35730 Eigenvalues --- 0.35970 0.36238 0.36983 0.37564 0.38313 Eigenvalues --- 0.39396 0.40068 0.40522 0.41938 0.42953 Eigenvalues --- 0.43821 0.45149 0.45507 0.46187 0.46451 Eigenvalues --- 0.47128 0.47601 0.47698 0.47981 0.48102 Eigenvalues --- 0.48986 0.50756 0.51360 0.52666 0.53300 Eigenvalues --- 0.54723 0.56438 0.57338 0.58812 0.61249 Eigenvalues --- 0.64206 1.02555 1.40319 Eigenvalue 1 is 5.47D-06 Eigenvector: D33 D36 D35 D30 D38 1 0.22469 0.22064 0.21160 0.20773 0.20754 D55 D61 D54 D60 D58 1 0.20007 0.19916 0.19742 0.19650 0.19557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.83330401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 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A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 0.00000 0.00000 -0.00000 -0.00000 0.00647 D86 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 -0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00996 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00602 D96 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 0.00000 0.00000 -0.00000 -0.00000 -0.00014 D98 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.896078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989598 7.932637 6.655184 2 9 0 -2.048446 10.786336 2.831793 3 9 0 2.369580 9.510054 -0.033306 4 8 0 1.063255 8.401849 4.432465 5 7 0 1.116172 11.122822 5.115048 6 7 0 2.082086 10.826774 6.007267 7 7 0 2.796605 12.409249 4.554787 8 7 0 -0.504012 7.371630 6.474174 9 7 0 3.790346 4.335440 11.992571 10 6 0 3.063931 11.625401 5.630461 11 6 0 1.562598 12.059145 4.254262 12 6 0 -0.124533 10.393495 5.118211 13 6 0 -0.076254 9.167873 4.167954 14 6 0 -1.366550 8.305741 4.350768 15 6 0 -1.345566 7.084261 3.427062 16 6 0 -1.491312 7.859255 5.778578 17 6 0 -2.204462 7.262006 8.025251 18 6 0 -0.879876 7.033819 7.754588 19 6 0 3.001862 4.798027 11.275765 20 6 0 0.115772 6.469312 8.673840 21 6 0 -0.119585 6.404928 10.053560 22 6 0 0.820862 5.856394 10.908799 23 6 0 2.028332 5.364766 10.395360 24 6 0 2.278126 5.434489 9.019413 25 6 0 1.329009 5.981869 8.171428 26 6 0 0.036606 9.654007 2.730896 27 6 0 1.163759 9.344260 1.971467 28 6 0 1.277954 9.821952 0.674980 29 6 0 0.301313 10.612549 0.089012 30 6 0 -0.827801 10.929831 0.836445 31 6 0 -0.939399 10.449653 2.130144 32 1 0 4.007972 11.647146 6.157322 33 1 0 0.960221 12.445490 3.443410 34 1 0 0.944300 8.018609 5.319614 35 1 0 -2.230679 8.930554 4.106718 36 1 0 -2.751826 7.052539 8.932885 37 1 0 -1.038919 6.806073 10.468491 38 1 0 0.634280 5.812694 11.976566 39 1 0 3.215066 5.056960 8.623800 40 1 0 1.517002 6.032298 7.104705 41 1 0 1.949466 8.739785 2.406809 42 1 0 0.429797 10.968737 -0.926747 43 1 0 -1.624421 11.544390 0.431911 44 1 0 -0.941860 11.060908 4.837160 45 1 0 -0.279893 10.058405 6.145537 46 1 0 -0.449822 6.490505 3.621306 47 1 0 -2.227617 6.459959 3.592018 48 1 0 -1.333200 7.398133 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862888 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646100 4.234455 4.783066 0.000000 5 N 5.422789 3.916795 5.538737 2.805782 0.000000 6 N 5.875185 5.210236 6.189098 3.065662 1.347846 7 N 7.611298 5.392316 5.444106 4.367920 2.189210 8 N 2.554531 5.226129 7.428168 2.772409 4.306235 9 N 9.348538 12.634294 13.168786 9.007103 10.025970 10 C 7.164619 5.888376 6.085645 3.978591 2.076536 11 C 6.596588 4.084495 5.052952 3.695526 1.347943 12 C 4.077585 3.013879 5.791304 2.418211 1.439193 13 C 4.024884 2.879980 4.873375 1.398299 2.478042 14 C 2.843206 2.987577 5.884653 2.433077 3.831968 15 C 3.720665 3.814937 5.626805 2.923917 5.021895 16 C 1.737435 4.190674 7.170051 2.938067 4.229671 17 C 1.715596 6.278316 9.534985 4.988520 5.865304 18 C 2.543126 6.299274 8.794431 4.084577 5.260354 19 C 8.189820 11.518078 12.267766 7.973487 9.028471 20 C 3.982413 7.579581 9.494217 4.756225 5.943143 21 C 4.703172 8.664361 10.843552 6.081407 6.940786 22 C 6.076482 9.888139 11.639477 6.962830 7.835178 23 C 6.764799 10.159778 11.227508 6.761018 7.865681 24 C 6.291203 9.254627 9.928259 5.596537 6.996523 25 C 4.975425 7.937368 8.991582 4.461700 5.984660 26 C 5.246051 2.374824 3.619987 2.348882 3.001177 27 C 6.417184 3.624638 2.345338 2.637186 3.612153 28 C 7.585799 4.080051 1.338132 4.022622 4.629541 29 C 7.818351 3.615856 2.346953 4.932882 5.117168 30 C 6.893058 2.343497 3.604925 4.785201 4.703480 31 C 5.569081 1.354863 4.063583 3.674888 3.686215 32 H 7.937974 6.962782 6.750953 4.709400 3.118294 33 H 6.803117 3.489834 4.763469 4.164118 2.137322 34 H 4.155320 4.775573 5.736688 0.973682 3.115690 35 H 2.840153 2.258887 6.215948 3.351960 4.126037 36 H 2.453371 7.187441 10.614177 6.052211 6.790028 37 H 4.428951 8.670685 11.367371 6.587810 7.206808 38 H 6.778182 10.749930 12.685376 7.987565 8.689655 39 H 7.116377 9.699363 9.771918 5.778050 7.315147 40 H 4.911497 7.319226 7.985792 3.600212 5.480222 41 H 6.564642 4.511350 2.593063 2.236706 3.702405 42 H 8.854143 4.505728 2.586262 5.975897 6.082610 43 H 7.323768 2.552230 4.506329 5.753573 5.442457 44 H 4.157465 2.306819 6.090339 3.354826 2.077631 45 H 3.481541 3.826037 6.745257 2.735477 2.035654 46 H 4.211249 4.651139 5.515695 2.569166 5.112921 47 H 3.483156 4.396315 6.601536 3.912432 5.936568 48 H 4.615686 3.492192 4.898567 3.310906 5.229909 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321054 0.000000 9 N 8.993299 11.022456 7.623167 0.000000 10 C 1.320533 1.357555 5.615749 9.702971 0.000000 11 C 2.204910 1.317445 5.583160 11.157952 2.082320 12 C 2.418123 3.593572 3.333813 9.964092 3.456342 13 C 3.285339 4.348503 2.954339 9.976354 4.247250 14 C 4.581778 5.849125 2.474952 10.037631 5.682158 15 C 5.693212 6.839945 3.174222 10.358646 6.702282 16 C 4.650553 6.370742 1.302456 8.884080 5.912363 17 C 5.929109 7.971757 2.304211 7.761581 7.247773 18 C 5.119850 7.256066 1.376536 6.859499 6.414683 19 C 8.059086 10.156002 6.478416 1.161681 8.859252 20 C 5.473982 7.709495 2.456998 5.391649 6.673758 21 C 6.385340 8.648268 3.727507 4.830125 7.546650 22 C 7.093686 9.339001 4.870024 3.507948 8.134719 23 C 7.006554 9.182989 5.080943 2.591387 7.935508 24 C 6.179660 8.297529 4.239228 3.512034 7.101400 25 C 5.359461 7.519651 2.858684 4.834257 6.427746 26 C 4.036580 4.305291 4.417424 11.320615 4.632340 27 C 4.396459 4.328266 5.191059 11.506944 4.711952 28 C 5.485397 4.904418 6.542945 12.825825 5.567669 29 C 6.184075 5.421970 7.205719 13.902163 6.274200 30 C 5.934261 5.399172 6.674550 13.757631 6.213854 31 C 4.929875 4.865864 5.341758 12.530824 5.446214 32 H 2.098705 2.148565 6.224021 9.357271 1.081327 33 H 3.232983 2.146806 6.088806 12.119021 3.143459 34 H 3.106962 4.826356 1.961937 8.135973 4.195046 35 H 5.080126 6.129900 3.319106 10.934097 6.133261 36 H 6.794909 8.868324 3.346602 7.716497 8.101858 37 H 6.768252 9.004372 4.069466 5.634594 7.966545 38 H 7.929040 10.162332 5.831150 3.484722 8.942249 39 H 6.435888 8.413568 4.879563 3.492872 7.219926 40 H 4.950828 6.986055 2.505171 5.651429 5.987419 41 H 4.163701 4.335484 4.943162 10.708591 4.467745 42 H 7.129570 6.141993 8.281595 14.906465 7.096961 43 H 6.733332 6.106681 7.428067 14.660747 7.000866 44 H 3.250880 3.984204 4.059839 10.900715 4.122420 45 H 2.487660 4.185904 2.716062 9.138215 3.728530 46 H 5.559370 6.814852 2.986331 9.628157 6.538373 47 H 6.593636 7.846259 3.479767 10.549822 7.670562 48 H 6.047738 6.848011 4.177153 11.314939 6.911479 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324565 1.551602 0.000000 14 C 4.762065 2.547605 1.562548 0.000000 15 C 5.821610 3.911769 2.549807 1.531563 0.000000 16 C 5.411930 2.954073 2.511769 1.501186 2.480219 17 C 7.171029 4.752180 4.800036 3.910666 4.681094 18 C 6.593320 4.336872 4.250170 3.666147 4.352803 19 C 10.202785 8.888143 8.893331 8.907451 9.259003 20 C 7.271327 5.300892 5.255674 4.925312 5.481090 21 C 8.272349 6.345578 6.502008 6.139206 6.773109 22 C 9.127275 7.416871 7.563710 7.334293 7.885269 23 C 9.096412 7.600741 7.594307 7.530715 7.930765 24 C 8.191746 6.751584 6.558805 6.582097 6.864931 25 C 7.234088 5.558540 5.305958 5.221481 5.556764 26 C 3.230168 2.504413 1.521249 2.531927 2.999773 27 C 3.569429 3.558453 2.528497 3.625198 3.677372 28 C 4.230522 4.694245 3.802968 4.775324 4.685271 29 C 4.586151 5.051947 4.343663 5.125006 5.128703 30 C 4.320976 4.372157 3.842950 4.418887 4.665596 31 C 3.655452 3.097693 2.557469 3.116085 3.629439 32 H 3.125897 4.441733 5.175450 6.581346 7.545503 33 H 1.081481 2.862225 3.513120 4.834737 5.836069 34 H 4.224121 2.612097 1.920589 2.522130 3.114201 35 H 4.919228 2.756658 2.168321 1.093923 2.157348 36 H 8.097522 5.711076 5.859854 4.948262 5.682663 37 H 8.542792 6.506243 6.797175 6.307367 7.053591 38 H 9.975665 8.282305 8.528570 8.268700 8.867395 39 H 8.417488 7.205601 6.898330 7.057237 7.205234 40 H 6.667082 5.065653 4.582009 4.589945 4.777654 41 H 3.818494 3.793143 2.718167 3.868246 3.826083 42 H 5.414341 6.097517 5.427263 6.178234 6.098912 43 H 5.003242 5.053279 4.690700 5.090460 5.379725 44 H 2.758362 1.091995 2.186479 2.829820 4.238522 45 H 3.312801 1.091705 2.178382 2.733835 4.167889 46 H 5.954848 4.192836 2.758021 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798505 4.234335 2.812088 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227064 1.371078 0.000000 19 C 7.731675 6.613838 5.697837 0.000000 20 C 3.591267 2.536241 1.467994 4.229980 0.000000 21 C 4.719340 3.032380 2.501763 3.717439 1.401131 22 C 5.973003 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208982 4.268149 1.429709 2.800276 24 C 5.530928 4.941839 3.759071 2.453570 2.421994 25 C 4.147833 3.761055 2.481839 3.719789 1.400701 26 C 3.852796 6.226898 5.739583 10.265870 6.742932 27 C 4.873268 7.233879 6.554317 10.517453 7.367863 28 C 6.129252 8.526842 7.908905 11.856995 8.750578 29 C 6.570030 8.971562 8.541871 12.893606 9.534154 30 C 5.856054 8.187006 7.939920 12.698218 9.067045 31 C 4.508419 6.820100 6.580717 11.450625 7.731523 32 H 6.688325 7.830259 6.908336 8.609364 6.949248 33 H 5.700577 7.607693 7.159497 11.135429 7.986563 34 H 2.483596 4.219908 3.197894 7.076825 3.786503 35 H 2.118835 4.259066 4.327728 9.790429 5.694044 36 H 3.491323 1.080408 2.211996 6.608846 2.937750 37 H 4.827953 2.745138 2.728082 4.583869 2.160438 38 H 6.864518 5.076598 4.648539 2.669479 3.407051 39 H 6.172369 5.881478 4.629477 2.673093 3.406299 40 H 3.761162 4.026026 2.677764 4.596301 2.148631 41 H 4.897255 7.141837 6.286035 9.762345 6.913259 42 H 7.636814 10.040790 9.621040 13.913824 10.607295 43 H 6.494982 8.736937 8.632566 13.583265 9.834331 44 H 3.382122 5.117592 4.973196 9.809805 6.076302 45 H 2.537412 3.880354 3.478096 8.047406 4.407999 46 H 2.758985 4.802990 4.190961 8.565591 5.084136 47 H 2.698373 4.505260 4.412789 9.441898 5.596112 48 H 3.433130 5.713481 5.405731 10.231511 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786962 2.411585 1.385470 0.000000 26 C 8.012635 9.050692 9.006030 7.897733 6.689865 27 C 8.695221 9.599932 9.356593 8.136440 7.054962 28 C 10.079035 10.984791 10.719859 9.480493 8.422920 29 C 10.824668 11.830415 11.693700 10.510573 9.371488 30 C 10.292304 11.397814 11.423673 10.334725 9.106928 31 C 8.933779 10.062869 10.147773 9.108587 7.848814 32 H 7.726464 8.140455 7.832512 7.055568 6.582464 33 H 9.019338 9.958295 9.980337 9.054436 8.016767 34 H 5.113322 5.994114 5.829340 4.705877 3.525500 35 H 6.797090 8.064159 8.390533 7.529034 6.155321 36 H 2.933258 4.254304 5.276109 5.284504 4.287116 37 H 1.085477 2.134139 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871736 39 H 3.870547 3.404781 2.154416 1.084848 2.148793 40 H 3.393084 3.871264 3.396391 2.145412 1.084335 41 H 8.258652 9.048288 8.672596 7.399968 6.420428 42 H 11.903669 12.898416 12.733810 11.531276 10.414136 43 H 11.011572 12.169548 12.280093 11.238592 9.978202 44 H 7.040250 8.188953 8.494803 7.714671 6.486203 45 H 5.352218 6.446490 6.739373 6.015249 4.828141 46 H 6.441294 7.424574 7.300435 6.139742 4.911879 47 H 6.796937 7.949390 8.099260 7.128108 5.818002 48 H 7.831939 8.930475 8.926183 7.808731 6.529250 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611127 5.560055 6.390650 7.185687 7.225716 33 H 3.025413 3.438847 3.827286 3.878894 3.505783 34 H 3.193728 3.607714 4.993596 5.873768 5.631551 35 H 2.748973 4.031458 4.988179 5.038060 4.081649 36 H 7.280635 8.309339 9.596967 10.010464 9.180828 37 H 8.314918 9.137483 10.506012 11.136384 10.479802 38 H 10.029721 10.623291 12.008926 12.824328 12.346054 39 H 8.121685 8.175716 9.467908 10.592314 10.558328 40 H 5.868437 6.119150 7.467261 8.466200 8.293070 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715348 3.948760 4.877123 4.928631 4.004486 45 H 3.453039 4.474035 5.692960 6.109530 5.407961 46 H 3.322226 3.670086 4.771225 5.480196 5.254135 47 H 4.008763 4.737806 5.665787 5.992540 5.434374 48 H 2.662386 3.192069 3.949799 4.272445 3.887364 31 32 33 34 35 31 C 0.000000 32 H 6.490657 0.000000 33 H 3.052309 4.158300 0.000000 34 H 4.430690 4.822253 4.808084 0.000000 35 H 2.807474 7.106730 4.793391 3.518984 0.000000 36 H 7.816812 8.631861 8.543860 5.258361 5.204845 37 H 9.100198 8.215429 9.227748 5.649277 6.812185 38 H 10.996812 8.904281 10.812722 7.019770 8.936640 39 H 9.407884 7.081155 9.301137 4.984515 8.066281 40 H 7.091769 6.215222 7.405681 2.731294 5.606507 41 H 3.368342 5.172673 3.973084 3.164631 4.516602 42 H 3.389503 7.965401 4.643321 6.927121 6.047156 43 H 2.133471 8.032107 4.069580 6.551267 4.550153 44 H 2.775171 5.156292 2.734505 3.611917 2.594804 45 H 4.087958 4.572748 3.812813 2.518246 3.038815 46 H 4.258885 7.272843 6.122231 2.676365 3.059561 47 H 4.440072 8.507071 6.783139 3.933832 2.523640 48 H 3.086972 7.800553 5.644992 3.769875 2.476799 36 37 38 39 40 36 H 0.000000 37 H 2.313629 0.000000 38 H 4.718784 2.461847 0.000000 39 H 6.299339 4.955671 4.297980 0.000000 40 H 4.754580 4.294941 4.956052 2.478377 0.000000 41 H 8.218187 8.812514 10.093454 7.335933 5.439461 42 H 11.075725 12.220325 13.896837 11.572372 9.489714 43 H 9.680615 11.114287 13.085607 11.515834 9.207490 44 H 6.009822 7.058677 8.999949 8.225939 6.039427 45 H 4.786961 5.462757 7.270672 6.585665 4.512026 46 H 5.816182 6.879721 8.452519 6.364857 4.026465 47 H 5.399148 6.987036 8.883133 7.543874 5.152090 48 H 6.713359 8.115236 9.923417 8.071551 5.684170 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925586 4.483956 0.000000 45 H 4.548283 7.165861 6.054868 1.776250 0.000000 46 H 3.505830 6.443065 6.090458 4.754891 4.373846 47 H 4.904115 6.914490 6.016773 4.936829 4.823163 48 H 3.546354 5.176243 4.590448 4.427816 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735364 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088886692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714732787 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000004 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000000635 -0.000001136 2 9 -0.000000247 -0.000000247 -0.000000141 3 9 0.000000613 0.000000933 0.000000469 4 8 0.000000462 0.000000040 0.000000635 5 7 -0.000000364 0.000000336 0.000001448 6 7 -0.000001341 -0.000000088 -0.000000507 7 7 -0.000000217 0.000001338 0.000001064 8 7 -0.000000269 -0.000000242 -0.000000341 9 7 -0.000000524 0.000000411 -0.000000029 10 6 -0.000000587 0.000000870 0.000000688 11 6 -0.000000510 -0.000000415 0.000000060 12 6 -0.000000320 0.000000258 0.000000308 13 6 -0.000000028 -0.000000218 0.000000142 14 6 0.000000122 -0.000000459 -0.000000370 15 6 0.000000657 -0.000000309 -0.000000477 16 6 -0.000000420 -0.000000290 0.000000047 17 6 -0.000000610 -0.000000881 -0.000000046 18 6 0.000000479 -0.000000204 -0.000000637 19 6 0.000000314 -0.000000017 0.000000828 20 6 -0.000000216 -0.000000161 -0.000000396 21 6 -0.000000521 -0.000000223 -0.000000102 22 6 -0.000000147 -0.000000458 -0.000000001 23 6 -0.000000349 0.000000059 -0.000000091 24 6 0.000000209 0.000000193 0.000000159 25 6 0.000000185 -0.000000214 -0.000000331 26 6 0.000000361 0.000000127 -0.000000032 27 6 0.000000469 0.000000514 0.000000174 28 6 0.000000556 0.000000411 0.000000247 29 6 0.000000809 0.000000474 -0.000000007 30 6 0.000000289 0.000000269 -0.000000248 31 6 0.000000116 -0.000000206 0.000000173 32 1 -0.000000841 0.000000778 0.000000843 33 1 -0.000000562 0.000000258 0.000000216 34 1 0.000000294 0.000000371 -0.000000146 35 1 0.000000234 -0.000000658 -0.000000333 36 1 -0.000000330 -0.000001145 -0.000000362 37 1 -0.000000665 -0.000000621 -0.000000433 38 1 -0.000000537 -0.000000384 -0.000000089 39 1 0.000000200 0.000000407 0.000000267 40 1 0.000000202 0.000000187 0.000000065 41 1 0.000000410 0.000000615 0.000000252 42 1 0.000000550 0.000000410 0.000000221 43 1 0.000000146 -0.000000111 -0.000000169 44 1 -0.000000432 -0.000000207 -0.000000007 45 1 -0.000000516 -0.000000318 -0.000000413 46 1 0.000000831 0.000000037 -0.000000420 47 1 0.000000818 -0.000000396 -0.000000500 48 1 0.000000825 -0.000000189 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001448 RMS 0.000000484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000914 RMS 0.000000156 Search for a local minimum. Step number 72 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 7.14D-11 DEPred=-4.90D-12 R=-1.46D+01 Trust test=-1.46D+01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00005 0.00215 0.00282 0.00397 0.00470 Eigenvalues --- 0.00673 0.00889 0.00949 0.01228 0.01548 Eigenvalues --- 0.01651 0.01864 0.01967 0.01993 0.02033 Eigenvalues --- 0.02085 0.02140 0.02146 0.02161 0.02190 Eigenvalues --- 0.02202 0.02207 0.02215 0.02230 0.02238 Eigenvalues --- 0.02260 0.02273 0.02281 0.02322 0.02402 Eigenvalues --- 0.02501 0.02963 0.03026 0.03591 0.04513 Eigenvalues --- 0.04798 0.05079 0.05243 0.05311 0.05542 Eigenvalues --- 0.05582 0.05747 0.06003 0.06495 0.06867 Eigenvalues --- 0.07620 0.07981 0.08873 0.09694 0.11867 Eigenvalues --- 0.13695 0.14510 0.15000 0.15339 0.15629 Eigenvalues --- 0.15787 0.15849 0.15916 0.15969 0.15974 Eigenvalues --- 0.16004 0.16029 0.16079 0.17090 0.18057 Eigenvalues --- 0.18721 0.19219 0.19664 0.20346 0.21885 Eigenvalues --- 0.22061 0.22116 0.22477 0.22766 0.23144 Eigenvalues --- 0.23399 0.23604 0.23985 0.24499 0.24767 Eigenvalues --- 0.25021 0.25463 0.25713 0.26026 0.26450 Eigenvalues --- 0.27258 0.27876 0.29269 0.29493 0.31015 Eigenvalues --- 0.31324 0.33127 0.33835 0.34205 0.34528 Eigenvalues --- 0.34575 0.34870 0.34879 0.34996 0.35411 Eigenvalues --- 0.35449 0.35505 0.35527 0.35551 0.35765 Eigenvalues --- 0.35841 0.36076 0.36424 0.36776 0.37979 Eigenvalues --- 0.38231 0.39872 0.40681 0.41246 0.42932 Eigenvalues --- 0.43989 0.44829 0.45436 0.46104 0.46243 Eigenvalues --- 0.47016 0.47134 0.47611 0.47830 0.47906 Eigenvalues --- 0.49274 0.50576 0.51536 0.51765 0.52927 Eigenvalues --- 0.53574 0.54992 0.56390 0.57149 0.61431 Eigenvalues --- 0.61655 0.64229 1.29167 Eigenvalue 1 is 4.92D-05 Eigenvector: D5 D7 D6 D68 D36 1 0.23277 0.21503 0.20989 -0.18475 -0.18023 D53 D74 D67 D33 D59 1 -0.18003 0.17782 -0.17780 -0.17410 -0.16817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.51834462D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00024559 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00002 -0.00002 3.28326 R2 3.24201 0.00000 0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 0.00000 0.00000 -0.00001 -0.00001 2.64239 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00005 0.00005 2.54711 R8 2.54724 0.00000 0.00000 0.00002 0.00002 2.54726 R9 2.71968 0.00000 0.00000 0.00001 0.00001 2.71969 R10 2.49545 0.00000 0.00000 0.00001 0.00001 2.49546 R11 2.56541 -0.00000 0.00000 -0.00003 -0.00003 2.56538 R12 2.48961 0.00000 0.00000 -0.00005 -0.00005 2.48956 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00001 0.00001 2.60129 R15 2.19526 -0.00000 0.00000 0.00001 0.00001 2.19527 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00002 -0.00002 2.04368 R18 2.93210 -0.00000 0.00000 -0.00006 -0.00006 2.93204 R19 2.06357 -0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 -0.00000 0.00000 0.00002 0.00002 2.06305 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 0.00000 0.00000 -0.00002 -0.00002 2.87472 R23 2.89423 0.00000 0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00001 -0.00001 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00002 0.00002 2.77412 R32 2.70176 0.00000 0.00000 -0.00003 -0.00003 2.70173 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 0.00000 -0.00001 -0.00001 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00001 0.00001 2.04910 R43 2.63422 -0.00000 0.00000 0.00002 0.00002 2.63424 R44 2.63652 0.00000 0.00000 -0.00001 -0.00001 2.63650 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00002 0.00002 2.04603 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00001 -0.00001 2.62815 R49 2.04854 -0.00000 0.00000 -0.00001 -0.00001 2.04854 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 0.00000 0.00000 -0.00001 -0.00001 2.04922 A1 1.56256 0.00000 0.00000 0.00002 0.00002 1.56258 A2 1.86337 0.00000 0.00000 0.00004 0.00004 1.86341 A3 1.91554 -0.00000 0.00000 -0.00002 -0.00002 1.91552 A4 2.10022 -0.00000 0.00000 -0.00002 -0.00002 2.10020 A5 2.26390 0.00000 0.00000 0.00004 0.00004 2.26394 A6 1.78351 0.00000 0.00000 -0.00002 -0.00002 1.78349 A7 1.78416 -0.00000 0.00000 0.00001 0.00001 1.78418 A8 1.96240 0.00000 0.00000 0.00001 0.00001 1.96240 A9 2.01405 0.00000 0.00000 0.00002 0.00002 2.01406 A10 2.12029 -0.00000 0.00000 -0.00004 -0.00004 2.12025 A11 2.14882 -0.00000 0.00000 0.00002 0.00002 2.14885 A12 1.92745 0.00000 0.00000 0.00001 0.00001 1.92746 A13 2.14417 -0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 0.00001 0.00001 1.95211 A16 1.91235 -0.00000 0.00000 -0.00002 -0.00002 1.91233 A17 1.85490 0.00000 0.00000 0.00001 0.00001 1.85491 A18 1.92671 0.00000 0.00000 -0.00005 -0.00005 1.92666 A19 1.91590 -0.00000 0.00000 0.00005 0.00005 1.91595 A20 1.89999 0.00000 0.00000 -0.00001 -0.00001 1.89999 A21 1.92009 -0.00000 0.00000 0.00005 0.00005 1.92014 A22 1.92681 0.00000 0.00000 0.00005 0.00005 1.92687 A23 1.86848 0.00000 0.00000 -0.00003 -0.00003 1.86844 A24 1.91610 0.00000 0.00000 -0.00004 -0.00004 1.91606 A25 1.90543 -0.00000 0.00000 -0.00002 -0.00002 1.90541 A26 1.92634 -0.00000 0.00000 -0.00001 -0.00001 1.92633 A27 1.93710 -0.00000 0.00000 0.00001 0.00001 1.93711 A28 1.92198 -0.00000 0.00000 0.00001 0.00001 1.92199 A29 1.88710 0.00000 0.00000 0.00003 0.00003 1.88713 A30 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91511 A31 1.90901 -0.00000 0.00000 -0.00004 -0.00004 1.90897 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89274 A33 1.91514 0.00000 0.00000 0.00004 0.00004 1.91518 A34 1.93201 -0.00000 0.00000 -0.00003 -0.00003 1.93198 A35 1.92707 0.00000 0.00000 0.00003 0.00003 1.92710 A36 1.90126 0.00000 0.00000 -0.00002 -0.00002 1.90124 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00002 -0.00002 1.89405 A39 1.98236 0.00000 0.00000 -0.00002 -0.00002 1.98235 A40 2.14003 0.00000 0.00000 -0.00002 -0.00002 2.14001 A41 2.16074 -0.00000 0.00000 0.00003 0.00003 2.16077 A42 1.92787 -0.00000 0.00000 -0.00002 -0.00002 1.92785 A43 2.11159 0.00000 0.00000 0.00001 0.00001 2.11160 A44 2.24339 0.00000 0.00000 0.00001 0.00001 2.24340 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00002 0.00002 2.08479 A47 2.20883 -0.00000 0.00000 -0.00002 -0.00002 2.20881 A48 2.11808 -0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09057 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00001 0.00001 2.09213 A55 2.10267 -0.00000 0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 -0.00000 0.00000 0.00001 0.00001 2.08835 A57 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 0.00000 0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 0.00000 0.00001 0.00001 2.08877 A62 2.10127 -0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00001 -0.00001 2.07926 A65 2.09638 0.00000 0.00000 0.00001 0.00001 2.09640 A66 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A67 2.13779 -0.00000 0.00000 -0.00001 -0.00001 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00001 -0.00001 2.08493 A71 2.10436 -0.00000 0.00000 0.00001 0.00001 2.10437 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00001 0.00001 2.07587 A74 2.13375 0.00000 0.00000 -0.00001 -0.00001 2.13374 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A77 2.12332 0.00000 0.00000 -0.00001 -0.00001 2.12331 A78 2.08119 -0.00000 0.00000 0.00001 0.00001 2.08119 A79 2.12376 0.00000 0.00000 -0.00001 -0.00001 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00002 -0.00002 2.08442 A82 2.05299 0.00000 0.00000 0.00002 0.00002 2.05301 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 -0.00001 -0.00001 3.13962 A85 3.14456 0.00000 0.00000 0.00005 0.00005 3.14461 D1 -0.00055 -0.00000 0.00000 -0.00005 -0.00005 -0.00060 D2 3.13027 -0.00000 0.00000 -0.00006 -0.00006 3.13021 D3 0.00785 0.00000 0.00000 0.00006 0.00006 0.00790 D4 -3.10853 0.00000 0.00000 -0.00000 -0.00000 -3.10853 D5 1.17169 0.00000 0.00000 0.00021 0.00021 1.17191 D6 -0.94570 -0.00000 0.00000 0.00019 0.00019 -0.94550 D7 -3.04305 -0.00000 0.00000 0.00020 0.00020 -3.04286 D8 0.00974 0.00000 0.00000 0.00008 0.00008 0.00982 D9 3.06965 0.00000 0.00000 0.00011 0.00011 3.06976 D10 -0.01214 -0.00000 0.00000 -0.00008 -0.00008 -0.01222 D11 3.13150 -0.00000 0.00000 -0.00002 -0.00002 3.13149 D12 -3.06206 -0.00000 0.00000 -0.00010 -0.00010 -3.06216 D13 0.08158 -0.00000 0.00000 -0.00004 -0.00004 0.08154 D14 -1.59785 0.00000 0.00000 -0.00011 -0.00011 -1.59797 D15 2.54298 0.00000 0.00000 -0.00005 -0.00005 2.54293 D16 0.49280 -0.00000 0.00000 -0.00003 -0.00003 0.49276 D17 1.44375 -0.00000 0.00000 -0.00009 -0.00009 1.44366 D18 -0.69860 -0.00000 0.00000 -0.00002 -0.00002 -0.69862 D19 -2.74878 -0.00000 0.00000 -0.00001 -0.00001 -2.74879 D20 -0.00461 -0.00000 0.00000 -0.00007 -0.00007 -0.00467 D21 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 0.00002 0.00002 -0.00231 D23 -3.13645 -0.00000 0.00000 -0.00005 -0.00005 -3.13650 D24 0.00853 0.00000 0.00000 0.00003 0.00003 0.00856 D25 -3.13522 0.00000 0.00000 -0.00003 -0.00003 -3.13525 D26 -0.00698 0.00000 0.00000 0.00003 0.00003 -0.00695 D27 -3.13765 0.00000 0.00000 0.00003 0.00003 -3.13762 D28 0.01338 0.00000 0.00000 0.00002 0.00002 0.01340 D29 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D30 0.88568 -0.00000 0.00000 -0.00012 -0.00012 0.88556 D31 3.00946 0.00000 0.00000 -0.00004 -0.00004 3.00942 D32 -1.15989 -0.00000 0.00000 -0.00009 -0.00009 -1.15998 D33 3.01984 -0.00000 0.00000 -0.00017 -0.00017 3.01967 D34 -1.13956 0.00000 0.00000 -0.00009 -0.00009 -1.13965 D35 0.97428 -0.00000 0.00000 -0.00014 -0.00014 0.97413 D36 -1.16879 -0.00000 0.00000 -0.00017 -0.00017 -1.16896 D37 0.95500 0.00000 0.00000 -0.00010 -0.00010 0.95490 D38 3.06883 -0.00000 0.00000 -0.00015 -0.00015 3.06869 D39 -1.01890 -0.00000 0.00000 -0.00004 -0.00004 -1.01894 D40 1.10531 -0.00000 0.00000 -0.00005 -0.00005 1.10527 D41 -3.11269 -0.00000 0.00000 -0.00002 -0.00002 -3.11272 D42 -3.13866 -0.00000 0.00000 -0.00012 -0.00012 -3.13877 D43 -1.01444 0.00000 0.00000 -0.00012 -0.00012 -1.01456 D44 1.05073 -0.00000 0.00000 -0.00010 -0.00010 1.05064 D45 1.04332 0.00000 0.00000 -0.00006 -0.00006 1.04326 D46 -3.11565 0.00000 0.00000 -0.00006 -0.00006 -3.11571 D47 -1.05047 0.00000 0.00000 -0.00004 -0.00004 -1.05051 D48 -0.03800 0.00000 0.00000 -0.00007 -0.00007 -0.03807 D49 3.13868 0.00000 0.00000 -0.00013 -0.00013 3.13855 D50 2.03994 -0.00000 0.00000 -0.00004 -0.00004 2.03990 D51 -1.06657 -0.00000 0.00000 -0.00010 -0.00010 -1.06667 D52 -2.13566 -0.00000 0.00000 -0.00011 -0.00011 -2.13576 D53 1.04102 -0.00000 0.00000 -0.00016 -0.00016 1.04086 D54 0.99651 -0.00000 0.00000 -0.00011 -0.00011 0.99639 D55 3.09551 -0.00000 0.00000 -0.00013 -0.00013 3.09538 D56 -1.08988 -0.00000 0.00000 -0.00015 -0.00015 -1.09004 D57 -1.13171 -0.00000 0.00000 -0.00013 -0.00013 -1.13184 D58 0.96729 -0.00000 0.00000 -0.00015 -0.00015 0.96715 D59 3.06508 -0.00000 0.00000 -0.00017 -0.00017 3.06492 D60 3.07721 -0.00000 0.00000 -0.00009 -0.00009 3.07711 D61 -1.10698 -0.00000 0.00000 -0.00011 -0.00011 -1.10709 D62 0.99082 -0.00000 0.00000 -0.00013 -0.00013 0.99068 D63 2.36186 -0.00000 0.00000 -0.00013 -0.00013 2.36172 D64 -0.79162 -0.00000 0.00000 -0.00014 -0.00014 -0.79176 D65 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-0.00000 0.00000 -0.00001 -0.00001 0.00928 D84 -3.13836 -0.00000 0.00000 0.00004 0.00004 -3.13832 D85 0.00647 0.00000 0.00000 0.00003 0.00003 0.00651 D86 3.13770 0.00000 0.00000 0.00002 0.00002 3.13771 D87 -3.11310 -0.00000 0.00000 0.00002 0.00002 -3.11309 D88 0.01812 -0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00000 -0.00003 -0.00003 3.14124 D90 0.00287 -0.00000 0.00000 -0.00002 -0.00002 0.00286 D91 0.00996 0.00000 0.00000 -0.00001 -0.00001 0.00995 D92 -3.12843 0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00602 -0.00000 0.00000 -0.00001 -0.00001 -0.00604 D96 3.13746 0.00000 0.00000 -0.00001 -0.00001 3.13745 D97 -0.00014 0.00000 0.00000 0.00003 0.00003 -0.00011 D98 -3.13561 0.00000 0.00000 -0.00002 -0.00002 -3.13563 D99 3.13955 -0.00000 0.00000 0.00002 0.00002 3.13958 D100 0.00408 -0.00000 0.00000 -0.00003 -0.00003 0.00405 D101 -3.10974 0.00000 0.00000 -0.00002 -0.00002 -3.10976 D102 0.01954 0.00000 0.00000 -0.00001 -0.00001 0.01953 D103 -0.00144 -0.00000 0.00000 0.00004 0.00004 -0.00140 D104 3.12784 0.00000 0.00000 0.00005 0.00005 3.12789 D105 -0.02519 -0.00000 0.00000 0.00007 0.00007 -0.02512 D106 3.10742 -0.00000 0.00000 0.00001 0.00001 3.10744 D107 -3.13269 0.00000 0.00000 0.00001 0.00001 -3.13268 D108 -0.00008 -0.00000 0.00000 -0.00005 -0.00005 -0.00012 D109 -3.14120 0.00000 0.00000 -0.00003 -0.00003 -3.14123 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00004 -0.00004 0.01280 D112 -3.12708 0.00000 0.00000 -0.00001 -0.00001 -3.12709 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00002 0.00002 -0.00158 D115 -0.00107 -0.00000 0.00000 -0.00003 -0.00003 -0.00110 D116 3.13833 0.00000 0.00000 -0.00001 -0.00001 3.13831 D117 -0.00046 0.00000 0.00000 0.00002 0.00002 -0.00044 D118 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.13982 -0.00000 0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 -0.00001 -0.00001 0.00183 D121 3.13380 -0.00000 0.00000 -0.00004 -0.00004 3.13376 D122 0.00103 0.00000 0.00000 0.00002 0.00002 0.00105 D123 -0.00786 -0.00000 0.00000 -0.00003 -0.00003 -0.00788 D124 -3.14062 -0.00000 0.00000 0.00003 0.00003 -3.14059 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001055 0.000006 NO RMS Displacement 0.000246 0.000004 NO Predicted change in Energy=-9.514571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989413 7.933005 6.655366 2 9 0 -2.048547 10.786061 2.831664 3 9 0 2.369650 9.510082 -0.033317 4 8 0 1.063369 8.402053 4.432472 5 7 0 1.116159 11.123042 5.114928 6 7 0 2.081962 10.827164 6.007362 7 7 0 2.796615 12.409476 4.554763 8 7 0 -0.503938 7.371642 6.474236 9 7 0 3.790192 4.334919 11.992552 10 6 0 3.063798 11.625840 5.630609 11 6 0 1.562719 12.059232 4.254054 12 6 0 -0.124539 10.393690 5.118064 13 6 0 -0.076184 9.167996 4.167955 14 6 0 -1.366481 8.305871 4.350850 15 6 0 -1.345559 7.084366 3.427181 16 6 0 -1.491196 7.859406 5.778679 17 6 0 -2.204350 7.262194 8.025380 18 6 0 -0.879799 7.033862 7.754667 19 6 0 3.001761 4.797623 11.275758 20 6 0 0.115798 6.469208 8.673899 21 6 0 -0.119596 6.404713 10.053606 22 6 0 0.820803 5.856058 10.908818 23 6 0 2.028278 5.364451 10.395381 24 6 0 2.278116 5.434302 9.019451 25 6 0 1.329035 5.981769 8.171481 26 6 0 0.036639 9.654011 2.730868 27 6 0 1.163835 9.344320 1.971464 28 6 0 1.277970 9.821896 0.674927 29 6 0 0.301229 10.612318 0.088891 30 6 0 -0.827932 10.929507 0.836287 31 6 0 -0.939475 10.449440 2.130024 32 1 0 4.007742 11.647704 6.157636 33 1 0 0.960472 12.445414 3.443041 34 1 0 0.944423 8.018703 5.319575 35 1 0 -2.230638 8.930652 4.106811 36 1 0 -2.751711 7.052790 8.933030 37 1 0 -1.038930 6.805852 10.468545 38 1 0 0.634174 5.812263 11.976573 39 1 0 3.215062 5.056800 8.623825 40 1 0 1.517065 6.032320 7.104766 41 1 0 1.949611 8.739967 2.406873 42 1 0 0.429658 10.968440 -0.926897 43 1 0 -1.624626 11.543923 0.431690 44 1 0 -0.941838 11.061063 4.836812 45 1 0 -0.280026 10.058758 6.145435 46 1 0 -0.449767 6.490635 3.621285 47 1 0 -2.227551 6.460034 3.592320 48 1 0 -1.333400 7.398174 2.380327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862700 0.000000 3 F 8.714655 5.418183 0.000000 4 O 4.646107 4.234395 4.783029 0.000000 5 N 5.422639 3.916914 5.538710 2.805765 0.000000 6 N 5.874940 5.210360 6.189286 3.065774 1.347872 7 N 7.611140 5.392600 5.444195 4.367898 2.189207 8 N 2.554511 5.226126 7.428235 2.772543 4.306441 9 N 9.348520 12.634475 13.168970 9.007328 10.026504 10 C 7.164392 5.888581 6.085912 3.978699 2.076542 11 C 6.596511 4.084777 5.052807 3.695422 1.347951 12 C 4.077471 3.013865 5.791241 2.418219 1.439200 13 C 4.024838 2.879934 4.873378 1.398292 2.478032 14 C 2.843190 2.987387 5.884703 2.433123 3.831941 15 C 3.720702 3.814626 5.626893 2.924012 5.021897 16 C 1.737427 4.190566 7.170088 2.938119 4.229679 17 C 1.715590 6.278264 9.535045 4.988613 5.865378 18 C 2.543107 6.299280 8.794503 4.084707 5.260558 19 C 8.189799 11.518234 12.267926 7.973697 9.028967 20 C 3.982401 7.579664 9.494334 4.756415 5.943498 21 C 4.703145 8.664497 10.843694 6.081606 6.941201 22 C 6.076456 9.888302 11.639637 6.963045 7.835657 23 C 6.764791 10.159929 11.227668 6.761239 7.866162 24 C 6.291207 9.254731 9.928392 5.596743 6.996943 25 C 4.975432 7.937438 8.991695 4.461899 5.985025 26 C 5.246002 2.374804 3.619996 2.348836 3.001193 27 C 6.417181 3.624632 2.345339 2.637142 3.612131 28 C 7.585784 4.080054 1.338134 4.022580 4.629554 29 C 7.818289 3.615859 2.346962 4.932832 5.117226 30 C 6.892946 2.343503 3.604929 4.785143 4.703586 31 C 5.568968 1.354862 4.063588 3.674839 3.686329 32 H 7.937689 6.962984 6.751345 4.709541 3.118295 33 H 6.803121 3.490191 4.763089 4.163932 2.137314 34 H 4.155328 4.775546 5.736632 0.973683 3.115814 35 H 2.840100 2.258694 6.216032 3.352008 4.126006 36 H 2.453372 7.187379 10.614236 6.052303 6.790086 37 H 4.428905 8.670833 11.367515 6.587997 7.207202 38 H 6.778139 10.750116 12.685551 7.987783 8.690158 39 H 7.116383 9.699440 9.772029 5.778230 7.315535 40 H 4.911508 7.319224 7.985860 3.600366 5.480478 41 H 6.564666 4.511342 2.593074 2.236663 3.702330 42 H 8.854074 4.505723 2.586283 5.975848 6.082666 43 H 7.323627 2.552242 4.506327 5.753514 5.442588 44 H 4.157457 2.306740 6.090128 3.354800 2.077629 45 H 3.481326 3.825926 6.745281 2.735622 2.035677 46 H 4.211399 4.650836 5.515640 2.569265 5.112953 47 H 3.483150 4.396037 6.601689 3.912473 5.936529 48 H 4.615667 3.491836 4.898818 3.311129 5.230012 6 7 8 9 10 6 N 0.000000 7 N 2.263732 0.000000 8 N 4.341138 6.321217 0.000000 9 N 8.993875 11.022993 7.623192 0.000000 10 C 1.320540 1.357541 5.615927 9.703581 0.000000 11 C 2.204925 1.317419 5.583348 11.158450 2.082299 12 C 2.418140 3.593584 3.334054 9.964558 3.456355 13 C 3.285399 4.348538 2.954453 9.976563 4.247333 14 C 4.581781 5.849147 2.474981 10.037696 5.682196 15 C 5.693310 6.840018 3.174177 10.358619 6.702426 16 C 4.650521 6.370748 1.302456 8.884103 5.912352 17 C 5.929071 7.971784 2.304220 7.761568 7.247738 18 C 5.119985 7.256213 1.376543 6.859502 6.414814 19 C 8.059615 10.156484 6.478435 1.161685 8.859802 20 C 5.474304 7.709789 2.457026 5.391643 6.674066 21 C 6.385689 8.648627 3.727542 4.830114 7.546990 22 C 7.094131 9.339440 4.870057 3.507936 8.135164 23 C 7.007055 9.183438 5.080975 2.591377 7.936015 24 C 6.180139 8.297911 4.239249 3.512029 7.101879 25 C 5.359866 7.519964 2.858702 4.834252 6.428138 26 C 4.036712 4.305420 4.417492 11.320808 4.632526 27 C 4.396618 4.328346 5.191134 11.507130 4.712168 28 C 5.485602 4.904587 6.543005 12.826021 5.567960 29 C 6.184292 5.422245 7.205755 13.902365 6.274524 30 C 5.934474 5.399510 6.674567 13.757831 6.214174 31 C 4.930061 4.866155 5.341788 12.531024 5.446485 32 H 2.098689 2.148564 6.224162 9.357906 1.081326 33 H 3.232988 2.146773 6.088990 12.119471 3.143427 34 H 3.107169 4.826432 1.962059 8.136171 4.195227 35 H 5.080096 6.129939 3.319142 10.934169 6.133274 36 H 6.794838 8.868327 3.346613 7.716475 8.101784 37 H 6.768535 9.004711 4.069502 5.634583 7.966823 38 H 7.929489 10.162806 5.831181 3.484717 8.942706 39 H 6.436373 8.413930 4.879569 3.492880 7.220423 40 H 4.951155 6.986264 2.505156 5.651436 5.987736 41 H 4.163824 4.335451 4.943244 10.708755 4.467902 42 H 7.129797 6.142284 8.281625 14.906674 7.097305 43 H 6.733547 6.107068 7.428070 14.660952 7.001199 44 H 3.250887 3.984194 4.060140 10.901272 4.122403 45 H 2.487670 4.185909 2.716401 9.138806 3.728532 46 H 5.559541 6.814914 2.986375 9.628213 6.538566 47 H 6.593645 7.846298 3.479556 10.549562 7.670628 48 H 6.047979 6.848237 4.177176 11.315016 6.911790 11 12 13 14 15 11 C 0.000000 12 C 2.523368 0.000000 13 C 3.324555 1.551570 0.000000 14 C 4.762070 2.547553 1.562555 0.000000 15 C 5.821606 3.911726 2.549819 1.531560 0.000000 16 C 5.411970 2.954109 2.511792 1.501193 2.480210 17 C 7.171143 4.752301 4.800094 3.910685 4.681088 18 C 6.593522 4.337112 4.250274 3.666175 4.352772 19 C 10.203241 8.888583 8.893524 8.907508 9.258972 20 C 7.271656 5.301253 5.255839 4.925366 5.481062 21 C 8.272762 6.345986 6.502193 6.139263 6.773067 22 C 9.127743 7.417318 7.563911 7.334354 7.885225 23 C 9.096853 7.601180 7.594507 7.530782 7.930744 24 C 8.192100 6.751970 6.558980 6.582160 6.864927 25 C 7.234390 5.558892 5.306119 5.221540 5.556758 26 C 3.230187 2.504358 1.521236 2.531911 2.999733 27 C 3.569324 3.558395 2.528500 3.625239 3.677440 28 C 4.230474 4.694193 3.802968 4.775339 4.685283 29 C 4.586230 5.051897 4.343647 5.124964 5.128600 30 C 4.321183 4.372125 3.842924 4.418785 4.665381 31 C 3.655668 3.097678 2.557446 3.115974 3.629221 32 H 3.125878 4.441735 5.175542 6.581383 7.545679 33 H 1.081471 2.862258 3.513065 4.834734 5.835998 34 H 4.224158 2.612251 1.920610 2.522137 3.114187 35 H 4.919274 2.756586 2.168350 1.093925 2.157320 36 H 8.097628 5.711182 5.859904 4.948277 5.682661 37 H 8.543213 6.506638 6.797355 6.307419 7.053539 38 H 9.976177 8.282769 8.528778 8.268757 8.867339 39 H 8.417791 7.205949 6.898479 7.057288 7.205235 40 H 6.667257 5.065906 4.582114 4.589981 4.777662 41 H 3.818283 3.793080 2.718173 3.868327 3.826250 42 H 5.414416 6.097460 5.427245 6.178188 6.098804 43 H 5.003517 5.053256 4.690669 5.090327 5.379450 44 H 2.758398 1.092001 2.186419 2.829764 4.238416 45 H 3.312844 1.091718 2.178402 2.733776 4.167886 46 H 5.954811 4.192846 2.758020 2.160489 1.092079 47 H 6.793752 4.714255 3.506108 2.173458 1.093147 48 H 5.798606 4.234344 2.812202 2.169785 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431649 0.000000 18 C 2.227074 1.371079 0.000000 19 C 7.731691 6.613824 5.697837 0.000000 20 C 3.591292 2.536236 1.468004 4.229970 0.000000 21 C 4.719367 3.032355 2.501771 3.717427 1.401129 22 C 5.973029 4.409420 3.771994 2.451837 2.422364 23 C 6.318657 5.208980 4.268162 1.429695 2.800279 24 C 5.530954 4.941849 3.759082 2.453557 2.421994 25 C 4.147858 3.761070 2.481850 3.719778 1.400701 26 C 3.852797 6.226932 5.739652 10.266041 6.743060 27 C 4.873299 7.233935 6.554395 10.517619 7.367990 28 C 6.129268 8.526886 7.908971 11.857166 8.750698 29 C 6.570008 8.971573 8.541914 12.893780 9.534260 30 C 5.855995 8.186988 7.939945 12.698390 9.067142 31 C 4.508365 6.820093 6.580755 11.450800 7.731632 32 H 6.688283 7.830151 6.908408 8.609923 6.949506 33 H 5.700645 7.607871 7.159721 11.135844 7.986888 34 H 2.483625 4.220007 3.198026 7.077012 3.786692 35 H 2.118840 4.259064 4.327751 9.790491 5.694099 36 H 3.491340 1.080408 2.212002 6.608827 2.937742 37 H 4.827977 2.745088 2.728085 4.583858 2.160436 38 H 6.864537 5.076558 4.648538 2.669476 3.407043 39 H 6.172384 5.881491 4.629481 2.673092 3.406294 40 H 3.761168 4.026047 2.677763 4.596300 2.148627 41 H 4.897307 7.141907 6.286116 9.762491 6.913381 42 H 7.636787 10.040793 9.621077 13.914003 10.607397 43 H 6.494902 8.736899 8.632578 13.583439 9.834420 44 H 3.382235 5.117842 4.973537 9.810335 6.076756 45 H 2.537437 3.880462 3.478412 8.047973 4.408477 46 H 2.759069 4.803116 4.191047 8.565646 5.084214 47 H 2.698264 4.505111 4.412579 9.441639 5.595875 48 H 3.433137 5.713464 5.405738 10.231577 6.524737 21 22 23 24 25 21 C 0.000000 22 C 1.384471 0.000000 23 C 2.410874 1.401174 0.000000 24 C 2.785713 2.423086 1.400172 0.000000 25 C 2.412428 2.786955 2.411587 1.385471 0.000000 26 C 8.012793 9.050869 9.006204 7.897876 6.689987 27 C 8.695373 9.600101 9.356761 8.136583 7.055087 28 C 10.079185 10.984963 10.720028 9.480631 8.423034 29 C 10.824814 11.830587 11.693867 10.510701 9.371587 30 C 10.292448 11.397987 11.423837 10.334844 9.107014 31 C 8.933934 10.063049 10.147944 9.108716 7.848912 32 H 7.726737 8.140853 7.833009 7.056058 6.582846 33 H 9.019767 9.958762 9.980744 9.054735 8.017025 34 H 5.113526 5.994326 5.829544 4.706054 3.525676 35 H 6.797149 8.064225 8.390605 7.529101 6.155381 36 H 2.933211 4.254264 5.276101 5.284518 4.287135 37 H 1.085477 2.134140 3.389801 3.870894 3.400422 38 H 2.148712 1.084826 2.155047 3.404404 3.871729 39 H 3.870541 3.404774 2.154418 1.084848 2.148786 40 H 3.393081 3.871261 3.396400 2.145424 1.084339 41 H 8.258787 9.048437 8.672748 7.400104 6.420552 42 H 11.903812 12.898589 12.733979 11.531405 10.414233 43 H 11.011715 12.169722 12.280256 11.238705 9.978278 44 H 7.040783 8.189520 8.495331 7.715116 6.486610 45 H 5.352717 6.447040 6.739942 6.015783 4.828641 46 H 6.441363 7.424633 7.300505 6.139820 4.911962 47 H 6.796673 7.949113 8.099013 7.127897 5.817797 48 H 7.831954 8.930502 8.926253 7.808829 6.529336 26 27 28 29 30 26 C 0.000000 27 C 1.393977 0.000000 28 C 2.407484 1.386404 0.000000 29 C 2.822836 2.428166 1.386445 0.000000 30 C 2.442091 2.787218 2.384882 1.390760 0.000000 31 C 1.395177 2.381249 2.725469 2.394181 1.384436 32 H 5.611346 5.560343 6.391035 7.186093 7.226085 33 H 3.025324 3.438558 3.827023 3.878810 3.505928 34 H 3.193699 3.607666 4.993548 5.873721 5.631510 35 H 2.749002 4.031535 4.988234 5.038059 4.081585 36 H 7.280663 8.309392 9.597007 10.010468 9.180801 37 H 8.315077 9.137635 10.506165 11.136536 10.479955 38 H 10.029912 10.623472 12.009114 12.824522 12.346251 39 H 8.121802 8.175834 9.468022 10.592418 10.558421 40 H 5.868500 6.119224 7.467321 8.466236 8.293087 41 H 2.144740 1.082712 2.149723 3.405276 3.869828 42 H 3.906588 3.402540 2.144769 1.084039 2.166071 43 H 3.408487 3.871004 3.383726 2.166637 1.084401 44 H 2.715182 3.948580 4.876923 4.928422 4.004309 45 H 3.453023 4.474058 5.692971 6.109502 5.407908 46 H 3.322105 3.670032 4.771100 5.479970 5.253838 47 H 4.008759 4.737908 5.665860 5.992512 5.434229 48 H 2.662460 3.192309 3.949946 4.272402 3.887143 31 32 33 34 35 31 C 0.000000 32 H 6.490951 0.000000 33 H 3.052495 4.158271 0.000000 34 H 4.430665 4.822439 4.808057 0.000000 35 H 2.807402 7.106732 4.793467 3.519014 0.000000 36 H 7.816797 8.631700 8.544043 5.258464 5.204831 37 H 9.100360 8.215617 9.228216 5.649477 6.812239 38 H 10.997013 8.904682 10.813247 7.019989 8.936702 39 H 9.407986 7.081698 9.301361 4.984650 8.066337 40 H 7.091798 6.215551 7.405795 2.731399 5.606544 41 H 3.368347 5.172916 3.972704 3.164564 4.516706 42 H 3.389492 7.965845 4.643229 6.927073 6.047146 43 H 2.133463 8.032484 4.069847 6.551230 4.550049 44 H 2.775029 5.156265 2.734559 3.612063 2.594718 45 H 4.087913 4.572730 3.812860 2.518560 3.038667 46 H 4.258616 7.273089 6.122086 2.676368 3.059562 47 H 4.439911 8.507153 6.783107 3.933736 2.523621 48 H 3.086755 7.800921 5.644984 3.769976 2.476746 36 37 38 39 40 36 H 0.000000 37 H 2.313527 0.000000 38 H 4.718715 2.461837 0.000000 39 H 6.299362 4.955666 4.297980 0.000000 40 H 4.754614 4.294936 4.956049 2.478381 0.000000 41 H 8.218255 8.812647 10.093611 7.336047 5.439545 42 H 11.075720 12.220474 13.897032 11.572478 9.489749 43 H 9.680566 11.114441 13.085809 11.515920 9.207493 44 H 6.010065 7.059225 9.000550 8.226328 6.039709 45 H 4.787039 5.463205 7.271220 6.586171 4.512434 46 H 5.816322 6.879786 8.452571 6.364924 4.026552 47 H 5.399008 6.986765 8.882836 7.543683 5.151929 48 H 6.713330 8.115222 9.923426 8.071667 5.684279 41 42 43 44 45 41 H 0.000000 42 H 4.288399 0.000000 43 H 4.953653 2.529234 0.000000 44 H 4.433122 5.925363 4.483799 0.000000 45 H 4.548334 7.165825 6.054795 1.776262 0.000000 46 H 3.505896 6.442831 6.090117 4.754835 4.373974 47 H 4.904290 6.914463 6.016562 4.936728 4.823076 48 H 3.546728 5.176187 4.590124 4.427686 4.729095 46 47 48 46 H 0.000000 47 H 1.778283 0.000000 48 H 1.773248 1.774411 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340534 0.0735328 0.0657696 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4910654062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4536506931 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000275 0.000062 -0.000034 Rot= 1.000000 -0.000002 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011621 -0.000002295 -0.000002984 2 9 -0.000003813 0.000002898 -0.000004960 3 9 -0.000002406 0.000001272 0.000000619 4 8 -0.000002747 -0.000010226 0.000012826 5 7 0.000016580 -0.000010018 0.000010238 6 7 -0.000014105 0.000020003 -0.000012969 7 7 0.000020871 0.000010975 -0.000001425 8 7 0.000006669 -0.000000181 0.000000340 9 7 -0.000005582 0.000005524 -0.000005553 10 6 0.000002985 -0.000020183 0.000012114 11 6 -0.000030457 -0.000007638 0.000007256 12 6 -0.000000190 0.000015211 0.000007916 13 6 -0.000006598 -0.000005482 -0.000005831 14 6 0.000006896 -0.000009152 0.000002104 15 6 -0.000000426 -0.000005029 -0.000003113 16 6 0.000000829 0.000002112 0.000003868 17 6 0.000003665 0.000004745 -0.000002952 18 6 0.000003650 -0.000005346 -0.000001714 19 6 0.000010716 -0.000010575 0.000012326 20 6 -0.000000685 0.000004072 -0.000006812 21 6 -0.000003587 -0.000001134 -0.000001945 22 6 -0.000003781 0.000002401 0.000004223 23 6 -0.000002773 0.000003598 -0.000005454 24 6 0.000000254 -0.000000669 -0.000005787 25 6 0.000000145 0.000003088 -0.000002203 26 6 0.000006332 -0.000006748 -0.000012889 27 6 -0.000001229 -0.000001185 0.000005047 28 6 0.000004189 0.000001017 0.000003799 29 6 0.000001635 -0.000002409 -0.000001500 30 6 -0.000002707 0.000003669 -0.000002912 31 6 0.000002782 0.000004634 0.000005400 32 1 0.000001039 0.000003442 0.000000174 33 1 -0.000005234 0.000002834 -0.000005858 34 1 -0.000001244 0.000004512 -0.000000803 35 1 0.000005079 0.000000159 0.000002614 36 1 -0.000000410 -0.000000678 -0.000000982 37 1 0.000000428 -0.000001346 0.000000256 38 1 0.000000354 -0.000000639 0.000000347 39 1 0.000000610 0.000000096 0.000001244 40 1 0.000000256 -0.000001801 0.000003035 41 1 -0.000003466 0.000004768 -0.000003059 42 1 0.000001666 0.000000556 -0.000001637 43 1 -0.000001703 0.000001200 -0.000001108 44 1 0.000001599 -0.000001984 0.000005018 45 1 0.000003185 0.000000445 -0.000008296 46 1 0.000001682 0.000002482 0.000001756 47 1 -0.000001313 -0.000003041 -0.000001661 48 1 0.000001983 0.000002046 0.000001885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030457 RMS 0.000006496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024594 RMS 0.000004305 Search for a local minimum. Step number 73 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= 1.08D-08 DEPred=-9.51D-11 R=-1.14D+02 Trust test=-1.14D+02 RLast= 9.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00004 0.00202 0.00245 0.00343 0.00401 Eigenvalues --- 0.00635 0.00863 0.00998 0.01432 0.01520 Eigenvalues --- 0.01834 0.01927 0.01935 0.02007 0.02080 Eigenvalues --- 0.02127 0.02141 0.02154 0.02177 0.02193 Eigenvalues --- 0.02202 0.02213 0.02224 0.02237 0.02257 Eigenvalues --- 0.02267 0.02280 0.02291 0.02314 0.02435 Eigenvalues --- 0.02536 0.02997 0.03441 0.04495 0.04567 Eigenvalues --- 0.04883 0.05105 0.05218 0.05298 0.05548 Eigenvalues --- 0.05626 0.05766 0.06089 0.06778 0.07018 Eigenvalues --- 0.07817 0.07985 0.08749 0.09742 0.12357 Eigenvalues --- 0.14181 0.14910 0.15017 0.15383 0.15612 Eigenvalues --- 0.15836 0.15899 0.15927 0.15971 0.15998 Eigenvalues --- 0.16023 0.16077 0.16099 0.17306 0.18166 Eigenvalues --- 0.18624 0.19668 0.20141 0.20929 0.21112 Eigenvalues --- 0.21998 0.22117 0.22455 0.22809 0.23381 Eigenvalues --- 0.23599 0.23770 0.23957 0.24535 0.24968 Eigenvalues --- 0.25055 0.25554 0.25810 0.26051 0.26454 Eigenvalues --- 0.27394 0.28111 0.29466 0.30685 0.31189 Eigenvalues --- 0.31603 0.33714 0.33950 0.34405 0.34521 Eigenvalues --- 0.34588 0.34815 0.34914 0.35300 0.35405 Eigenvalues --- 0.35444 0.35514 0.35555 0.35647 0.35748 Eigenvalues --- 0.35909 0.36116 0.36744 0.37266 0.37939 Eigenvalues --- 0.39228 0.39584 0.40374 0.42367 0.43038 Eigenvalues --- 0.44396 0.45077 0.45485 0.46089 0.46133 Eigenvalues --- 0.46763 0.47135 0.47654 0.47858 0.47915 Eigenvalues --- 0.49421 0.50877 0.51259 0.52093 0.53207 Eigenvalues --- 0.53584 0.55230 0.55651 0.57514 0.60642 Eigenvalues --- 0.62070 0.64419 1.29133 Eigenvalue 1 is 3.80D-05 Eigenvector: D75 D73 D76 D74 D15 1 -0.36309 -0.35430 -0.35122 -0.34243 0.30055 D16 D14 D13 D12 D65 1 0.29860 0.25507 0.16656 0.12752 -0.12575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.43855637D-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=T Rises=F RFO-DIIS coefs: 0.02491 0.34433 0.63077 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023508 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00000 0.00001 -0.00000 0.00001 3.28327 R2 3.24200 0.00000 0.00001 0.00000 0.00001 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64239 0.00000 0.00001 0.00000 0.00001 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54711 -0.00002 -0.00005 -0.00000 -0.00005 2.54706 R8 2.54726 -0.00001 -0.00001 -0.00000 -0.00002 2.54724 R9 2.71969 -0.00001 -0.00001 -0.00000 -0.00001 2.71968 R10 2.49546 -0.00001 -0.00001 -0.00000 -0.00001 2.49545 R11 2.56538 0.00001 0.00003 0.00000 0.00003 2.56541 R12 2.48956 0.00002 0.00005 0.00000 0.00005 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60129 -0.00001 -0.00001 -0.00000 -0.00002 2.60127 R15 2.19527 -0.00001 -0.00001 -0.00000 -0.00001 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04368 0.00001 0.00002 0.00000 0.00002 2.04370 R18 2.93204 0.00001 0.00006 0.00000 0.00006 2.93210 R19 2.06358 -0.00000 -0.00001 -0.00000 -0.00001 2.06357 R20 2.06305 -0.00001 -0.00002 -0.00000 -0.00003 2.06302 R21 2.95280 -0.00001 -0.00001 0.00000 -0.00001 2.95279 R22 2.87472 0.00002 0.00002 0.00000 0.00002 2.87474 R23 2.89423 0.00000 0.00001 0.00000 0.00001 2.89423 R24 2.83684 -0.00001 -0.00001 -0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00001 0.00000 0.00001 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77412 -0.00001 -0.00002 -0.00000 -0.00002 2.77411 R32 2.70173 0.00001 0.00003 0.00000 0.00003 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00001 0.00000 0.00001 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64594 0.00000 0.00001 0.00000 0.00001 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00001 -0.00000 -0.00001 2.04910 R43 2.63424 -0.00001 -0.00002 -0.00000 -0.00002 2.63422 R44 2.63650 0.00001 0.00001 0.00000 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04603 -0.00001 -0.00002 -0.00000 -0.00002 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62815 0.00000 0.00001 0.00000 0.00001 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61621 0.00001 0.00001 0.00000 0.00001 2.61622 R51 2.04922 0.00000 0.00001 0.00000 0.00001 2.04923 A1 1.56258 -0.00001 -0.00002 -0.00000 -0.00002 1.56256 A2 1.86341 -0.00001 -0.00004 -0.00000 -0.00004 1.86337 A3 1.91552 0.00000 0.00002 0.00000 0.00002 1.91554 A4 2.10020 0.00000 0.00002 0.00000 0.00002 2.10022 A5 2.26394 -0.00001 -0.00004 -0.00000 -0.00004 2.26390 A6 1.78349 0.00001 0.00002 0.00000 0.00002 1.78351 A7 1.78418 -0.00001 -0.00001 -0.00000 -0.00001 1.78416 A8 1.96240 -0.00000 -0.00001 0.00000 -0.00001 1.96240 A9 2.01406 -0.00001 -0.00001 -0.00000 -0.00002 2.01405 A10 2.12025 0.00001 0.00004 0.00000 0.00004 2.12029 A11 2.14885 -0.00000 -0.00002 -0.00000 -0.00002 2.14882 A12 1.92746 -0.00000 -0.00001 -0.00000 -0.00001 1.92745 A13 2.14416 0.00000 0.00001 0.00000 0.00001 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95211 -0.00000 -0.00001 -0.00000 -0.00001 1.95209 A16 1.91233 0.00000 0.00002 0.00000 0.00002 1.91235 A17 1.85491 0.00000 -0.00001 0.00000 -0.00001 1.85490 A18 1.92666 0.00000 0.00005 0.00000 0.00005 1.92671 A19 1.91595 -0.00000 -0.00005 -0.00000 -0.00005 1.91590 A20 1.89999 -0.00000 0.00001 0.00000 0.00001 1.89999 A21 1.92014 -0.00000 -0.00005 -0.00000 -0.00005 1.92009 A22 1.92687 -0.00001 -0.00005 -0.00000 -0.00005 1.92681 A23 1.86844 0.00001 0.00003 0.00000 0.00003 1.86848 A24 1.91606 0.00001 0.00004 0.00000 0.00004 1.91610 A25 1.90541 -0.00000 0.00002 0.00000 0.00002 1.90543 A26 1.92633 0.00000 0.00001 0.00000 0.00001 1.92634 A27 1.93711 0.00000 -0.00001 -0.00000 -0.00001 1.93710 A28 1.92199 -0.00001 -0.00001 -0.00000 -0.00001 1.92198 A29 1.88713 0.00000 -0.00003 -0.00000 -0.00003 1.88710 A30 1.91511 0.00000 0.00001 0.00000 0.00002 1.91513 A31 1.90897 0.00000 0.00004 0.00000 0.00004 1.90901 A32 1.89274 0.00000 0.00000 -0.00000 0.00000 1.89275 A33 1.91518 -0.00000 -0.00004 -0.00000 -0.00004 1.91514 A34 1.93198 0.00000 0.00003 0.00000 0.00003 1.93201 A35 1.92710 -0.00000 -0.00003 -0.00000 -0.00003 1.92707 A36 1.90124 0.00000 0.00002 0.00000 0.00002 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89405 0.00000 0.00002 0.00000 0.00002 1.89407 A39 1.98235 0.00001 0.00002 0.00000 0.00002 1.98236 A40 2.14001 0.00001 0.00002 0.00000 0.00002 2.14003 A41 2.16077 -0.00002 -0.00003 -0.00000 -0.00004 2.16074 A42 1.92785 0.00000 0.00001 -0.00000 0.00001 1.92787 A43 2.11160 -0.00000 -0.00001 0.00000 -0.00001 2.11160 A44 2.24340 -0.00000 -0.00001 -0.00000 -0.00001 2.24339 A45 1.98950 0.00000 -0.00000 0.00000 -0.00000 1.98950 A46 2.08479 -0.00001 -0.00002 0.00000 -0.00002 2.08478 A47 2.20881 0.00001 0.00002 -0.00000 0.00002 2.20883 A48 2.11808 0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09057 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 0.00000 -0.00000 2.07784 A54 2.09213 -0.00000 -0.00001 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0.00000 0.00003 -0.00107 D116 3.13831 0.00000 0.00002 0.00000 0.00002 3.13833 D117 -0.00044 -0.00000 -0.00002 -0.00000 -0.00002 -0.00046 D118 3.14121 -0.00000 -0.00001 0.00000 -0.00000 3.14120 D119 -3.13981 -0.00000 -0.00001 -0.00000 -0.00001 -3.13982 D120 0.00183 0.00000 0.00001 0.00000 0.00001 0.00184 D121 3.13376 0.00000 0.00004 0.00000 0.00004 3.13380 D122 0.00105 -0.00000 -0.00002 -0.00000 -0.00002 0.00103 D123 -0.00788 0.00000 0.00002 -0.00000 0.00002 -0.00786 D124 -3.14059 -0.00000 -0.00003 -0.00000 -0.00003 -3.14063 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001019 0.000006 NO RMS Displacement 0.000235 0.000004 NO Predicted change in Energy=-1.112702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932655 6.655192 2 9 0 -2.048454 10.786326 2.831783 3 9 0 2.369583 9.510056 -0.033306 4 8 0 1.063260 8.401867 4.432473 5 7 0 1.116162 11.122834 5.115049 6 7 0 2.082064 10.826792 6.007280 7 7 0 2.796603 12.409254 4.554796 8 7 0 -0.504009 7.371634 6.474175 9 7 0 3.790335 4.335399 11.992560 10 6 0 3.063915 11.625416 5.630481 11 6 0 1.562601 12.059144 4.254256 12 6 0 -0.124544 10.393508 5.118204 13 6 0 -0.076255 9.167881 4.167954 14 6 0 -1.366546 8.305740 4.350769 15 6 0 -1.345551 7.084257 3.427067 16 6 0 -1.491308 7.859260 5.778581 17 6 0 -2.204454 7.262022 8.025260 18 6 0 -0.879869 7.033829 7.754592 19 6 0 3.001855 4.797997 11.275759 20 6 0 0.115777 6.469316 8.673840 21 6 0 -0.119573 6.404946 10.053563 22 6 0 0.820871 5.856401 10.908800 23 6 0 2.028329 5.364748 10.395356 24 6 0 2.278116 5.434459 9.019407 25 6 0 1.329002 5.981848 8.171424 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163760 9.344265 1.971468 28 6 0 1.277955 9.821951 0.674978 29 6 0 0.301310 10.612541 0.089006 30 6 0 -0.827807 10.929821 0.836436 31 6 0 -0.939404 10.449646 2.130137 32 1 0 4.007949 11.647165 6.157354 33 1 0 0.960235 12.445479 3.443391 34 1 0 0.944307 8.018632 5.319624 35 1 0 -2.230678 8.930545 4.106715 36 1 0 -2.751815 7.052557 8.932895 37 1 0 -1.038898 6.806109 10.468495 38 1 0 0.634295 5.812710 11.976568 39 1 0 3.215047 5.056911 8.623790 40 1 0 1.516989 6.032267 7.104699 41 1 0 1.949470 8.739795 2.406813 42 1 0 0.429794 10.968725 -0.926755 43 1 0 -1.624430 11.544372 0.431898 44 1 0 -0.941869 11.060919 4.837143 45 1 0 -0.279913 10.058421 6.145529 46 1 0 -0.449793 6.490518 3.621302 47 1 0 -2.227588 6.459940 3.592037 48 1 0 -1.333202 7.398125 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422773 3.916802 5.538743 2.805774 0.000000 6 N 5.875158 5.210240 6.189115 3.065656 1.347844 7 N 7.611282 5.392333 5.444113 4.367905 2.189211 8 N 2.554530 5.226132 7.428169 2.772410 4.306237 9 N 9.348536 12.634309 13.168791 9.007110 10.025998 10 C 7.164595 5.888387 6.085665 3.978582 2.076536 11 C 6.596578 4.084510 5.052945 3.695508 1.347943 12 C 4.077574 3.013877 5.791305 2.418210 1.439193 13 C 4.024879 2.879980 4.873376 1.398299 2.478041 14 C 2.843207 2.987578 5.884654 2.433079 3.831968 15 C 3.720676 3.814937 5.626802 2.923919 5.021893 16 C 1.737434 4.190674 7.170052 2.938069 4.229667 17 C 1.715597 6.278316 9.534986 4.988518 5.865294 18 C 2.543125 6.299275 8.794429 4.084575 5.260350 19 C 8.189818 11.518091 12.267771 7.973493 9.028496 20 C 3.982412 7.579585 9.494216 4.756225 5.943147 21 C 4.703171 8.664363 10.843548 6.081401 6.940780 22 C 6.076481 9.888144 11.639475 6.962827 7.835181 23 C 6.764797 10.159789 11.227511 6.761022 7.865700 24 C 6.291201 9.254641 9.928266 5.596548 6.996553 25 C 4.975423 7.937379 8.991587 4.461711 5.984685 26 C 5.246048 2.374825 3.619987 2.348883 3.001181 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022624 4.629547 29 C 7.818350 3.615856 2.346953 4.932884 5.117176 30 C 6.893056 2.343497 3.604925 4.785202 4.703487 31 C 5.569077 1.354863 4.063583 3.674889 3.686222 32 H 7.937945 6.962793 6.750981 4.709392 3.118294 33 H 6.803114 3.489852 4.763443 4.164096 2.137322 34 H 4.155319 4.775574 5.736690 0.973682 3.115678 35 H 2.840152 2.258889 6.215948 3.351961 4.126040 36 H 2.453374 7.187442 10.614178 6.052209 6.790018 37 H 4.428949 8.670681 11.367361 6.587797 7.206787 38 H 6.778182 10.749934 12.685372 7.987560 8.689651 39 H 7.116375 9.699381 9.771930 5.778067 7.315190 40 H 4.911494 7.319240 7.985803 3.600232 5.480259 41 H 6.564640 4.511350 2.593063 2.236708 3.702407 42 H 8.854141 4.505729 2.586262 5.975899 6.082619 43 H 7.323765 2.552230 4.506329 5.753574 5.442466 44 H 4.157462 2.306817 6.090333 3.354826 2.077632 45 H 3.481520 3.826029 6.745259 2.735478 2.035654 46 H 4.211272 4.651131 5.515673 2.569159 5.112909 47 H 3.483167 4.396327 6.601538 3.912428 5.936565 48 H 4.615689 3.492189 4.898577 3.310922 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321050 0.000000 9 N 8.993328 11.022476 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702994 0.000000 11 C 2.204910 1.317445 5.583159 11.157974 2.082320 12 C 2.418122 3.593573 3.333823 9.964123 3.456342 13 C 3.285339 4.348501 2.954341 9.976365 4.247250 14 C 4.581774 5.849125 2.474951 10.037630 5.682156 15 C 5.693208 6.839941 3.174216 10.358630 6.702279 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929086 7.971743 2.304212 7.761578 7.247750 18 C 5.119836 7.256055 1.376535 6.859498 6.414667 19 C 8.059110 10.156018 6.478417 1.161681 8.859269 20 C 5.473978 7.709489 2.456998 5.391649 6.673749 21 C 6.385322 8.648250 3.727505 4.830126 7.546625 22 C 7.093680 9.338992 4.870024 3.507948 8.134705 23 C 7.006570 9.182998 5.080943 2.591387 7.935517 24 C 6.179693 8.297550 4.239229 3.512034 7.101426 25 C 5.359487 7.519667 2.858686 4.834257 6.427765 26 C 4.036588 4.305298 4.417426 11.320626 4.632350 27 C 4.396471 4.328269 5.191060 11.506952 4.711965 28 C 5.485412 4.904428 6.542946 12.825833 5.567688 29 C 6.184089 5.421986 7.205720 13.902173 6.274220 30 C 5.934273 5.399191 6.674552 13.757643 6.213873 31 C 4.929883 4.865879 5.341760 12.530836 5.446228 32 H 2.098706 2.148565 6.224011 9.357292 1.081327 33 H 3.232983 2.146807 6.088807 12.119041 3.143459 34 H 3.106948 4.826336 1.961941 8.135979 4.195028 35 H 5.080123 6.129906 3.319106 10.934099 6.133263 36 H 6.794885 8.868309 3.346602 7.716491 8.101833 37 H 6.768215 9.004340 4.069461 5.634597 7.966503 38 H 7.929025 10.162316 5.831149 3.484723 8.942227 39 H 6.435939 8.413605 4.879566 3.492871 7.219972 40 H 4.950870 6.986085 2.505174 5.651429 5.987455 41 H 4.163713 4.335480 4.943163 10.708597 4.467754 42 H 7.129586 6.142012 8.281596 14.906474 7.096984 43 H 6.733343 6.106704 7.428069 14.660760 7.000886 44 H 3.250878 3.984206 4.059855 10.900751 4.122420 45 H 2.487658 4.185904 2.716073 9.138254 3.728529 46 H 5.559358 6.814831 2.986334 9.628146 6.538357 47 H 6.593626 7.846256 3.479746 10.549781 7.670554 48 H 6.047748 6.848023 4.177153 11.314933 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821605 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480221 17 C 7.171022 4.752178 4.800035 3.910668 4.681100 18 C 6.593315 4.336877 4.250170 3.666146 4.352801 19 C 10.202804 8.888171 8.893342 8.907451 9.258989 20 C 7.271328 5.300905 5.255677 4.925311 5.481082 21 C 8.272341 6.345583 6.502006 6.139204 6.773104 22 C 9.127274 7.416883 7.563712 7.334291 7.885261 23 C 9.096425 7.600764 7.594316 7.530714 7.930752 24 C 8.191769 6.751617 6.558818 6.582097 6.864915 25 C 7.234106 5.558569 5.305971 5.221481 5.556749 26 C 3.230167 2.504412 1.521249 2.531927 2.999772 27 C 3.569420 3.558453 2.528498 3.625198 3.677370 28 C 4.230518 4.694245 3.802969 4.775324 4.685269 29 C 4.586155 5.051946 4.343663 5.125007 5.128703 30 C 4.320985 4.372155 3.842951 4.418888 4.665596 31 C 3.655461 3.097691 2.557469 3.116086 3.629439 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862225 3.513112 4.834738 5.836062 34 H 4.224101 2.612096 1.920589 2.522133 3.114206 35 H 4.919235 2.756659 2.168321 1.093923 2.157348 36 H 8.097516 5.711075 5.859854 4.948265 5.682669 37 H 8.542771 6.506234 6.797166 6.307363 7.053589 38 H 9.975660 8.282312 8.528570 8.268699 8.867389 39 H 8.417522 7.205642 6.898349 7.057238 7.205215 40 H 6.667109 5.065690 4.582027 4.589944 4.777635 41 H 3.818480 3.793144 2.718168 3.868247 3.826080 42 H 5.414346 6.097516 5.427263 6.178235 6.098911 43 H 5.003257 5.053277 4.690700 5.090460 5.379724 44 H 2.758366 1.091994 2.186480 2.829827 4.238527 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954826 4.192830 2.758011 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032379 2.501762 3.717440 1.401131 22 C 5.973003 4.409440 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530928 4.941836 3.759071 2.453570 2.421994 25 C 4.147833 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226898 5.739583 10.265879 6.742934 27 C 4.873268 7.233879 6.554316 10.517461 7.367863 28 C 6.129253 8.526843 7.908904 11.857002 8.750579 29 C 6.570031 8.971564 8.541871 12.893614 9.534155 30 C 5.856054 8.187007 7.939920 12.698229 9.067048 31 C 4.508419 6.820101 6.580717 11.450635 7.731526 32 H 6.688312 7.830230 6.908315 8.609378 6.949233 33 H 5.700578 7.607694 7.159497 11.135447 7.986567 34 H 2.483599 4.219908 3.197894 7.076831 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827949 2.745137 2.728080 4.583871 2.160437 38 H 6.864517 5.076597 4.648538 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406298 40 H 3.761163 4.026024 2.677763 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762351 6.913259 42 H 7.636815 10.040791 9.621040 13.913832 10.607296 43 H 6.494982 8.736938 8.632567 13.583276 9.834334 44 H 3.382130 5.117600 4.973209 9.809838 6.076321 45 H 2.537407 3.880347 3.478101 8.047442 4.408016 46 H 2.758997 4.803009 4.190971 8.565583 5.084138 47 H 2.698367 4.505257 4.412772 9.441859 5.596086 48 H 3.433132 5.713484 5.405730 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012633 9.050693 9.006037 7.897744 6.689874 27 C 8.695217 9.599931 9.356598 8.136450 7.054970 28 C 10.079031 10.984791 10.719863 9.480501 8.422927 29 C 10.824666 11.830416 11.693706 10.510583 9.371496 30 C 10.292303 11.397817 11.423681 10.334736 9.106937 31 C 8.933779 10.062872 10.147781 9.108599 7.848823 32 H 7.726432 8.140433 7.832517 7.055593 6.582481 33 H 9.019335 9.958298 9.980350 9.054456 8.016783 34 H 5.113316 5.994111 5.829345 4.705889 3.525513 35 H 6.797089 8.064160 8.390534 7.529036 6.155323 36 H 2.933257 4.254301 5.276104 5.284499 4.287112 37 H 1.085477 2.134140 3.389802 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393084 3.871265 3.396391 2.145412 1.084335 41 H 8.258647 9.048286 8.672600 7.399977 6.420436 42 H 11.903666 12.898417 12.733816 11.531285 10.414143 43 H 11.011572 12.169551 12.280101 11.238603 9.978211 44 H 7.040262 8.188973 8.494832 7.714706 6.486235 45 H 5.352226 6.446507 6.739405 6.015290 4.828178 46 H 6.441300 7.424575 7.300428 6.139730 4.911870 47 H 6.796916 7.949364 8.099224 7.128066 5.817963 48 H 7.831938 8.930473 8.926178 7.808725 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390675 7.185712 7.225737 33 H 3.025402 3.438824 3.827265 3.878884 3.505785 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748974 4.031459 4.988179 5.038061 4.081651 36 H 7.280636 8.309340 9.596968 10.010466 9.180830 37 H 8.314909 9.137473 10.506003 11.136376 10.479795 38 H 10.029721 10.623288 12.008924 12.824327 12.346056 39 H 8.121701 8.175731 9.467922 10.592329 10.558344 40 H 5.868451 6.119164 7.467272 8.466211 8.293082 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322210 3.670065 4.771204 5.480177 5.254120 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662394 3.192080 3.949808 4.272451 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822234 4.808064 0.000000 35 H 2.807475 7.106731 4.793401 3.518987 0.000000 36 H 7.816814 8.631829 8.543863 5.258360 5.204848 37 H 9.100191 8.215377 9.227736 5.649264 6.812182 38 H 10.996813 8.904249 10.812722 7.019765 8.936641 39 H 9.407900 7.081204 9.301164 4.984533 8.066284 40 H 7.091782 6.215257 7.405703 2.731319 5.606508 41 H 3.368342 5.172687 3.973056 3.164632 4.516602 42 H 3.389504 7.965430 4.643312 6.927123 6.047157 43 H 2.133472 8.032130 4.069592 6.551268 4.550155 44 H 2.775165 5.156291 2.734511 3.611919 2.594812 45 H 4.087953 4.572746 3.812816 2.518247 3.038808 46 H 4.258871 7.272828 6.122205 2.676368 3.059560 47 H 4.440082 8.507061 6.783141 3.933828 2.523647 48 H 3.086974 7.800568 5.644993 3.769891 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718782 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754575 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812503 10.093450 7.335948 5.439475 42 H 11.075727 12.220317 13.896836 11.572385 9.489724 43 H 9.680618 11.114282 13.085610 11.515849 9.207502 44 H 6.009830 7.058679 8.999965 8.225981 6.039464 45 H 4.786955 5.462749 7.270684 6.585714 4.512070 46 H 5.816203 6.879731 8.452523 6.364839 4.026447 47 H 5.399146 6.987024 8.883110 7.543826 5.152044 48 H 6.713362 8.115235 9.923415 8.071544 5.684163 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505808 6.443045 6.090444 4.754889 4.373843 47 H 4.904112 6.914500 6.016787 4.936838 4.823155 48 H 3.546367 5.176247 4.590446 4.427820 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085849793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711695908 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000260 -0.000053 0.000025 Rot= 1.000000 0.000001 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000000868 -0.000000543 2 9 -0.000000150 -0.000000322 -0.000000207 3 9 0.000000707 0.000000867 0.000000467 4 8 0.000000229 0.000000229 -0.000000010 5 7 -0.000000521 0.000000082 0.000000375 6 7 -0.000000631 0.000000403 0.000000518 7 7 -0.000000498 0.000000577 0.000000858 8 7 0.000000274 -0.000000234 -0.000000336 9 7 -0.000000385 0.000000413 0.000000175 10 6 -0.000000797 0.000000662 0.000000543 11 6 -0.000000634 0.000000390 0.000000541 12 6 -0.000000239 -0.000000003 0.000000013 13 6 -0.000000011 0.000000071 -0.000000031 14 6 0.000000311 -0.000000307 -0.000000348 15 6 0.000000653 -0.000000210 -0.000000346 16 6 0.000000012 -0.000000426 -0.000000438 17 6 -0.000000344 -0.000000662 -0.000000637 18 6 -0.000000173 -0.000000500 -0.000000296 19 6 0.000000156 -0.000000051 0.000000486 20 6 -0.000000166 -0.000000261 -0.000000141 21 6 -0.000000358 -0.000000463 -0.000000087 22 6 -0.000000476 -0.000000222 -0.000000089 23 6 -0.000000244 0.000000082 0.000000084 24 6 0.000000151 0.000000139 0.000000097 25 6 0.000000136 0.000000046 -0.000000117 26 6 0.000000260 0.000000038 0.000000040 27 6 0.000000450 0.000000417 0.000000175 28 6 0.000000596 0.000000541 0.000000296 29 6 0.000000505 0.000000342 0.000000154 30 6 0.000000275 0.000000074 -0.000000084 31 6 0.000000232 -0.000000050 -0.000000111 32 1 -0.000000899 0.000000770 0.000000855 33 1 -0.000000565 0.000000327 0.000000292 34 1 0.000000142 0.000000066 0.000000161 35 1 0.000000145 -0.000000468 -0.000000421 36 1 -0.000000281 -0.000000917 -0.000000668 37 1 -0.000000497 -0.000000650 -0.000000361 38 1 -0.000000538 -0.000000399 -0.000000138 39 1 0.000000280 0.000000385 0.000000232 40 1 0.000000284 0.000000151 -0.000000074 41 1 0.000000473 0.000000601 0.000000299 42 1 0.000000580 0.000000489 0.000000192 43 1 0.000000186 -0.000000059 -0.000000132 44 1 -0.000000495 -0.000000216 -0.000000043 45 1 -0.000000467 -0.000000208 0.000000074 46 1 0.000000803 -0.000000071 -0.000000262 47 1 0.000000790 -0.000000456 -0.000000622 48 1 0.000000803 -0.000000136 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000917 RMS 0.000000413 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 0.000000052 Search for a local minimum. Step number 74 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 29 30 31 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -1.08D-08 DEPred=-1.11D-08 R= 9.75D-01 Trust test= 9.75D-01 RLast= 9.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00034 0.00119 0.00295 0.00345 0.00608 Eigenvalues --- 0.00659 0.00775 0.00954 0.01092 0.01320 Eigenvalues --- 0.01547 0.01635 0.01831 0.01843 0.02053 Eigenvalues --- 0.02074 0.02136 0.02141 0.02163 0.02167 Eigenvalues --- 0.02190 0.02203 0.02213 0.02217 0.02236 Eigenvalues --- 0.02255 0.02261 0.02280 0.02317 0.02381 Eigenvalues --- 0.02540 0.02718 0.03303 0.04157 0.04494 Eigenvalues --- 0.04737 0.04922 0.04991 0.05172 0.05526 Eigenvalues --- 0.05593 0.05634 0.05817 0.06843 0.07129 Eigenvalues --- 0.07758 0.08135 0.08486 0.09637 0.11059 Eigenvalues --- 0.13443 0.14243 0.14797 0.15121 0.15551 Eigenvalues --- 0.15803 0.15848 0.15912 0.15964 0.15990 Eigenvalues --- 0.16011 0.16044 0.16076 0.16665 0.17056 Eigenvalues --- 0.17797 0.19220 0.19766 0.20302 0.20809 Eigenvalues --- 0.22042 0.22325 0.22583 0.23005 0.23158 Eigenvalues --- 0.23460 0.23624 0.24067 0.24584 0.24863 Eigenvalues --- 0.24974 0.25306 0.25382 0.25878 0.26523 Eigenvalues --- 0.26947 0.28115 0.29424 0.29460 0.30527 Eigenvalues --- 0.32101 0.33794 0.33865 0.34050 0.34230 Eigenvalues --- 0.34515 0.34640 0.34997 0.35022 0.35327 Eigenvalues --- 0.35408 0.35473 0.35522 0.35654 0.35704 Eigenvalues --- 0.35946 0.36201 0.36699 0.37215 0.37906 Eigenvalues --- 0.38849 0.39673 0.40327 0.41650 0.42018 Eigenvalues --- 0.42606 0.44321 0.45074 0.45555 0.45896 Eigenvalues --- 0.46132 0.47428 0.47513 0.47754 0.47988 Eigenvalues --- 0.48622 0.49528 0.50973 0.52003 0.52460 Eigenvalues --- 0.53286 0.55133 0.56240 0.57395 0.60475 Eigenvalues --- 0.62256 0.73623 1.32361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.27595357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.97070 0.02930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.772680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932671 6.655197 2 9 0 -2.048457 10.786320 2.831771 3 9 0 2.369589 9.510042 -0.033300 4 8 0 1.063261 8.401877 4.432480 5 7 0 1.116157 11.122847 5.115053 6 7 0 2.082056 10.826811 6.007289 7 7 0 2.796596 12.409270 4.554801 8 7 0 -0.504007 7.371638 6.474177 9 7 0 3.790336 4.335379 11.992552 10 6 0 3.063905 11.625436 5.630490 11 6 0 1.562597 12.059155 4.254258 12 6 0 -0.124547 10.393517 5.118204 13 6 0 -0.076254 9.167888 4.167957 14 6 0 -1.366545 8.305746 4.350772 15 6 0 -1.345549 7.084263 3.427071 16 6 0 -1.491305 7.859267 5.778584 17 6 0 -2.204450 7.262035 8.025264 18 6 0 -0.879867 7.033832 7.754593 19 6 0 3.001855 4.797976 11.275751 20 6 0 0.115778 6.469313 8.673839 21 6 0 -0.119569 6.404944 10.053562 22 6 0 0.820875 5.856394 10.908797 23 6 0 2.028329 5.364734 10.395350 24 6 0 2.278112 5.434443 9.019399 25 6 0 1.328999 5.981838 8.171419 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163764 9.344263 1.971472 28 6 0 1.277959 9.821939 0.674979 29 6 0 0.301312 10.612521 0.088999 30 6 0 -0.827807 10.929803 0.836426 31 6 0 -0.939403 10.449639 2.130130 32 1 0 4.007938 11.647191 6.157367 33 1 0 0.960233 12.445489 3.443391 34 1 0 0.944304 8.018637 5.319628 35 1 0 -2.230676 8.930551 4.106718 36 1 0 -2.751811 7.052574 8.932901 37 1 0 -1.038890 6.806112 10.468498 38 1 0 0.634302 5.812706 11.976566 39 1 0 3.215040 5.056888 8.623780 40 1 0 1.516983 6.032255 7.104694 41 1 0 1.949475 8.739799 2.406823 42 1 0 0.429796 10.968697 -0.926765 43 1 0 -1.624431 11.544349 0.431881 44 1 0 -0.941872 11.060926 4.837141 45 1 0 -0.279917 10.058430 6.145528 46 1 0 -0.449784 6.490531 3.621298 47 1 0 -2.227579 6.459938 3.592049 48 1 0 -1.333212 7.398130 2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714634 5.418178 0.000000 4 O 4.646094 4.234457 4.783065 0.000000 5 N 5.422765 3.916810 5.538752 2.805776 0.000000 6 N 5.875149 5.210249 6.189126 3.065660 1.347845 7 N 7.611274 5.392340 5.444129 4.367907 2.189211 8 N 2.554530 5.226136 7.428161 2.772409 4.306242 9 N 9.348539 12.634320 13.168780 9.007110 10.026014 10 C 7.164585 5.888395 6.085679 3.978585 2.076535 11 C 6.596571 4.084518 5.052957 3.695508 1.347943 12 C 4.077567 3.013884 5.791307 2.418209 1.439194 13 C 4.024876 2.879983 4.873374 1.398299 2.478043 14 C 2.843206 2.987577 5.884651 2.433079 3.831970 15 C 3.720679 3.814930 5.626795 2.923922 5.021896 16 C 1.737435 4.190676 7.170047 2.938067 4.229667 17 C 1.715597 6.278319 9.534979 4.988514 5.865290 18 C 2.543126 6.299282 8.794423 4.084573 5.260354 19 C 8.189821 11.518103 12.267761 7.973494 9.028513 20 C 3.982412 7.579593 9.494208 4.756224 5.943156 21 C 4.703172 8.664372 10.843539 6.081398 6.940786 22 C 6.076482 9.888154 11.639465 6.962824 7.835189 23 C 6.764799 10.159799 11.227501 6.761022 7.865715 24 C 6.291202 9.254649 9.928255 5.596549 6.996571 25 C 4.975424 7.937386 8.991578 4.461712 5.984701 26 C 5.246046 2.374826 3.619987 2.348882 3.001187 27 C 6.417179 3.624639 2.345338 2.637186 3.612164 28 C 7.585794 4.080052 1.338132 4.022621 4.629557 29 C 7.818347 3.615856 2.346953 4.932883 5.117188 30 C 6.893054 2.343497 3.604925 4.785201 4.703500 31 C 5.569076 1.354863 4.063583 3.674889 3.686230 32 H 7.937935 6.962801 6.750997 4.709396 3.118293 33 H 6.803109 3.489861 4.763457 4.164097 2.137322 34 H 4.155312 4.775575 5.736686 0.973681 3.115687 35 H 2.840151 2.258887 6.215947 3.351961 4.126038 36 H 2.453373 7.187444 10.614172 6.052205 6.790012 37 H 4.428951 8.670691 11.367354 6.587794 7.206789 38 H 6.778183 10.749945 12.685362 7.987556 8.689658 39 H 7.116376 9.699389 9.771919 5.778071 7.315213 40 H 4.911495 7.319246 7.985793 3.600236 5.480279 41 H 6.564636 4.511351 2.593062 2.236705 3.702411 42 H 8.854139 4.505728 2.586262 5.975897 6.082632 43 H 7.323765 2.552230 4.506329 5.753573 5.442479 44 H 4.157456 2.306826 6.090338 3.354825 2.077631 45 H 3.481511 3.826035 6.745260 2.735476 2.035653 46 H 4.211283 4.651120 5.515650 2.569157 5.112908 47 H 3.483170 4.396328 6.601534 3.912427 5.936568 48 H 4.615687 3.492175 4.898580 3.310934 5.229926 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340959 6.321054 0.000000 9 N 8.993346 11.022494 7.623169 0.000000 10 C 1.320533 1.357556 5.615746 9.703013 0.000000 11 C 2.204910 1.317445 5.583163 11.157990 2.082320 12 C 2.418122 3.593572 3.333827 9.964135 3.456341 13 C 3.285342 4.348502 2.954342 9.976369 4.247251 14 C 4.581776 5.849127 2.474950 10.037631 5.682157 15 C 5.693213 6.839945 3.174214 10.358626 6.702283 16 C 4.650541 6.370736 1.302455 8.884082 5.912352 17 C 5.929080 7.971738 2.304212 7.761581 7.247743 18 C 5.119839 7.256059 1.376536 6.859500 6.414669 19 C 8.059129 10.156037 6.478419 1.161681 8.859290 20 C 5.473987 7.709498 2.456998 5.391651 6.673757 21 C 6.385326 8.648256 3.727505 4.830128 7.546629 22 C 7.093687 9.339000 4.870024 3.507950 8.134713 23 C 7.006586 9.183013 5.080944 2.591388 7.935534 24 C 6.179715 8.297571 4.239230 3.512036 7.101449 25 C 5.359507 7.519684 2.858686 4.834259 6.427784 26 C 4.036594 4.305304 4.417425 11.320627 4.632356 27 C 4.396479 4.328279 5.191056 11.506947 4.711975 28 C 5.485424 4.904443 6.542941 12.825827 5.567702 29 C 6.184102 5.422005 7.205716 13.902171 6.274236 30 C 5.934285 5.399207 6.674550 13.757646 6.213886 31 C 4.929892 4.865889 5.341760 12.530841 5.446237 32 H 2.098706 2.148565 6.224015 9.357314 1.081328 33 H 3.232983 2.146806 6.088811 12.119056 3.143458 34 H 3.106959 4.826345 1.961937 8.135982 4.195038 35 H 5.080122 6.129905 3.319105 10.934101 6.133260 36 H 6.794876 8.868302 3.346603 7.716495 8.101823 37 H 6.768213 9.004340 4.069462 5.634597 7.966501 38 H 7.929029 10.162321 5.831149 3.484724 8.942230 39 H 6.435968 8.413632 4.879567 3.492873 7.220003 40 H 4.950895 6.986106 2.505174 5.651432 5.987480 41 H 4.163719 4.335487 4.943157 10.708589 4.467761 42 H 7.129600 6.142032 8.281591 14.906471 7.097002 43 H 6.733356 6.106721 7.428068 14.660766 7.000901 44 H 3.250877 3.984205 4.059859 10.900765 4.122418 45 H 2.487657 4.185904 2.716077 9.138268 3.728528 46 H 5.559361 6.814829 2.986337 9.628146 6.538357 47 H 6.593628 7.846260 3.479736 10.549763 7.670556 48 H 6.047760 6.848034 4.177153 11.314934 6.911504 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562550 0.000000 15 C 5.821607 3.911769 2.549807 1.531563 0.000000 16 C 5.411927 2.954074 2.511768 1.501185 2.480221 17 C 7.171018 4.752176 4.800033 3.910666 4.681100 18 C 6.593319 4.336881 4.250171 3.666145 4.352799 19 C 10.202820 8.888185 8.893346 8.907451 9.258985 20 C 7.271336 5.300913 5.255679 4.925310 5.481078 21 C 8.272347 6.345589 6.502006 6.139203 6.773101 22 C 9.127283 7.416891 7.563713 7.334291 7.885257 23 C 9.096439 7.600776 7.594319 7.530713 7.930747 24 C 8.191786 6.751630 6.558822 6.582096 6.864908 25 C 7.234121 5.558581 5.305974 5.221480 5.556743 26 C 3.230172 2.504414 1.521249 2.531926 2.999768 27 C 3.569429 3.558455 2.528497 3.625196 3.677366 28 C 4.230531 4.694249 3.802968 4.775321 4.685261 29 C 4.586171 5.051952 4.343664 5.125004 5.128691 30 C 4.321000 4.372162 3.842952 4.418885 4.665585 31 C 3.655470 3.097697 2.557469 3.116084 3.629431 32 H 3.125897 4.441733 5.175453 6.581345 7.545505 33 H 1.081481 2.862226 3.513114 4.834740 5.836064 34 H 4.224108 2.612100 1.920589 2.522129 3.114202 35 H 4.919233 2.756656 2.168321 1.093923 2.157348 36 H 8.097510 5.711071 5.859851 4.948263 5.682670 37 H 8.542773 6.506239 6.797167 6.307363 7.053588 38 H 9.975666 8.282319 8.528570 8.268698 8.867386 39 H 8.417543 7.205658 6.898354 7.057237 7.205207 40 H 6.667127 5.065705 4.582032 4.589943 4.777627 41 H 3.818483 3.793143 2.718166 3.868246 3.826080 42 H 5.414364 6.097522 5.427263 6.178231 6.098898 43 H 5.003273 5.053285 4.690702 5.090458 5.379712 44 H 2.758365 1.091994 2.186480 2.829827 4.238526 45 H 3.312803 1.091704 2.178378 2.733828 4.167884 46 H 5.954821 4.192828 2.758007 2.160460 1.092078 47 H 6.793761 4.714333 3.506119 2.173488 1.093150 48 H 5.798518 4.234343 2.812103 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731677 6.613838 5.697838 0.000000 20 C 3.591266 2.536240 1.467993 4.229982 0.000000 21 C 4.719338 3.032380 2.501762 3.717442 1.401131 22 C 5.973002 4.409441 3.771987 2.451852 2.422368 23 C 6.318627 5.208980 4.268148 1.429710 2.800276 24 C 5.530928 4.941837 3.759071 2.453572 2.421994 25 C 4.147833 3.761053 2.481839 3.719792 1.400701 26 C 3.852795 6.226895 5.739582 10.265881 6.742933 27 C 4.873265 7.233874 6.554312 10.517457 7.367859 28 C 6.129249 8.526838 7.908900 11.856997 8.750573 29 C 6.570027 8.971560 8.541869 12.893613 9.534153 30 C 5.856053 8.187006 7.939921 12.698233 9.067049 31 C 4.508419 6.820100 6.580719 11.450641 7.731529 32 H 6.688312 7.830223 6.908317 8.609401 6.949242 33 H 5.700579 7.607692 7.159502 11.135463 7.986575 34 H 2.483593 4.219901 3.197890 7.076833 3.786502 35 H 2.118834 4.259066 4.327727 9.790433 5.694044 36 H 3.491324 1.080409 2.211997 6.608844 2.937749 37 H 4.827950 2.745139 2.728081 4.583872 2.160438 38 H 6.864517 5.076598 4.648538 2.669480 3.407052 39 H 6.172370 5.881476 4.629477 2.673094 3.406299 40 H 3.761162 4.026024 2.677763 4.596303 2.148631 41 H 4.897252 7.141831 6.286028 9.762343 6.913252 42 H 7.636812 10.040788 9.621037 13.913830 10.607293 43 H 6.494981 8.736939 8.632569 13.583283 9.834337 44 H 3.382131 5.117598 4.973214 9.809853 6.076330 45 H 2.537405 3.880343 3.478106 8.047457 4.408026 46 H 2.759002 4.803019 4.190976 8.565582 5.084141 47 H 2.698363 4.505252 4.412761 9.441841 5.596071 48 H 3.433131 5.713482 5.405730 10.231506 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410876 1.401180 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012633 9.050693 9.006038 7.897745 6.689875 27 C 8.695213 9.599926 9.356593 8.136445 7.054966 28 C 10.079026 10.984785 10.719857 9.480495 8.422921 29 C 10.824664 11.830414 11.693704 10.510579 9.371492 30 C 10.292306 11.397820 11.423683 10.334736 9.106937 31 C 8.933782 10.062876 10.147786 9.108602 7.848826 32 H 7.726435 8.140441 7.832535 7.055619 6.582502 33 H 9.019342 9.958307 9.980364 9.054471 8.016796 34 H 5.113313 5.994109 5.829345 4.705891 3.525515 35 H 6.797090 8.064161 8.390535 7.529036 6.155322 36 H 2.933258 4.254303 5.276106 5.284501 4.287113 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404782 2.154417 1.084849 2.148794 40 H 3.393085 3.871265 3.396392 2.145412 1.084335 41 H 8.258639 9.048277 8.672592 7.399970 6.420429 42 H 11.903665 12.898415 12.733813 11.531280 10.414138 43 H 11.011578 12.169557 12.280106 11.238606 9.978212 44 H 7.040270 8.188983 8.494845 7.714719 6.486247 45 H 5.352233 6.446516 6.739419 6.015306 4.828192 46 H 6.441304 7.424577 7.300428 6.139726 4.911868 47 H 6.796903 7.949348 8.099206 7.128045 5.817943 48 H 7.831937 8.930472 8.926178 7.808724 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611146 5.560083 6.390689 7.185729 7.225752 33 H 3.025409 3.438834 3.827280 3.878903 3.505803 34 H 3.193727 3.607713 4.993594 5.873767 5.631551 35 H 2.748973 4.031458 4.988178 5.038060 4.081649 36 H 7.280633 8.309336 9.596963 10.010463 9.180828 37 H 8.314910 9.137469 10.505999 11.136376 10.479800 38 H 10.029720 10.623282 12.008918 12.824326 12.346059 39 H 8.121703 8.175727 9.467916 10.592325 10.558344 40 H 5.868452 6.119160 7.467266 8.466207 8.293081 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715347 3.948759 4.877123 4.928633 4.004488 45 H 3.453038 4.474036 5.692962 6.109532 5.407962 46 H 3.322196 3.670047 4.771181 5.480153 5.254099 47 H 4.008767 4.737806 5.665787 5.992545 5.434383 48 H 2.662396 3.192086 3.949807 4.272442 3.887353 31 32 33 34 35 31 C 0.000000 32 H 6.490682 0.000000 33 H 3.052325 4.158299 0.000000 34 H 4.430691 4.822246 4.808070 0.000000 35 H 2.807474 7.106729 4.793401 3.518983 0.000000 36 H 7.816813 8.631819 8.543859 5.258354 5.204846 37 H 9.100196 8.215374 9.227740 5.649260 6.812184 38 H 10.996817 8.904252 10.812730 7.019762 8.936642 39 H 9.407903 7.081240 9.301183 4.984538 8.066284 40 H 7.091784 6.215286 7.405719 2.731325 5.606508 41 H 3.368342 5.172695 3.973061 3.164629 4.516602 42 H 3.389504 7.965449 4.643333 6.927120 6.047156 43 H 2.133472 8.032145 4.069611 6.551268 4.550153 44 H 2.775172 5.156290 2.734512 3.611921 2.594808 45 H 4.087957 4.572745 3.812816 2.518250 3.038803 46 H 4.258855 7.272831 6.122199 2.676362 3.059560 47 H 4.440081 8.507063 6.783146 3.933817 2.523653 48 H 3.086964 7.800583 5.644999 3.769896 2.476789 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718784 2.461848 0.000000 39 H 6.299335 4.955673 4.297981 0.000000 40 H 4.754576 4.294941 4.956053 2.478379 0.000000 41 H 8.218182 8.812495 10.093440 7.335942 5.439470 42 H 11.075723 12.220318 13.896835 11.572380 9.489719 43 H 9.680618 11.114289 13.085616 11.515851 9.207502 44 H 6.009827 7.058685 8.999974 8.225997 6.039478 45 H 4.786949 5.462754 7.270692 6.585732 4.512087 46 H 5.816214 6.879737 8.452526 6.364833 4.026442 47 H 5.399142 6.987015 8.883096 7.543803 5.152022 48 H 6.713360 8.115235 9.923415 8.071543 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433279 5.925587 4.483960 0.000000 45 H 4.548284 7.165864 6.054869 1.776249 0.000000 46 H 3.505795 6.443020 6.090423 4.754885 4.373842 47 H 4.904111 6.914494 6.016784 4.936840 4.823152 48 H 3.546381 5.176237 4.590429 4.427819 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340536 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5078745260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4704591688 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000008 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000001028 -0.000000561 2 9 0.000000205 -0.000000361 -0.000000123 3 9 0.000000844 0.000000821 0.000000340 4 8 0.000000458 0.000000065 -0.000000104 5 7 -0.000000894 -0.000000737 0.000000509 6 7 -0.000001049 0.000000695 -0.000000080 7 7 -0.000000332 0.000000252 0.000001313 8 7 0.000000327 -0.000000968 -0.000000117 9 7 -0.000000343 0.000000137 0.000000194 10 6 0.000000057 0.000001101 0.000000539 11 6 -0.000000721 0.000000641 0.000000563 12 6 -0.000000357 0.000000206 -0.000000065 13 6 -0.000000194 -0.000000066 -0.000000426 14 6 0.000000678 0.000000058 -0.000000416 15 6 0.000000601 -0.000000360 -0.000000416 16 6 -0.000000482 -0.000000046 -0.000000372 17 6 -0.000000440 -0.000000883 -0.000000441 18 6 -0.000000458 0.000000225 -0.000000446 19 6 -0.000000528 0.000000847 -0.000000060 20 6 0.000000112 -0.000000329 -0.000000141 21 6 -0.000000264 -0.000000454 0.000000088 22 6 0.000000186 -0.000000567 -0.000000145 23 6 -0.000000233 -0.000000151 0.000000091 24 6 0.000000036 0.000000141 0.000000544 25 6 0.000000319 -0.000000213 -0.000000043 26 6 -0.000000140 0.000000413 0.000000052 27 6 0.000000402 0.000000560 0.000000345 28 6 0.000000507 0.000000687 -0.000000009 29 6 0.000000366 0.000000467 0.000000209 30 6 0.000000436 0.000000041 0.000000087 31 6 0.000000159 -0.000000177 -0.000000149 32 1 -0.000000898 0.000000718 0.000000836 33 1 -0.000000707 0.000000194 0.000000168 34 1 0.000000224 0.000000011 0.000000482 35 1 -0.000000008 -0.000000562 -0.000000415 36 1 -0.000000157 -0.000001012 -0.000000717 37 1 -0.000000565 -0.000000596 -0.000000434 38 1 -0.000000553 -0.000000409 -0.000000307 39 1 0.000000057 0.000000507 0.000000305 40 1 0.000000232 0.000000220 0.000000033 41 1 0.000000621 0.000000423 0.000000338 42 1 0.000000636 0.000000445 0.000000212 43 1 0.000000234 -0.000000128 -0.000000099 44 1 -0.000000660 -0.000000233 -0.000000072 45 1 -0.000000521 -0.000000101 0.000000178 46 1 0.000000801 -0.000000054 -0.000000239 47 1 0.000000840 -0.000000297 -0.000000627 48 1 0.000000852 -0.000000143 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001313 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000745 RMS 0.000000159 Search for a local minimum. Step number 75 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 3.46D-11 DEPred=-1.77D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00188 0.00256 0.00328 0.00406 0.00602 Eigenvalues --- 0.00738 0.00879 0.00950 0.01068 0.01511 Eigenvalues --- 0.01735 0.01835 0.01938 0.02007 0.02050 Eigenvalues --- 0.02078 0.02129 0.02138 0.02155 0.02180 Eigenvalues --- 0.02197 0.02208 0.02213 0.02224 0.02243 Eigenvalues --- 0.02255 0.02278 0.02280 0.02326 0.02403 Eigenvalues --- 0.02541 0.02835 0.03476 0.04420 0.04647 Eigenvalues --- 0.04827 0.05018 0.05236 0.05334 0.05463 Eigenvalues --- 0.05636 0.05702 0.05937 0.06868 0.06961 Eigenvalues --- 0.08045 0.08057 0.08610 0.09472 0.11472 Eigenvalues --- 0.14415 0.14835 0.14879 0.15155 0.15413 Eigenvalues --- 0.15689 0.15851 0.15891 0.15936 0.15985 Eigenvalues --- 0.16001 0.16018 0.16048 0.17207 0.17995 Eigenvalues --- 0.18125 0.19356 0.19591 0.20678 0.21408 Eigenvalues --- 0.21882 0.22092 0.22471 0.22888 0.23353 Eigenvalues --- 0.23435 0.23775 0.23846 0.24526 0.24944 Eigenvalues --- 0.24965 0.25278 0.25647 0.25954 0.26167 Eigenvalues --- 0.27334 0.28142 0.29407 0.29922 0.31046 Eigenvalues --- 0.31719 0.32710 0.33781 0.34162 0.34449 Eigenvalues --- 0.34552 0.34656 0.34887 0.35298 0.35353 Eigenvalues --- 0.35407 0.35451 0.35530 0.35581 0.35654 Eigenvalues --- 0.35801 0.36239 0.36505 0.36957 0.37795 Eigenvalues --- 0.38276 0.40015 0.40768 0.41074 0.42423 Eigenvalues --- 0.43198 0.44757 0.45230 0.45554 0.46101 Eigenvalues --- 0.46623 0.47503 0.47517 0.47865 0.47992 Eigenvalues --- 0.48897 0.49518 0.50811 0.52218 0.52648 Eigenvalues --- 0.53436 0.53836 0.54877 0.56147 0.57370 Eigenvalues --- 0.60707 0.64444 1.26545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.10319439D-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= 1.87767653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 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R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10743 -0.00000 0.00000 -0.00001 -0.00001 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.895725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932657 6.655192 2 9 0 -2.048454 10.786326 2.831783 3 9 0 2.369586 9.510057 -0.033303 4 8 0 1.063258 8.401865 4.432473 5 7 0 1.116161 11.122833 5.115050 6 7 0 2.082061 10.826795 6.007284 7 7 0 2.796602 12.409255 4.554798 8 7 0 -0.504010 7.371631 6.474174 9 7 0 3.790340 4.335404 11.992558 10 6 0 3.063911 11.625420 5.630485 11 6 0 1.562601 12.059143 4.254255 12 6 0 -0.124545 10.393507 5.118204 13 6 0 -0.076256 9.167879 4.167954 14 6 0 -1.366547 8.305739 4.350768 15 6 0 -1.345551 7.084256 3.427066 16 6 0 -1.491310 7.859259 5.778580 17 6 0 -2.204455 7.262024 8.025260 18 6 0 -0.879871 7.033827 7.754591 19 6 0 3.001859 4.798000 11.275757 20 6 0 0.115776 6.469313 8.673839 21 6 0 -0.119570 6.404950 10.053563 22 6 0 0.820876 5.856407 10.908799 23 6 0 2.028331 5.364749 10.395354 24 6 0 2.278113 5.434453 9.019404 25 6 0 1.328999 5.981841 8.171421 26 6 0 0.036604 9.654006 2.730894 27 6 0 1.163760 9.344263 1.971468 28 6 0 1.277956 9.821952 0.674980 29 6 0 0.301313 10.612543 0.089008 30 6 0 -0.827805 10.929822 0.836437 31 6 0 -0.939403 10.449646 2.130137 32 1 0 4.007944 11.647172 6.157361 33 1 0 0.960237 12.445476 3.443388 34 1 0 0.944305 8.018628 5.319623 35 1 0 -2.230679 8.930543 4.106714 36 1 0 -2.751816 7.052561 8.932896 37 1 0 -1.038892 6.806119 10.468496 38 1 0 0.634303 5.812723 11.976568 39 1 0 3.215043 5.056901 8.623786 40 1 0 1.516982 6.032255 7.104695 41 1 0 1.949469 8.739793 2.406814 42 1 0 0.429798 10.968729 -0.926752 43 1 0 -1.624427 11.544375 0.431900 44 1 0 -0.941870 11.060917 4.837144 45 1 0 -0.279912 10.058419 6.145529 46 1 0 -0.449796 6.490514 3.621305 47 1 0 -2.227591 6.459941 3.592032 48 1 0 -1.333197 7.398124 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646096 4.234456 4.783067 0.000000 5 N 5.422771 3.916801 5.538741 2.805776 0.000000 6 N 5.875156 5.210240 6.189117 3.065661 1.347844 7 N 7.611281 5.392332 5.444113 4.367908 2.189211 8 N 2.554530 5.226133 7.428168 2.772410 4.306239 9 N 9.348538 12.634307 13.168785 9.007106 10.025994 10 C 7.164593 5.888386 6.085667 3.978587 2.076535 11 C 6.596576 4.084508 5.052941 3.695509 1.347943 12 C 4.077572 3.013877 5.791303 2.418210 1.439193 13 C 4.024878 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987579 5.884653 2.433078 3.831969 15 C 3.720678 3.814939 5.626803 2.923918 5.021894 16 C 1.737434 4.190674 7.170051 2.938068 4.229668 17 C 1.715597 6.278315 9.534985 4.988517 5.865293 18 C 2.543125 6.299276 8.794429 4.084574 5.260351 19 C 8.189819 11.518090 12.267766 7.973490 9.028493 20 C 3.982412 7.579585 9.494214 4.756224 5.943147 21 C 4.703172 8.664361 10.843544 6.081398 6.940775 22 C 6.076482 9.888141 11.639470 6.962823 7.835175 23 C 6.764798 10.159787 11.227507 6.761020 7.865698 24 C 6.291202 9.254641 9.928263 5.596547 6.996555 25 C 4.975424 7.937380 8.991586 4.461711 5.984690 26 C 5.246047 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818350 3.615856 2.346953 4.932884 5.117173 30 C 6.893056 2.343497 3.604925 4.785202 4.703486 31 C 5.569077 1.354863 4.063583 3.674889 3.686221 32 H 7.937942 6.962792 6.750985 4.709398 3.118293 33 H 6.803113 3.489851 4.763436 4.164096 2.137323 34 H 4.155318 4.775575 5.736689 0.973682 3.115683 35 H 2.840152 2.258890 6.215948 3.351961 4.126041 36 H 2.453374 7.187440 10.614177 6.052208 6.790015 37 H 4.428950 8.670678 11.367356 6.587793 7.206779 38 H 6.778183 10.749931 12.685365 7.987555 8.689643 39 H 7.116376 9.699382 9.771929 5.778068 7.315195 40 H 4.911494 7.319242 7.985803 3.600235 5.480268 41 H 6.564639 4.511351 2.593063 2.236707 3.702408 42 H 8.854142 4.505729 2.586262 5.975898 6.082616 43 H 7.323766 2.552230 4.506329 5.753574 5.442464 44 H 4.157458 2.306816 6.090333 3.354826 2.077633 45 H 3.481519 3.826030 6.745258 2.735478 2.035653 46 H 4.211270 4.651135 5.515679 2.569161 5.112913 47 H 3.483172 4.396325 6.601537 3.912429 5.936567 48 H 4.615692 3.492191 4.898574 3.310917 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340958 6.321053 0.000000 9 N 8.993324 11.022471 7.623167 0.000000 10 C 1.320533 1.357555 5.615745 9.702989 0.000000 11 C 2.204910 1.317445 5.583161 11.157969 2.082320 12 C 2.418121 3.593573 3.333824 9.964119 3.456341 13 C 3.285342 4.348503 2.954342 9.976363 4.247252 14 C 4.581776 5.849127 2.474951 10.037629 5.682158 15 C 5.693211 6.839944 3.174215 10.358630 6.702282 16 C 4.650544 6.370737 1.302456 8.884081 5.912355 17 C 5.929084 7.971741 2.304212 7.761580 7.247748 18 C 5.119837 7.256057 1.376536 6.859499 6.414668 19 C 8.059107 10.156014 6.478417 1.161681 8.859266 20 C 5.473979 7.709490 2.456998 5.391650 6.673750 21 C 6.385316 8.648245 3.727504 4.830126 7.546620 22 C 7.093673 9.338985 4.870023 3.507949 8.134698 23 C 7.006568 9.182995 5.080943 2.591387 7.935515 24 C 6.179697 8.297554 4.239229 3.512034 7.101431 25 C 5.359494 7.519673 2.858686 4.834257 6.427773 26 C 4.036590 4.305300 4.417426 11.320622 4.632353 27 C 4.396474 4.328272 5.191059 11.506947 4.711969 28 C 5.485414 4.904428 6.542945 12.825828 5.567690 29 C 6.184089 5.421985 7.205720 13.902168 6.274220 30 C 5.934272 5.399190 6.674552 13.757639 6.213872 31 C 4.929884 4.865879 5.341760 12.530833 5.446229 32 H 2.098706 2.148565 6.224014 9.357287 1.081327 33 H 3.232983 2.146807 6.088809 12.119037 3.143458 34 H 3.106955 4.826341 1.961941 8.135976 4.195035 35 H 5.080125 6.129908 3.319106 10.934099 6.133264 36 H 6.794881 8.868306 3.346603 7.716494 8.101829 37 H 6.768205 9.004331 4.069461 5.634597 7.966493 38 H 7.929015 10.162305 5.831148 3.484723 8.942215 39 H 6.435947 8.413612 4.879566 3.492871 7.219981 40 H 4.950883 6.986096 2.505174 5.651430 5.987469 41 H 4.163718 4.335485 4.943162 10.708592 4.467761 42 H 7.129585 6.142009 8.281596 14.906469 7.096982 43 H 6.733341 6.106702 7.428069 14.660757 7.000884 44 H 3.250877 3.984207 4.059855 10.900747 4.122419 45 H 2.487655 4.185904 2.716075 9.138249 3.728527 46 H 5.559364 6.814837 2.986330 9.628142 6.538364 47 H 6.593631 7.846259 3.479749 10.549787 7.670558 48 H 6.047748 6.848021 4.177150 11.314930 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954074 2.511769 1.501186 2.480221 17 C 7.171020 4.752176 4.800034 3.910668 4.681101 18 C 6.593316 4.336877 4.250170 3.666146 4.352800 19 C 10.202800 8.888169 8.893340 8.907450 9.258989 20 C 7.271328 5.300904 5.255677 4.925311 5.481082 21 C 8.272337 6.345579 6.502003 6.139204 6.773104 22 C 9.127269 7.416878 7.563708 7.334291 7.885261 23 C 9.096422 7.600762 7.594313 7.530713 7.930752 24 C 8.191771 6.751618 6.558818 6.582096 6.864913 25 C 7.234110 5.558571 5.305971 5.221480 5.556747 26 C 3.230167 2.504412 1.521249 2.531926 2.999771 27 C 3.569420 3.558453 2.528498 3.625197 3.677369 28 C 4.230516 4.694244 3.802969 4.775324 4.685270 29 C 4.586151 5.051944 4.343663 5.125007 5.128704 30 C 4.320982 4.372154 3.842951 4.418888 4.665597 31 C 3.655460 3.097691 2.557469 3.116086 3.629439 32 H 3.125897 4.441732 5.175454 6.581345 7.545503 33 H 1.081481 2.862226 3.513112 4.834737 5.836061 34 H 4.224105 2.612099 1.920590 2.522133 3.114204 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097514 5.711072 5.859852 4.948265 5.682671 37 H 8.542764 6.506228 6.797162 6.307362 7.053590 38 H 9.975651 8.282306 8.528565 8.268698 8.867390 39 H 8.417526 7.205644 6.898350 7.057237 7.205212 40 H 6.667118 5.065696 4.582030 4.589944 4.777631 41 H 3.818480 3.793144 2.718168 3.868245 3.826079 42 H 5.414341 6.097514 5.427263 6.178235 6.098913 43 H 5.003253 5.053276 4.690700 5.090461 5.379727 44 H 2.758368 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091705 2.178380 2.733832 4.167887 46 H 5.954829 4.192833 2.758014 2.160460 1.092079 47 H 6.793759 4.714334 3.506118 2.173487 1.093150 48 H 5.798508 4.234339 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032381 2.501763 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800276 24 C 5.530928 4.941838 3.759071 2.453570 2.421994 25 C 4.147833 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265876 6.742933 27 C 4.873268 7.233878 6.554316 10.517457 7.367862 28 C 6.129253 8.526842 7.908904 11.856998 8.750577 29 C 6.570031 8.971563 8.541871 12.893610 9.534154 30 C 5.856055 8.187006 7.939920 12.698226 9.067047 31 C 4.508419 6.820100 6.580717 11.450633 7.731525 32 H 6.688314 7.830227 6.908316 8.609374 6.949234 33 H 5.700578 7.607693 7.159498 11.135443 7.986567 34 H 2.483598 4.219906 3.197893 7.076828 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608843 2.937749 37 H 4.827949 2.745139 2.728080 4.583871 2.160437 38 H 6.864517 5.076599 4.648539 2.669479 3.407051 39 H 6.172371 5.881476 4.629477 2.673093 3.406299 40 H 3.761162 4.026024 2.677764 4.596303 2.148631 41 H 4.897255 7.141836 6.286033 9.762346 6.913257 42 H 7.636815 10.040790 9.621040 13.913828 10.607295 43 H 6.494983 8.736938 8.632567 13.583274 9.834334 44 H 3.382129 5.117596 4.973208 9.809834 6.076320 45 H 2.537409 3.880345 3.478102 8.047438 4.408016 46 H 2.758994 4.803007 4.190967 8.565579 5.084134 47 H 2.698369 4.505262 4.412776 9.441865 5.596090 48 H 3.433132 5.713485 5.405730 10.231503 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050689 9.006034 7.897744 6.689874 27 C 8.695214 9.599927 9.356595 8.136448 7.054970 28 C 10.079028 10.984786 10.719860 9.480500 8.422926 29 C 10.824663 11.830412 11.693703 10.510581 9.371496 30 C 10.292301 11.397814 11.423678 10.334735 9.106937 31 C 8.933776 10.062869 10.147779 9.108598 7.848824 32 H 7.726425 8.140425 7.832514 7.055599 6.582489 33 H 9.019332 9.958294 9.980348 9.054457 8.016786 34 H 5.113313 5.994107 5.829342 4.705888 3.525513 35 H 6.797089 8.064159 8.390534 7.529036 6.155323 36 H 2.933259 4.254304 5.276106 5.284500 4.287112 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048281 8.672596 7.399975 6.420434 42 H 11.903663 12.898413 12.733813 11.531284 10.414143 43 H 11.011570 12.169548 12.280099 11.238603 9.978211 44 H 7.040258 8.188967 8.494829 7.714706 6.486236 45 H 5.352221 6.446501 6.739402 6.015290 4.828180 46 H 6.441297 7.424572 7.300424 6.139725 4.911864 47 H 6.796923 7.949370 8.099229 7.128069 5.817965 48 H 7.831937 8.930471 8.926176 7.808721 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611143 5.560078 6.390678 7.185713 7.225738 33 H 3.025400 3.438821 3.827259 3.878877 3.505780 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081651 36 H 7.280634 8.309339 9.596967 10.010465 9.180828 37 H 8.314905 9.137469 10.505998 11.136372 10.479792 38 H 10.029716 10.623282 12.008918 12.824322 12.346051 39 H 8.121701 8.175730 9.467921 10.592328 10.558343 40 H 5.868453 6.119165 7.467274 8.466212 8.293084 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877118 4.928624 4.004479 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322213 3.670069 4.771209 5.480183 5.254125 47 H 4.008765 4.737806 5.665790 5.992548 5.434385 48 H 2.662390 3.192075 3.949805 4.272451 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052310 4.158300 0.000000 34 H 4.430692 4.822242 4.808066 0.000000 35 H 2.807476 7.106732 4.793401 3.518987 0.000000 36 H 7.816812 8.631824 8.543861 5.258359 5.204848 37 H 9.100188 8.215366 9.227731 5.649261 6.812181 38 H 10.996809 8.904236 10.812715 7.019760 8.936640 39 H 9.407901 7.081215 9.301167 4.984533 8.066284 40 H 7.091784 6.215273 7.405710 2.731321 5.606508 41 H 3.368342 5.172695 3.973053 3.164632 4.516601 42 H 3.389503 7.965430 4.643304 6.927122 6.047158 43 H 2.133472 8.032128 4.069586 6.551269 4.550155 44 H 2.775166 5.156290 2.734515 3.611920 2.594812 45 H 4.087953 4.572743 3.812817 2.518249 3.038810 46 H 4.258875 7.272836 6.122207 2.676366 3.059560 47 H 4.440080 8.507066 6.783139 3.933828 2.523645 48 H 3.086974 7.800569 5.644988 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299334 4.955672 4.297980 0.000000 40 H 4.754575 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812498 10.093444 7.335947 5.439476 42 H 11.075726 12.220314 13.896831 11.572384 9.489726 43 H 9.680617 11.114279 13.085605 11.515850 9.207503 44 H 6.009825 7.058672 8.999958 8.225983 6.039469 45 H 4.786952 5.462743 7.270677 6.585716 4.512076 46 H 5.816201 6.879729 8.452520 6.364833 4.026440 47 H 5.399152 6.987031 8.883118 7.543828 5.152043 48 H 6.713364 8.115236 9.923414 8.071539 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925578 4.483949 0.000000 45 H 4.548286 7.165858 6.054861 1.776249 0.000000 46 H 3.505812 6.443052 6.090450 4.754890 4.373845 47 H 4.904110 6.914499 6.016786 4.936837 4.823158 48 H 3.546361 5.176248 4.590449 4.427820 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085412339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711258499 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000012 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000835 -0.000000600 2 9 0.000000211 -0.000000492 -0.000000429 3 9 0.000000966 0.000000784 0.000000288 4 8 0.000000372 0.000000310 0.000000132 5 7 -0.000000666 -0.000000067 0.000000300 6 7 -0.000000664 0.000000620 0.000000227 7 7 -0.000000448 0.000000611 0.000000814 8 7 0.000000166 -0.000000368 -0.000000231 9 7 -0.000000212 0.000000326 0.000000321 10 6 -0.000000504 0.000000536 0.000000885 11 6 -0.000000877 0.000000266 0.000000576 12 6 -0.000000302 -0.000000053 0.000000055 13 6 0.000000075 -0.000000069 -0.000000013 14 6 0.000000222 -0.000000344 -0.000000316 15 6 0.000000643 -0.000000239 -0.000000416 16 6 -0.000000063 -0.000000334 -0.000000454 17 6 -0.000000078 -0.000000852 -0.000000565 18 6 -0.000000297 -0.000000270 -0.000000066 19 6 -0.000000384 0.000000233 0.000000040 20 6 -0.000000088 -0.000000210 -0.000000332 21 6 -0.000000388 -0.000000437 -0.000000158 22 6 -0.000000127 -0.000000378 -0.000000113 23 6 -0.000000152 0.000000022 0.000000039 24 6 0.000000035 0.000000153 0.000000301 25 6 0.000000223 -0.000000040 0.000000040 26 6 -0.000000008 0.000000397 -0.000000042 27 6 0.000000417 0.000000415 0.000000365 28 6 0.000000491 0.000000608 0.000000144 29 6 0.000000306 0.000000488 0.000000116 30 6 0.000000263 -0.000000001 0.000000186 31 6 -0.000000043 0.000000100 -0.000000004 32 1 -0.000000784 0.000000787 0.000000879 33 1 -0.000000617 0.000000334 0.000000277 34 1 0.000000045 0.000000157 0.000000071 35 1 0.000000140 -0.000000413 -0.000000432 36 1 -0.000000226 -0.000000948 -0.000000723 37 1 -0.000000498 -0.000000673 -0.000000394 38 1 -0.000000555 -0.000000393 -0.000000179 39 1 0.000000129 0.000000459 0.000000280 40 1 0.000000239 0.000000145 0.000000055 41 1 0.000000626 0.000000498 0.000000357 42 1 0.000000612 0.000000449 0.000000141 43 1 0.000000280 -0.000000145 -0.000000132 44 1 -0.000000406 -0.000000256 -0.000000063 45 1 -0.000000528 -0.000000267 0.000000004 46 1 0.000000814 -0.000000044 -0.000000286 47 1 0.000000838 -0.000000405 -0.000000574 48 1 0.000000793 -0.000000165 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000072 Search for a local minimum. Step number 76 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= -5.68D-11 DEPred=-1.90D-11 R= 3.00D+00 Trust test= 3.00D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00121 0.00287 0.00365 0.00434 0.00523 Eigenvalues --- 0.00746 0.00868 0.00906 0.01295 0.01432 Eigenvalues --- 0.01703 0.01833 0.01980 0.02009 0.02070 Eigenvalues --- 0.02128 0.02133 0.02149 0.02155 0.02189 Eigenvalues --- 0.02198 0.02203 0.02218 0.02234 0.02240 Eigenvalues --- 0.02250 0.02279 0.02304 0.02382 0.02448 Eigenvalues --- 0.02543 0.02832 0.03792 0.04434 0.04754 Eigenvalues --- 0.04903 0.05120 0.05236 0.05299 0.05552 Eigenvalues --- 0.05575 0.05687 0.05859 0.06863 0.07355 Eigenvalues --- 0.07866 0.08219 0.08860 0.09663 0.11167 Eigenvalues --- 0.14022 0.14578 0.14810 0.15225 0.15400 Eigenvalues --- 0.15734 0.15815 0.15888 0.15953 0.15992 Eigenvalues --- 0.16000 0.16046 0.16079 0.17097 0.18247 Eigenvalues --- 0.18845 0.19234 0.19739 0.20259 0.20993 Eigenvalues --- 0.22061 0.22193 0.22384 0.22990 0.23083 Eigenvalues --- 0.23367 0.23715 0.23820 0.24564 0.24821 Eigenvalues --- 0.24985 0.25488 0.25765 0.25900 0.26248 Eigenvalues --- 0.26489 0.28665 0.29484 0.29859 0.30903 Eigenvalues --- 0.32009 0.33240 0.33853 0.34002 0.34385 Eigenvalues --- 0.34523 0.34602 0.34955 0.35264 0.35413 Eigenvalues --- 0.35442 0.35492 0.35583 0.35661 0.35714 Eigenvalues --- 0.35744 0.36266 0.36723 0.37575 0.38267 Eigenvalues --- 0.39067 0.39721 0.40456 0.41539 0.42536 Eigenvalues --- 0.43708 0.45360 0.45448 0.46125 0.46152 Eigenvalues --- 0.46799 0.47343 0.47461 0.47873 0.48351 Eigenvalues --- 0.49041 0.51286 0.51927 0.52429 0.52689 Eigenvalues --- 0.53997 0.55372 0.56249 0.58067 0.60382 Eigenvalues --- 0.62558 0.96579 1.27951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.18950204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21462969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07784 0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 0.00000 0.00000 0.00000 0.00000 -0.94569 D7 -3.04305 0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 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0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 -0.00000 0.00000 -0.00000 -0.00000 0.88567 D31 3.00945 -0.00000 0.00000 -0.00000 -0.00000 3.00945 D32 -1.15990 -0.00000 0.00000 -0.00000 -0.00000 -1.15990 D33 3.01983 -0.00000 0.00000 -0.00000 -0.00000 3.01983 D34 -1.13957 0.00000 0.00000 -0.00000 -0.00000 -1.13957 D35 0.97427 -0.00000 0.00000 -0.00000 -0.00000 0.97427 D36 -1.16879 -0.00000 0.00000 -0.00000 -0.00000 -1.16880 D37 0.95499 -0.00000 0.00000 -0.00000 -0.00000 0.95499 D38 3.06883 -0.00000 0.00000 -0.00000 -0.00000 3.06883 D39 -1.01890 -0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10531 -0.00000 0.00000 -0.00000 -0.00000 1.10531 D41 -3.11269 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D42 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 -0.00000 -0.00000 -1.01444 D44 1.05073 0.00000 0.00000 -0.00000 -0.00000 1.05073 D45 1.04332 0.00000 0.00000 -0.00000 -0.00000 1.04332 D46 -3.11565 0.00000 0.00000 -0.00000 -0.00000 -3.11565 D47 -1.05047 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-0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.843268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932662 6.655193 2 9 0 -2.048455 10.786324 2.831780 3 9 0 2.369585 9.510053 -0.033304 4 8 0 1.063260 8.401869 4.432474 5 7 0 1.116159 11.122837 5.115050 6 7 0 2.082058 10.826800 6.007286 7 7 0 2.796602 12.409257 4.554799 8 7 0 -0.504009 7.371633 6.474175 9 7 0 3.790336 4.335392 11.992556 10 6 0 3.063910 11.625424 5.630488 11 6 0 1.562602 12.059145 4.254255 12 6 0 -0.124546 10.393510 5.118203 13 6 0 -0.076256 9.167882 4.167954 14 6 0 -1.366546 8.305740 4.350769 15 6 0 -1.345549 7.084257 3.427068 16 6 0 -1.491308 7.859262 5.778582 17 6 0 -2.204453 7.262028 8.025261 18 6 0 -0.879869 7.033830 7.754592 19 6 0 3.001856 4.797992 11.275755 20 6 0 0.115777 6.469315 8.673840 21 6 0 -0.119570 6.404949 10.053563 22 6 0 0.820875 5.856403 10.908799 23 6 0 2.028330 5.364744 10.395353 24 6 0 2.278113 5.434451 9.019403 25 6 0 1.329000 5.981842 8.171421 26 6 0 0.036605 9.654007 2.730893 27 6 0 1.163761 9.344264 1.971468 28 6 0 1.277956 9.821949 0.674978 29 6 0 0.301311 10.612538 0.089005 30 6 0 -0.827807 10.929817 0.836434 31 6 0 -0.939404 10.449644 2.130135 32 1 0 4.007941 11.647176 6.157366 33 1 0 0.960239 12.445477 3.443386 34 1 0 0.944306 8.018633 5.319625 35 1 0 -2.230678 8.930544 4.106714 36 1 0 -2.751814 7.052564 8.932898 37 1 0 -1.038892 6.806117 10.468497 38 1 0 0.634301 5.812715 11.976567 39 1 0 3.215043 5.056899 8.623785 40 1 0 1.516984 6.032258 7.104695 41 1 0 1.949470 8.739795 2.406815 42 1 0 0.429795 10.968720 -0.926757 43 1 0 -1.624430 11.544367 0.431895 44 1 0 -0.941871 11.060920 4.837141 45 1 0 -0.279915 10.058424 6.145528 46 1 0 -0.449792 6.490517 3.621307 47 1 0 -2.227587 6.459940 3.592036 48 1 0 -1.333196 7.398124 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862880 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422768 3.916803 5.538745 2.805775 0.000000 6 N 5.875152 5.210241 6.189122 3.065660 1.347844 7 N 7.611278 5.392335 5.444118 4.367906 2.189211 8 N 2.554530 5.226133 7.428167 2.772410 4.306239 9 N 9.348537 12.634311 13.168788 9.007109 10.026002 10 C 7.164589 5.888389 6.085674 3.978585 2.076536 11 C 6.596574 4.084512 5.052945 3.695507 1.347943 12 C 4.077570 3.013877 5.791305 2.418210 1.439193 13 C 4.024877 2.879980 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720678 3.814937 5.626801 2.923919 5.021894 16 C 1.737434 4.190673 7.170051 2.938068 4.229667 17 C 1.715597 6.278315 9.534984 4.988517 5.865291 18 C 2.543125 6.299276 8.794428 4.084574 5.260351 19 C 8.189819 11.518093 12.267767 7.973492 9.028500 20 C 3.982412 7.579586 9.494214 4.756224 5.943149 21 C 4.703172 8.664363 10.843545 6.081399 6.940779 22 C 6.076482 9.888145 11.639471 6.962825 7.835180 23 C 6.764798 10.159790 11.227508 6.761021 7.865703 24 C 6.291201 9.254643 9.928263 5.596548 6.996560 25 C 4.975423 7.937380 8.991585 4.461711 5.984692 26 C 5.246046 2.374825 3.619987 2.348883 3.001183 27 C 6.417180 3.624639 2.345338 2.637188 3.612159 28 C 7.585796 4.080052 1.338132 4.022623 4.629549 29 C 7.818348 3.615856 2.346953 4.932884 5.117178 30 C 6.893054 2.343497 3.604925 4.785202 4.703489 31 C 5.569076 1.354863 4.063583 3.674889 3.686223 32 H 7.937938 6.962795 6.750993 4.709396 3.118294 33 H 6.803112 3.489855 4.763438 4.164093 2.137323 34 H 4.155316 4.775574 5.736690 0.973682 3.115681 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187441 10.614177 6.052207 6.790014 37 H 4.428950 8.670681 11.367357 6.587794 7.206783 38 H 6.778183 10.749935 12.685367 7.987557 8.689649 39 H 7.116375 9.699383 9.771928 5.778069 7.315199 40 H 4.911494 7.319242 7.985802 3.600234 5.480268 41 H 6.564638 4.511350 2.593063 2.236708 3.702409 42 H 8.854140 4.505729 2.586262 5.975898 6.082620 43 H 7.323764 2.552230 4.506329 5.753574 5.442468 44 H 4.157458 2.306817 6.090334 3.354826 2.077632 45 H 3.481515 3.826029 6.745260 2.735478 2.035653 46 H 4.211272 4.651132 5.515675 2.569161 5.112911 47 H 3.483172 4.396325 6.601535 3.912429 5.936566 48 H 4.615692 3.492190 4.898573 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321052 0.000000 9 N 8.993333 11.022478 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702997 0.000000 11 C 2.204910 1.317445 5.583161 11.157977 2.082320 12 C 2.418122 3.593573 3.333826 9.964127 3.456342 13 C 3.285342 4.348502 2.954342 9.976366 4.247252 14 C 4.581775 5.849126 2.474951 10.037629 5.682157 15 C 5.693210 6.839943 3.174213 10.358627 6.702281 16 C 4.650541 6.370735 1.302456 8.884081 5.912352 17 C 5.929081 7.971739 2.304212 7.761580 7.247745 18 C 5.119835 7.256055 1.376535 6.859499 6.414666 19 C 8.059114 10.156020 6.478417 1.161681 8.859273 20 C 5.473979 7.709490 2.456998 5.391650 6.673749 21 C 6.385318 8.648247 3.727505 4.830126 7.546621 22 C 7.093677 9.338989 4.870023 3.507949 8.134702 23 C 7.006573 9.182999 5.080943 2.591387 7.935519 24 C 6.179702 8.297556 4.239229 3.512034 7.101434 25 C 5.359496 7.519672 2.858686 4.834258 6.427773 26 C 4.036592 4.305301 4.417426 11.320625 4.632354 27 C 4.396477 4.328274 5.191059 11.506949 4.711972 28 C 5.485419 4.904433 6.542945 12.825830 5.567696 29 C 6.184094 5.421992 7.205719 13.902171 6.274227 30 C 5.934276 5.399196 6.674551 13.757642 6.213878 31 C 4.929886 4.865883 5.341760 12.530836 5.446232 32 H 2.098706 2.148565 6.224012 9.357295 1.081327 33 H 3.232983 2.146807 6.088809 12.119044 3.143459 34 H 3.106953 4.826338 1.961941 8.135979 4.195032 35 H 5.080124 6.129908 3.319106 10.934100 6.133264 36 H 6.794878 8.868304 3.346603 7.716493 8.101826 37 H 6.768207 9.004333 4.069461 5.634597 7.966494 38 H 7.929020 10.162310 5.831149 3.484723 8.942220 39 H 6.435952 8.413615 4.879566 3.492872 7.219985 40 H 4.950884 6.986094 2.505173 5.651430 5.987467 41 H 4.163720 4.335484 4.943162 10.708594 4.467762 42 H 7.129591 6.142017 8.281595 14.906472 7.096991 43 H 6.733346 6.106709 7.428069 14.660760 7.000891 44 H 3.250877 3.984207 4.059858 10.900755 4.122419 45 H 2.487656 4.185904 2.716076 9.138258 3.728528 46 H 5.559363 6.814835 2.986329 9.628139 6.538362 47 H 6.593629 7.846258 3.479746 10.549779 7.670557 48 H 6.047749 6.848023 4.177150 11.314927 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821605 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511768 1.501186 2.480221 17 C 7.171019 4.752176 4.800034 3.910667 4.681100 18 C 6.593316 4.336878 4.250170 3.666145 4.352799 19 C 10.202806 8.888175 8.893343 8.907450 9.258986 20 C 7.271329 5.300907 5.255677 4.925310 5.481080 21 C 8.272340 6.345583 6.502005 6.139204 6.773102 22 C 9.127274 7.416884 7.563711 7.334291 7.885259 23 C 9.096427 7.600768 7.594316 7.530713 7.930748 24 C 8.191774 6.751622 6.558820 6.582096 6.864910 25 C 7.234111 5.558574 5.305972 5.221480 5.556744 26 C 3.230168 2.504413 1.521249 2.531926 2.999771 27 C 3.569421 3.558454 2.528498 3.625197 3.677368 28 C 4.230519 4.694246 3.802969 4.775323 4.685268 29 C 4.586157 5.051946 4.343663 5.125006 5.128701 30 C 4.320987 4.372156 3.842951 4.418887 4.665595 31 C 3.655463 3.097692 2.557468 3.116085 3.629438 32 H 3.125897 4.441733 5.175454 6.581344 7.545503 33 H 1.081481 2.862226 3.513111 4.834738 5.836061 34 H 4.224102 2.612098 1.920590 2.522132 3.114204 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097513 5.711072 5.859852 4.948264 5.682670 37 H 8.542767 6.506233 6.797164 6.307363 7.053589 38 H 9.975657 8.282312 8.528568 8.268698 8.867387 39 H 8.417529 7.205649 6.898351 7.057237 7.205209 40 H 6.667117 5.065697 4.582030 4.589943 4.777628 41 H 3.818480 3.793145 2.718168 3.868246 3.826078 42 H 5.414348 6.097516 5.427263 6.178234 6.098909 43 H 5.003259 5.053277 4.690700 5.090460 5.379724 44 H 2.758368 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954827 4.192832 2.758013 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798509 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719339 3.032380 2.501762 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800276 24 C 5.530928 4.941837 3.759071 2.453570 2.421994 25 C 4.147833 3.761054 2.481840 3.719790 1.400701 26 C 3.852795 6.226896 5.739582 10.265879 6.742933 27 C 4.873267 7.233877 6.554315 10.517458 7.367861 28 C 6.129252 8.526842 7.908903 11.857000 8.750577 29 C 6.570030 8.971562 8.541870 12.893613 9.534154 30 C 5.856054 8.187006 7.939920 12.698229 9.067048 31 C 4.508419 6.820099 6.580717 11.450636 7.731526 32 H 6.688311 7.830223 6.908312 8.609381 6.949232 33 H 5.700578 7.607694 7.159498 11.135449 7.986568 34 H 2.483598 4.219906 3.197893 7.076830 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608842 2.937749 37 H 4.827950 2.745139 2.728080 4.583871 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172370 5.881476 4.629477 2.673093 3.406299 40 H 3.761162 4.026024 2.677763 4.596302 2.148630 41 H 4.897255 7.141836 6.286032 9.762348 6.913256 42 H 7.636814 10.040790 9.621039 13.913830 10.607295 43 H 6.494981 8.736937 8.632567 13.583277 9.834334 44 H 3.382131 5.117598 4.973210 9.809842 6.076324 45 H 2.537407 3.880344 3.478102 8.047446 4.408019 46 H 2.758995 4.803007 4.190967 8.565576 5.084133 47 H 2.698368 4.505260 4.412773 9.441859 5.596086 48 H 3.433132 5.713485 5.405729 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012631 9.050692 9.006036 7.897745 6.689875 27 C 8.695215 9.599928 9.356596 8.136449 7.054969 28 C 10.079029 10.984788 10.719861 9.480500 8.422926 29 C 10.824664 11.830414 11.693705 10.510582 9.371495 30 C 10.292303 11.397816 11.423681 10.334736 9.106937 31 C 8.933778 10.062871 10.147782 9.108600 7.848824 32 H 7.726425 8.140428 7.832518 7.055601 6.582488 33 H 9.019335 9.958299 9.980353 9.054460 8.016787 34 H 5.113314 5.994108 5.829343 4.705889 3.525513 35 H 6.797090 8.064160 8.390534 7.529036 6.155322 36 H 2.933259 4.254303 5.276105 5.284500 4.287112 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258644 9.048282 8.672597 7.399975 6.420434 42 H 11.903665 12.898415 12.733814 11.531284 10.414142 43 H 11.011572 12.169551 12.280102 11.238604 9.978211 44 H 7.040263 8.188974 8.494836 7.714711 6.486240 45 H 5.352226 6.446508 6.739409 6.015296 4.828184 46 H 6.441295 7.424569 7.300421 6.139722 4.911862 47 H 6.796918 7.949365 8.099223 7.128063 5.817960 48 H 7.831936 8.930470 8.926173 7.808719 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611145 5.560081 6.390685 7.185721 7.225744 33 H 3.025400 3.438820 3.827261 3.878881 3.505785 34 H 3.193729 3.607716 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309338 9.596966 10.010465 9.180828 37 H 8.314907 9.137470 10.506000 11.136374 10.479794 38 H 10.029719 10.623284 12.008920 12.824325 12.346054 39 H 8.121702 8.175731 9.467921 10.592328 10.558344 40 H 5.868452 6.119164 7.467272 8.466211 8.293083 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877118 4.928625 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670067 4.771206 5.480179 5.254122 47 H 4.008765 4.737805 5.665788 5.992546 5.434383 48 H 2.662391 3.192076 3.949804 4.272448 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822239 4.808063 0.000000 35 H 2.807475 7.106732 4.793403 3.518986 0.000000 36 H 7.816812 8.631820 8.543862 5.258358 5.204848 37 H 9.100190 8.215366 9.227735 5.649261 6.812182 38 H 10.996812 8.904240 10.812722 7.019762 8.936641 39 H 9.407902 7.081219 9.301170 4.984535 8.066284 40 H 7.091783 6.215272 7.405709 2.731322 5.606507 41 H 3.368342 5.172698 3.973051 3.164632 4.516601 42 H 3.389504 7.965439 4.643310 6.927122 6.047157 43 H 2.133472 8.032135 4.069593 6.551268 4.550154 44 H 2.775166 5.156290 2.734515 3.611920 2.594812 45 H 4.087953 4.572744 3.812818 2.518249 3.038808 46 H 4.258873 7.272834 6.122205 2.676366 3.059560 47 H 4.440079 8.507064 6.783139 3.933827 2.523645 48 H 3.086973 7.800570 5.644989 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299334 4.955672 4.297980 0.000000 40 H 4.754575 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812499 10.093445 7.335947 5.439475 42 H 11.075725 12.220315 13.896834 11.572384 9.489724 43 H 9.680616 11.114281 13.085609 11.515850 9.207502 44 H 6.009828 7.058678 8.999965 8.225988 6.039471 45 H 4.786951 5.462747 7.270684 6.585722 4.512079 46 H 5.816201 6.879727 8.452517 6.364830 4.026438 47 H 5.399150 6.987027 8.883112 7.543822 5.152039 48 H 6.713363 8.115234 9.923413 8.071536 5.684155 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505810 6.443048 6.090446 4.754890 4.373844 47 H 4.904110 6.914496 6.016784 4.936838 4.823156 48 H 3.546362 5.176244 4.590446 4.427820 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084483235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710329422 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000007 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000789 -0.000000653 2 9 -0.000000017 -0.000000353 -0.000000281 3 9 0.000000753 0.000000850 0.000000428 4 8 0.000000184 0.000000293 0.000000149 5 7 -0.000000557 0.000000034 0.000000341 6 7 -0.000000587 0.000000476 0.000000360 7 7 -0.000000573 0.000000614 0.000000714 8 7 -0.000000020 -0.000000117 -0.000000102 9 7 -0.000000245 0.000000323 0.000000280 10 6 -0.000000799 0.000000554 0.000000738 11 6 -0.000000642 0.000000306 0.000000631 12 6 -0.000000336 -0.000000067 0.000000080 13 6 0.000000187 0.000000048 -0.000000034 14 6 0.000000220 -0.000000331 -0.000000281 15 6 0.000000712 -0.000000278 -0.000000431 16 6 0.000000255 -0.000000577 -0.000000384 17 6 -0.000000022 -0.000000772 -0.000000484 18 6 -0.000000036 -0.000000507 -0.000000483 19 6 -0.000000150 0.000000175 0.000000254 20 6 -0.000000100 -0.000000314 -0.000000193 21 6 -0.000000312 -0.000000418 -0.000000285 22 6 -0.000000353 -0.000000293 -0.000000093 23 6 -0.000000195 0.000000040 0.000000012 24 6 -0.000000006 0.000000195 0.000000077 25 6 0.000000075 0.000000029 0.000000044 26 6 0.000000307 0.000000146 -0.000000035 27 6 0.000000389 0.000000439 0.000000237 28 6 0.000000550 0.000000553 0.000000286 29 6 0.000000489 0.000000361 0.000000141 30 6 0.000000286 0.000000064 -0.000000033 31 6 0.000000157 -0.000000061 -0.000000030 32 1 -0.000000830 0.000000781 0.000000853 33 1 -0.000000575 0.000000325 0.000000350 34 1 0.000000132 0.000000133 0.000000013 35 1 0.000000121 -0.000000440 -0.000000446 36 1 -0.000000307 -0.000000936 -0.000000620 37 1 -0.000000505 -0.000000652 -0.000000355 38 1 -0.000000537 -0.000000400 -0.000000126 39 1 0.000000207 0.000000422 0.000000280 40 1 0.000000268 0.000000134 0.000000084 41 1 0.000000477 0.000000596 0.000000294 42 1 0.000000590 0.000000501 0.000000172 43 1 0.000000192 -0.000000042 -0.000000145 44 1 -0.000000441 -0.000000267 -0.000000061 45 1 -0.000000461 -0.000000158 -0.000000040 46 1 0.000000763 -0.000000015 -0.000000275 47 1 0.000000770 -0.000000457 -0.000000598 48 1 0.000000787 -0.000000146 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000936 RMS 0.000000409 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 0.000000035 Search for a local minimum. Step number 77 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 26 29 30 31 35 36 38 39 40 41 43 44 45 46 47 48 49 51 52 53 54 55 56 59 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 77 DE= 8.64D-12 DEPred=-1.84D-12 R=-4.69D+00 Trust test=-4.69D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00194 0.00297 0.00351 0.00422 0.00715 Eigenvalues --- 0.00801 0.00849 0.00985 0.01395 0.01712 Eigenvalues --- 0.01820 0.01881 0.02002 0.02057 0.02109 Eigenvalues --- 0.02130 0.02133 0.02151 0.02158 0.02194 Eigenvalues --- 0.02198 0.02204 0.02228 0.02239 0.02245 Eigenvalues --- 0.02276 0.02281 0.02323 0.02373 0.02491 Eigenvalues --- 0.02584 0.03408 0.03862 0.04420 0.04748 Eigenvalues --- 0.04967 0.04985 0.05273 0.05423 0.05593 Eigenvalues --- 0.05643 0.05759 0.06132 0.06876 0.07073 Eigenvalues --- 0.07983 0.08119 0.08590 0.09547 0.11403 Eigenvalues --- 0.14394 0.14677 0.14720 0.15218 0.15375 Eigenvalues --- 0.15685 0.15807 0.15902 0.15924 0.15986 Eigenvalues --- 0.16004 0.16047 0.16093 0.17226 0.18413 Eigenvalues --- 0.19180 0.19694 0.19924 0.20455 0.21973 Eigenvalues --- 0.22165 0.22279 0.22449 0.22958 0.23287 Eigenvalues --- 0.23424 0.23596 0.23835 0.24356 0.24867 Eigenvalues --- 0.24978 0.25186 0.25661 0.26006 0.26333 Eigenvalues --- 0.27341 0.28393 0.29331 0.30027 0.31227 Eigenvalues --- 0.31757 0.33189 0.33671 0.34007 0.34347 Eigenvalues --- 0.34506 0.34674 0.34893 0.35245 0.35324 Eigenvalues --- 0.35411 0.35451 0.35552 0.35604 0.35716 Eigenvalues --- 0.35761 0.36197 0.36761 0.37253 0.38049 Eigenvalues --- 0.39103 0.39461 0.40861 0.42064 0.42312 Eigenvalues --- 0.43085 0.44977 0.45423 0.45789 0.46175 Eigenvalues --- 0.46818 0.47317 0.47694 0.47875 0.48262 Eigenvalues --- 0.49139 0.49967 0.51085 0.52295 0.53029 Eigenvalues --- 0.53551 0.54966 0.56229 0.58622 0.60492 Eigenvalues --- 0.61972 0.78480 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.09252671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93649648D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 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0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.758627D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932659 6.655192 2 9 0 -2.048455 10.786324 2.831781 3 9 0 2.369584 9.510057 -0.033305 4 8 0 1.063259 8.401867 4.432473 5 7 0 1.116160 11.122833 5.115051 6 7 0 2.082059 10.826795 6.007287 7 7 0 2.796603 12.409255 4.554803 8 7 0 -0.504009 7.371632 6.474174 9 7 0 3.790338 4.335399 11.992557 10 6 0 3.063910 11.625418 5.630490 11 6 0 1.562602 12.059143 4.254259 12 6 0 -0.124546 10.393508 5.118204 13 6 0 -0.076256 9.167880 4.167953 14 6 0 -1.366546 8.305739 4.350767 15 6 0 -1.345549 7.084255 3.427067 16 6 0 -1.491309 7.859260 5.778580 17 6 0 -2.204453 7.262026 8.025260 18 6 0 -0.879870 7.033829 7.754591 19 6 0 3.001857 4.797997 11.275756 20 6 0 0.115777 6.469316 8.673839 21 6 0 -0.119568 6.404954 10.053563 22 6 0 0.820876 5.856409 10.908799 23 6 0 2.028331 5.364748 10.395353 24 6 0 2.278113 5.434450 9.019403 25 6 0 1.328999 5.981840 8.171420 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163760 9.344265 1.971468 28 6 0 1.277955 9.821951 0.674978 29 6 0 0.301310 10.612541 0.089006 30 6 0 -0.827807 10.929820 0.836436 31 6 0 -0.939404 10.449645 2.130136 32 1 0 4.007942 11.647169 6.157367 33 1 0 0.960239 12.445477 3.443390 34 1 0 0.944306 8.018630 5.319623 35 1 0 -2.230679 8.930543 4.106712 36 1 0 -2.751814 7.052563 8.932896 37 1 0 -1.038890 6.806124 10.468496 38 1 0 0.634304 5.812725 11.976568 39 1 0 3.215041 5.056896 8.623785 40 1 0 1.516982 6.032253 7.104695 41 1 0 1.949470 8.739796 2.406813 42 1 0 0.429794 10.968725 -0.926755 43 1 0 -1.624431 11.544371 0.431897 44 1 0 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6.278314 9.534985 4.988517 5.865289 18 C 2.543125 6.299275 8.794429 4.084574 5.260348 19 C 8.189819 11.518091 12.267768 7.973492 9.028493 20 C 3.982412 7.579585 9.494215 4.756224 5.943144 21 C 4.703172 8.664360 10.843544 6.081398 6.940772 22 C 6.076482 9.888142 11.639471 6.962824 7.835173 23 C 6.764798 10.159788 11.227509 6.761021 7.865697 24 C 6.291201 9.254642 9.928266 5.596549 6.996556 25 C 4.975423 7.937380 8.991588 4.461713 5.984689 26 C 5.246047 2.374825 3.619987 2.348883 3.001183 27 C 6.417181 3.624639 2.345338 2.637188 3.612159 28 C 7.585797 4.080052 1.338132 4.022623 4.629549 29 C 7.818349 3.615856 2.346953 4.932884 5.117178 30 C 6.893054 2.343497 3.604925 4.785202 4.703490 31 C 5.569076 1.354863 4.063583 3.674889 3.686224 32 H 7.937937 6.962796 6.750992 4.709395 3.118294 33 H 6.803112 3.489856 4.763439 4.164094 2.137323 34 H 4.155317 4.775574 5.736690 0.973682 3.115680 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187440 10.614177 6.052208 6.790012 37 H 4.428950 8.670676 11.367356 6.587792 7.206774 38 H 6.778183 10.749931 12.685366 7.987555 8.689640 39 H 7.116375 9.699384 9.771932 5.778070 7.315197 40 H 4.911494 7.319243 7.985806 3.600237 5.480269 41 H 6.564639 4.511350 2.593063 2.236708 3.702409 42 H 8.854140 4.505729 2.586262 5.975898 6.082621 43 H 7.323764 2.552230 4.506329 5.753574 5.442469 44 H 4.157459 2.306817 6.090333 3.354826 2.077632 45 H 3.481515 3.826029 6.745260 2.735479 2.035653 46 H 4.211271 4.651134 5.515677 2.569160 5.112911 47 H 3.483172 4.396325 6.601537 3.912429 5.936566 48 H 4.615692 3.492191 4.898573 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321049 0.000000 9 N 8.993325 11.022470 7.623168 0.000000 10 C 1.320533 1.357555 5.615741 9.702988 0.000000 11 C 2.204910 1.317445 5.583159 11.157970 2.082320 12 C 2.418122 3.593573 3.333823 9.964122 3.456341 13 C 3.285341 4.348503 2.954341 9.976365 4.247252 14 C 4.581774 5.849126 2.474951 10.037629 5.682157 15 C 5.693209 6.839943 3.174214 10.358628 6.702281 16 C 4.650540 6.370735 1.302456 8.884081 5.912351 17 C 5.929079 7.971737 2.304212 7.761579 7.247742 18 C 5.119832 7.256052 1.376535 6.859499 6.414662 19 C 8.059106 10.156012 6.478417 1.161681 8.859264 20 C 5.473974 7.709485 2.456998 5.391650 6.673744 21 C 6.385310 8.648239 3.727504 4.830126 7.546612 22 C 7.093669 9.338980 4.870023 3.507948 8.134692 23 C 7.006566 9.182992 5.080943 2.591387 7.935511 24 C 6.179697 8.297552 4.239230 3.512034 7.101429 25 C 5.359492 7.519670 2.858686 4.834257 6.427769 26 C 4.036592 4.305302 4.417426 11.320624 4.632354 27 C 4.396476 4.328274 5.191059 11.506949 4.711972 28 C 5.485418 4.904434 6.542945 12.825830 5.567695 29 C 6.184094 5.421993 7.205720 13.902171 6.274227 30 C 5.934277 5.399197 6.674551 13.757641 6.213878 31 C 4.929887 4.865884 5.341760 12.530835 5.446233 32 H 2.098706 2.148565 6.224009 9.357284 1.081327 33 H 3.232983 2.146807 6.088807 12.119038 3.143459 34 H 3.106952 4.826337 1.961941 8.135978 4.195030 35 H 5.080124 6.129908 3.319106 10.934099 6.133264 36 H 6.794876 8.868301 3.346603 7.716492 8.101823 37 H 6.768198 9.004323 4.069461 5.634597 7.966484 38 H 7.929010 10.162300 5.831149 3.484723 8.942209 39 H 6.435949 8.413613 4.879566 3.492871 7.219982 40 H 4.950883 6.986095 2.505174 5.651430 5.987467 41 H 4.163719 4.335484 4.943162 10.708594 4.467761 42 H 7.129591 6.142019 8.281595 14.906472 7.096991 43 H 6.733346 6.106711 7.428068 14.660759 7.000892 44 H 3.250877 3.984207 4.059856 10.900751 4.122419 45 H 2.487656 4.185904 2.716073 9.138254 3.728528 46 H 5.559361 6.814835 2.986329 9.628140 6.538361 47 H 6.593628 7.846258 3.479747 10.549782 7.670556 48 H 6.047748 6.848023 4.177150 11.314928 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954073 2.511768 1.501186 2.480221 17 C 7.171017 4.752175 4.800033 3.910668 4.681100 18 C 6.593313 4.336875 4.250169 3.666145 4.352800 19 C 10.202800 8.888171 8.893341 8.907450 9.258987 20 C 7.271325 5.300904 5.255677 4.925310 5.481081 21 C 8.272333 6.345578 6.502003 6.139203 6.773104 22 C 9.127266 7.416878 7.563709 7.334290 7.885260 23 C 9.096421 7.600764 7.594315 7.530713 7.930750 24 C 8.191771 6.751620 6.558820 6.582097 6.864911 25 C 7.234109 5.558573 5.305972 5.221480 5.556745 26 C 3.230169 2.504413 1.521249 2.531927 2.999772 27 C 3.569422 3.558454 2.528498 3.625197 3.677369 28 C 4.230520 4.694245 3.802969 4.775324 4.685269 29 C 4.586158 5.051946 4.343663 5.125006 5.128703 30 C 4.320989 4.372156 3.842951 4.418888 4.665597 31 C 3.655464 3.097692 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175453 6.581344 7.545501 33 H 1.081481 2.862226 3.513112 4.834739 5.836062 34 H 4.224102 2.612098 1.920590 2.522132 3.114203 35 H 4.919237 2.756660 2.168321 1.093923 2.157348 36 H 8.097511 5.711071 5.859852 4.948265 5.682671 37 H 8.542758 6.506226 6.797161 6.307362 7.053590 38 H 9.975648 8.282306 8.528566 8.268698 8.867389 39 H 8.417528 7.205648 6.898352 7.057238 7.205210 40 H 6.667119 5.065698 4.582032 4.589944 4.777629 41 H 3.818480 3.793144 2.718168 3.868246 3.826079 42 H 5.414349 6.097516 5.427263 6.178234 6.098911 43 H 5.003261 5.053277 4.690700 5.090460 5.379725 44 H 2.758367 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954828 4.192832 2.758013 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798510 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530928 4.941837 3.759071 2.453570 2.421994 25 C 4.147833 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265878 6.742933 27 C 4.873268 7.233877 6.554315 10.517459 7.367862 28 C 6.129252 8.526842 7.908903 11.857000 8.750577 29 C 6.570030 8.971562 8.541871 12.893613 9.534154 30 C 5.856054 8.187005 7.939920 12.698228 9.067047 31 C 4.508419 6.820099 6.580717 11.450635 7.731525 32 H 6.688310 7.830221 6.908309 8.609371 6.949226 33 H 5.700578 7.607692 7.159496 11.135444 7.986565 34 H 2.483598 4.219906 3.197893 7.076829 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608842 2.937749 37 H 4.827949 2.745139 2.728080 4.583871 2.160437 38 H 6.864517 5.076599 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762348 6.913257 42 H 7.636814 10.040790 9.621039 13.913830 10.607295 43 H 6.494981 8.736937 8.632566 13.583275 9.834334 44 H 3.382130 5.117596 4.973208 9.809838 6.076321 45 H 2.537406 3.880342 3.478099 8.047442 4.408015 46 H 2.758994 4.803007 4.190967 8.565577 5.084133 47 H 2.698369 4.505261 4.412775 9.441861 5.596088 48 H 3.433132 5.713485 5.405729 10.231501 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006036 7.897745 6.689876 27 C 8.695214 9.599927 9.356596 8.136450 7.054971 28 C 10.079028 10.984787 10.719861 9.480502 8.422928 29 C 10.824663 11.830413 11.693705 10.510583 9.371497 30 C 10.292301 11.397814 11.423680 10.334736 9.106938 31 C 8.933776 10.062869 10.147780 9.108600 7.848825 32 H 7.726416 8.140417 7.832509 7.055596 6.582484 33 H 9.019329 9.958292 9.980347 9.054458 8.016786 34 H 5.113313 5.994108 5.829343 4.705890 3.525514 35 H 6.797089 8.064160 8.390534 7.529036 6.155323 36 H 2.933259 4.254303 5.276105 5.284499 4.287112 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048282 8.672597 7.399977 6.420436 42 H 11.903663 12.898414 12.733814 11.531285 10.414144 43 H 11.011570 12.169549 12.280100 11.238604 9.978212 44 H 7.040258 8.188969 8.494832 7.714709 6.486239 45 H 5.352220 6.446502 6.739404 6.015294 4.828183 46 H 6.441296 7.424571 7.300423 6.139723 4.911862 47 H 6.796921 7.949368 8.099226 7.128065 5.817961 48 H 7.831936 8.930471 8.926174 7.808720 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611145 5.560081 6.390684 7.185721 7.225744 33 H 3.025402 3.438822 3.827262 3.878883 3.505787 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309339 9.596967 10.010465 9.180828 37 H 8.314904 9.137468 10.505998 11.136371 10.479791 38 H 10.029716 10.623283 12.008919 12.824323 12.346051 39 H 8.121704 8.175733 9.467924 10.592331 10.558346 40 H 5.868455 6.119167 7.467276 8.466214 8.293085 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322213 3.670069 4.771208 5.480182 5.254124 47 H 4.008765 4.737806 5.665789 5.992547 5.434384 48 H 2.662392 3.192076 3.949805 4.272450 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490678 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822238 4.808064 0.000000 35 H 2.807475 7.106732 4.793403 3.518986 0.000000 36 H 7.816812 8.631817 8.543860 5.258358 5.204848 37 H 9.100187 8.215355 9.227726 5.649260 6.812181 38 H 10.996809 8.904228 10.812713 7.019761 8.936640 39 H 9.407903 7.081215 9.301169 4.984535 8.066285 40 H 7.091785 6.215271 7.405711 2.731324 5.606509 41 H 3.368342 5.172696 3.973052 3.164632 4.516601 42 H 3.389504 7.965439 4.643312 6.927122 6.047156 43 H 2.133472 8.032136 4.069595 6.551268 4.550154 44 H 2.775166 5.156290 2.734514 3.611920 2.594813 45 H 4.087953 4.572744 3.812817 2.518249 3.038808 46 H 4.258875 7.272832 6.122207 2.676365 3.059560 47 H 4.440080 8.507063 6.783141 3.933827 2.523645 48 H 3.086974 7.800569 5.644992 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812498 10.093444 7.335950 5.439478 42 H 11.075725 12.220313 13.896831 11.572387 9.489727 43 H 9.680616 11.114278 13.085606 11.515852 9.207505 44 H 6.009826 7.058671 8.999959 8.225987 6.039472 45 H 4.786949 5.462740 7.270678 6.585721 4.512079 46 H 5.816201 6.879728 8.452519 6.364831 4.026438 47 H 5.399151 6.987030 8.883115 7.543823 5.152039 48 H 6.713364 8.115235 9.923414 8.071537 5.684156 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443050 6.090448 4.754891 4.373843 47 H 4.904111 6.914498 6.016785 4.936839 4.823155 48 H 3.546362 5.176246 4.590448 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085582134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711428316 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000336 -0.000000730 -0.000000736 2 9 0.000000016 -0.000000365 -0.000000300 3 9 0.000000776 0.000000839 0.000000415 4 8 0.000000158 0.000000214 0.000000259 5 7 -0.000000551 0.000000073 0.000000393 6 7 -0.000000638 0.000000499 0.000000365 7 7 -0.000000622 0.000000614 0.000000724 8 7 -0.000000248 -0.000000244 -0.000000013 9 7 -0.000000183 0.000000265 0.000000330 10 6 -0.000000737 0.000000567 0.000000764 11 6 -0.000000638 0.000000285 0.000000496 12 6 -0.000000364 -0.000000077 0.000000113 13 6 0.000000178 0.000000021 -0.000000018 14 6 0.000000170 -0.000000301 -0.000000294 15 6 0.000000748 -0.000000265 -0.000000417 16 6 0.000000485 -0.000000575 -0.000000235 17 6 0.000000059 -0.000000845 -0.000000425 18 6 0.000000232 -0.000000404 -0.000000659 19 6 0.000000001 0.000000079 0.000000411 20 6 -0.000000094 -0.000000296 -0.000000283 21 6 -0.000000389 -0.000000384 -0.000000480 22 6 -0.000000554 -0.000000243 0.000000001 23 6 -0.000000171 0.000000040 -0.000000068 24 6 -0.000000009 0.000000268 -0.000000193 25 6 -0.000000066 0.000000112 0.000000036 26 6 0.000000269 0.000000156 0.000000020 27 6 0.000000409 0.000000440 0.000000251 28 6 0.000000560 0.000000542 0.000000279 29 6 0.000000477 0.000000383 0.000000113 30 6 0.000000263 0.000000063 -0.000000012 31 6 0.000000121 -0.000000059 -0.000000015 32 1 -0.000000821 0.000000788 0.000000865 33 1 -0.000000543 0.000000301 0.000000367 34 1 0.000000150 0.000000211 -0.000000077 35 1 0.000000118 -0.000000462 -0.000000447 36 1 -0.000000359 -0.000000955 -0.000000583 37 1 -0.000000519 -0.000000677 -0.000000326 38 1 -0.000000546 -0.000000433 -0.000000025 39 1 0.000000251 0.000000412 0.000000299 40 1 0.000000269 0.000000143 0.000000191 41 1 0.000000482 0.000000592 0.000000294 42 1 0.000000587 0.000000486 0.000000169 43 1 0.000000203 -0.000000064 -0.000000147 44 1 -0.000000431 -0.000000264 -0.000000052 45 1 -0.000000462 -0.000000142 -0.000000089 46 1 0.000000734 -0.000000007 -0.000000301 47 1 0.000000781 -0.000000445 -0.000000595 48 1 0.000000785 -0.000000158 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000955 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000063 Search for a local minimum. Step number 78 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 60 61 62 63 64 66 67 68 69 70 71 72 73 74 75 76 77 78 Trust test= 0.00D+00 RLast= 8.91D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00002 0.00065 0.00201 0.00270 Eigenvalues --- 0.00608 0.00735 0.00818 0.00916 0.01254 Eigenvalues --- 0.01412 0.01707 0.01848 0.01891 0.02001 Eigenvalues --- 0.02086 0.02112 0.02124 0.02147 0.02152 Eigenvalues --- 0.02169 0.02191 0.02202 0.02228 0.02234 Eigenvalues --- 0.02244 0.02276 0.02294 0.02324 0.02410 Eigenvalues --- 0.02538 0.02745 0.03339 0.03985 0.04064 Eigenvalues --- 0.04416 0.04777 0.05082 0.05296 0.05427 Eigenvalues --- 0.05559 0.05679 0.05808 0.06828 0.07189 Eigenvalues --- 0.08223 0.08694 0.09154 0.09640 0.10456 Eigenvalues --- 0.11621 0.13818 0.14604 0.14729 0.15183 Eigenvalues --- 0.15290 0.15733 0.15857 0.15934 0.15982 Eigenvalues --- 0.16008 0.16018 0.16123 0.16291 0.17345 Eigenvalues --- 0.17636 0.18510 0.19149 0.19360 0.21457 Eigenvalues --- 0.21593 0.22074 0.22513 0.22886 0.22975 Eigenvalues --- 0.23180 0.23561 0.23797 0.24157 0.24537 Eigenvalues --- 0.24804 0.25016 0.25479 0.25679 0.25977 Eigenvalues --- 0.26463 0.27995 0.28954 0.29791 0.30729 Eigenvalues --- 0.31390 0.32578 0.33583 0.33854 0.34323 Eigenvalues --- 0.34522 0.34653 0.34836 0.35083 0.35143 Eigenvalues --- 0.35421 0.35472 0.35512 0.35654 0.35699 Eigenvalues --- 0.35957 0.36167 0.36612 0.37401 0.37724 Eigenvalues --- 0.39298 0.40336 0.41559 0.41929 0.43445 Eigenvalues --- 0.44322 0.45071 0.45455 0.46037 0.46204 Eigenvalues --- 0.46497 0.47172 0.47420 0.47907 0.48783 Eigenvalues --- 0.49225 0.51650 0.52458 0.53620 0.54301 Eigenvalues --- 0.56183 0.56811 0.57535 0.60587 0.67003 Eigenvalues --- 1.14662 1.37549 25.52786 Eigenvalue 1 is 5.68D-12 Eigenvector: D15 D16 D14 D13 D7 1 -0.35891 -0.34375 -0.29769 -0.23668 0.21473 D6 D18 D5 D19 D76 1 0.20403 -0.18857 0.18056 -0.17341 -0.17010 Eigenvalue 2 is 1.75D-05 Eigenvector: D19 D18 D63 D76 D65 1 -0.23791 -0.22250 -0.21982 0.21265 -0.19772 D17 D75 D56 D67 D31 1 -0.19768 0.18417 0.17243 -0.16914 -0.16592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.71667857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00001 0.00001 3.24201 R3 2.56032 -0.00000 0.00000 0.00001 0.00001 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00001 -0.00001 1.83998 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00001 -0.00001 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00001 -0.00001 2.93210 R19 2.06357 -0.00000 0.00000 -0.00001 -0.00001 2.06357 R20 2.06302 -0.00000 0.00000 -0.00001 -0.00001 2.06302 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00001 0.00001 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00001 -0.00001 2.01404 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14883 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00002 -0.00002 1.91234 A17 1.85490 0.00000 0.00000 0.00001 0.00001 1.85491 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 0.00000 0.00000 0.00001 0.00001 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00001 0.00001 1.92010 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92682 A23 1.86848 0.00000 0.00000 -0.00001 -0.00001 1.86847 A24 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00001 0.00001 1.88711 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91515 A34 1.93201 -0.00000 0.00000 -0.00001 -0.00001 1.93201 A35 1.92707 0.00000 0.00000 0.00001 0.00001 1.92708 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14003 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-0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00002 0.00002 3.13382 D122 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D123 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.713461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989600 7.932606 6.655187 2 9 0 -2.048431 10.786337 2.831785 3 9 0 2.369591 9.509987 -0.033291 4 8 0 1.063261 8.401869 4.432496 5 7 0 1.116161 11.122866 5.115031 6 7 0 2.082119 10.826801 6.007197 7 7 0 2.796554 12.409334 4.554743 8 7 0 -0.504009 7.371642 6.474183 9 7 0 3.790333 4.335409 11.992583 10 6 0 3.063941 11.625452 5.630379 11 6 0 1.562541 12.059221 4.254259 12 6 0 -0.124533 10.393520 5.118220 13 6 0 -0.076245 9.167892 4.167977 14 6 0 -1.366551 8.305764 4.350787 15 6 0 -1.345573 7.084294 3.427065 16 6 0 -1.491310 7.859263 5.778593 17 6 0 -2.204465 7.261969 8.025257 18 6 0 -0.879869 7.033813 7.754593 19 6 0 3.001847 4.797981 11.275768 20 6 0 0.115775 6.469296 8.673843 21 6 0 -0.119585 6.404914 10.053563 22 6 0 0.820857 5.856368 10.908803 23 6 0 2.028322 5.364727 10.395364 24 6 0 2.278115 5.434448 9.019416 25 6 0 1.329004 5.981837 8.171432 26 6 0 0.036629 9.654013 2.730916 27 6 0 1.163775 9.344246 1.971487 28 6 0 1.277971 9.821909 0.674990 29 6 0 0.301339 10.612504 0.089009 30 6 0 -0.827774 10.929807 0.836438 31 6 0 -0.939374 10.449649 2.130148 32 1 0 4.008007 11.647189 6.157199 33 1 0 0.960122 12.445591 3.443451 34 1 0 0.944324 8.018666 5.319657 35 1 0 -2.230680 8.930578 4.106744 36 1 0 -2.751832 7.052469 8.932882 37 1 0 -1.038917 6.806065 10.468492 38 1 0 0.634274 5.812671 11.976570 39 1 0 3.215051 5.056910 8.623803 40 1 0 1.516995 6.032265 7.104710 41 1 0 1.949474 8.739768 2.406837 42 1 0 0.429818 10.968670 -0.926758 43 1 0 -1.624394 11.544359 0.431891 44 1 0 -0.941859 11.060926 4.837161 45 1 0 -0.279889 10.058444 6.145547 46 1 0 -0.449813 6.490550 3.621272 47 1 0 -2.227608 6.459977 3.592049 48 1 0 -1.333249 7.398172 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862919 0.000000 3 F 8.714631 5.418178 0.000000 4 O 4.646100 4.234452 4.783062 0.000000 5 N 5.422833 3.916772 5.538743 2.805793 0.000000 6 N 5.875252 5.210213 6.189034 3.065624 1.347846 7 N 7.611342 5.392270 5.444131 4.367954 2.189210 8 N 2.554527 5.226131 7.428143 2.772397 4.306266 9 N 9.348535 12.634312 13.168766 9.007104 10.026041 10 C 7.164684 5.888343 6.085595 3.978584 2.076541 11 C 6.596619 4.084455 5.053019 3.695574 1.347940 12 C 4.077619 3.013880 5.791317 2.418211 1.439193 13 C 4.024895 2.879981 4.873376 1.398297 2.478036 14 C 2.843202 2.987569 5.884645 2.433084 3.831969 15 C 3.720649 3.814904 5.626766 2.923932 5.021894 16 C 1.737432 4.190683 7.170038 2.938066 4.229696 17 C 1.715600 6.278349 9.534976 4.988520 5.865364 18 C 2.543125 6.299286 8.794406 4.084564 5.260397 19 C 8.189815 11.518097 12.267745 7.973487 9.028547 20 C 3.982411 7.579595 9.494191 4.756216 5.943200 21 C 4.703168 8.664375 10.843528 6.081393 6.940839 22 C 6.076479 9.888155 11.639455 6.962821 7.835241 23 C 6.764796 10.159798 11.227488 6.761018 7.865756 24 C 6.291199 9.254647 9.928237 5.596543 6.996603 25 C 4.975423 7.937387 8.991559 4.461705 5.984736 26 C 5.246066 2.374828 3.619985 2.348875 3.001154 27 C 6.417188 3.624639 2.345335 2.637185 3.612149 28 C 7.585801 4.080053 1.338130 4.022619 4.629539 29 C 7.818365 3.615862 2.346949 4.932881 5.117157 30 C 6.893080 2.343502 3.604921 4.785198 4.703458 31 C 5.569104 1.354866 4.063580 3.674882 3.686187 32 H 7.938049 6.962749 6.750866 4.709376 3.118300 33 H 6.803130 3.489792 4.763623 4.164196 2.137318 34 H 4.155335 4.775573 5.736678 0.973676 3.115680 35 H 2.840153 2.258888 6.215955 3.351969 4.126029 36 H 2.453379 7.187484 10.614171 6.052214 6.790103 37 H 4.428944 8.670696 11.367346 6.587790 7.206849 38 H 6.778178 10.749946 12.685355 7.987554 8.689713 39 H 7.116373 9.699383 9.771897 5.778062 7.315233 40 H 4.911494 7.319245 7.985770 3.600226 5.480302 41 H 6.564636 4.511349 2.593059 2.236705 3.702415 42 H 8.854152 4.505731 2.586264 5.975895 6.082603 43 H 7.323794 2.552233 4.506327 5.753570 5.442435 44 H 4.157505 2.306823 6.090354 3.354823 2.077618 45 H 3.481588 3.826040 6.745264 2.735477 2.035660 46 H 4.211257 4.651091 5.515602 2.569167 5.112919 47 H 3.483114 4.396305 6.601507 3.912431 5.936565 48 H 4.615660 3.492141 4.898562 3.310957 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263725 0.000000 8 N 4.340997 6.321100 0.000000 9 N 8.993387 11.022583 7.623176 0.000000 10 C 1.320534 1.357557 5.615797 9.703093 0.000000 11 C 2.204907 1.317444 5.583197 11.158046 2.082322 12 C 2.418124 3.593572 3.333825 9.964123 3.456346 13 C 3.285307 4.348506 2.954333 9.976361 4.247233 14 C 4.581773 5.849130 2.474950 10.037640 5.682160 15 C 5.693199 6.839950 3.174229 10.358667 6.702277 16 C 4.650585 6.370771 1.302453 8.884085 5.912399 17 C 5.929198 7.971827 2.304215 7.761574 7.247864 18 C 5.119915 7.256125 1.376535 6.859499 6.414754 19 C 8.059182 10.156132 6.478424 1.161683 8.859381 20 C 5.474062 7.709579 2.457003 5.391650 6.673852 21 C 6.385426 8.648349 3.727506 4.830125 7.546749 22 C 7.093781 9.339102 4.870028 3.507946 8.134834 23 C 7.006651 9.183111 5.080951 2.591387 7.935633 24 C 6.179753 8.297657 4.239238 3.512038 7.101523 25 C 5.359550 7.519765 2.858697 4.834259 6.427858 26 C 4.036519 4.305267 4.417415 11.320615 4.632287 27 C 4.396394 4.328272 5.191044 11.506938 4.711902 28 C 5.485335 4.904421 6.542927 12.825816 5.567615 29 C 6.184016 5.421943 7.205707 13.902161 6.274138 30 C 5.934209 5.399124 6.674544 13.757637 6.213794 31 C 4.929825 4.865818 5.341752 12.530830 5.446160 32 H 2.098709 2.148569 6.224072 9.357416 1.081329 33 H 3.232978 2.146803 6.088840 12.119109 3.143459 34 H 3.106914 4.826367 1.961947 8.135974 4.195025 35 H 5.080120 6.129888 3.319103 10.934104 6.133255 36 H 6.795020 8.868410 3.346608 7.716482 8.101970 37 H 6.768333 9.004437 4.069460 5.634594 7.966635 38 H 7.929134 10.162428 5.831153 3.484719 8.942363 39 H 6.435977 8.413710 4.879575 3.492878 7.220053 40 H 4.950907 6.986173 2.505185 5.651432 5.987524 41 H 4.163640 4.335522 4.943142 10.708579 4.467710 42 H 7.129514 6.141970 8.281580 14.906461 7.096902 43 H 6.733288 6.106625 7.428063 14.660758 7.000810 44 H 3.250883 3.984180 4.059848 10.900746 4.122416 45 H 2.487688 4.185909 2.716089 9.138253 3.728553 46 H 5.559352 6.814856 2.986363 9.628205 6.538363 47 H 6.593622 7.846262 3.479745 10.549804 7.670555 48 H 6.047734 6.848028 4.177169 11.314981 6.911484 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324581 1.551598 0.000000 14 C 4.762072 2.547604 1.562553 0.000000 15 C 5.821620 3.911767 2.549809 1.531565 0.000000 16 C 5.411954 2.954087 2.511773 1.501186 2.480222 17 C 7.171080 4.752220 4.800049 3.910670 4.681093 18 C 6.593362 4.336891 4.250167 3.666145 4.352807 19 C 10.202882 8.888178 8.893338 8.907458 9.259019 20 C 7.271390 5.300918 5.255675 4.925314 5.481098 21 C 8.272404 6.345598 6.502003 6.139203 6.773114 22 C 9.127345 7.416897 7.563710 7.334294 7.885279 23 C 9.096503 7.600776 7.594314 7.530722 7.930780 24 C 8.191848 6.751625 6.558816 6.582108 6.864947 25 C 7.234181 5.558581 5.305970 5.221493 5.556779 26 C 3.230171 2.504410 1.521250 2.531930 2.999760 27 C 3.569474 3.558461 2.528502 3.625198 3.677352 28 C 4.230568 4.694257 3.802972 4.775319 4.685235 29 C 4.586166 5.051958 4.343668 5.125002 5.128665 30 C 4.320958 4.372163 3.842954 4.418883 4.665558 31 C 3.655427 3.097692 2.557468 3.116081 3.629408 32 H 3.125901 4.441739 5.175425 6.581346 7.545492 33 H 1.081480 2.862223 3.513161 4.834752 5.836094 34 H 4.224139 2.612081 1.920586 2.522158 3.114255 35 H 4.919216 2.756654 2.168331 1.093924 2.157346 36 H 8.097586 5.711127 5.859872 4.948268 5.682658 37 H 8.542829 6.506254 6.797165 6.307357 7.053590 38 H 9.975728 8.282327 8.528568 8.268699 8.867404 39 H 8.417604 7.205646 6.898346 7.057251 7.205252 40 H 6.667184 5.065699 4.582027 4.589960 4.777670 41 H 3.818566 3.793152 2.718170 3.868246 3.826068 42 H 5.414360 6.097529 5.427267 6.178227 6.098866 43 H 5.003212 5.053285 4.690703 5.090454 5.379682 44 H 2.758330 1.091992 2.186474 2.829812 4.238509 45 H 3.312797 1.091701 2.178379 2.733841 4.167901 46 H 5.954858 4.192831 2.758007 2.160463 1.092078 47 H 6.793768 4.714328 3.506118 2.173484 1.093151 48 H 5.798529 4.234343 2.812114 2.169770 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431635 0.000000 18 C 2.227061 1.371082 0.000000 19 C 7.731677 6.613829 5.697836 0.000000 20 C 3.591267 2.536238 1.467994 4.229979 0.000000 21 C 4.719335 3.032374 2.501761 3.717439 1.401130 22 C 5.973002 4.409436 3.771987 2.451849 2.422368 23 C 6.318630 5.208975 4.268149 1.429707 2.800276 24 C 5.530933 4.941832 3.759070 2.453569 2.421992 25 C 4.147840 3.761051 2.481840 3.719788 1.400699 26 C 3.852799 6.226911 5.739578 10.265869 6.742927 27 C 4.873265 7.233882 6.554304 10.517447 7.367850 28 C 6.129246 8.526844 7.908889 11.856985 8.750563 29 C 6.570030 8.971575 8.541865 12.893603 9.534148 30 C 5.856059 8.187029 7.939922 12.698224 9.067048 31 C 4.508424 6.820123 6.580719 11.450631 7.731526 32 H 6.688364 7.830364 6.908418 8.609516 6.949356 33 H 5.700597 7.607725 7.159528 11.135518 7.986615 34 H 2.483615 4.219921 3.197894 7.076826 3.786502 35 H 2.118836 4.259071 4.327726 9.790435 5.694046 36 H 3.491328 1.080410 2.212003 6.608831 2.937748 37 H 4.827943 2.745131 2.728078 4.583871 2.160438 38 H 6.864515 5.076591 4.648538 2.669479 3.407052 39 H 6.172376 5.881470 4.629475 2.673092 3.406296 40 H 3.761171 4.026021 2.677762 4.596299 2.148626 41 H 4.897247 7.141831 6.286014 9.762332 6.913238 42 H 7.636811 10.040799 9.621031 13.913820 10.607287 43 H 6.494988 8.736964 8.632572 13.583276 9.834339 44 H 3.382135 5.117636 4.973217 9.809839 6.076329 45 H 2.537439 3.880409 3.478132 8.047449 4.408040 46 H 2.759008 4.803017 4.190994 8.565633 5.084173 47 H 2.698354 4.505226 4.412761 9.441873 5.596084 48 H 3.433135 5.713477 5.405739 10.231545 6.524719 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401179 0.000000 24 C 2.785718 2.423097 1.400175 0.000000 25 C 2.412430 2.786962 2.411585 1.385469 0.000000 26 C 8.012628 9.050688 9.006030 7.897735 6.689867 27 C 8.695208 9.599922 9.356587 8.136435 7.054957 28 C 10.079020 10.984780 10.719849 9.480482 8.422909 29 C 10.824663 11.830413 11.693698 10.510569 9.371485 30 C 10.292307 11.397820 11.423680 10.334730 9.106934 31 C 8.933781 10.062874 10.147781 9.108595 7.848822 32 H 7.726585 8.140594 7.832657 7.055704 6.582584 33 H 9.019375 9.958349 9.980419 9.054535 8.016857 34 H 5.113312 5.994107 5.829343 4.705889 3.525517 35 H 6.797085 8.064159 8.390539 7.529044 6.155332 36 H 2.933254 4.254295 5.276097 5.284491 4.287106 37 H 1.085477 2.134141 3.389802 3.870898 3.400424 38 H 2.148723 1.084827 2.155049 3.404412 3.871736 39 H 3.870545 3.404780 2.154415 1.084847 2.148791 40 H 3.393081 3.871263 3.396390 2.145411 1.084334 41 H 8.258630 9.048271 8.672582 7.399956 6.420415 42 H 11.903662 12.898413 12.733807 11.531270 10.414130 43 H 11.011581 12.169559 12.280105 11.238602 9.978211 44 H 7.040272 8.188981 8.494838 7.714709 6.486241 45 H 5.352249 6.446526 6.739419 6.015301 4.828196 46 H 6.441332 7.424615 7.300477 6.139781 4.911918 47 H 6.796908 7.949363 8.099235 7.128083 5.817977 48 H 7.831952 8.930497 8.926215 7.808768 6.529283 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407478 1.386401 0.000000 29 C 2.822844 2.428167 1.386443 0.000000 30 C 2.442108 2.787222 2.384882 1.390764 0.000000 31 C 1.395185 2.381244 2.725465 2.394188 1.384446 32 H 5.611061 5.559980 6.390568 7.185602 7.225642 33 H 3.025468 3.438966 3.827416 3.878979 3.505808 34 H 3.193721 3.607710 4.993590 5.873764 5.631548 35 H 2.748991 4.031472 4.988190 5.038074 4.081662 36 H 7.280655 8.309347 9.596973 10.010484 9.180859 37 H 8.314908 9.137467 10.505996 11.136378 10.479804 38 H 10.029716 10.623280 12.008915 12.824326 12.346061 39 H 8.121689 8.175713 9.467899 10.592310 10.558333 40 H 5.868443 6.119147 7.467250 8.466195 8.293075 41 H 2.144726 1.082703 2.149706 3.405263 3.869823 42 H 3.906597 3.402539 2.144766 1.084041 2.166081 43 H 3.408507 3.871013 3.383734 2.166649 1.084406 44 H 2.715348 3.948768 4.877138 4.928648 4.004497 45 H 3.453036 4.474039 5.692967 6.109538 5.407966 46 H 3.322176 3.670019 4.771138 5.480110 5.254061 47 H 4.008763 4.737796 5.665766 5.992524 5.434364 48 H 2.662397 3.192086 3.949790 4.272416 3.887322 31 32 33 34 35 31 C 0.000000 32 H 6.490595 0.000000 33 H 3.052316 4.158301 0.000000 34 H 4.430685 4.822220 4.808125 0.000000 35 H 2.807486 7.106726 4.793379 3.519005 0.000000 36 H 7.816843 8.631993 8.543900 5.258375 5.204854 37 H 9.100198 8.215545 9.227763 5.649260 6.812172 38 H 10.996816 8.904424 10.812766 7.019760 8.936637 39 H 9.407892 7.081292 9.301255 4.984533 8.066295 40 H 7.091777 6.215327 7.405786 2.731328 5.606522 41 H 3.368337 5.172607 3.973224 3.164623 4.516612 42 H 3.389505 7.965316 4.643409 6.927117 6.047166 43 H 2.133475 8.032039 4.069574 6.551266 4.550162 44 H 2.775174 5.156294 2.734457 3.611902 2.594793 45 H 4.087957 4.572777 3.812796 2.518231 3.038813 46 H 4.258824 7.272827 6.122258 2.676429 3.059560 47 H 4.440066 8.507059 6.783161 3.933865 2.523647 48 H 3.086940 7.800552 5.645035 3.769953 2.476788 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718776 2.461849 0.000000 39 H 6.299323 4.955670 4.297980 0.000000 40 H 4.754568 4.294937 4.956051 2.478377 0.000000 41 H 8.218183 8.812490 10.093436 7.335925 5.439451 42 H 11.075741 12.220318 13.896834 11.572365 9.489706 43 H 9.680653 11.114295 13.085620 11.515843 9.207498 44 H 6.009880 7.058693 8.999974 8.225980 6.039468 45 H 4.787027 5.462778 7.270703 6.585719 4.512085 46 H 5.816206 6.879754 8.452560 6.364893 4.026500 47 H 5.399107 6.987004 8.883106 7.543850 5.152065 48 H 6.713349 8.115238 9.923435 8.071595 5.684210 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953653 2.529256 0.000000 44 H 4.433290 5.925604 4.483968 0.000000 45 H 4.548288 7.165870 6.054874 1.776245 0.000000 46 H 3.505769 6.442972 6.090383 4.754874 4.373867 47 H 4.904100 6.914466 6.016760 4.936820 4.823166 48 H 3.546387 5.176203 4.590391 4.427802 4.729078 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773246 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340529 0.0735361 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5068722377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4694568810 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000035 -0.000021 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001219 -0.000000739 0.000001459 2 9 0.000001816 -0.000000167 -0.000001051 3 9 0.000002141 0.000000278 -0.000000369 4 8 0.000001344 0.000001722 -0.000003060 5 7 0.000002192 -0.000001281 0.000004759 6 7 -0.000000446 -0.000000728 0.000000789 7 7 0.000001414 0.000001049 0.000001447 8 7 0.000003465 -0.000000381 0.000003650 9 7 -0.000002773 0.000000859 -0.000002211 10 6 -0.000003516 0.000000741 -0.000000586 11 6 -0.000000527 0.000001443 -0.000000748 12 6 0.000001584 0.000002291 -0.000001864 13 6 -0.000001947 -0.000000794 -0.000001870 14 6 0.000002335 -0.000000925 -0.000001497 15 6 -0.000000547 -0.000000499 0.000000453 16 6 -0.000001544 0.000000263 -0.000003562 17 6 0.000001869 -0.000000361 -0.000002645 18 6 -0.000003669 -0.000002253 0.000000677 19 6 0.000003260 -0.000000144 0.000003821 20 6 -0.000001365 0.000000504 -0.000000005 21 6 -0.000000289 -0.000000723 0.000000734 22 6 -0.000000532 -0.000000186 -0.000000319 23 6 -0.000001360 0.000000070 -0.000001136 24 6 0.000000669 -0.000000300 0.000001069 25 6 0.000000435 0.000000520 -0.000000902 26 6 -0.000002783 0.000000724 -0.000001316 27 6 0.000000880 -0.000000533 0.000001827 28 6 0.000001222 0.000001066 0.000000501 29 6 -0.000002491 0.000001186 0.000000772 30 6 -0.000000403 -0.000000637 0.000002308 31 6 -0.000000950 0.000000987 -0.000002021 32 1 -0.000001747 0.000000848 0.000000508 33 1 -0.000000982 0.000000445 -0.000000856 34 1 -0.000000664 -0.000002260 0.000003774 35 1 0.000000951 -0.000000242 -0.000000191 36 1 0.000000339 -0.000000496 -0.000001522 37 1 -0.000000233 -0.000000402 -0.000000405 38 1 -0.000000580 -0.000000479 -0.000000330 39 1 0.000000640 0.000000129 0.000000047 40 1 0.000000614 0.000000126 -0.000000925 41 1 0.000001171 0.000000509 0.000000331 42 1 0.000001193 0.000000604 -0.000000252 43 1 0.000000901 -0.000000574 0.000000220 44 1 -0.000002729 0.000000027 -0.000000461 45 1 -0.000000276 -0.000001031 0.000001963 46 1 0.000001301 -0.000000063 0.000000214 47 1 0.000001038 -0.000000600 -0.000000959 48 1 0.000000799 0.000000407 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004759 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004418 RMS 0.000000808 Search for a local minimum. Step number 79 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 4.33D-10 DEPred=-7.71D-12 R=-5.62D+01 Trust test=-5.62D+01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00007 0.00079 0.00271 0.00295 Eigenvalues --- 0.00519 0.00661 0.00769 0.00926 0.01277 Eigenvalues --- 0.01466 0.01707 0.01761 0.01836 0.02001 Eigenvalues --- 0.02051 0.02114 0.02121 0.02152 0.02164 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02235 Eigenvalues --- 0.02255 0.02270 0.02281 0.02333 0.02372 Eigenvalues --- 0.02537 0.02801 0.03112 0.03643 0.04284 Eigenvalues --- 0.04607 0.04822 0.05054 0.05217 0.05422 Eigenvalues --- 0.05463 0.05635 0.05703 0.06186 0.06401 Eigenvalues --- 0.07005 0.08019 0.08719 0.09555 0.11056 Eigenvalues --- 0.11687 0.14060 0.14467 0.14704 0.15247 Eigenvalues --- 0.15368 0.15725 0.15827 0.15921 0.15970 Eigenvalues --- 0.15987 0.15999 0.16027 0.16148 0.16826 Eigenvalues --- 0.18032 0.18522 0.19084 0.19398 0.20161 Eigenvalues --- 0.21906 0.22086 0.22188 0.22538 0.22754 Eigenvalues --- 0.23028 0.23416 0.23670 0.23765 0.24467 Eigenvalues --- 0.24771 0.24990 0.25194 0.25607 0.25891 Eigenvalues --- 0.26343 0.27649 0.29088 0.29556 0.30034 Eigenvalues --- 0.31404 0.32659 0.33663 0.33811 0.34364 Eigenvalues --- 0.34543 0.34616 0.34738 0.34887 0.35159 Eigenvalues --- 0.35400 0.35473 0.35508 0.35612 0.35670 Eigenvalues --- 0.35967 0.36136 0.36722 0.36824 0.37600 Eigenvalues --- 0.38367 0.39361 0.39841 0.41583 0.42840 Eigenvalues --- 0.43643 0.44069 0.45144 0.45648 0.46204 Eigenvalues --- 0.46549 0.46651 0.47448 0.47924 0.48363 Eigenvalues --- 0.48877 0.50408 0.50839 0.51794 0.52802 Eigenvalues --- 0.54133 0.55357 0.56163 0.57314 0.58925 Eigenvalues --- 0.65522 0.75303 1.28125 Eigenvalue 1 is 1.22D-08 Eigenvector: D19 D18 D16 D17 D15 1 -0.33410 -0.31873 -0.30093 -0.29617 -0.28557 D14 D66 D68 D64 D56 1 -0.26300 0.17243 0.16475 0.15055 0.11408 Eigenvalue 2 is 7.29D-05 Eigenvector: D55 D56 D54 D61 D63 1 0.23569 0.22126 0.21882 0.20691 -0.20276 D62 D60 D32 D58 D67 1 0.19248 0.19004 0.18405 0.18346 -0.17960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.58125460D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98821. Iteration 1 RMS(Cart)= 0.00014813 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 3.28327 0.00000 0.00000 -0.00002 -0.00002 3.28325 R2 3.24201 -0.00000 -0.00001 0.00002 0.00002 3.24203 R3 2.56032 -0.00000 -0.00001 -0.00000 -0.00001 2.56032 R4 2.52870 0.00000 0.00000 0.00001 0.00001 2.52871 R5 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83998 0.00000 0.00001 -0.00000 0.00001 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00002 -0.00002 2.54704 R8 2.54724 0.00000 0.00000 0.00001 0.00002 2.54726 R9 2.71968 0.00000 0.00000 -0.00001 -0.00001 2.71967 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00001 0.00002 2.48962 R13 2.46128 0.00000 0.00001 0.00001 0.00002 2.46130 R14 2.60127 -0.00000 0.00000 -0.00002 -0.00002 2.60126 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00001 2.04341 R17 2.04370 0.00000 0.00000 0.00002 0.00002 2.04372 R18 2.93210 0.00000 0.00001 0.00003 0.00004 2.93213 R19 2.06357 0.00000 0.00001 0.00000 0.00001 2.06357 R20 2.06302 0.00000 0.00001 0.00001 0.00002 2.06303 R21 2.95280 -0.00000 -0.00001 -0.00002 -0.00003 2.95277 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87475 R23 2.89424 -0.00000 -0.00000 0.00001 0.00001 2.89425 R24 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00002 -0.00002 2.06574 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59097 -0.00000 -0.00001 0.00000 -0.00000 2.59097 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 -0.00000 0.00001 0.00001 2.77411 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 -0.00000 0.00001 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 -0.00000 0.00001 0.00001 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00001 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00002 -0.00002 2.63650 R45 2.61992 0.00000 0.00000 0.00001 0.00001 2.61993 R46 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R47 2.62000 0.00000 0.00000 0.00001 0.00001 2.62001 R48 2.62816 -0.00000 -0.00000 0.00001 0.00001 2.62817 R49 2.04854 0.00000 0.00000 0.00000 0.00001 2.04855 R50 2.61622 -0.00000 -0.00001 -0.00000 -0.00001 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00001 2.04922 A1 1.56256 -0.00000 -0.00000 0.00001 0.00001 1.56257 A2 1.86338 0.00000 -0.00000 -0.00003 -0.00003 1.86335 A3 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00001 0.00001 1.78352 A7 1.78417 -0.00000 -0.00000 0.00000 -0.00000 1.78417 A8 1.96240 -0.00000 -0.00000 0.00001 0.00001 1.96241 A9 2.01404 0.00000 0.00001 -0.00001 0.00000 2.01404 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14883 -0.00000 -0.00000 0.00001 0.00000 2.14883 A12 1.92745 -0.00000 -0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 0.00000 0.00000 -0.00001 -0.00000 2.14416 A14 2.21156 0.00000 0.00000 0.00001 0.00002 2.21158 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91234 0.00000 0.00002 0.00001 0.00003 1.91236 A17 1.85491 -0.00000 -0.00001 0.00001 0.00000 1.85491 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 -0.00001 -0.00001 -0.00002 1.91588 A20 1.89999 0.00000 -0.00000 -0.00001 -0.00002 1.89998 A21 1.92010 0.00000 -0.00001 0.00001 0.00001 1.92010 A22 1.92682 -0.00000 -0.00000 -0.00001 -0.00001 1.92681 A23 1.86847 0.00000 0.00001 0.00000 0.00001 1.86848 A24 1.91610 0.00000 0.00000 0.00002 0.00002 1.91612 A25 1.90543 -0.00000 -0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00003 -0.00003 1.92631 A27 1.93709 0.00000 0.00000 -0.00002 -0.00001 1.93708 A28 1.92198 0.00000 -0.00000 -0.00002 -0.00002 1.92196 A29 1.88711 -0.00000 -0.00001 0.00002 0.00001 1.88712 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90900 0.00000 0.00000 0.00001 0.00002 1.90902 A32 1.89275 -0.00000 -0.00000 0.00001 0.00001 1.89276 A33 1.91515 -0.00000 -0.00000 -0.00000 -0.00001 1.91514 A34 1.93201 0.00000 0.00001 -0.00001 -0.00001 1.93200 A35 1.92708 -0.00000 -0.00001 0.00002 0.00001 1.92709 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00001 -0.00001 1.98235 A40 2.14003 -0.00000 0.00000 0.00003 0.00004 2.14006 A41 2.16074 0.00000 -0.00000 -0.00002 -0.00002 2.16072 A42 1.92786 0.00000 0.00001 -0.00002 -0.00001 1.92785 A43 2.11160 -0.00000 -0.00000 0.00001 0.00001 2.11161 A44 2.24340 -0.00000 -0.00000 0.00000 -0.00000 2.24340 A45 1.98950 0.00000 -0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00001 0.00001 -0.00000 2.08478 A47 2.20883 0.00000 0.00001 -0.00001 -0.00000 2.20882 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09057 -0.00000 -0.00000 0.00001 0.00001 2.09057 A50 2.07454 0.00000 0.00000 -0.00001 -0.00001 2.07453 A51 2.10877 -0.00000 -0.00000 0.00001 0.00001 2.10878 A52 2.09636 0.00000 -0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 -0.00001 -0.00001 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 0.00002 0.00002 2.10269 A56 2.08835 -0.00000 -0.00000 -0.00002 -0.00002 2.08833 A57 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09316 -0.00000 -0.00000 -0.00001 -0.00001 2.09315 A61 2.08876 0.00000 0.00000 -0.00001 -0.00001 2.08875 A62 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A63 2.10752 -0.00000 -0.00000 0.00001 0.00001 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 -0.00000 -0.00000 -0.00001 2.09638 A66 2.09859 -0.00000 -0.00001 0.00001 0.00001 2.09860 A67 2.13779 0.00000 0.00000 -0.00002 -0.00002 2.13777 A68 2.04630 0.00000 0.00000 0.00001 0.00002 2.04632 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00001 2.09382 A70 2.08493 0.00000 0.00000 0.00000 0.00001 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00001 0.00001 2.07359 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00001 -0.00001 2.13374 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06558 A76 2.09428 -0.00000 -0.00001 -0.00000 -0.00001 2.09427 A77 2.12332 0.00000 0.00000 0.00001 0.00001 2.12333 A78 2.08119 0.00000 0.00000 0.00001 0.00001 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07823 A81 2.08444 -0.00000 -0.00000 -0.00001 -0.00001 2.08443 A82 2.05299 -0.00000 0.00000 0.00002 0.00002 2.05301 A83 2.14572 0.00000 -0.00000 -0.00001 -0.00001 2.14571 A84 3.13962 0.00000 0.00001 -0.00000 0.00000 3.13963 A85 3.14454 0.00000 0.00002 0.00005 0.00008 3.14462 D1 -0.00054 -0.00000 -0.00001 0.00004 0.00003 -0.00051 D2 3.13026 -0.00000 0.00001 -0.00002 -0.00002 3.13024 D3 0.00785 0.00000 -0.00000 -0.00002 -0.00002 0.00783 D4 -3.10852 -0.00000 -0.00001 -0.00001 -0.00001 -3.10853 D5 1.17165 0.00000 0.00004 0.00007 0.00011 1.17176 D6 -0.94574 0.00000 0.00004 0.00004 0.00009 -0.94565 D7 -3.04309 0.00000 0.00004 0.00008 0.00012 -3.04297 D8 0.00974 0.00000 0.00001 0.00000 0.00001 0.00975 D9 3.06965 0.00000 0.00001 0.00001 0.00001 3.06966 D10 -0.01215 -0.00000 -0.00000 0.00005 0.00005 -0.01210 D11 3.13151 -0.00000 -0.00001 -0.00007 -0.00008 3.13143 D12 -3.06206 -0.00000 -0.00001 0.00005 0.00004 -3.06202 D13 0.08160 -0.00000 -0.00001 -0.00007 -0.00009 0.08151 D14 -1.59780 -0.00000 -0.00006 0.00005 -0.00001 -1.59781 D15 2.54305 -0.00000 -0.00007 0.00004 -0.00003 2.54302 D16 0.49287 -0.00000 -0.00008 0.00005 -0.00002 0.49284 D17 1.44380 -0.00000 -0.00006 0.00006 -0.00000 1.44380 D18 -0.69854 -0.00000 -0.00007 0.00005 -0.00003 -0.69857 D19 -2.74872 -0.00000 -0.00007 0.00005 -0.00002 -2.74874 D20 -0.00460 -0.00000 -0.00000 -0.00006 -0.00006 -0.00467 D21 3.12965 -0.00000 -0.00000 0.00002 0.00002 3.12967 D22 -0.00234 0.00000 0.00000 0.00009 0.00009 -0.00224 D23 -3.13646 0.00000 0.00000 0.00000 0.00001 -3.13645 D24 0.00853 0.00000 0.00000 -0.00008 -0.00008 0.00845 D25 -3.13523 0.00000 0.00001 0.00005 0.00006 -3.13517 D26 -0.00699 0.00000 0.00001 -0.00005 -0.00004 -0.00703 D27 -3.13765 0.00000 -0.00000 0.00002 0.00002 -3.13763 D28 0.01339 -0.00000 -0.00001 0.00003 0.00002 0.01341 D29 -3.14087 -0.00000 0.00000 -0.00002 -0.00002 -3.14089 D30 0.88570 -0.00000 -0.00004 -0.00009 -0.00013 0.88558 D31 3.00949 -0.00000 -0.00004 -0.00008 -0.00012 3.00937 D32 -1.15986 -0.00000 -0.00004 -0.00010 -0.00014 -1.16000 D33 3.01984 0.00000 -0.00001 -0.00008 -0.00009 3.01976 D34 -1.13955 0.00000 -0.00002 -0.00007 -0.00009 -1.13964 D35 0.97428 0.00000 -0.00002 -0.00009 -0.00011 0.97418 D36 -1.16878 0.00000 -0.00002 -0.00010 -0.00012 -1.16890 D37 0.95501 -0.00000 -0.00002 -0.00009 -0.00012 0.95490 D38 3.06885 -0.00000 -0.00002 -0.00011 -0.00014 3.06871 D39 -1.01892 0.00000 0.00001 0.00004 0.00005 -1.01887 D40 1.10530 0.00000 0.00002 0.00001 0.00003 1.10532 D41 -3.11271 -0.00000 0.00001 0.00002 0.00003 -3.11268 D42 -3.13868 0.00000 0.00002 0.00001 0.00004 -3.13865 D43 -1.01447 0.00000 0.00003 -0.00001 0.00001 -1.01446 D44 1.05071 0.00000 0.00002 -0.00000 0.00002 1.05073 D45 1.04330 0.00000 0.00002 0.00002 0.00004 1.04334 D46 -3.11567 0.00000 0.00002 -0.00001 0.00002 -3.11566 D47 -1.05049 0.00000 0.00002 0.00000 0.00002 -1.05047 D48 -0.03799 -0.00000 -0.00001 0.00005 0.00004 -0.03795 D49 3.13867 0.00000 0.00001 -0.00002 -0.00001 3.13866 D50 2.03995 -0.00000 -0.00002 0.00007 0.00005 2.04001 D51 -1.06657 0.00000 0.00001 -0.00000 0.00001 -1.06657 D52 -2.13564 -0.00000 -0.00001 0.00007 0.00006 -2.13558 D53 1.04101 0.00000 0.00001 0.00000 0.00001 1.04103 D54 0.99647 0.00000 0.00002 -0.00016 -0.00014 0.99633 D55 3.09547 0.00000 0.00003 -0.00018 -0.00015 3.09532 D56 -1.08993 0.00000 0.00003 -0.00017 -0.00014 -1.09007 D57 -1.13175 -0.00000 0.00002 -0.00013 -0.00011 -1.13185 D58 0.96725 -0.00000 0.00002 -0.00014 -0.00011 0.96714 D59 3.06505 0.00000 0.00003 -0.00013 -0.00010 3.06494 D60 3.07717 -0.00000 0.00002 -0.00014 -0.00012 3.07705 D61 -1.10701 -0.00000 0.00002 -0.00015 -0.00013 -1.10714 D62 0.99078 0.00000 0.00002 -0.00015 -0.00012 0.99066 D63 2.36189 -0.00000 -0.00005 0.00010 0.00005 2.36194 D64 -0.79161 -0.00000 -0.00003 0.00003 -0.00000 -0.79161 D65 -1.78408 -0.00000 -0.00004 0.00007 0.00002 -1.78406 D66 1.34561 0.00000 -0.00003 -0.00001 -0.00004 1.34557 D67 0.30017 0.00000 -0.00004 0.00008 0.00004 0.30022 D68 -2.85332 0.00000 -0.00002 0.00001 -0.00001 -2.85333 D69 -0.01352 0.00000 0.00001 -0.00000 0.00001 -0.01351 D70 -3.14137 -0.00000 -0.00001 0.00006 0.00005 -3.14133 D71 3.10042 0.00000 0.00001 -0.00002 -0.00000 3.10042 D72 -0.02743 -0.00000 -0.00000 0.00004 0.00004 -0.02739 D73 2.87460 -0.00000 0.00000 0.00006 0.00006 2.87466 D74 -0.26742 -0.00000 0.00000 0.00004 0.00004 -0.26738 D75 -0.28141 0.00000 0.00002 -0.00000 0.00002 -0.28139 D76 2.85977 0.00000 0.00002 -0.00003 -0.00000 2.85976 D77 3.12869 -0.00000 -0.00000 -0.00005 -0.00006 3.12864 D78 -0.03514 -0.00000 -0.00001 -0.00003 -0.00004 -0.03518 D79 -0.01248 -0.00000 -0.00000 -0.00003 -0.00003 -0.01252 D80 3.10687 -0.00000 -0.00001 -0.00000 -0.00001 3.10685 D81 -3.13190 0.00000 0.00000 0.00002 0.00002 -3.13187 D82 0.00364 -0.00000 0.00000 0.00006 0.00006 0.00370 D83 0.00928 0.00000 0.00001 -0.00000 0.00000 0.00928 D84 -3.13836 0.00000 0.00000 0.00003 0.00003 -3.13833 D85 0.00648 0.00000 0.00000 0.00003 0.00003 0.00650 D86 3.13769 0.00000 0.00000 0.00004 0.00004 3.13774 D87 -3.11311 0.00000 0.00000 0.00001 0.00001 -3.11310 D88 0.01811 0.00000 0.00001 0.00002 0.00002 0.01813 D89 3.14127 0.00000 0.00000 0.00002 0.00002 3.14129 D90 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D91 0.00996 0.00000 0.00000 0.00001 0.00001 0.00997 D92 -3.12843 0.00000 0.00000 -0.00001 -0.00001 -3.12844 D93 3.13877 0.00000 -0.00000 -0.00005 -0.00005 3.13872 D94 -0.00093 0.00000 -0.00000 -0.00004 -0.00004 -0.00097 D95 -0.00602 0.00000 -0.00000 -0.00003 -0.00004 -0.00606 D96 3.13746 0.00000 0.00000 -0.00003 -0.00003 3.13743 D97 -0.00013 -0.00000 -0.00000 0.00004 0.00003 -0.00010 D98 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13956 -0.00000 -0.00000 0.00003 0.00002 3.13958 D100 0.00408 -0.00000 -0.00000 -0.00001 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-0.00001 0.00004 0.00003 3.14125 D119 -3.13983 0.00000 0.00001 -0.00005 -0.00004 -3.13987 D120 0.00184 -0.00000 0.00000 -0.00001 -0.00001 0.00183 D121 3.13382 -0.00000 -0.00002 -0.00000 -0.00002 3.13380 D122 0.00104 -0.00000 -0.00001 0.00001 0.00000 0.00104 D123 -0.00785 -0.00000 -0.00001 -0.00004 -0.00005 -0.00789 D124 -3.14063 0.00000 -0.00000 -0.00003 -0.00003 -3.14065 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000900 0.000006 NO RMS Displacement 0.000148 0.000004 NO Predicted change in Energy=-4.992817D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989628 7.932577 6.655139 2 9 0 -2.048420 10.786377 2.831829 3 9 0 2.369466 9.509846 -0.033406 4 8 0 1.063230 8.401908 4.432506 5 7 0 1.116169 11.122844 5.115150 6 7 0 2.081985 10.826725 6.007432 7 7 0 2.796751 12.409145 4.555021 8 7 0 -0.504018 7.371745 6.474156 9 7 0 3.790298 4.335285 11.992489 10 6 0 3.063913 11.625304 5.630741 11 6 0 1.562722 12.059163 4.254413 12 6 0 -0.124575 10.393591 5.118199 13 6 0 -0.076270 9.167933 4.167963 14 6 0 -1.366560 8.305799 4.350737 15 6 0 -1.345497 7.084297 3.427052 16 6 0 -1.491338 7.859334 5.778553 17 6 0 -2.204459 7.262004 8.025231 18 6 0 -0.879855 7.033916 7.754563 19 6 0 3.001860 4.797976 11.275699 20 6 0 0.115812 6.469414 8.673802 21 6 0 -0.119561 6.404962 10.053516 22 6 0 0.820869 5.856374 10.908746 23 6 0 2.028355 5.364791 10.395304 24 6 0 2.278189 5.434615 9.019365 25 6 0 1.329070 5.982012 8.171391 26 6 0 0.036602 9.654030 2.730893 27 6 0 1.163724 9.344213 1.971445 28 6 0 1.277875 9.821812 0.674915 29 6 0 0.301223 10.612402 0.088943 30 6 0 -0.827858 10.929744 0.836412 31 6 0 -0.939415 10.449644 2.130141 32 1 0 4.007913 11.646961 6.157675 33 1 0 0.960446 12.445512 3.443475 34 1 0 0.944210 8.018645 5.319636 35 1 0 -2.230699 8.930584 4.106650 36 1 0 -2.751809 7.052485 8.932860 37 1 0 -1.038904 6.806075 10.468453 38 1 0 0.634272 5.812582 11.976507 39 1 0 3.215157 5.057139 8.623768 40 1 0 1.517092 6.032521 7.104678 41 1 0 1.949426 8.739723 2.406788 42 1 0 0.429656 10.968493 -0.926860 43 1 0 -1.624499 11.544264 0.431864 44 1 0 -0.941843 11.061041 4.837061 45 1 0 -0.280071 10.058517 6.145514 46 1 0 -0.449657 6.490664 3.621234 47 1 0 -2.227445 6.459893 3.592116 48 1 0 -1.333266 7.398128 2.380206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862894 0.000000 3 F 8.714603 5.418194 0.000000 4 O 4.646076 4.234409 4.783112 0.000000 5 N 5.422817 3.916808 5.538966 2.805762 0.000000 6 N 5.875106 5.210213 6.189389 3.065613 1.347833 7 N 7.611330 5.392444 5.444462 4.367843 2.189217 8 N 2.554514 5.226033 7.428106 2.772334 4.306118 9 N 9.348540 12.634274 13.168789 9.007089 10.025952 10 C 7.164564 5.888434 6.086048 3.978540 2.076537 11 C 6.596672 4.084615 5.053242 3.695501 1.347950 12 C 4.077658 3.013792 5.791397 2.418234 1.439190 13 C 4.024898 2.879928 4.873401 1.398299 2.478054 14 C 2.843223 2.987521 5.884584 2.433064 3.831973 15 C 3.720658 3.814942 5.626634 2.923868 5.021886 16 C 1.737423 4.190597 7.169998 2.938035 4.229622 17 C 1.715608 6.278294 9.534947 4.988471 5.865256 18 C 2.543121 6.299192 8.794362 4.084489 5.260224 19 C 8.189824 11.518038 12.267742 7.973449 9.028408 20 C 3.982411 7.579493 9.494138 4.756125 5.942990 21 C 4.703175 8.664297 10.843503 6.081327 6.940670 22 C 6.076486 9.888090 11.639446 6.962769 7.835092 23 C 6.764800 10.159716 11.227459 6.760954 7.865576 24 C 6.291206 9.254539 9.928167 5.596447 6.996366 25 C 4.975427 7.937271 8.991481 4.461594 5.984487 26 C 5.246063 2.374808 3.619999 2.348886 3.001260 27 C 6.417168 3.624633 2.345352 2.637207 3.612294 28 C 7.585768 4.080061 1.338138 4.022648 4.629743 29 C 7.818318 3.615870 2.346962 4.932898 5.117367 30 C 6.893029 2.343505 3.604937 4.785192 4.703629 31 C 5.569075 1.354861 4.063601 3.674873 3.686312 32 H 7.937864 6.962831 6.751389 4.709324 3.118291 33 H 6.803267 3.490002 4.763631 4.164070 2.137334 34 H 4.155244 4.775495 5.736733 0.973682 3.115676 35 H 2.840209 2.258840 6.215877 3.351962 4.126088 36 H 2.453392 7.187439 10.614142 6.052160 6.789992 37 H 4.428961 8.670637 11.367340 6.587739 7.206712 38 H 6.778199 10.749911 12.685372 7.987525 8.689610 39 H 7.116390 9.699277 9.771820 5.777971 7.314980 40 H 4.911500 7.319102 7.985648 3.600068 5.479996 41 H 6.564619 4.511344 2.593082 2.236738 3.702541 42 H 8.854095 4.505749 2.586267 5.975917 6.082846 43 H 7.323729 2.552241 4.506339 5.753558 5.442611 44 H 4.157657 2.306709 6.090355 3.354843 2.077635 45 H 3.481528 3.825878 6.745379 2.735545 2.035664 46 H 4.211312 4.651058 5.515371 2.569016 5.112797 47 H 3.483078 4.396424 6.601380 3.912316 5.936540 48 H 4.615650 3.492225 4.898480 3.310997 5.230025 6 7 8 9 10 6 N 0.000000 7 N 2.263723 0.000000 8 N 4.340752 6.320882 0.000000 9 N 8.993221 11.022263 7.623204 0.000000 10 C 1.320533 1.357555 5.615536 9.702775 0.000000 11 C 2.204906 1.317452 5.583060 11.157876 2.082327 12 C 2.418109 3.593574 3.333788 9.964194 3.456339 13 C 3.285316 4.348508 2.954282 9.976374 4.247251 14 C 4.581721 5.849131 2.474942 10.037655 5.682131 15 C 5.693133 6.839922 3.174202 10.358580 6.702230 16 C 4.650423 6.370677 1.302462 8.884120 5.912250 17 C 5.928942 7.971670 2.304208 7.761567 7.247600 18 C 5.119606 7.255867 1.376527 6.859515 6.414420 19 C 8.058946 10.155760 6.478448 1.161682 8.858996 20 C 5.473712 7.709228 2.456997 5.391664 6.673434 21 C 6.385107 8.648037 3.727505 4.830132 7.546351 22 C 7.093495 9.338776 4.870037 3.507950 8.134441 23 C 7.006356 9.182716 5.080963 2.591394 7.935204 24 C 6.179408 8.297189 4.239250 3.512046 7.101040 25 C 5.359182 7.519325 2.858702 4.834268 6.427389 26 C 4.036646 4.305406 4.417365 11.320620 4.632457 27 C 4.396616 4.328446 5.190992 11.506936 4.712169 28 C 5.485634 4.904743 6.542871 12.825822 5.568010 29 C 6.184299 5.422343 7.205638 13.902167 6.274548 30 C 5.934412 5.399488 6.674458 13.757627 6.214119 31 C 4.929952 4.866068 5.341675 12.530820 5.446376 32 H 2.098704 2.148566 6.223757 9.356977 1.081325 33 H 3.232986 2.146829 6.088743 12.118972 3.143477 34 H 3.106912 4.826286 1.961825 8.135989 4.194987 35 H 5.080114 6.129981 3.319109 10.934149 6.133293 36 H 6.794746 8.868247 3.346598 7.716454 8.101684 37 H 6.768034 9.004184 4.069459 5.634597 7.966275 38 H 7.928894 10.162156 5.831171 3.484704 8.942015 39 H 6.435636 8.413190 4.879601 3.492869 7.219549 40 H 4.950499 6.985672 2.505188 5.651439 5.987017 41 H 4.163866 4.335611 4.943099 10.708573 4.467945 42 H 7.129845 6.142445 8.281508 14.906473 7.097383 43 H 6.733486 6.107036 7.427966 14.660745 7.001149 44 H 3.250878 3.984222 4.059885 10.900876 4.122427 45 H 2.487673 4.185923 2.716045 9.138402 3.728544 46 H 5.559188 6.814656 2.986373 9.628125 6.538182 47 H 6.593493 7.846230 3.479630 10.549571 7.670459 48 H 6.047808 6.848149 4.177173 11.314941 6.911597 11 12 13 14 15 11 C 0.000000 12 C 2.523337 0.000000 13 C 3.324602 1.551618 0.000000 14 C 4.762112 2.547626 1.562539 0.000000 15 C 5.821646 3.911784 2.549789 1.531569 0.000000 16 C 5.411918 2.954076 2.511742 1.501186 2.480224 17 C 7.171015 4.752219 4.800028 3.910689 4.681095 18 C 6.593205 4.336852 4.250116 3.666143 4.352783 19 C 10.202666 8.888212 8.893330 8.907469 9.258944 20 C 7.271165 5.300874 5.255615 4.925305 5.481049 21 C 8.272222 6.345592 6.501970 6.139208 6.773068 22 C 9.127161 7.416915 7.563692 7.334303 7.885219 23 C 9.096262 7.600775 7.594282 7.530721 7.930708 24 C 8.191538 6.751579 6.558753 6.582095 6.864876 25 C 7.233883 5.558515 5.305893 5.221474 5.556716 26 C 3.230298 2.504428 1.521250 2.531894 2.999727 27 C 3.569607 3.558507 2.528508 3.625145 3.677255 28 C 4.230802 4.694313 3.802979 4.775248 4.685117 29 C 4.586463 5.051990 4.343662 5.124920 5.128565 30 C 4.321249 4.372158 3.842928 4.418798 4.665493 31 C 3.655650 3.097675 2.557443 3.116018 3.629385 32 H 3.125903 4.441723 5.175431 6.581287 7.545409 33 H 1.081491 2.862228 3.513145 4.834801 5.836118 34 H 4.224103 2.612134 1.920571 2.522078 3.114104 35 H 4.919338 2.756696 2.168330 1.093925 2.157363 36 H 8.097522 5.711128 5.859852 4.948289 5.682662 37 H 8.542698 6.506266 6.797148 6.307375 7.053563 38 H 9.975596 8.282383 8.528576 8.268725 8.867352 39 H 8.417253 7.205591 6.898284 7.057246 7.205193 40 H 6.666821 5.065580 4.581911 4.589927 4.777613 41 H 3.818631 3.793219 2.718188 3.868202 3.825949 42 H 5.414702 6.097575 5.427265 6.178136 6.098745 43 H 5.003537 5.053271 4.690671 5.090359 5.379618 44 H 2.758365 1.091996 2.186496 2.829886 4.238579 45 H 3.312814 1.091710 2.178390 2.733807 4.167872 46 H 5.954726 4.192781 2.757916 2.160462 1.092078 47 H 6.793808 4.714336 3.506085 2.173476 1.093142 48 H 5.798676 4.234422 2.812174 2.169785 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431646 0.000000 18 C 2.227070 1.371080 0.000000 19 C 7.731711 6.613829 5.697854 0.000000 20 C 3.591277 2.536237 1.467997 4.229994 0.000000 21 C 4.719351 3.032369 2.501762 3.717446 1.401129 22 C 5.973025 4.409429 3.771993 2.451853 2.422374 23 C 6.318653 5.208971 4.268159 1.429715 2.800283 24 C 5.530955 4.941841 3.759086 2.453580 2.422003 25 C 4.147856 3.761059 2.481853 3.719798 1.400705 26 C 3.852761 6.226890 5.739526 10.265852 6.742865 27 C 4.873223 7.233850 6.554247 10.517422 7.367780 28 C 6.129191 8.526805 7.908830 11.856967 8.750495 29 C 6.569956 8.971526 8.541794 12.893584 9.534072 30 C 5.855970 8.186970 7.939837 12.698190 9.066959 31 C 4.508351 6.820078 6.580643 11.450599 7.731444 32 H 6.688170 7.830017 6.908004 8.609001 6.948837 33 H 5.700602 7.607750 7.159439 11.135345 7.986456 34 H 2.483522 4.219818 3.197777 7.076815 3.786395 35 H 2.118842 4.259122 4.327748 9.790474 5.694062 36 H 3.491338 1.080408 2.211998 6.608813 2.937742 37 H 4.827961 2.745127 2.728077 4.583872 2.160435 38 H 6.864549 5.076593 4.648552 2.669463 3.407064 39 H 6.172410 5.881489 4.629502 2.673087 3.406313 40 H 3.761184 4.026039 2.677779 4.596309 2.148631 41 H 4.897218 7.141800 6.285962 9.762303 6.913169 42 H 7.636731 10.040745 9.620958 13.913805 10.607211 43 H 6.494885 8.736894 8.632477 13.583238 9.834242 44 H 3.382200 5.117744 4.973268 9.809935 6.076368 45 H 2.537368 3.880346 3.478073 8.047556 4.408018 46 H 2.759055 4.803070 4.191015 8.565571 5.084157 47 H 2.698295 4.505155 4.412648 9.441665 5.595934 48 H 3.433142 5.713477 5.405733 10.231515 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384477 0.000000 23 C 2.410875 1.401178 0.000000 24 C 2.785722 2.423102 1.400179 0.000000 25 C 2.412428 2.786963 2.411587 1.385472 0.000000 26 C 8.012593 9.050665 9.005990 7.897662 6.689784 27 C 8.695165 9.599891 9.356537 8.136348 7.054861 28 C 10.078980 10.984755 10.719805 9.480399 8.422816 29 C 10.824617 11.830383 11.693652 10.510486 9.371389 30 C 10.292247 11.397776 11.423620 10.334636 9.106827 31 C 8.933727 10.062833 10.147724 9.108506 7.848722 32 H 7.726071 8.140075 7.832101 7.055102 6.582013 33 H 9.019274 9.958237 9.980229 9.054263 8.016601 34 H 5.113237 5.994061 5.829298 4.705816 3.525407 35 H 6.797123 8.064201 8.390566 7.529053 6.155335 36 H 2.933238 4.254273 5.276081 5.284493 4.287111 37 H 1.085476 2.134139 3.389799 3.870900 3.400423 38 H 2.148737 1.084827 2.155038 3.404411 3.871738 39 H 3.870549 3.404778 2.154411 1.084847 2.148805 40 H 3.393080 3.871264 3.396391 2.145410 1.084334 41 H 8.258587 9.048239 8.672530 7.399865 6.420316 42 H 11.903618 12.898387 12.733763 11.531187 10.414034 43 H 11.011514 12.169510 12.280039 11.238503 9.978100 44 H 7.040357 8.189082 8.494905 7.714722 6.486242 45 H 5.352262 6.446584 6.739482 6.015329 4.828188 46 H 6.441316 7.424580 7.300422 6.139723 4.911876 47 H 6.796755 7.949184 8.099040 7.127900 5.817811 48 H 7.831931 8.930470 8.926183 7.808740 6.529260 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407479 1.386406 0.000000 29 C 2.822835 2.428173 1.386450 0.000000 30 C 2.442088 2.787222 2.384891 1.390769 0.000000 31 C 1.395174 2.381251 2.725478 2.394194 1.384442 32 H 5.611232 5.560268 6.391004 7.186054 7.225989 33 H 3.025497 3.438931 3.827465 3.879143 3.506046 34 H 3.193717 3.607728 4.993614 5.873769 5.631521 35 H 2.748952 4.031414 4.988104 5.037967 4.081552 36 H 7.280636 8.309315 9.596936 10.010439 9.180806 37 H 8.314891 9.137443 10.505976 11.136351 10.479762 38 H 10.029721 10.623276 12.008918 12.824327 12.346047 39 H 8.121614 8.175622 9.467811 10.592224 10.558238 40 H 5.868320 6.119008 7.467115 8.466061 8.292934 41 H 2.144737 1.082709 2.149717 3.405276 3.869829 42 H 3.906592 3.402545 2.144770 1.084044 2.166095 43 H 3.408485 3.871010 3.383739 2.166649 1.084403 44 H 2.715323 3.948755 4.877120 4.928602 4.004426 45 H 3.453046 4.474106 5.693038 6.109562 5.407927 46 H 3.322053 3.669816 4.770923 5.479929 5.253922 47 H 4.008756 4.737711 5.665671 5.992471 5.434365 48 H 2.662445 3.192067 3.949723 4.272352 3.887293 31 32 33 34 35 31 C 0.000000 32 H 6.490812 0.000000 33 H 3.052508 4.158320 0.000000 34 H 4.430651 4.822164 4.808055 0.000000 35 H 2.807409 7.106735 4.793529 3.518950 0.000000 36 H 7.816805 8.631610 8.543941 5.258270 5.204912 37 H 9.100161 8.215069 9.227729 5.649193 6.812228 38 H 10.996806 8.903945 10.812714 7.019736 8.936701 39 H 9.407803 7.080666 9.300926 4.984477 8.066305 40 H 7.091644 6.214736 7.405452 2.731164 5.606503 41 H 3.368347 5.172867 3.973119 3.164664 4.516570 42 H 3.389516 7.965857 4.643614 6.927127 6.047048 43 H 2.133467 8.032404 4.069888 6.551227 4.550039 44 H 2.775108 5.156298 2.734510 3.611959 2.594897 45 H 4.087901 4.572757 3.812826 2.518335 3.038774 46 H 4.258724 7.272610 6.122107 2.676221 3.059566 47 H 4.440102 8.506906 6.783242 3.933628 2.523702 48 H 3.086972 7.800643 5.645152 3.769905 2.476776 36 37 38 39 40 36 H 0.000000 37 H 2.313613 0.000000 38 H 4.718759 2.461863 0.000000 39 H 6.299336 4.955671 4.297967 0.000000 40 H 4.754587 4.294938 4.956053 2.478393 0.000000 41 H 8.218150 8.812466 10.093428 7.335826 5.439304 42 H 11.075690 12.220293 13.896840 11.572279 9.489570 43 H 9.680591 11.114247 13.085602 11.515744 9.207353 44 H 6.009997 7.058805 9.000119 8.225974 6.039409 45 H 4.786963 5.462784 7.270795 6.585753 4.512032 46 H 5.816263 6.879761 8.452531 6.364842 4.026460 47 H 5.399043 6.986879 8.882929 7.543684 5.151922 48 H 6.713345 8.115227 9.923414 8.071583 5.684194 41 42 43 44 45 41 H 0.000000 42 H 4.288395 0.000000 43 H 4.953656 2.529268 0.000000 44 H 4.433304 5.925569 4.483891 0.000000 45 H 4.548400 7.165909 6.054810 1.776245 0.000000 46 H 3.505530 6.442771 6.090255 4.754873 4.373822 47 H 4.903965 6.914391 6.016774 4.936924 4.823090 48 H 3.546357 5.176107 4.590348 4.427897 4.729105 46 47 48 46 H 0.000000 47 H 1.778292 0.000000 48 H 1.773247 1.774420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340505 0.0735371 0.0657720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5118457273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4744303599 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000146 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000002 0.000003 Ang= 0.00 deg. B after Tr= -0.000167 0.000015 -0.000019 Rot= 1.000000 -0.000001 -0.000002 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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003315 0.000001799 0.000005464 2 9 -0.000003247 0.000001236 -0.000003230 3 9 -0.000004095 0.000001470 0.000003953 4 8 -0.000000769 0.000004478 -0.000001180 5 7 -0.000002248 0.000007922 -0.000006233 6 7 0.000002227 0.000001009 0.000010808 7 7 -0.000011908 0.000008826 0.000005956 8 7 0.000001805 0.000005293 -0.000004418 9 7 -0.000001067 0.000002806 -0.000001056 10 6 -0.000000556 -0.000007347 -0.000009093 11 6 0.000004609 -0.000009976 -0.000006886 12 6 -0.000004579 -0.000007509 0.000001963 13 6 0.000004295 0.000008205 -0.000004689 14 6 -0.000001782 -0.000002925 0.000001724 15 6 0.000001997 0.000002994 0.000000080 16 6 0.000004365 -0.000010938 0.000002637 17 6 -0.000000401 0.000001550 -0.000008220 18 6 -0.000000915 -0.000006036 0.000003423 19 6 -0.000002568 -0.000001159 -0.000001367 20 6 0.000002832 -0.000001688 0.000000596 21 6 -0.000000721 -0.000002267 0.000003231 22 6 0.000000603 -0.000000256 -0.000001648 23 6 0.000003303 -0.000000386 -0.000001114 24 6 -0.000003367 0.000000106 0.000005279 25 6 0.000001121 0.000003655 0.000000193 26 6 0.000006175 -0.000005486 0.000004869 27 6 0.000002099 -0.000001725 -0.000002063 28 6 0.000001259 0.000004091 0.000000365 29 6 -0.000000918 -0.000004337 0.000003358 30 6 0.000001375 -0.000000252 -0.000005427 31 6 0.000001865 0.000004858 -0.000004198 32 1 0.000000289 0.000001683 0.000001802 33 1 0.000003468 -0.000000225 0.000006848 34 1 0.000002616 -0.000000929 0.000003662 35 1 0.000001680 -0.000001727 0.000000485 36 1 -0.000001386 -0.000000560 -0.000000937 37 1 -0.000001223 -0.000000490 -0.000000263 38 1 -0.000002205 0.000001277 -0.000000945 39 1 -0.000000166 0.000000080 -0.000001997 40 1 0.000000008 -0.000000896 -0.000001250 41 1 -0.000001798 0.000003297 -0.000000380 42 1 0.000000280 0.000001464 0.000002498 43 1 0.000000026 0.000001753 -0.000000625 44 1 0.000001686 -0.000001081 -0.000000240 45 1 0.000001935 0.000001482 -0.000002696 46 1 0.000000341 -0.000000149 0.000000501 47 1 -0.000003828 -0.000004025 -0.000001274 48 1 0.000000802 0.000001036 0.000001733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011908 RMS 0.000003711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011562 RMS 0.000002517 Search for a local minimum. Step number 80 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= 4.43D-09 DEPred=-4.99D-10 R=-8.86D+00 Trust test=-8.86D+00 RLast= 6.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00016 0.00069 0.00255 0.00312 Eigenvalues --- 0.00382 0.00751 0.00845 0.01342 0.01379 Eigenvalues --- 0.01578 0.01673 0.01858 0.01940 0.02032 Eigenvalues --- 0.02073 0.02108 0.02136 0.02142 0.02157 Eigenvalues --- 0.02167 0.02187 0.02207 0.02222 0.02234 Eigenvalues --- 0.02248 0.02261 0.02281 0.02320 0.02417 Eigenvalues --- 0.02539 0.02780 0.03297 0.03990 0.04318 Eigenvalues --- 0.04672 0.04805 0.04950 0.05168 0.05317 Eigenvalues --- 0.05476 0.05594 0.05693 0.06150 0.06955 Eigenvalues --- 0.07201 0.07977 0.08545 0.09354 0.11449 Eigenvalues --- 0.11986 0.13681 0.14277 0.14502 0.15224 Eigenvalues --- 0.15440 0.15647 0.15815 0.15914 0.15945 Eigenvalues --- 0.15985 0.16001 0.16011 0.16345 0.17086 Eigenvalues --- 0.17485 0.18581 0.18869 0.19827 0.20272 Eigenvalues --- 0.21978 0.22076 0.22312 0.22510 0.22770 Eigenvalues --- 0.23226 0.23365 0.23575 0.23984 0.24556 Eigenvalues --- 0.24962 0.25001 0.25169 0.25402 0.26201 Eigenvalues --- 0.26521 0.28040 0.28750 0.29710 0.30858 Eigenvalues --- 0.31325 0.32487 0.33751 0.33839 0.34254 Eigenvalues --- 0.34570 0.34592 0.34636 0.35125 0.35206 Eigenvalues --- 0.35424 0.35488 0.35516 0.35585 0.35659 Eigenvalues --- 0.35986 0.36089 0.36668 0.36854 0.37771 Eigenvalues --- 0.38424 0.39137 0.39817 0.41905 0.42846 Eigenvalues --- 0.43643 0.44023 0.45294 0.45509 0.45848 Eigenvalues --- 0.46515 0.46993 0.47507 0.47895 0.48262 Eigenvalues --- 0.48943 0.50536 0.51216 0.51510 0.52663 Eigenvalues --- 0.54272 0.54539 0.56269 0.57124 0.58950 Eigenvalues --- 0.64602 0.72342 1.26871 Eigenvalue 1 is 1.96D-07 Eigenvector: D13 D12 D16 D15 D9 1 0.37105 0.31478 0.30728 0.29746 -0.27932 D14 D30 D33 D76 D74 1 0.26526 0.16145 0.15884 -0.15389 -0.15313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.15614631D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01107 0.02175 0.24533 0.72186 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 0.00000 0.00002 0.00000 0.00002 3.28328 R2 3.24203 -0.00001 -0.00002 -0.00000 -0.00002 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52871 -0.00001 -0.00001 -0.00000 -0.00001 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54704 0.00001 0.00002 -0.00000 0.00002 2.54706 R8 2.54726 -0.00001 -0.00001 0.00000 -0.00001 2.54724 R9 2.71967 -0.00000 0.00001 -0.00000 0.00001 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48962 -0.00001 -0.00001 -0.00000 -0.00001 2.48961 R13 2.46130 -0.00000 -0.00001 0.00000 -0.00001 2.46129 R14 2.60126 0.00000 0.00002 -0.00000 0.00002 2.60127 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04372 -0.00001 -0.00002 -0.00000 -0.00002 2.04370 R18 2.93213 -0.00001 -0.00003 0.00000 -0.00003 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00001 2.06302 R21 2.95277 0.00001 0.00002 -0.00000 0.00002 2.95279 R22 2.87475 0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89425 -0.00000 -0.00001 0.00000 -0.00001 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06574 0.00001 0.00002 0.00000 0.00002 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00001 -0.00000 -0.00001 2.77411 R32 2.70177 -0.00000 -0.00001 0.00000 -0.00001 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 -0.00000 -0.00001 2.64694 R35 2.61628 -0.00000 -0.00001 -0.00000 -0.00001 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00001 0.00000 -0.00001 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63650 0.00001 0.00002 0.00000 0.00002 2.63652 R45 2.61993 -0.00000 -0.00001 -0.00000 -0.00001 2.61992 R46 2.04602 -0.00000 -0.00001 -0.00000 -0.00001 2.04601 R47 2.62001 -0.00000 -0.00001 -0.00000 -0.00001 2.62000 R48 2.62817 -0.00001 -0.00001 -0.00000 -0.00001 2.62816 R49 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04922 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56257 -0.00000 -0.00001 -0.00000 -0.00001 1.56256 A2 1.86335 0.00000 0.00003 -0.00000 0.00003 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78352 -0.00001 -0.00001 0.00000 -0.00001 1.78351 A7 1.78417 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96241 -0.00000 -0.00001 0.00000 -0.00001 1.96240 A9 2.01404 0.00000 0.00001 0.00000 0.00001 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14883 -0.00000 -0.00001 -0.00000 -0.00001 2.14882 A12 1.92744 0.00000 0.00001 0.00000 0.00001 1.92745 A13 2.14416 -0.00000 0.00001 -0.00000 0.00001 2.14417 A14 2.21158 -0.00000 -0.00001 -0.00000 -0.00001 2.21157 A15 1.95209 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91236 0.00000 -0.00001 0.00000 -0.00001 1.91235 A17 1.85491 0.00000 -0.00001 -0.00000 -0.00001 1.85490 A18 1.92671 0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91588 0.00000 0.00001 0.00000 0.00001 1.91590 A20 1.89998 0.00000 0.00001 -0.00000 0.00001 1.89999 A21 1.92010 -0.00000 -0.00001 0.00000 -0.00001 1.92009 A22 1.92681 0.00000 0.00001 -0.00000 0.00001 1.92681 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91612 -0.00000 -0.00002 -0.00000 -0.00002 1.91610 A25 1.90543 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92631 0.00000 0.00003 0.00000 0.00003 1.92634 A27 1.93708 0.00000 0.00002 0.00000 0.00002 1.93710 A28 1.92196 0.00000 0.00002 0.00000 0.00002 1.92198 A29 1.88712 -0.00000 -0.00002 -0.00000 -0.00002 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90902 0.00000 -0.00001 -0.00000 -0.00001 1.90901 A32 1.89276 -0.00000 -0.00001 -0.00000 -0.00001 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 0.00000 1.91514 A34 1.93200 0.00000 0.00001 0.00000 0.00001 1.93201 A35 1.92709 -0.00000 -0.00002 -0.00000 -0.00002 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98235 0.00000 0.00001 -0.00000 0.00001 1.98236 A40 2.14006 -0.00001 -0.00003 -0.00000 -0.00003 2.14003 A41 2.16072 0.00000 0.00002 0.00000 0.00002 2.16074 A42 1.92785 0.00000 0.00002 0.00000 0.00002 1.92787 A43 2.11161 -0.00000 -0.00001 -0.00000 -0.00001 2.11160 A44 2.24340 -0.00000 -0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 -0.00001 0.00000 -0.00001 2.08478 A47 2.20882 0.00000 0.00001 -0.00000 0.00001 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 0.00000 2.11808 A49 2.09057 -0.00000 -0.00001 -0.00000 -0.00001 2.09056 A50 2.07453 0.00000 0.00001 0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00001 0.00000 -0.00001 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07784 0.00000 0.00001 -0.00000 0.00001 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 0.00000 2.09212 A55 2.10269 -0.00000 -0.00002 0.00000 -0.00002 2.10267 A56 2.08833 0.00000 0.00002 0.00000 0.00002 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 -0.00000 0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00001 -0.00000 0.00001 2.09315 A61 2.08875 0.00000 0.00001 -0.00000 0.00001 2.08876 A62 2.10129 -0.00000 -0.00002 0.00000 -0.00002 2.10127 A63 2.10752 -0.00000 -0.00001 0.00000 -0.00001 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 -0.00000 0.00000 2.09638 A66 2.09860 -0.00001 -0.00001 -0.00000 -0.00001 2.09859 A67 2.13777 0.00001 0.00002 0.00000 0.00002 2.13779 A68 2.04632 -0.00000 -0.00001 -0.00000 -0.00001 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 0.00000 -0.00000 2.10436 A72 2.07359 -0.00000 -0.00001 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000615 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-5.021109D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932648 6.655190 2 9 0 -2.048453 10.786328 2.831784 3 9 0 2.369584 9.510056 -0.033303 4 8 0 1.063257 8.401863 4.432471 5 7 0 1.116164 11.122831 5.115049 6 7 0 2.082068 10.826789 6.007278 7 7 0 2.796604 12.409253 4.554795 8 7 0 -0.504009 7.371634 6.474175 9 7 0 3.790339 4.335409 11.992562 10 6 0 3.063918 11.625413 5.630478 11 6 0 1.562602 12.059143 4.254257 12 6 0 -0.124542 10.393506 5.118205 13 6 0 -0.076256 9.167879 4.167954 14 6 0 -1.366548 8.305740 4.350768 15 6 0 -1.345556 7.084259 3.427064 16 6 0 -1.491310 7.859258 5.778581 17 6 0 -2.204456 7.262016 8.025258 18 6 0 -0.879871 7.033825 7.754591 19 6 0 3.001857 4.798004 11.275760 20 6 0 0.115776 6.469314 8.673840 21 6 0 -0.119574 6.404945 10.053562 22 6 0 0.820871 5.856403 10.908800 23 6 0 2.028331 5.364753 10.395357 24 6 0 2.278117 5.434463 9.019407 25 6 0 1.329003 5.981850 8.171424 26 6 0 0.036604 9.654006 2.730894 27 6 0 1.163760 9.344263 1.971468 28 6 0 1.277956 9.821951 0.674979 29 6 0 0.301312 10.612544 0.089009 30 6 0 -0.827805 10.929823 0.836438 31 6 0 -0.939403 10.449646 2.130138 32 1 0 4.007953 11.647161 6.157350 33 1 0 0.960234 12.445480 3.443394 34 1 0 0.944304 8.018627 5.319622 35 1 0 -2.230679 8.930547 4.106716 36 1 0 -2.751817 7.052549 8.932892 37 1 0 -1.038900 6.806108 10.468494 38 1 0 0.634295 5.812713 11.976568 39 1 0 3.215050 5.056917 8.623792 40 1 0 1.516990 6.032269 7.104699 41 1 0 1.949468 8.739792 2.406813 42 1 0 0.429798 10.968730 -0.926752 43 1 0 -1.624427 11.544377 0.431901 44 1 0 -0.941868 11.060917 4.837146 45 1 0 -0.279909 10.058418 6.145530 46 1 0 -0.449797 6.490520 3.621296 47 1 0 -2.227592 6.459941 3.592036 48 1 0 -1.333211 7.398129 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862886 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646098 4.234456 4.783066 0.000000 5 N 5.422779 3.916801 5.538740 2.805776 0.000000 6 N 5.875166 5.210240 6.189110 3.065658 1.347844 7 N 7.611288 5.392330 5.444110 4.367909 2.189211 8 N 2.554530 5.226132 7.428168 2.772410 4.306236 9 N 9.348537 12.634306 13.168787 9.007108 10.025991 10 C 7.164602 5.888386 6.085660 3.978585 2.076536 11 C 6.596583 4.084508 5.052943 3.695511 1.347943 12 C 4.077579 3.013878 5.791303 2.418210 1.439193 13 C 4.024881 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433078 3.831969 15 C 3.720674 3.814936 5.626802 2.923919 5.021894 16 C 1.737435 4.190675 7.170051 2.938068 4.229669 17 C 1.715597 6.278318 9.534985 4.988519 5.865298 18 C 2.543125 6.299276 8.794429 4.084575 5.260352 19 C 8.189819 11.518089 12.267768 7.973492 9.028490 20 C 3.982412 7.579585 9.494215 4.756225 5.943146 21 C 4.703171 8.664362 10.843546 6.081401 6.940778 22 C 6.076481 9.888142 11.639473 6.962826 7.835177 23 C 6.764797 10.159787 11.227508 6.761021 7.865695 24 C 6.291201 9.254639 9.928263 5.596546 6.996547 25 C 4.975423 7.937378 8.991585 4.461710 5.984681 26 C 5.246049 2.374825 3.619987 2.348882 3.001182 27 C 6.417183 3.624639 2.345338 2.637187 3.612156 28 C 7.585799 4.080052 1.338132 4.022622 4.629545 29 C 7.818352 3.615856 2.346953 4.932883 5.117173 30 C 6.893058 2.343497 3.604925 4.785201 4.703486 31 C 5.569080 1.354863 4.063583 3.674888 3.686222 32 H 7.937952 6.962792 6.750974 4.709395 3.118294 33 H 6.803118 3.489849 4.763445 4.164100 2.137322 34 H 4.155319 4.775574 5.736688 0.973682 3.115681 35 H 2.840153 2.258889 6.215949 3.351961 4.126039 36 H 2.453373 7.187444 10.614178 6.052209 6.790022 37 H 4.428949 8.670680 11.367359 6.587797 7.206786 38 H 6.778182 10.749933 12.685369 7.987559 8.689648 39 H 7.116376 9.699379 9.771927 5.778065 7.315183 40 H 4.911494 7.319239 7.985800 3.600229 5.480255 41 H 6.564640 4.511350 2.593063 2.236706 3.702407 42 H 8.854143 4.505729 2.586262 5.975897 6.082615 43 H 7.323768 2.552229 4.506329 5.753573 5.442464 44 H 4.157466 2.306817 6.090334 3.354826 2.077633 45 H 3.481527 3.826031 6.745257 2.735478 2.035653 46 H 4.211271 4.651129 5.515669 2.569157 5.112909 47 H 3.483162 4.396328 6.601539 3.912427 5.936566 48 H 4.615686 3.492186 4.898581 3.310924 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321050 0.000000 9 N 8.993321 11.022469 7.623167 0.000000 10 C 1.320533 1.357555 5.615743 9.702986 0.000000 11 C 2.204909 1.317445 5.583159 11.157968 2.082320 12 C 2.418122 3.593572 3.333821 9.964117 3.456342 13 C 3.285340 4.348503 2.954341 9.976363 4.247251 14 C 4.581775 5.849126 2.474952 10.037630 5.682157 15 C 5.693210 6.839943 3.174220 10.358636 6.702281 16 C 4.650545 6.370738 1.302456 8.884081 5.912356 17 C 5.929092 7.971747 2.304212 7.761579 7.247756 18 C 5.119839 7.256058 1.376535 6.859498 6.414671 19 C 8.059104 10.156013 6.478417 1.161681 8.859264 20 C 5.473978 7.709490 2.456998 5.391649 6.673750 21 C 6.385322 8.648251 3.727504 4.830126 7.546626 22 C 7.093678 9.338990 4.870023 3.507949 8.134704 23 C 7.006565 9.182994 5.080943 2.591387 7.935513 24 C 6.179687 8.297547 4.239229 3.512034 7.101421 25 C 5.359484 7.519665 2.858686 4.834257 6.427763 26 C 4.036587 4.305299 4.417425 11.320623 4.632349 27 C 4.396469 4.328270 5.191059 11.506948 4.711963 28 C 5.485409 4.904426 6.542945 12.825829 5.567684 29 C 6.184085 5.421982 7.205720 13.902169 6.274215 30 C 5.934270 5.399188 6.674551 13.757640 6.213869 31 C 4.929883 4.865878 5.341759 12.530833 5.446227 32 H 2.098706 2.148565 6.224012 9.357285 1.081327 33 H 3.232982 2.146807 6.088806 12.119035 3.143459 34 H 3.106952 4.826342 1.961940 8.135978 4.195033 35 H 5.080123 6.129905 3.319106 10.934099 6.133262 36 H 6.794891 8.868314 3.346602 7.716491 8.101839 37 H 6.768217 9.004341 4.069461 5.634597 7.966505 38 H 7.929024 10.162314 5.831149 3.484724 8.942226 39 H 6.435931 8.413600 4.879566 3.492871 7.219965 40 H 4.950866 6.986083 2.505174 5.651430 5.987451 41 H 4.163711 4.335483 4.943162 10.708594 4.467754 42 H 7.129581 6.142006 8.281596 14.906470 7.096977 43 H 6.733340 6.106700 7.428069 14.660757 7.000882 44 H 3.250879 3.984207 4.059852 10.900744 4.122420 45 H 2.487658 4.185904 2.716071 9.138246 3.728529 46 H 5.559360 6.814832 2.986339 9.628154 6.538358 47 H 6.593628 7.846258 3.479749 10.549786 7.670556 48 H 6.047750 6.848025 4.177156 11.314940 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954075 2.511769 1.501186 2.480221 17 C 7.171025 4.752181 4.800036 3.910668 4.681099 18 C 6.593317 4.336877 4.250170 3.666146 4.352802 19 C 10.202798 8.888166 8.893340 8.907451 9.258995 20 C 7.271327 5.300903 5.255677 4.925311 5.481086 21 C 8.272340 6.345581 6.502005 6.139204 6.773107 22 C 9.127272 7.416879 7.563710 7.334291 7.885265 23 C 9.096421 7.600760 7.594313 7.530714 7.930757 24 C 8.191764 6.751612 6.558816 6.582097 6.864920 25 C 7.234104 5.558565 5.305969 5.221481 5.556754 26 C 3.230168 2.504412 1.521249 2.531926 2.999770 27 C 3.569422 3.558453 2.528497 3.625197 3.677369 28 C 4.230517 4.694244 3.802969 4.775324 4.685269 29 C 4.586152 5.051945 4.343663 5.125007 5.128702 30 C 4.320983 4.372155 3.842951 4.418888 4.665595 31 C 3.655460 3.097692 2.557469 3.116085 3.629437 32 H 3.125897 4.441733 5.175452 6.581344 7.545502 33 H 1.081481 2.862225 3.513114 4.834738 5.836063 34 H 4.224105 2.612098 1.920589 2.522132 3.114205 35 H 4.919234 2.756659 2.168321 1.093923 2.157348 36 H 8.097520 5.711078 5.859854 4.948265 5.682668 37 H 8.542771 6.506233 6.797165 6.307363 7.053591 38 H 9.975657 8.282309 8.528568 8.268699 8.867392 39 H 8.417516 7.205636 6.898347 7.057239 7.205221 40 H 6.667107 5.065686 4.582025 4.589945 4.777640 41 H 3.818482 3.793143 2.718167 3.868246 3.826080 42 H 5.414342 6.097514 5.427263 6.178235 6.098911 43 H 5.003253 5.053276 4.690700 5.090461 5.379724 44 H 2.758366 1.091995 2.186480 2.829826 4.238526 45 H 3.312802 1.091705 2.178380 2.733831 4.167887 46 H 5.954826 4.192830 2.758010 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234341 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032379 2.501762 3.717440 1.401130 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530928 4.941836 3.759071 2.453570 2.421994 25 C 4.147833 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226898 5.739582 10.265877 6.742933 27 C 4.873268 7.233878 6.554316 10.517458 7.367862 28 C 6.129253 8.526843 7.908904 11.856999 8.750578 29 C 6.570031 8.971564 8.541871 12.893612 9.534155 30 C 5.856055 8.187008 7.939921 12.698226 9.067047 31 C 4.508419 6.820101 6.580718 11.450633 7.731525 32 H 6.688316 7.830237 6.908319 8.609373 6.949235 33 H 5.700578 7.607696 7.159498 11.135442 7.986566 34 H 2.483597 4.219907 3.197893 7.076830 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211996 6.608840 2.937748 37 H 4.827949 2.745138 2.728080 4.583871 2.160437 38 H 6.864517 5.076597 4.648538 2.669479 3.407051 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026024 2.677763 4.596302 2.148630 41 H 4.897255 7.141836 6.286033 9.762348 6.913257 42 H 7.636816 10.040792 9.621040 13.913829 10.607295 43 H 6.494983 8.736939 8.632567 13.583274 9.834334 44 H 3.382130 5.117600 4.973207 9.809831 6.076318 45 H 2.537409 3.880351 3.478102 8.047435 4.408014 46 H 2.758998 4.803011 4.190975 8.565591 5.084145 47 H 2.698366 4.505254 4.412772 9.441864 5.596088 48 H 3.433132 5.713483 5.405732 10.231512 6.524702 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012632 9.050691 9.006035 7.897742 6.689873 27 C 8.695216 9.599929 9.356595 8.136447 7.054968 28 C 10.079030 10.984789 10.719861 9.480499 8.422925 29 C 10.824664 11.830414 11.693704 10.510580 9.371494 30 C 10.292302 11.397815 11.423679 10.334733 9.106935 31 C 8.933778 10.062870 10.147779 9.108597 7.848822 32 H 7.726434 8.140433 7.832513 7.055588 6.582479 33 H 9.019333 9.958295 9.980346 9.054452 8.016781 34 H 5.113316 5.994110 5.829343 4.705887 3.525511 35 H 6.797088 8.064159 8.390533 7.529036 6.155323 36 H 2.933257 4.254301 5.276104 5.284499 4.287111 37 H 1.085477 2.134140 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145412 1.084335 41 H 8.258645 9.048284 8.672597 7.399974 6.420433 42 H 11.903665 12.898415 12.733814 11.531283 10.414142 43 H 11.011571 12.169550 12.280099 11.238601 9.978210 44 H 7.040258 8.188968 8.494826 7.714700 6.486230 45 H 5.352223 6.446502 6.739398 6.015283 4.828173 46 H 6.441306 7.424582 7.300436 6.139738 4.911877 47 H 6.796918 7.949366 8.099228 7.128070 5.817966 48 H 7.831941 8.930477 8.926184 7.808732 6.529250 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611139 5.560070 6.390670 7.185707 7.225734 33 H 3.025405 3.438828 3.827266 3.878883 3.505783 34 H 3.193728 3.607715 4.993596 5.873769 5.631551 35 H 2.748973 4.031459 4.988180 5.038062 4.081651 36 H 7.280636 8.309340 9.596968 10.010467 9.180831 37 H 8.314908 9.137472 10.506001 11.136375 10.479795 38 H 10.029719 10.623286 12.008922 12.824325 12.346054 39 H 8.121699 8.175728 9.467920 10.592326 10.558341 40 H 5.868449 6.119161 7.467270 8.466209 8.293081 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948757 4.877118 4.928625 4.004480 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322205 3.670061 4.771200 5.480173 5.254116 47 H 4.008766 4.737808 5.665792 5.992551 5.434388 48 H 2.662393 3.192082 3.949810 4.272452 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430690 4.822240 4.808068 0.000000 35 H 2.807475 7.106731 4.793399 3.518985 0.000000 36 H 7.816814 8.631836 8.543865 5.258360 5.204848 37 H 9.100190 8.215381 9.227735 5.649264 6.812180 38 H 10.996812 8.904250 10.812719 7.019765 8.936640 39 H 9.407898 7.081197 9.301160 4.984531 8.066284 40 H 7.091781 6.215255 7.405701 2.731316 5.606509 41 H 3.368342 5.172686 3.973060 3.164631 4.516601 42 H 3.389503 7.965423 4.643310 6.927121 6.047159 43 H 2.133471 8.032125 4.069588 6.551268 4.550155 44 H 2.775167 5.156292 2.734511 3.611919 2.594810 45 H 4.087954 4.572746 3.812815 2.518248 3.038808 46 H 4.258867 7.272830 6.122204 2.676367 3.059560 47 H 4.440082 8.507063 6.783142 3.933825 2.523648 48 H 3.086971 7.800571 5.644993 3.769893 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313632 0.000000 38 H 4.718783 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812501 10.093447 7.335945 5.439472 42 H 11.075727 12.220316 13.896834 11.572383 9.489723 43 H 9.680619 11.114281 13.085608 11.515847 9.207501 44 H 6.009831 7.058675 8.999960 8.225975 6.039460 45 H 4.786958 5.462748 7.270680 6.585707 4.512065 46 H 5.816204 6.879736 8.452529 6.364848 4.026455 47 H 5.399143 6.987024 8.883112 7.543832 5.152048 48 H 6.713360 8.115236 9.923419 8.071552 5.684170 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548285 7.165858 6.054862 1.776249 0.000000 46 H 3.505805 6.443042 6.090440 4.754887 4.373844 47 H 4.904111 6.914502 6.016789 4.936838 4.823156 48 H 3.546371 5.176248 4.590444 4.427819 4.729063 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085875876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711722028 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000138 0.000002 0.000006 Rot= 1.000000 0.000000 0.000002 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000848 -0.000000723 2 9 -0.000000065 -0.000000432 -0.000000268 3 9 0.000000749 0.000000859 0.000000409 4 8 0.000000372 0.000000133 0.000000340 5 7 -0.000000578 0.000000479 -0.000000072 6 7 -0.000000675 0.000000080 0.000000658 7 7 -0.000000649 0.000000519 0.000000689 8 7 0.000000032 -0.000000221 -0.000000654 9 7 -0.000000317 0.000000258 0.000000263 10 6 -0.000000638 0.000000861 0.000000641 11 6 -0.000000697 0.000000323 0.000000573 12 6 -0.000000386 -0.000000341 0.000000208 13 6 -0.000000071 0.000000163 -0.000000138 14 6 0.000000191 -0.000000294 -0.000000188 15 6 0.000000711 -0.000000227 -0.000000376 16 6 0.000000004 -0.000000430 -0.000000284 17 6 -0.000000416 -0.000000780 -0.000000565 18 6 0.000000022 -0.000000328 -0.000000132 19 6 -0.000000020 0.000000220 0.000000319 20 6 -0.000000095 -0.000000191 -0.000000268 21 6 -0.000000483 -0.000000430 -0.000000179 22 6 -0.000000320 -0.000000312 -0.000000027 23 6 -0.000000128 -0.000000054 0.000000058 24 6 0.000000134 0.000000140 0.000000187 25 6 0.000000121 0.000000022 -0.000000144 26 6 0.000000294 0.000000226 -0.000000012 27 6 0.000000452 0.000000461 0.000000170 28 6 0.000000482 0.000000554 0.000000250 29 6 0.000000567 0.000000333 0.000000119 30 6 0.000000281 0.000000084 -0.000000068 31 6 0.000000191 0.000000091 0.000000059 32 1 -0.000000806 0.000000737 0.000000922 33 1 -0.000000519 0.000000292 0.000000361 34 1 0.000000212 0.000000146 0.000000062 35 1 0.000000116 -0.000000506 -0.000000390 36 1 -0.000000333 -0.000000978 -0.000000590 37 1 -0.000000533 -0.000000666 -0.000000361 38 1 -0.000000550 -0.000000393 -0.000000112 39 1 0.000000234 0.000000428 0.000000253 40 1 0.000000254 0.000000155 0.000000021 41 1 0.000000459 0.000000604 0.000000267 42 1 0.000000569 0.000000449 0.000000189 43 1 0.000000217 -0.000000093 -0.000000151 44 1 -0.000000321 -0.000000203 -0.000000064 45 1 -0.000000517 -0.000000234 -0.000000007 46 1 0.000000752 -0.000000054 -0.000000294 47 1 0.000000800 -0.000000419 -0.000000610 48 1 0.000000818 -0.000000183 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000978 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000063 Search for a local minimum. Step number 81 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= -4.90D-09 DEPred=-5.02D-09 R= 9.75D-01 Trust test= 9.75D-01 RLast= 6.71D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= 0 Eigenvalues --- 0.00000 0.00005 0.00164 0.00269 0.00488 Eigenvalues --- 0.00622 0.00755 0.01008 0.01106 0.01261 Eigenvalues --- 0.01470 0.01531 0.01835 0.01912 0.01952 Eigenvalues --- 0.02019 0.02081 0.02129 0.02142 0.02157 Eigenvalues --- 0.02189 0.02192 0.02204 0.02220 0.02228 Eigenvalues --- 0.02240 0.02272 0.02280 0.02303 0.02329 Eigenvalues --- 0.02529 0.03025 0.03082 0.03797 0.04004 Eigenvalues --- 0.04316 0.04720 0.04917 0.05185 0.05509 Eigenvalues --- 0.05564 0.05669 0.06161 0.06266 0.07120 Eigenvalues --- 0.07230 0.07904 0.08190 0.08832 0.10917 Eigenvalues --- 0.11639 0.11743 0.13935 0.14094 0.14798 Eigenvalues --- 0.15060 0.15441 0.15609 0.15812 0.15882 Eigenvalues --- 0.15969 0.15997 0.16007 0.16149 0.16625 Eigenvalues --- 0.16869 0.17850 0.19238 0.19720 0.20511 Eigenvalues --- 0.20756 0.21638 0.22043 0.22446 0.22601 Eigenvalues --- 0.22867 0.23273 0.23482 0.24176 0.24378 Eigenvalues --- 0.24793 0.25044 0.25317 0.25557 0.25825 Eigenvalues --- 0.26456 0.26605 0.27951 0.28423 0.29978 Eigenvalues --- 0.30796 0.31589 0.32807 0.33210 0.34051 Eigenvalues --- 0.34105 0.34493 0.34588 0.34643 0.35138 Eigenvalues --- 0.35166 0.35364 0.35457 0.35507 0.35655 Eigenvalues --- 0.35781 0.35929 0.36245 0.36553 0.36901 Eigenvalues --- 0.38029 0.39316 0.39906 0.41329 0.41937 Eigenvalues --- 0.42623 0.43777 0.44475 0.45546 0.45621 Eigenvalues --- 0.46642 0.46936 0.47422 0.47569 0.47685 Eigenvalues --- 0.48650 0.49363 0.50611 0.51511 0.52415 Eigenvalues --- 0.52857 0.54794 0.56315 0.59041 0.63487 Eigenvalues --- 0.67022 0.83829 1.23237 Eigenvalue 1 is 3.36D-08 Eigenvector: D35 D32 D33 D30 D34 1 -0.26612 -0.26263 -0.25311 -0.24962 -0.23868 D31 D38 D36 D76 D37 1 -0.23519 -0.23246 -0.21945 0.21708 -0.20502 Eigenvalue 2 is 5.40D-05 Eigenvector: D15 D16 D14 D18 D19 1 -0.38557 -0.35774 -0.31785 -0.29143 -0.26360 D17 D65 D63 D67 D66 1 -0.22371 -0.15630 -0.14912 -0.14587 -0.12603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.64096000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.96378 0.03622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00001 0.00001 2.64241 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.84000 R7 2.54706 0.00000 -0.00000 0.00001 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 -0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 -0.00000 0.00001 0.00001 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 0.00000 -0.00001 -0.00001 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.95279 0.00000 -0.00000 0.00001 0.00001 2.95280 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 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 0.000475 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-9.527331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989626 7.932588 6.655162 2 9 0 -2.048465 10.786340 2.831807 3 9 0 2.369552 9.510070 -0.033314 4 8 0 1.063254 8.401854 4.432469 5 7 0 1.116192 11.122778 5.115092 6 7 0 2.082115 10.826642 6.007273 7 7 0 2.796681 12.409149 4.554843 8 7 0 -0.504023 7.371636 6.474159 9 7 0 3.790371 4.335560 11.992581 10 6 0 3.063987 11.625237 5.630475 11 6 0 1.562650 12.059115 4.254336 12 6 0 -0.124536 10.393489 5.118218 13 6 0 -0.076261 9.167875 4.167955 14 6 0 -1.366564 8.305741 4.350758 15 6 0 -1.345567 7.084278 3.427035 16 6 0 -1.491334 7.859240 5.778562 17 6 0 -2.204484 7.261949 8.025223 18 6 0 -0.879890 7.033804 7.754570 19 6 0 3.001877 4.798126 11.275775 20 6 0 0.115766 6.469325 8.673827 21 6 0 -0.119607 6.404924 10.053543 22 6 0 0.820847 5.856412 10.908788 23 6 0 2.028341 5.364835 10.395361 24 6 0 2.278155 5.434587 9.019420 25 6 0 1.329028 5.981934 8.171425 26 6 0 0.036594 9.654019 2.730900 27 6 0 1.163745 9.344277 1.971469 28 6 0 1.277929 9.821965 0.674979 29 6 0 0.301279 10.612554 0.089014 30 6 0 -0.827834 10.929833 0.836451 31 6 0 -0.939421 10.449657 2.130152 32 1 0 4.008042 11.646910 6.157310 33 1 0 0.960268 12.445528 3.443516 34 1 0 0.944306 8.018610 5.319619 35 1 0 -2.230689 8.930558 4.106709 36 1 0 -2.751846 7.052456 8.932853 37 1 0 -1.038959 6.806040 10.468462 38 1 0 0.634252 5.812693 11.976551 39 1 0 3.215120 5.057106 8.623819 40 1 0 1.517036 6.032390 7.104706 41 1 0 1.949459 8.739810 2.406806 42 1 0 0.429759 10.968738 -0.926749 43 1 0 -1.624460 11.544386 0.431917 44 1 0 -0.941831 11.060931 4.837140 45 1 0 -0.279940 10.058388 6.145534 46 1 0 -0.449805 6.490543 3.621255 47 1 0 -2.227601 6.459954 3.591995 48 1 0 -1.333223 7.398174 2.380213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862893 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646117 4.234464 4.783072 0.000000 5 N 5.422809 3.916840 5.538756 2.805744 0.000000 6 N 5.875190 5.210269 6.189077 3.065564 1.347846 7 N 7.611326 5.392384 5.444105 4.367855 2.189218 8 N 2.554535 5.226111 7.428159 2.772401 4.306185 9 N 9.348530 12.634254 13.168767 9.007065 10.025838 10 C 7.164626 5.888418 6.085612 3.978486 2.076534 11 C 6.596620 4.084568 5.052985 3.695495 1.347944 12 C 4.077618 3.013886 5.791302 2.418203 1.439193 13 C 4.024901 2.879984 4.873372 1.398302 2.478034 14 C 2.843211 2.987570 5.884646 2.433090 3.831968 15 C 3.720667 3.814921 5.626774 2.923922 5.021879 16 C 1.737437 4.190665 7.170047 2.938079 4.229664 17 C 1.715597 6.278316 9.534982 4.988525 5.865301 18 C 2.543127 6.299261 8.794424 4.084571 5.260312 19 C 8.189812 11.518041 12.267752 7.973453 9.028347 20 C 3.982412 7.579559 9.494208 4.756209 5.943069 21 C 4.703165 8.664339 10.843548 6.081395 6.940723 22 C 6.076475 9.888113 11.639472 6.962812 7.835098 23 C 6.764793 10.159744 11.227495 6.760988 7.865568 24 C 6.291204 9.254592 9.928238 5.596497 6.996389 25 C 4.975427 7.937336 8.991561 4.461664 5.984542 26 C 5.246062 2.374827 3.619985 2.348890 3.001192 27 C 6.417191 3.624640 2.345338 2.637192 3.612159 28 C 7.585799 4.080051 1.338133 4.022628 4.629566 29 C 7.818348 3.615855 2.346953 4.932890 5.117214 30 C 6.893056 2.343496 3.604927 4.785211 4.703535 31 C 5.569084 1.354863 4.063583 3.674897 3.686259 32 H 7.937972 6.962818 6.750893 4.709272 3.118290 33 H 6.803158 3.489924 4.763543 4.164124 2.137322 34 H 4.155345 4.775585 5.736695 0.973683 3.115643 35 H 2.840166 2.258873 6.215934 3.351970 4.126048 36 H 2.453375 7.187447 10.614176 6.052215 6.790032 37 H 4.428935 8.670663 11.367366 6.587801 7.206765 38 H 6.778173 10.749906 12.685374 7.987551 8.689585 39 H 7.116381 9.699323 9.771889 5.778000 7.314987 40 H 4.911501 7.319187 7.985760 3.600156 5.480080 41 H 6.564655 4.511353 2.593061 2.236713 3.702388 42 H 8.854139 4.505730 2.586260 5.975904 6.082661 43 H 7.323765 2.552231 4.506330 5.753583 5.442522 44 H 4.157546 2.306816 6.090300 3.354819 2.077629 45 H 3.481543 3.826014 6.745266 2.735482 2.035662 46 H 4.211267 4.651109 5.515632 2.569148 5.112875 47 H 3.483149 4.396316 6.601507 3.912429 5.936557 48 H 4.615675 3.492159 4.898547 3.310926 5.229902 6 7 8 9 10 6 N 0.000000 7 N 2.263733 0.000000 8 N 4.340871 6.320994 0.000000 9 N 8.993120 11.022260 7.623160 0.000000 10 C 1.320532 1.357554 5.615659 9.702754 0.000000 11 C 2.204909 1.317445 5.583119 11.157800 2.082312 12 C 2.418129 3.593575 3.333795 9.964030 3.456341 13 C 3.285298 4.348486 2.954325 9.976316 4.247205 14 C 4.581743 5.849121 2.474947 10.037618 5.682122 15 C 5.693147 6.839914 3.174230 10.358663 6.702211 16 C 4.650518 6.370732 1.302458 8.884074 5.912327 17 C 5.929089 7.971754 2.304213 7.761571 7.247751 18 C 5.119779 7.256015 1.376538 6.859490 6.414608 19 C 8.058913 10.155821 6.478411 1.161681 8.859047 20 C 5.473870 7.709400 2.456999 5.391643 6.673637 21 C 6.385254 8.648188 3.727505 4.830121 7.546554 22 C 7.093577 9.338892 4.870023 3.507944 8.134594 23 C 7.006393 9.182829 5.080938 2.591384 7.935322 24 C 6.179460 8.297339 4.239225 3.512029 7.101172 25 C 5.359281 7.519492 2.858681 4.834252 6.427548 26 C 4.036561 4.305298 4.417413 11.320583 4.632316 27 C 4.396422 4.328249 5.191049 11.506916 4.711903 28 C 5.485386 4.904435 6.542932 12.825800 5.567651 29 C 6.184093 5.422031 7.205703 13.902135 6.274224 30 C 5.934295 5.399253 6.674532 13.757598 6.213898 31 C 4.929895 4.865922 5.341740 12.530788 5.446240 32 H 2.098702 2.148559 6.223914 9.357009 1.081326 33 H 3.232983 2.146808 6.088787 12.118894 3.143454 34 H 3.106851 4.826283 1.961937 8.135931 4.194930 35 H 5.080114 6.129916 3.319102 10.934083 6.133250 36 H 6.794901 8.868330 3.346604 7.716481 8.101848 37 H 6.768201 9.004324 4.069460 5.634593 7.966489 38 H 7.928952 10.162238 5.831148 3.484720 8.942146 39 H 6.435648 8.413334 4.879561 3.492864 7.219647 40 H 4.950608 6.985867 2.505164 5.651426 5.987182 41 H 4.163632 4.335423 4.943161 10.708570 4.467651 42 H 7.129596 6.142065 8.281579 14.906438 7.096995 43 H 6.733383 6.106785 7.428049 14.660713 7.000934 44 H 3.250900 3.984201 4.059853 10.900674 4.122427 45 H 2.487696 4.185926 2.716035 9.138171 3.728559 46 H 5.559267 6.814775 2.986356 9.628195 6.538255 47 H 6.593572 7.846236 3.479764 10.549829 7.670493 48 H 6.047685 6.847993 4.177161 11.314966 6.911420 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.324569 1.551599 0.000000 14 C 4.762080 2.547610 1.562554 0.000000 15 C 5.821611 3.911763 2.549800 1.531560 0.000000 16 C 5.411934 2.954083 2.511774 1.501184 2.480220 17 C 7.171031 4.752201 4.800042 3.910666 4.681094 18 C 6.593283 4.336865 4.250163 3.666143 4.352811 19 C 10.202644 8.888085 8.893298 8.907440 9.259022 20 C 7.271254 5.300865 5.255657 4.925307 5.481103 21 C 8.272283 6.345559 6.501994 6.139199 6.773117 22 C 9.127187 7.416841 7.563691 7.334285 7.885280 23 C 9.096287 7.600689 7.594277 7.530705 7.930782 24 C 8.191603 6.751520 6.558767 6.582090 6.864956 25 C 7.233968 5.558484 5.305924 5.221474 5.556785 26 C 3.230200 2.504409 1.521250 2.531926 2.999757 27 C 3.569447 3.558446 2.528495 3.625195 3.677352 28 C 4.230568 4.694243 3.802966 4.775314 4.685240 29 C 4.586230 5.051950 4.343662 5.124993 5.128666 30 C 4.321068 4.372164 3.842952 4.418874 4.665562 31 C 3.655526 3.097698 2.557470 3.116075 3.629413 32 H 3.125887 4.441732 5.175392 6.581294 7.545406 33 H 1.081484 2.862218 3.513149 4.834777 5.836107 34 H 4.224081 2.612094 1.920598 2.522153 3.114220 35 H 4.919256 2.756664 2.168325 1.093924 2.157347 36 H 8.097532 5.711104 5.859864 4.948264 5.682663 37 H 8.542747 6.506234 6.797164 6.307355 7.053589 38 H 9.975587 8.282282 8.528555 8.268692 8.867403 39 H 8.417314 7.205521 6.898285 7.057231 7.205266 40 H 6.666941 5.065577 4.581960 4.589934 4.777680 41 H 3.818477 3.793133 2.718166 3.868252 3.826075 42 H 5.414426 6.097522 5.427263 6.178221 6.098873 43 H 5.003348 5.053290 4.690704 5.090446 5.379690 44 H 2.758343 1.091996 2.186477 2.829848 4.238534 45 H 3.312805 1.091706 2.178374 2.733815 4.167868 46 H 5.954810 4.192813 2.757993 2.160454 1.092077 47 H 6.793770 4.714334 3.506114 2.173485 1.093150 48 H 5.798516 4.234325 2.812085 2.169755 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227064 1.371078 0.000000 19 C 7.731670 6.613827 5.697829 0.000000 20 C 3.591266 2.536238 1.467992 4.229974 0.000000 21 C 4.719336 3.032373 2.501759 3.717434 1.401129 22 C 5.973000 4.409435 3.771983 2.451844 2.422365 23 C 6.318623 5.208973 4.268142 1.429707 2.800271 24 C 5.530927 4.941836 3.759068 2.453567 2.421992 25 C 4.147832 3.761053 2.481837 3.719787 1.400701 26 C 3.852796 6.226901 5.739576 10.265841 6.742917 27 C 4.873267 7.233879 6.554311 10.517430 7.367851 28 C 6.129246 8.526839 7.908896 11.856974 8.750565 29 C 6.570019 8.971557 8.541859 12.893581 9.534138 30 C 5.856043 8.187001 7.939907 12.698189 9.067027 31 C 4.508410 6.820098 6.580705 11.450592 7.731504 32 H 6.688276 7.830228 6.908246 8.609117 6.949105 33 H 5.700599 7.607706 7.159478 11.135313 7.986510 34 H 2.483620 4.219918 3.197893 7.076787 3.786486 35 H 2.118835 4.259073 4.327727 9.790416 5.694040 36 H 3.491324 1.080409 2.211994 6.608829 2.937743 37 H 4.827943 2.745126 2.728074 4.583866 2.160435 38 H 6.864513 5.076589 4.648534 2.669473 3.407048 39 H 6.172370 5.881477 4.629475 2.673091 3.406297 40 H 3.761160 4.026025 2.677761 4.596301 2.148630 41 H 4.897264 7.141844 6.286036 9.762329 6.913254 42 H 7.636804 10.040784 9.621028 13.913801 10.607280 43 H 6.494969 8.736932 8.632553 13.583235 9.834313 44 H 3.382167 5.117658 4.973226 9.809769 6.076308 45 H 2.537399 3.880357 3.478080 8.047363 4.407973 46 H 2.759001 4.803010 4.190990 8.565632 5.084172 47 H 2.698364 4.505247 4.412784 9.441906 5.596113 48 H 3.433126 5.713475 5.405737 10.231538 6.524716 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410872 1.401177 0.000000 24 C 2.785719 2.423096 1.400173 0.000000 25 C 2.412432 2.786962 2.411584 1.385470 0.000000 26 C 8.012623 9.050676 9.006004 7.897702 6.689836 27 C 8.695212 9.599920 9.356572 8.136413 7.054937 28 C 10.079025 10.984780 10.719839 9.480467 8.422895 29 C 10.824654 11.830400 11.693677 10.510545 9.371461 30 C 10.292287 11.397795 11.423646 10.334694 9.106899 31 C 8.933761 10.062848 10.147744 9.108554 7.848783 32 H 7.726353 8.140309 7.832290 7.055292 6.582228 33 H 9.019284 9.958222 9.980237 9.054327 8.016680 34 H 5.113309 5.994094 5.829306 4.705833 3.525459 35 H 6.797083 8.064151 8.390522 7.529026 6.155314 36 H 2.933245 4.254289 5.276095 5.284497 4.287111 37 H 1.085476 2.134141 3.389800 3.870898 3.400424 38 H 2.148721 1.084826 2.155047 3.404410 3.871736 39 H 3.870547 3.404779 2.154414 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145415 1.084336 41 H 8.258651 9.048285 8.672582 7.399947 6.420409 42 H 11.903656 12.898402 12.733788 11.531249 10.414110 43 H 11.011554 12.169527 12.280065 11.238561 9.978173 44 H 7.040263 8.188954 8.494777 7.714631 6.486175 45 H 5.352200 6.446466 6.739334 6.015199 4.828094 46 H 6.441326 7.424609 7.300474 6.139788 4.911922 47 H 6.796931 7.949388 8.099266 7.128125 5.818015 48 H 7.831948 8.930490 8.926207 7.808765 6.529277 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407473 1.386402 0.000000 29 C 2.822837 2.428170 1.386446 0.000000 30 C 2.442105 2.787228 2.384886 1.390764 0.000000 31 C 1.395186 2.381250 2.725466 2.394184 1.384443 32 H 5.611088 5.559984 6.390611 7.185695 7.225749 33 H 3.025478 3.438907 3.827374 3.879014 3.505914 34 H 3.193739 3.607722 4.993604 5.873778 5.631563 35 H 2.748967 4.031451 4.988163 5.038040 4.081628 36 H 7.280642 8.309342 9.596965 10.010463 9.180828 37 H 8.314906 9.137475 10.506002 11.136370 10.479785 38 H 10.029709 10.623283 12.008919 12.824316 12.346038 39 H 8.121646 8.175680 9.467875 10.592279 10.558291 40 H 5.868397 6.119112 7.467224 8.466162 8.293032 41 H 2.144730 1.082703 2.149706 3.405265 3.869829 42 H 3.906592 3.402540 2.144764 1.084043 2.166086 43 H 3.408505 3.871018 3.383736 2.166648 1.084405 44 H 2.715321 3.948724 4.877085 4.928597 4.004460 45 H 3.453033 4.474036 5.692963 6.109530 5.407954 46 H 3.322183 3.670032 4.771161 5.480131 5.254078 47 H 4.008755 4.737790 5.665760 5.992512 5.434353 48 H 2.662371 3.192059 3.949772 4.272404 3.887317 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052417 4.158292 0.000000 34 H 4.430702 4.822113 4.808079 0.000000 35 H 2.807457 7.106708 4.793438 3.519005 0.000000 36 H 7.816815 8.631845 8.543877 5.258370 5.204857 37 H 9.100180 8.215368 9.227708 5.649270 6.812173 38 H 10.996794 8.904163 10.812654 7.019754 8.936632 39 H 9.407845 7.080813 9.301004 4.984460 8.066273 40 H 7.091729 6.214942 7.405581 2.731231 5.606497 41 H 3.368344 5.172550 3.973111 3.164639 4.516601 42 H 3.389505 7.965421 4.643443 6.927130 6.047136 43 H 2.133473 8.032168 4.069718 6.551281 4.550132 44 H 2.775149 5.156304 2.734462 3.611927 2.594836 45 H 4.087946 4.572782 3.812801 2.518255 3.038788 46 H 4.258838 7.272695 6.122233 2.676373 3.059556 47 H 4.440059 8.506974 6.783190 3.933839 2.523653 48 H 3.086934 7.800471 5.645042 3.769906 2.476779 36 37 38 39 40 36 H 0.000000 37 H 2.313612 0.000000 38 H 4.718768 2.461850 0.000000 39 H 6.299334 4.955670 4.297977 0.000000 40 H 4.754577 4.294938 4.956052 2.478382 0.000000 41 H 8.218194 8.812514 10.093454 7.335902 5.439428 42 H 11.075722 12.220312 13.896827 11.572337 9.489677 43 H 9.680616 11.114268 13.085589 11.515797 9.207453 44 H 6.009899 7.058705 8.999957 8.225880 6.039379 45 H 4.786971 5.462745 7.270656 6.585603 4.511961 46 H 5.816202 6.879744 8.452552 6.364909 4.026511 47 H 5.399135 6.987020 8.883126 7.543902 5.152112 48 H 6.713352 8.115232 9.923428 8.071595 5.684204 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953658 2.529260 0.000000 44 H 4.433247 5.925553 4.483938 0.000000 45 H 4.548291 7.165863 6.054860 1.776256 0.000000 46 H 3.505789 6.442997 6.090404 4.754883 4.373826 47 H 4.904105 6.914459 6.016753 4.936860 4.823140 48 H 3.546364 5.176199 4.590397 4.427807 4.729037 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735374 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5127960740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4753805851 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000022 -0.000024 0.000028 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001077 -0.000002093 -0.000001819 2 9 -0.000000239 -0.000000489 0.000000029 3 9 0.000000375 0.000001085 0.000000671 4 8 -0.000001742 -0.000000668 -0.000001520 5 7 0.000001183 0.000002020 -0.000000047 6 7 -0.000002372 0.000000132 -0.000001263 7 7 -0.000003985 -0.000000973 0.000001761 8 7 -0.000003234 -0.000000489 0.000001060 9 7 0.000000325 -0.000000043 0.000001138 10 6 0.000002383 0.000000853 0.000002595 11 6 -0.000003087 0.000000550 -0.000002593 12 6 -0.000000936 0.000001401 0.000001786 13 6 -0.000000041 -0.000001421 0.000001090 14 6 0.000001876 0.000001977 -0.000000579 15 6 -0.000000307 -0.000000555 -0.000000783 16 6 0.000002493 -0.000000028 0.000001307 17 6 -0.000000653 0.000000096 0.000000603 18 6 0.000000238 -0.000000118 -0.000002559 19 6 0.000000796 -0.000000395 0.000000146 20 6 0.000000250 -0.000000048 -0.000001133 21 6 -0.000000803 -0.000000639 0.000000022 22 6 -0.000001510 0.000000460 0.000000340 23 6 0.000000023 0.000000101 0.000000664 24 6 0.000000250 0.000000164 -0.000001638 25 6 0.000000791 0.000000229 0.000000217 26 6 -0.000000318 -0.000000732 0.000001228 27 6 0.000000487 0.000001169 -0.000001143 28 6 0.000000791 0.000000852 -0.000000641 29 6 0.000000907 0.000000175 -0.000000102 30 6 0.000000777 0.000000022 -0.000000190 31 6 0.000001368 0.000000196 -0.000000142 32 1 0.000000374 0.000000774 0.000001982 33 1 0.000000241 -0.000000394 0.000001130 34 1 -0.000000934 0.000001813 -0.000001425 35 1 0.000000486 -0.000000896 -0.000000100 36 1 -0.000000374 -0.000000710 -0.000000989 37 1 -0.000000720 -0.000000944 -0.000000002 38 1 -0.000000547 -0.000000400 0.000000345 39 1 0.000000119 0.000000194 0.000000191 40 1 0.000000226 -0.000000347 0.000000395 41 1 0.000000743 -0.000000022 0.000000793 42 1 0.000000307 0.000000343 0.000000673 43 1 0.000000429 -0.000000325 0.000000091 44 1 -0.000000153 -0.000000773 0.000001095 45 1 -0.000000194 0.000001154 -0.000000661 46 1 0.000001260 -0.000000748 -0.000000353 47 1 0.000000815 -0.000000627 -0.000000829 48 1 0.000000762 -0.000000881 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003985 RMS 0.000001102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003475 RMS 0.000000783 Search for a local minimum. Step number 82 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= 4.78D-10 DEPred=-9.53D-12 R=-5.02D+01 Trust test=-5.02D+01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 0 Eigenvalues --- 0.00000 0.00016 0.00239 0.00249 0.00339 Eigenvalues --- 0.00471 0.00725 0.00868 0.00944 0.01354 Eigenvalues --- 0.01560 0.01763 0.01840 0.01949 0.01999 Eigenvalues --- 0.02046 0.02057 0.02092 0.02144 0.02153 Eigenvalues --- 0.02178 0.02189 0.02207 0.02209 0.02230 Eigenvalues --- 0.02238 0.02262 0.02289 0.02311 0.02334 Eigenvalues --- 0.02551 0.02904 0.03336 0.03670 0.04405 Eigenvalues --- 0.04507 0.04876 0.05111 0.05191 0.05415 Eigenvalues --- 0.05581 0.05708 0.05905 0.06288 0.06822 Eigenvalues --- 0.07260 0.07856 0.08525 0.09157 0.11287 Eigenvalues --- 0.11357 0.13214 0.14370 0.14799 0.15088 Eigenvalues --- 0.15289 0.15592 0.15694 0.15821 0.15921 Eigenvalues --- 0.15976 0.16001 0.16035 0.16438 0.16625 Eigenvalues --- 0.16829 0.18732 0.19387 0.19705 0.21030 Eigenvalues --- 0.21700 0.21774 0.22118 0.22164 0.22468 Eigenvalues --- 0.23144 0.23313 0.23606 0.23757 0.24596 Eigenvalues --- 0.24799 0.24954 0.25056 0.25347 0.26016 Eigenvalues --- 0.26286 0.27229 0.28077 0.29044 0.30185 Eigenvalues --- 0.30570 0.31974 0.33187 0.33453 0.34041 Eigenvalues --- 0.34237 0.34491 0.34620 0.34695 0.35134 Eigenvalues --- 0.35181 0.35393 0.35411 0.35501 0.35641 Eigenvalues --- 0.35745 0.35953 0.36226 0.36565 0.36838 Eigenvalues --- 0.38067 0.39200 0.39626 0.40810 0.42169 Eigenvalues --- 0.42577 0.43314 0.44268 0.45449 0.45811 Eigenvalues --- 0.46438 0.46736 0.47165 0.47515 0.47806 Eigenvalues --- 0.48904 0.49185 0.50197 0.51104 0.52293 Eigenvalues --- 0.52603 0.54647 0.56121 0.58697 0.60315 Eigenvalues --- 0.61745 0.65701 1.21596 Eigenvalue 1 is 3.34D-07 Eigenvector: D15 D16 D14 D18 D19 1 -0.37506 -0.36849 -0.32110 -0.23829 -0.23172 D73 D75 D17 D7 D74 1 -0.22384 -0.22313 -0.18433 0.17752 -0.17554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.54197126D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98650. Iteration 1 RMS(Cart)= 0.00013656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00001 -0.00001 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24200 R3 2.56032 0.00000 0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 -0.00000 -0.00000 0.00001 0.00001 2.52871 R5 2.64241 -0.00000 -0.00001 0.00000 -0.00000 2.64241 R6 1.84000 -0.00000 -0.00000 0.00001 0.00001 1.84000 R7 2.54706 -0.00000 -0.00000 0.00001 0.00000 2.54706 R8 2.54725 -0.00000 -0.00000 0.00001 0.00001 2.54725 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00001 2.49545 R11 2.56541 0.00000 0.00000 -0.00001 -0.00001 2.56540 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 0.00001 0.00000 2.46129 R14 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R18 2.93210 0.00000 0.00001 0.00000 0.00001 2.93211 R19 2.06357 -0.00000 -0.00000 0.00001 0.00000 2.06358 R20 2.06303 -0.00000 -0.00000 0.00001 0.00001 2.06303 R21 2.95280 -0.00000 -0.00001 -0.00001 -0.00002 2.95278 R22 2.87475 -0.00000 -0.00000 0.00001 0.00001 2.87475 R23 2.89423 0.00000 0.00001 -0.00001 0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00002 -0.00001 2.83681 R25 2.06722 -0.00000 -0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00001 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00001 -0.00001 2.59095 R30 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00000 -0.00001 -0.00001 2.77410 R32 2.70175 0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00001 0.00001 2.64695 R35 2.61627 0.00000 0.00000 0.00000 0.00001 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 0.00000 0.00000 0.00001 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00001 0.00001 2.61817 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00001 0.00001 2.04910 R43 2.63422 0.00000 0.00000 0.00001 0.00001 2.63423 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00001 2.04602 R47 2.62000 -0.00000 -0.00000 0.00000 0.00000 2.62001 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 -0.00000 -0.00000 -0.00001 -0.00001 2.04922 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 -0.00001 -0.00001 1.86336 A3 1.91553 0.00000 0.00000 0.00001 0.00001 1.91555 A4 2.10023 -0.00000 -0.00001 -0.00001 -0.00001 2.10021 A5 2.26390 -0.00000 0.00001 -0.00001 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00001 -0.00001 1.78350 A7 1.78415 0.00000 0.00001 0.00001 0.00001 1.78417 A8 1.96239 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01406 -0.00000 -0.00001 0.00001 0.00000 2.01406 A10 2.12029 0.00000 0.00000 -0.00001 -0.00001 2.12028 A11 2.14882 0.00000 0.00001 0.00000 0.00001 2.14883 A12 1.92746 -0.00000 -0.00001 -0.00001 -0.00002 1.92744 A13 2.14416 0.00000 0.00000 0.00000 0.00001 2.14417 A14 2.21156 0.00000 0.00000 0.00001 0.00001 2.21157 A15 1.95209 0.00000 0.00001 0.00000 0.00001 1.95209 A16 1.91235 -0.00000 0.00001 -0.00000 0.00000 1.91235 A17 1.85491 -0.00000 -0.00001 0.00001 0.00000 1.85491 A18 1.92671 -0.00000 0.00000 -0.00001 -0.00001 1.92670 A19 1.91589 0.00000 0.00000 0.00000 0.00001 1.91590 A20 1.90000 -0.00000 -0.00001 0.00000 -0.00001 1.89999 A21 1.92008 0.00000 0.00001 -0.00001 -0.00000 1.92008 A22 1.92682 -0.00000 -0.00001 -0.00000 -0.00001 1.92681 A23 1.86848 -0.00000 -0.00001 0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00001 0.00000 0.00001 1.92635 A27 1.93709 0.00000 0.00001 0.00001 0.00002 1.93710 A28 1.92198 -0.00000 -0.00000 0.00002 0.00002 1.92200 A29 1.88710 -0.00000 0.00000 -0.00001 -0.00001 1.88709 A30 1.91513 -0.00000 -0.00000 -0.00001 -0.00002 1.91512 A31 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 -0.00000 -0.00001 -0.00001 1.89274 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00001 0.00001 1.93202 A35 1.92706 0.00000 0.00001 -0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00001 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00001 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00001 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00001 1.98236 A40 2.14004 -0.00000 -0.00000 -0.00001 -0.00002 2.14002 A41 2.16073 0.00000 0.00001 0.00002 0.00002 2.16075 A42 1.92787 -0.00000 -0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 -0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00001 -0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98949 A46 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20884 A48 2.11808 0.00000 0.00000 -0.00001 -0.00001 2.11807 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 0.00001 0.00000 2.07455 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09635 A53 2.07785 -0.00000 -0.00000 0.00001 0.00001 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 -0.00000 0.00000 2.09466 A58 2.09832 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 0.00000 0.00000 2.09639 A66 2.09858 0.00000 0.00000 -0.00001 -0.00001 2.09857 A67 2.13779 0.00000 -0.00000 0.00001 0.00001 2.13780 A68 2.04631 -0.00000 -0.00000 0.00001 0.00000 2.04631 A69 2.09382 0.00000 0.00000 -0.00001 -0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 0.00001 0.00000 2.08495 A71 2.10436 0.00000 0.00000 -0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00001 2.13374 A75 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00001 -0.00001 2.09426 A77 2.12333 -0.00000 -0.00000 0.00001 0.00001 2.12333 A78 2.08118 0.00000 0.00000 0.00001 0.00001 2.08119 A79 2.12376 -0.00000 0.00000 -0.00001 -0.00001 2.12375 A80 2.07824 -0.00000 -0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00001 -0.00000 2.14572 A84 3.13964 -0.00000 -0.00001 -0.00002 -0.00002 3.13962 A85 3.14457 -0.00000 -0.00000 -0.00003 -0.00003 3.14454 D1 -0.00056 0.00000 0.00001 -0.00001 0.00000 -0.00056 D2 3.13026 0.00000 0.00000 -0.00004 -0.00004 3.13022 D3 0.00786 -0.00000 -0.00001 0.00000 -0.00001 0.00785 D4 -3.10852 -0.00000 -0.00000 -0.00001 -0.00001 -3.10853 D5 1.17169 -0.00000 0.00000 -0.00001 -0.00001 1.17168 D6 -0.94570 0.00000 0.00000 -0.00001 -0.00000 -0.94571 D7 -3.04306 -0.00000 0.00000 -0.00002 -0.00001 -3.04307 D8 0.00974 0.00000 0.00000 0.00002 0.00002 0.00976 D9 3.06962 0.00000 0.00004 -0.00001 0.00002 3.06964 D10 -0.01214 -0.00000 -0.00001 -0.00002 -0.00002 -0.01217 D11 3.13151 -0.00000 -0.00001 -0.00003 -0.00004 3.13147 D12 -3.06203 -0.00000 -0.00004 0.00002 -0.00002 -3.06205 D13 0.08163 -0.00000 -0.00004 0.00000 -0.00004 0.08159 D14 -1.59778 -0.00000 -0.00008 -0.00001 -0.00009 -1.59786 D15 2.54306 -0.00000 -0.00009 0.00001 -0.00008 2.54299 D16 0.49287 0.00000 -0.00008 0.00000 -0.00007 0.49280 D17 1.44378 -0.00000 -0.00004 -0.00005 -0.00009 1.44370 D18 -0.69856 -0.00000 -0.00005 -0.00003 -0.00008 -0.69864 D19 -2.74876 0.00000 -0.00004 -0.00003 -0.00007 -2.74883 D20 -0.00461 -0.00000 -0.00000 -0.00001 -0.00001 -0.00462 D21 3.12965 -0.00000 -0.00000 -0.00001 -0.00001 3.12964 D22 -0.00233 -0.00000 -0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 D24 0.00853 0.00000 0.00000 0.00001 0.00001 0.00854 D25 -3.13522 -0.00000 0.00000 0.00002 0.00003 -3.13519 D26 -0.00697 -0.00000 -0.00001 0.00001 0.00001 -0.00696 D27 -3.13765 0.00000 0.00000 0.00005 0.00005 -3.13760 D28 0.01338 -0.00000 -0.00001 -0.00001 -0.00002 0.01336 D29 -3.14086 -0.00000 -0.00001 -0.00001 -0.00002 -3.14088 D30 0.88564 0.00000 0.00003 0.00008 0.00011 0.88574 D31 3.00942 -0.00000 0.00003 0.00007 0.00010 3.00952 D32 -1.15993 0.00000 0.00003 0.00008 0.00011 -1.15982 D33 3.01979 0.00000 0.00004 0.00006 0.00011 3.01990 D34 -1.13961 -0.00000 0.00004 0.00006 0.00010 -1.13951 D35 0.97422 0.00000 0.00005 0.00006 0.00011 0.97433 D36 -1.16883 0.00000 0.00004 0.00006 0.00010 -1.16874 D37 0.95496 -0.00000 0.00003 0.00005 0.00009 0.95504 D38 3.06879 0.00000 0.00004 0.00006 0.00010 3.06889 D39 -1.01891 0.00000 0.00001 -0.00004 -0.00003 -1.01894 D40 1.10531 0.00000 0.00001 -0.00003 -0.00003 1.10528 D41 -3.11270 0.00000 0.00000 -0.00004 -0.00004 -3.11274 D42 -3.13866 -0.00000 0.00000 -0.00003 -0.00002 -3.13869 D43 -1.01445 -0.00000 0.00000 -0.00002 -0.00002 -1.01447 D44 1.05074 -0.00000 -0.00000 -0.00003 -0.00003 1.05070 D45 1.04332 -0.00000 -0.00000 -0.00003 -0.00003 1.04329 D46 -3.11565 -0.00000 -0.00000 -0.00002 -0.00003 -3.11567 D47 -1.05047 -0.00000 -0.00001 -0.00003 -0.00004 -1.05050 D48 -0.03799 -0.00000 -0.00001 0.00002 0.00001 -0.03798 D49 3.13867 -0.00000 0.00001 0.00001 0.00001 3.13869 D50 2.03994 0.00000 0.00000 0.00001 0.00001 2.03995 D51 -1.06658 0.00000 0.00001 -0.00000 0.00001 -1.06657 D52 -2.13566 0.00000 0.00000 0.00002 0.00002 -2.13564 D53 1.04101 0.00000 0.00002 0.00000 0.00002 1.04102 D54 0.99647 0.00000 0.00001 -0.00004 -0.00003 0.99644 D55 3.09548 -0.00000 0.00001 -0.00004 -0.00003 3.09545 D56 -1.08991 -0.00000 0.00001 -0.00004 -0.00003 -1.08994 D57 -1.13174 0.00000 0.00001 -0.00007 -0.00006 -1.13180 D58 0.96726 -0.00000 0.00001 -0.00006 -0.00005 0.96721 D59 3.06506 -0.00000 0.00001 -0.00006 -0.00005 3.06500 D60 3.07717 0.00000 0.00002 -0.00005 -0.00003 3.07714 D61 -1.10701 0.00000 0.00001 -0.00004 -0.00003 -1.10704 D62 0.99078 0.00000 0.00001 -0.00004 -0.00003 0.99075 D63 2.36187 -0.00000 -0.00003 0.00010 0.00007 2.36195 D64 -0.79160 -0.00000 -0.00004 0.00006 0.00002 -0.79157 D65 -1.78410 0.00000 -0.00002 0.00012 0.00010 -1.78400 D66 1.34562 0.00000 -0.00003 0.00008 0.00005 1.34567 D67 0.30017 0.00000 -0.00003 0.00011 0.00008 0.30025 D68 -2.85330 -0.00000 -0.00004 0.00007 0.00003 -2.85326 D69 -0.01352 0.00000 0.00001 0.00001 0.00002 -0.01350 D70 -3.14141 0.00000 0.00002 0.00000 0.00002 -3.14139 D71 3.10044 0.00000 -0.00000 0.00002 0.00002 3.10046 D72 -0.02744 0.00000 0.00000 0.00001 0.00002 -0.02743 D73 2.87461 -0.00000 -0.00001 -0.00001 -0.00003 2.87459 D74 -0.26739 -0.00000 -0.00002 -0.00004 -0.00006 -0.26745 D75 -0.28136 -0.00000 -0.00002 -0.00001 -0.00003 -0.28139 D76 2.85982 -0.00000 -0.00003 -0.00003 -0.00006 2.85976 D77 3.12869 0.00000 0.00000 -0.00004 -0.00004 3.12865 D78 -0.03515 0.00000 0.00000 -0.00004 -0.00004 -0.03519 D79 -0.01250 0.00000 0.00001 -0.00001 -0.00001 -0.01250 D80 3.10685 0.00000 0.00001 -0.00002 -0.00001 3.10684 D81 -3.13190 0.00000 0.00001 0.00003 0.00004 -3.13187 D82 0.00364 -0.00000 -0.00000 0.00004 0.00003 0.00368 D83 0.00929 -0.00000 -0.00000 0.00001 0.00001 0.00930 D84 -3.13835 -0.00000 -0.00001 0.00001 0.00000 -3.13834 D85 0.00649 -0.00000 -0.00001 0.00001 -0.00000 0.00648 D86 3.13770 -0.00000 -0.00000 0.00001 0.00001 3.13771 D87 -3.11309 -0.00000 -0.00001 0.00001 -0.00000 -3.11309 D88 0.01812 -0.00000 -0.00001 0.00001 0.00001 0.01813 D89 3.14127 0.00000 0.00001 0.00002 0.00003 3.14129 D90 0.00287 0.00000 -0.00000 0.00001 0.00001 0.00288 D91 0.00996 0.00000 0.00000 0.00002 0.00002 0.00998 D92 -3.12843 -0.00000 -0.00000 0.00001 0.00000 -3.12843 D93 3.13877 0.00000 0.00000 -0.00003 -0.00002 3.13874 D94 -0.00094 0.00000 0.00000 -0.00002 -0.00001 -0.00095 D95 -0.00603 0.00000 0.00001 -0.00002 -0.00001 -0.00604 D96 3.13745 0.00000 0.00001 -0.00001 0.00000 3.13745 D97 -0.00013 -0.00000 -0.00001 0.00001 0.00000 -0.00013 D98 -3.13562 0.00000 0.00000 0.00000 0.00001 -3.13561 D99 3.13956 -0.00000 -0.00001 -0.00000 -0.00001 3.13955 D100 0.00408 0.00000 0.00000 -0.00001 -0.00001 0.00407 D101 -3.10975 0.00000 0.00002 -0.00004 -0.00002 -3.10977 D102 0.01952 0.00000 0.00002 -0.00003 -0.00001 0.01951 D103 -0.00144 -0.00000 0.00000 -0.00002 -0.00002 -0.00146 D104 3.12784 0.00000 0.00000 -0.00001 -0.00001 3.12783 D105 -0.02517 -0.00000 -0.00002 0.00001 -0.00001 -0.02518 D106 3.10744 -0.00000 -0.00002 0.00006 0.00004 3.10748 D107 -3.13269 0.00000 -0.00000 -0.00001 -0.00001 -3.13269 D108 -0.00008 0.00000 -0.00000 0.00004 0.00004 -0.00003 D109 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 -0.00000 -0.00001 -0.00001 0.00204 D111 0.01285 -0.00000 -0.00000 -0.00001 -0.00001 0.01284 D112 -3.12708 -0.00000 -0.00000 -0.00002 -0.00002 -3.12710 D113 -3.14100 0.00000 0.00000 0.00002 0.00002 -3.14098 D114 -0.00160 0.00000 0.00000 0.00001 0.00001 -0.00158 D115 -0.00107 0.00000 -0.00000 0.00003 0.00003 -0.00104 D116 3.13833 0.00000 0.00000 0.00002 0.00002 3.13835 D117 -0.00046 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D118 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D121 3.13380 0.00000 0.00000 0.00002 0.00002 3.13382 D122 0.00103 -0.00000 0.00000 -0.00003 -0.00003 0.00100 D123 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14062 -0.00000 -0.00000 -0.00004 -0.00004 -3.14066 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000831 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-4.740371D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932543 6.655170 2 9 0 -2.048413 10.786396 2.831804 3 9 0 2.369576 9.509983 -0.033306 4 8 0 1.063286 8.401899 4.432507 5 7 0 1.116187 11.122921 5.114988 6 7 0 2.082157 10.826918 6.007163 7 7 0 2.796556 12.409360 4.554580 8 7 0 -0.503967 7.371686 6.474231 9 7 0 3.790233 4.335261 11.992636 10 6 0 3.063956 11.625564 5.630269 11 6 0 1.562547 12.059213 4.254124 12 6 0 -0.124491 10.393552 5.118235 13 6 0 -0.076227 9.167920 4.167988 14 6 0 -1.366517 8.305793 4.350821 15 6 0 -1.345573 7.084327 3.427102 16 6 0 -1.491272 7.859282 5.778615 17 6 0 -2.204467 7.261889 8.025234 18 6 0 -0.879863 7.033786 7.754614 19 6 0 3.001781 4.797870 11.275812 20 6 0 0.115777 6.469286 8.673870 21 6 0 -0.119626 6.404847 10.053581 22 6 0 0.820797 5.856274 10.908825 23 6 0 2.028287 5.364672 10.395400 24 6 0 2.278135 5.434469 9.019466 25 6 0 1.329038 5.981879 8.171471 26 6 0 0.036624 9.654043 2.730922 27 6 0 1.163776 9.344263 1.971495 28 6 0 1.277956 9.821906 0.674986 29 6 0 0.301295 10.612471 0.089000 30 6 0 -0.827800 10.929795 0.836441 31 6 0 -0.939377 10.449689 2.130161 32 1 0 4.008020 11.647350 6.157083 33 1 0 0.960125 12.445494 3.443273 34 1 0 0.944333 8.018682 5.319672 35 1 0 -2.230639 8.930621 4.106806 36 1 0 -2.751847 7.052351 8.932842 37 1 0 -1.038975 6.805982 10.468492 38 1 0 0.634179 5.812520 11.976584 39 1 0 3.215095 5.056966 8.623871 40 1 0 1.517068 6.032368 7.104754 41 1 0 1.949486 8.739797 2.406847 42 1 0 0.429764 10.968600 -0.926783 43 1 0 -1.624423 11.544325 0.431882 44 1 0 -0.941858 11.060931 4.837210 45 1 0 -0.279793 10.058468 6.145577 46 1 0 -0.449795 6.490592 3.621265 47 1 0 -2.227590 6.459991 3.592111 48 1 0 -1.333295 7.398214 2.380274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862963 0.000000 3 F 8.714623 5.418183 0.000000 4 O 4.646106 4.234471 4.783067 0.000000 5 N 5.422920 3.916743 5.538726 2.805805 0.000000 6 N 5.875365 5.210198 6.189038 3.065674 1.347847 7 N 7.611427 5.392189 5.444024 4.367937 2.189206 8 N 2.554527 5.226167 7.428162 2.772410 4.306298 9 N 9.348526 12.634388 13.168876 9.007183 10.026210 10 C 7.164789 5.888287 6.085550 3.978609 2.076527 11 C 6.596692 4.084371 5.052913 3.695541 1.347949 12 C 4.077684 3.013896 5.791325 2.418206 1.439192 13 C 4.024909 2.879995 4.873380 1.398301 2.478042 14 C 2.843185 2.987605 5.884643 2.433074 3.831968 15 C 3.720575 3.814928 5.626772 2.923942 5.021899 16 C 1.737430 4.190716 7.170034 2.938061 4.229727 17 C 1.715595 6.278393 9.534981 4.988539 5.865480 18 C 2.543124 6.299337 8.794436 4.084600 5.260501 19 C 8.189811 11.518167 12.267838 7.973558 9.028704 20 C 3.982406 7.579636 9.494228 4.756252 5.943297 21 C 4.703161 8.664424 10.843583 6.081445 6.940977 22 C 6.076471 9.888212 11.639525 6.962881 7.835392 23 C 6.764787 10.159850 11.227555 6.761071 7.865883 24 C 6.291197 9.254690 9.928286 5.596579 6.996682 25 C 4.975418 7.937418 8.991586 4.461724 5.984790 26 C 5.246069 2.374822 3.619997 2.348891 3.001138 27 C 6.417179 3.624643 2.345345 2.637182 3.612124 28 C 7.585791 4.080053 1.338136 4.022619 4.629517 29 C 7.818345 3.615848 2.346960 4.932880 5.117145 30 C 6.893073 2.343488 3.604932 4.785201 4.703441 31 C 5.569119 1.354856 4.063595 3.674900 3.686160 32 H 7.938160 6.962693 6.750833 4.709413 3.118282 33 H 6.803178 3.489670 4.763442 4.164119 2.137331 34 H 4.155322 4.775590 5.736695 0.973688 3.115724 35 H 2.840127 2.258924 6.215960 3.351950 4.125998 36 H 2.453375 7.187529 10.614176 6.052234 6.790231 37 H 4.428933 8.670736 11.367392 6.587835 7.206989 38 H 6.778173 10.750012 12.685437 7.987623 8.689891 39 H 7.116376 9.699429 9.771948 5.778096 7.315291 40 H 4.911489 7.319258 7.985768 3.600209 5.480293 41 H 6.564629 4.511358 2.593069 2.236700 3.702391 42 H 8.854130 4.505723 2.586259 5.975892 6.082597 43 H 7.323794 2.552224 4.506326 5.753574 5.442426 44 H 4.157521 2.306835 6.090399 3.354823 2.077632 45 H 3.481699 3.826093 6.745264 2.735451 2.035666 46 H 4.211217 4.651103 5.515566 2.569167 5.112924 47 H 3.483013 4.396356 6.601517 3.912433 5.936575 48 H 4.615576 3.492141 4.898591 3.310988 5.229921 6 7 8 9 10 6 N 0.000000 7 N 2.263733 0.000000 8 N 4.341062 6.321129 0.000000 9 N 8.993610 11.022846 7.623177 0.000000 10 C 1.320535 1.357551 5.615854 9.703386 0.000000 11 C 2.204924 1.317443 5.583212 11.158252 2.082320 12 C 2.418118 3.593565 3.333826 9.964203 3.456331 13 C 3.285341 4.348480 2.954348 9.976433 4.247238 14 C 4.581800 5.849099 2.474958 10.037655 5.682161 15 C 5.693246 6.839914 3.174252 10.358679 6.702293 16 C 4.650645 6.370789 1.302460 8.884090 5.912443 17 C 5.929350 7.971960 2.304206 7.761563 7.248020 18 C 5.120059 7.256244 1.376537 6.859494 6.414902 19 C 8.059392 10.156370 6.478425 1.161679 8.859652 20 C 5.474206 7.709708 2.456995 5.391650 6.674014 21 C 6.385613 8.648543 3.727498 4.830126 7.546970 22 C 7.093985 9.339325 4.870021 3.507944 8.135086 23 C 7.006830 9.183303 5.080943 2.591390 7.935859 24 C 6.179877 8.297775 4.239236 3.512042 7.101677 25 C 5.359648 7.519842 2.858688 4.834266 6.427972 26 C 4.036533 4.305198 4.417437 11.320705 4.632261 27 C 4.396398 4.328178 5.191055 11.507026 4.711862 28 C 5.485335 4.904317 6.542940 12.825912 5.567567 29 C 6.184021 5.421859 7.205713 13.902251 6.274099 30 C 5.934206 5.399040 6.674555 13.757717 6.213747 31 C 4.929819 4.865729 5.341781 12.530915 5.446109 32 H 2.098697 2.148562 6.224139 9.357764 1.081325 33 H 3.232998 2.146810 6.088825 12.119282 3.143460 34 H 3.107005 4.826402 1.961933 8.136042 4.195101 35 H 5.080109 6.129830 3.319092 10.934100 6.133220 36 H 6.795186 8.868568 3.346596 7.716458 8.102149 37 H 6.768519 9.004637 4.069444 5.634600 7.966857 38 H 7.929365 10.162693 5.831147 3.484713 8.942652 39 H 6.436074 8.413798 4.879580 3.492881 7.220178 40 H 4.950934 6.986166 2.505178 5.651445 5.987555 41 H 4.163647 4.335434 4.943154 10.708671 4.467678 42 H 7.129522 6.141892 8.281585 14.906553 7.096865 43 H 6.733288 6.106553 7.428076 14.660836 7.000766 44 H 3.250880 3.984204 4.059817 10.900800 4.122414 45 H 2.487666 4.185915 2.716075 9.138288 3.728537 46 H 5.559408 6.814814 2.986415 9.628246 6.538385 47 H 6.593667 7.846234 3.479753 10.549762 7.670573 48 H 6.047781 6.847983 4.177196 11.315022 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324542 1.551604 0.000000 14 C 4.762029 2.547605 1.562542 0.000000 15 C 5.821565 3.911771 2.549806 1.531560 0.000000 16 C 5.411959 2.954102 2.511773 1.501177 2.480202 17 C 7.171191 4.752290 4.800074 3.910653 4.681031 18 C 6.593460 4.336947 4.250205 3.666148 4.352793 19 C 10.203068 8.888250 8.893404 8.907472 9.259030 20 C 7.271491 5.300956 5.255707 4.925313 5.481095 21 C 8.272560 6.345662 6.502050 6.139202 6.773099 22 C 9.127524 7.416967 7.563765 7.334297 7.885269 23 C 9.096651 7.600826 7.594362 7.530726 7.930784 24 C 8.191934 6.751645 6.558850 6.582115 6.864971 25 C 7.234233 5.558584 5.305988 5.221491 5.556796 26 C 3.230081 2.504415 1.521253 2.531927 2.999763 27 C 3.569366 3.558457 2.528495 3.625189 3.677354 28 C 4.230457 4.694263 3.802969 4.775311 4.685231 29 C 4.586075 5.051973 4.343662 5.124986 5.128635 30 C 4.320869 4.372181 3.842951 4.418876 4.665537 31 C 3.655326 3.097705 2.557479 3.116098 3.629423 32 H 3.125895 4.441718 5.175437 6.581354 7.545524 33 H 1.081483 2.862229 3.513080 4.834669 5.835976 34 H 4.224154 2.612082 1.920590 2.522129 3.114244 35 H 4.919151 2.756631 2.168304 1.093919 2.157346 36 H 8.097719 5.711204 5.859898 4.948250 5.682588 37 H 8.542992 6.506319 6.797204 6.307347 7.053556 38 H 9.975943 8.282415 8.528632 8.268704 8.867388 39 H 8.417663 7.205655 6.898379 7.057266 7.205296 40 H 6.667160 5.065659 4.582016 4.589954 4.777704 41 H 3.818466 3.793141 2.718165 3.868239 3.826084 42 H 5.414281 6.097551 5.427262 6.178209 6.098829 43 H 5.003141 5.053314 4.690703 5.090450 5.379655 44 H 2.758369 1.091997 2.186473 2.829787 4.238487 45 H 3.312822 1.091710 2.178388 2.733860 4.167915 46 H 5.954794 4.192833 2.757996 2.160460 1.092080 47 H 6.793724 4.714338 3.506119 2.173493 1.093150 48 H 5.798459 4.234346 2.812116 2.169760 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431630 0.000000 18 C 2.227069 1.371074 0.000000 19 C 7.731684 6.613824 5.697834 0.000000 20 C 3.591267 2.536234 1.467988 4.229983 0.000000 21 C 4.719335 3.032371 2.501754 3.717447 1.401131 22 C 5.973002 4.409430 3.771979 2.451854 2.422367 23 C 6.318629 5.208966 4.268141 1.429713 2.800274 24 C 5.530936 4.941830 3.759071 2.453573 2.421998 25 C 4.147837 3.761046 2.481838 3.719796 1.400704 26 C 3.852800 6.226928 5.739615 10.265950 6.742965 27 C 4.873255 7.233886 6.554329 10.517523 7.367878 28 C 6.129237 8.526846 7.908915 11.857067 8.750593 29 C 6.570013 8.971570 8.541883 12.893680 9.534170 30 C 5.856051 8.187032 7.939944 12.698294 9.067071 31 C 4.508438 6.820147 6.580760 11.450708 7.731564 32 H 6.688416 7.830534 6.908580 8.609836 6.949540 33 H 5.700571 7.607810 7.159595 11.135672 7.986684 34 H 2.483588 4.219922 3.197913 7.076887 3.786525 35 H 2.118815 4.259041 4.327711 9.790429 5.694024 36 H 3.491323 1.080409 2.211988 6.608814 2.937737 37 H 4.827935 2.745129 2.728066 4.583883 2.160436 38 H 6.864518 5.076589 4.648532 2.669482 3.407052 39 H 6.172385 5.881471 4.629482 2.673094 3.406306 40 H 3.761166 4.026019 2.677766 4.596312 2.148636 41 H 4.897239 7.141836 6.286040 9.762411 6.913269 42 H 7.636793 10.040792 9.621047 13.913897 10.607307 43 H 6.494985 8.736973 8.632597 13.583344 9.834362 44 H 3.382108 5.117656 4.973227 9.809884 6.076327 45 H 2.537472 3.880508 3.478187 8.047480 4.408057 46 H 2.759012 4.802991 4.191013 8.565674 5.084206 47 H 2.698329 4.505125 4.412713 9.441834 5.596046 48 H 3.433112 5.713414 5.405732 10.231582 6.524727 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410879 1.401181 0.000000 24 C 2.785729 2.423103 1.400175 0.000000 25 C 2.412440 2.786968 2.411587 1.385474 0.000000 26 C 8.012679 9.050750 9.006090 7.897782 6.689895 27 C 8.695252 9.599978 9.356640 8.136472 7.054973 28 C 10.079066 10.984840 10.719906 9.480523 8.422928 29 C 10.824701 11.830465 11.693750 10.510605 9.371498 30 C 10.292343 11.397869 11.423727 10.334764 9.106948 31 C 8.933830 10.062932 10.147837 9.108640 7.848851 32 H 7.726836 8.140884 7.832925 7.055893 6.582725 33 H 9.019503 9.958499 9.980535 9.054587 8.016874 34 H 5.113351 5.994155 5.829386 4.705917 3.525524 35 H 6.797061 8.064139 8.390522 7.529034 6.155313 36 H 2.933240 4.254279 5.276080 5.284483 4.287099 37 H 1.085478 2.134149 3.389810 3.870909 3.400431 38 H 2.148725 1.084828 2.155052 3.404418 3.871743 39 H 3.870559 3.404787 2.154417 1.084850 2.148800 40 H 3.393094 3.871273 3.396397 2.145420 1.084338 41 H 8.258678 9.048330 8.672639 7.399996 6.420433 42 H 11.903700 12.898465 12.733857 11.531303 10.414140 43 H 11.011618 12.169608 12.280150 11.238634 9.978225 44 H 7.040291 8.189012 8.494858 7.714706 6.486219 45 H 5.352298 6.446570 6.739433 6.015280 4.828163 46 H 6.441355 7.424641 7.300513 6.139835 4.911966 47 H 6.796848 7.949305 8.099195 7.128074 5.817967 48 H 7.831948 8.930502 8.926241 7.808815 6.529318 26 27 28 29 30 26 C 0.000000 27 C 1.393975 0.000000 28 C 2.407479 1.386404 0.000000 29 C 2.822833 2.428170 1.386447 0.000000 30 C 2.442096 2.787227 2.384888 1.390762 0.000000 31 C 1.395186 2.381259 2.725474 2.394182 1.384436 32 H 5.611046 5.559953 6.390531 7.185570 7.225598 33 H 3.025309 3.438784 3.827224 3.878811 3.505651 34 H 3.193739 3.607716 4.993600 5.873770 5.631554 35 H 2.748977 4.031464 4.988187 5.038063 4.081659 36 H 7.280672 8.309351 9.596975 10.010478 9.180863 37 H 8.314948 9.137502 10.506033 11.136406 10.479830 38 H 10.029788 10.623347 12.008987 12.824391 12.346120 39 H 8.121739 8.175752 9.467942 10.592350 10.558370 40 H 5.868446 6.119136 7.467242 8.466183 8.293067 41 H 2.144741 1.082706 2.149711 3.405269 3.869830 42 H 3.906588 3.402537 2.144761 1.084042 2.166087 43 H 3.408493 3.871012 3.383730 2.166637 1.084400 44 H 2.715365 3.948793 4.877178 4.928696 4.004543 45 H 3.453049 4.474030 5.692970 6.109559 5.407999 46 H 3.322159 3.669985 4.771094 5.480048 5.254014 47 H 4.008775 4.737803 5.665769 5.992507 5.434360 48 H 2.662405 3.192111 3.949801 4.272385 3.887288 31 32 33 34 35 31 C 0.000000 32 H 6.490549 0.000000 33 H 3.052147 4.158301 0.000000 34 H 4.430704 4.822309 4.808096 0.000000 35 H 2.807499 7.106695 4.793285 3.518966 0.000000 36 H 7.816868 8.632187 8.544009 5.258378 5.204823 37 H 9.100235 8.215792 9.227903 5.649292 6.812137 38 H 10.996884 8.904754 10.812955 7.019817 8.936619 39 H 9.407941 7.081449 9.301281 4.984561 8.066294 40 H 7.091786 6.215380 7.405729 2.731298 5.606503 41 H 3.368355 5.172591 3.973060 3.164632 4.516605 42 H 3.389502 7.965285 4.643262 6.927121 6.047158 43 H 2.133464 8.031995 4.069455 6.551272 4.550166 44 H 2.775200 5.156282 2.734522 3.611892 2.594738 45 H 4.087991 4.572747 3.812838 2.518200 3.038820 46 H 4.258818 7.272870 6.122125 2.676423 3.059559 47 H 4.440099 8.507091 6.783061 3.933838 2.523674 48 H 3.086945 7.800582 5.644889 3.769964 2.476773 36 37 38 39 40 36 H 0.000000 37 H 2.313622 0.000000 38 H 4.718763 2.461860 0.000000 39 H 6.299319 4.955683 4.297985 0.000000 40 H 4.754566 4.294946 4.956062 2.478391 0.000000 41 H 8.218188 8.812529 10.093506 7.335966 5.439439 42 H 11.075733 12.220347 13.896901 11.572401 9.489690 43 H 9.680663 11.114323 13.085680 11.515878 9.207489 44 H 6.009906 7.058708 9.000021 8.225974 6.039414 45 H 4.787132 5.462840 7.270768 6.585682 4.512008 46 H 5.816173 6.879762 8.452582 6.364964 4.026564 47 H 5.398995 6.986926 8.883037 7.543866 5.152086 48 H 6.713275 8.115210 9.923435 8.071666 5.684261 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953654 2.529253 0.000000 44 H 4.433306 5.925664 4.484024 0.000000 45 H 4.548262 7.165898 6.054924 1.776256 0.000000 46 H 3.505750 6.442897 6.090331 4.754855 4.373877 47 H 4.904114 6.914441 6.016752 4.936803 4.823188 48 H 3.546436 5.176163 4.590340 4.427782 4.729094 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773249 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340549 0.0735350 0.0657701 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5026920707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4652766293 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000017 -0.000019 0.000009 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000030 0.000017 -0.000033 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002438 -0.000000755 0.000000107 2 9 -0.000003531 0.000000885 0.000003160 3 9 -0.000002672 0.000001723 0.000002381 4 8 -0.000000737 -0.000001910 0.000004036 5 7 -0.000002040 -0.000002505 -0.000001716 6 7 -0.000002377 0.000007479 -0.000005147 7 7 0.000001205 0.000002705 -0.000001503 8 7 -0.000002213 -0.000000310 -0.000004278 9 7 0.000002396 -0.000002422 0.000002177 10 6 0.000001855 -0.000002444 0.000005048 11 6 -0.000002400 -0.000003792 0.000006075 12 6 -0.000005641 -0.000000659 -0.000000257 13 6 0.000003417 0.000002304 0.000002142 14 6 0.000000129 0.000000797 -0.000002062 15 6 0.000002650 -0.000001419 -0.000004483 16 6 0.000004214 -0.000002469 0.000007741 17 6 -0.000004014 -0.000000758 0.000002907 18 6 0.000002960 0.000003676 -0.000005651 19 6 -0.000004648 0.000005728 -0.000002803 20 6 0.000002435 -0.000003299 0.000000701 21 6 0.000002432 -0.000001167 -0.000000118 22 6 -0.000000532 -0.000000115 -0.000000701 23 6 0.000000141 -0.000001839 0.000001691 24 6 -0.000002215 0.000000849 -0.000001432 25 6 0.000001035 0.000000700 0.000001662 26 6 0.000005708 -0.000003341 -0.000000060 27 6 -0.000003044 0.000002605 -0.000000381 28 6 0.000000478 -0.000000075 0.000000296 29 6 0.000005557 -0.000000872 -0.000000110 30 6 0.000001951 0.000001769 -0.000005084 31 6 0.000003222 -0.000007648 0.000002059 32 1 0.000001156 0.000001514 0.000000967 33 1 -0.000000121 0.000000440 0.000002192 34 1 0.000001036 0.000001892 -0.000005194 35 1 -0.000002598 0.000000447 -0.000002359 36 1 -0.000000868 -0.000001026 -0.000001183 37 1 0.000000140 -0.000001645 -0.000000005 38 1 -0.000000169 -0.000000356 -0.000000932 39 1 -0.000000952 0.000000830 0.000000387 40 1 -0.000000345 -0.000000478 0.000002173 41 1 -0.000000944 0.000001181 0.000000340 42 1 -0.000000240 0.000001046 0.000000487 43 1 -0.000002181 0.000001981 -0.000000779 44 1 0.000000814 -0.000000533 0.000000956 45 1 0.000000624 0.000000935 -0.000003691 46 1 0.000000059 0.000000848 0.000000032 47 1 0.000000308 0.000000198 -0.000000009 48 1 0.000000999 -0.000000692 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007741 RMS 0.000002588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006007 RMS 0.000001604 Search for a local minimum. Step number 83 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 1.11D-09 DEPred=-4.74D-10 R=-2.33D+00 Trust test=-2.33D+00 RLast= 4.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 0 Eigenvalues --- 0.00000 0.00056 0.00181 0.00308 0.00327 Eigenvalues --- 0.00406 0.00744 0.00904 0.01331 0.01395 Eigenvalues --- 0.01543 0.01693 0.01766 0.01855 0.01984 Eigenvalues --- 0.02056 0.02090 0.02110 0.02135 0.02157 Eigenvalues --- 0.02182 0.02193 0.02208 0.02218 0.02232 Eigenvalues --- 0.02236 0.02271 0.02305 0.02314 0.02371 Eigenvalues --- 0.02540 0.02901 0.03149 0.03557 0.04327 Eigenvalues --- 0.04709 0.04799 0.05068 0.05190 0.05471 Eigenvalues --- 0.05574 0.05644 0.05941 0.06222 0.06940 Eigenvalues --- 0.07027 0.07707 0.08464 0.09393 0.11226 Eigenvalues --- 0.11969 0.13903 0.14327 0.14725 0.14993 Eigenvalues --- 0.15330 0.15680 0.15757 0.15851 0.15937 Eigenvalues --- 0.15976 0.16002 0.16013 0.16530 0.16728 Eigenvalues --- 0.18020 0.18286 0.19286 0.19754 0.20166 Eigenvalues --- 0.21601 0.21798 0.22011 0.22403 0.22628 Eigenvalues --- 0.23054 0.23327 0.23521 0.23991 0.24528 Eigenvalues --- 0.24674 0.24912 0.25034 0.25464 0.26364 Eigenvalues --- 0.26847 0.27191 0.28476 0.29076 0.30111 Eigenvalues --- 0.30864 0.32231 0.33230 0.34014 0.34219 Eigenvalues --- 0.34415 0.34504 0.34599 0.34734 0.35100 Eigenvalues --- 0.35238 0.35362 0.35470 0.35514 0.35540 Eigenvalues --- 0.35705 0.35972 0.36311 0.36577 0.37031 Eigenvalues --- 0.37451 0.38821 0.39649 0.41153 0.41696 Eigenvalues --- 0.42655 0.43411 0.43809 0.45682 0.45909 Eigenvalues --- 0.46291 0.46876 0.47475 0.47589 0.48431 Eigenvalues --- 0.48952 0.49315 0.49742 0.51493 0.52232 Eigenvalues --- 0.52493 0.54062 0.55906 0.58375 0.59477 Eigenvalues --- 0.62508 0.65579 1.21860 Eigenvalue 1 is 1.98D-06 Eigenvector: D18 D19 D17 D13 D5 1 -0.24880 -0.23655 -0.23610 0.23573 -0.19745 D73 D12 D9 D6 D52 1 0.19551 0.19192 -0.16819 -0.16206 -0.16158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.27528174D-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=T Rises=F RFO-DIIS coefs: -0.02929 -0.02606 1.05535 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00001 -0.00000 0.00001 3.28327 R2 3.24200 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56031 0.00000 0.00001 -0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00001 0.00000 -0.00001 2.52870 R5 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.84000 -0.00001 -0.00001 0.00000 -0.00001 1.83999 R7 2.54706 -0.00000 -0.00001 0.00000 -0.00001 2.54706 R8 2.54725 -0.00000 -0.00001 0.00000 -0.00001 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56540 0.00000 0.00001 -0.00000 0.00001 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06358 -0.00000 -0.00001 0.00000 -0.00001 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00001 2.06302 R21 2.95278 0.00000 0.00001 0.00000 0.00001 2.95279 R22 2.87475 -0.00000 -0.00001 0.00000 -0.00001 2.87475 R23 2.89423 0.00000 0.00001 -0.00000 0.00001 2.89423 R24 2.83681 0.00001 0.00002 -0.00000 0.00002 2.83683 R25 2.06721 0.00000 0.00001 -0.00000 0.00001 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59095 0.00000 0.00001 0.00000 0.00001 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00001 -0.00000 0.00001 2.77411 R32 2.70177 -0.00000 -0.00001 0.00000 -0.00001 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 0.00000 -0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61817 -0.00000 -0.00001 0.00000 -0.00001 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00001 -0.00000 -0.00001 2.04910 R43 2.63423 -0.00001 -0.00001 0.00000 -0.00001 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62001 -0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61621 0.00001 0.00001 -0.00000 0.00001 2.61622 R51 2.04922 0.00000 0.00001 -0.00000 0.00001 2.04923 A1 1.56256 -0.00000 -0.00000 0.00000 -0.00000 1.56256 A2 1.86336 0.00000 0.00001 0.00000 0.00001 1.86337 A3 1.91555 -0.00000 -0.00001 0.00000 -0.00001 1.91554 A4 2.10021 0.00000 0.00001 -0.00000 0.00001 2.10022 A5 2.26390 0.00000 0.00001 0.00000 0.00001 2.26390 A6 1.78350 0.00001 0.00001 -0.00000 0.00001 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00000 -0.00001 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01406 -0.00000 -0.00001 0.00000 -0.00001 2.01405 A10 2.12028 0.00000 0.00001 -0.00000 0.00001 2.12029 A11 2.14883 0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92744 0.00000 0.00001 -0.00000 0.00001 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00001 -0.00000 -0.00001 2.21156 A15 1.95209 0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 0.00000 1.91235 A17 1.85491 -0.00000 -0.00001 0.00000 -0.00001 1.85490 A18 1.92670 0.00000 0.00001 -0.00000 0.00001 1.92671 A19 1.91590 -0.00000 -0.00000 0.00000 -0.00000 1.91590 A20 1.89999 0.00000 -0.00000 0.00000 0.00000 1.89999 A21 1.92008 0.00000 0.00001 -0.00000 0.00001 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00001 -0.00000 -0.00001 1.86848 A24 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92635 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 -0.00001 -0.00000 -0.00001 1.93709 A28 1.92200 -0.00000 -0.00002 0.00000 -0.00002 1.92198 A29 1.88709 0.00000 0.00001 -0.00000 0.00001 1.88710 A30 1.91512 0.00000 0.00001 -0.00000 0.00001 1.91513 A31 1.90901 -0.00000 -0.00000 0.00000 -0.00000 1.90900 A32 1.89274 0.00000 0.00001 -0.00000 0.00001 1.89275 A33 1.91514 -0.00000 -0.00000 0.00000 -0.00000 1.91514 A34 1.93202 -0.00000 -0.00001 0.00000 -0.00001 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14002 0.00000 0.00001 0.00000 0.00001 2.14003 A41 2.16075 -0.00000 -0.00002 -0.00000 -0.00002 2.16074 A42 1.92787 -0.00000 -0.00000 0.00000 -0.00000 1.92787 A43 2.11160 0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00001 0.00000 0.00001 2.24339 A45 1.98949 0.00000 0.00000 -0.00000 0.00000 1.98950 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20883 A48 2.11807 0.00000 0.00001 -0.00000 0.00001 2.11808 A49 2.09056 -0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07455 -0.00000 -0.00001 -0.00000 -0.00001 2.07454 A51 2.10877 0.00000 0.00001 -0.00000 0.00000 2.10877 A52 2.09635 0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00001 0.00000 -0.00001 2.07784 A54 2.09212 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000523 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-1.571059D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932649 6.655192 2 9 0 -2.048449 10.786337 2.831782 3 9 0 2.369575 9.510032 -0.033311 4 8 0 1.063259 8.401871 4.432474 5 7 0 1.116166 11.122837 5.115048 6 7 0 2.082066 10.826799 6.007284 7 7 0 2.796609 12.409257 4.554797 8 7 0 -0.504008 7.371639 6.474178 9 7 0 3.790334 4.335394 11.992560 10 6 0 3.063917 11.625421 5.630484 11 6 0 1.562607 12.059147 4.254255 12 6 0 -0.124542 10.393514 5.118203 13 6 0 -0.076256 9.167885 4.167955 14 6 0 -1.366548 8.305746 4.350772 15 6 0 -1.345555 7.084264 3.427070 16 6 0 -1.491309 7.859265 5.778584 17 6 0 -2.204456 7.262016 8.025259 18 6 0 -0.879870 7.033828 7.754593 19 6 0 3.001857 4.797995 11.275758 20 6 0 0.115777 6.469315 8.673841 21 6 0 -0.119579 6.404928 10.053561 22 6 0 0.820865 5.856382 10.908798 23 6 0 2.028331 5.364747 10.395355 24 6 0 2.278125 5.434476 9.019408 25 6 0 1.329010 5.981865 8.171426 26 6 0 0.036604 9.654010 2.730894 27 6 0 1.163757 9.344257 1.971467 28 6 0 1.277950 9.821937 0.674974 29 6 0 0.301308 10.612528 0.089001 30 6 0 -0.827806 10.929817 0.836433 31 6 0 -0.939402 10.449650 2.130136 32 1 0 4.007950 11.647171 6.157359 33 1 0 0.960243 12.445481 3.443388 34 1 0 0.944306 8.018635 5.319626 35 1 0 -2.230679 8.930552 4.106720 36 1 0 -2.751817 7.052546 8.932894 37 1 0 -1.038911 6.806078 10.468493 38 1 0 0.634283 5.812678 11.976564 39 1 0 3.215063 5.056942 8.623793 40 1 0 1.517003 6.032297 7.104703 41 1 0 1.949464 8.739786 2.406812 42 1 0 0.429791 10.968706 -0.926763 43 1 0 -1.624427 11.544370 0.431893 44 1 0 -0.941864 11.060927 4.837141 45 1 0 -0.279912 10.058429 6.145529 46 1 0 -0.449798 6.490523 3.621303 47 1 0 -2.227594 6.459948 3.592040 48 1 0 -1.333208 7.398133 2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862895 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646100 4.234457 4.783066 0.000000 5 N 5.422784 3.916801 5.538752 2.805773 0.000000 6 N 5.875168 5.210240 6.189129 3.065659 1.347844 7 N 7.611294 5.392332 5.444134 4.367907 2.189211 8 N 2.554530 5.226136 7.428164 2.772410 4.306238 9 N 9.348537 12.634315 13.168790 9.007112 10.026003 10 C 7.164605 5.888386 6.085684 3.978585 2.076535 11 C 6.596590 4.084508 5.052960 3.695508 1.347943 12 C 4.077586 3.013877 5.791309 2.418210 1.439193 13 C 4.024883 2.879981 4.873376 1.398300 2.478042 14 C 2.843207 2.987583 5.884650 2.433080 3.831969 15 C 3.720670 3.814941 5.626792 2.923921 5.021894 16 C 1.737434 4.190680 7.170048 2.938069 4.229670 17 C 1.715597 6.278326 9.534983 4.988520 5.865305 18 C 2.543125 6.299283 8.794426 4.084576 5.260356 19 C 8.189819 11.518097 12.267767 7.973494 9.028499 20 C 3.982412 7.579591 9.494212 4.756226 5.943151 21 C 4.703171 8.664374 10.843549 6.081407 6.940796 22 C 6.076481 9.888154 11.639476 6.962832 7.835195 23 C 6.764798 10.159794 11.227507 6.761023 7.865703 24 C 6.291202 9.254641 9.928255 5.596543 6.996544 25 C 4.975424 7.937379 8.991576 4.461705 5.984675 26 C 5.246052 2.374825 3.619987 2.348882 3.001183 27 C 6.417182 3.624639 2.345338 2.637186 3.612162 28 C 7.585798 4.080052 1.338132 4.022622 4.629554 29 C 7.818353 3.615856 2.346953 4.932883 5.117183 30 C 6.893062 2.343497 3.604925 4.785202 4.703492 31 C 5.569085 1.354863 4.063583 3.674889 3.686223 32 H 7.937954 6.962792 6.751002 4.709396 3.118293 33 H 6.803127 3.489850 4.763456 4.164095 2.137323 34 H 4.155320 4.775576 5.736688 0.973682 3.115679 35 H 2.840153 2.258896 6.215947 3.351962 4.126041 36 H 2.453374 7.187453 10.614176 6.052211 6.790030 37 H 4.428948 8.670697 11.367367 6.587806 7.206812 38 H 6.778182 10.749948 12.685376 7.987567 8.689672 39 H 7.116377 9.699377 9.771915 5.778059 7.315172 40 H 4.911496 7.319234 7.985785 3.600217 5.480236 41 H 6.564638 4.511351 2.593063 2.236706 3.702413 42 H 8.854144 4.505729 2.586262 5.975897 6.082627 43 H 7.323774 2.552230 4.506329 5.753574 5.442471 44 H 4.157479 2.306815 6.090337 3.354825 2.077631 45 H 3.481532 3.826028 6.745263 2.735479 2.035654 46 H 4.211265 4.651133 5.515660 2.569161 5.112910 47 H 3.483158 4.396331 6.601526 3.912430 5.936566 48 H 4.615684 3.492190 4.898566 3.310923 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340956 6.321051 0.000000 9 N 8.993334 11.022481 7.623170 0.000000 10 C 1.320533 1.357555 5.615743 9.703000 0.000000 11 C 2.204910 1.317445 5.583161 11.157979 2.082320 12 C 2.418122 3.593573 3.333825 9.964129 3.456342 13 C 3.285342 4.348504 2.954342 9.976369 4.247253 14 C 4.581776 5.849129 2.474950 10.037632 5.682159 15 C 5.693212 6.839945 3.174217 10.358633 6.702283 16 C 4.650545 6.370740 1.302456 8.884082 5.912356 17 C 5.929095 7.971753 2.304212 7.761578 7.247759 18 C 5.119842 7.256061 1.376536 6.859499 6.414672 19 C 8.059114 10.156021 6.478418 1.161681 8.859273 20 C 5.473982 7.709494 2.456998 5.391650 6.673753 21 C 6.385338 8.648268 3.727506 4.830126 7.546643 22 C 7.093695 9.339007 4.870025 3.507947 8.134721 23 C 7.006573 9.183000 5.080944 2.591387 7.935520 24 C 6.179683 8.297539 4.239229 3.512035 7.101414 25 C 5.359477 7.519656 2.858685 4.834258 6.427754 26 C 4.036592 4.305303 4.417426 11.320629 4.632355 27 C 4.396480 4.328282 5.191057 11.506952 4.711977 28 C 5.485424 4.904445 6.542942 12.825833 5.567703 29 C 6.184099 5.422001 7.205718 13.902174 6.274233 30 C 5.934279 5.399200 6.674552 13.757646 6.213880 31 C 4.929887 4.865883 5.341761 12.530840 5.446232 32 H 2.098706 2.148564 6.224011 9.357298 1.081327 33 H 3.232983 2.146807 6.088809 12.119046 3.143459 34 H 3.106952 4.826339 1.961940 8.135982 4.195032 35 H 5.080124 6.129909 3.319105 10.934101 6.133264 36 H 6.794896 8.868321 3.346603 7.716490 8.101844 37 H 6.768240 9.004367 4.069464 5.634596 7.966530 38 H 7.929048 10.162339 5.831151 3.484721 8.942250 39 H 6.435919 8.413583 4.879566 3.492873 7.219949 40 H 4.950845 6.986060 2.505171 5.651431 5.987429 41 H 4.163724 4.335495 4.943158 10.708596 4.467769 42 H 7.129597 6.142029 8.281593 14.906475 7.096998 43 H 6.733348 6.106712 7.428070 14.660765 7.000892 44 H 3.250877 3.984204 4.059859 10.900758 4.122418 45 H 2.487658 4.185905 2.716076 9.138261 3.728529 46 H 5.559364 6.814836 2.986335 9.628149 6.538363 47 H 6.593630 7.846260 3.479748 10.549783 7.670558 48 H 6.047751 6.848026 4.177152 11.314935 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762067 2.547608 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411931 2.954078 2.511770 1.501186 2.480220 17 C 7.171032 4.752189 4.800039 3.910667 4.681095 18 C 6.593321 4.336884 4.250172 3.666145 4.352799 19 C 10.202807 8.888176 8.893344 8.907452 9.258991 20 C 7.271332 5.300910 5.255679 4.925311 5.481082 21 C 8.272357 6.345597 6.502013 6.139205 6.773101 22 C 9.127289 7.416896 7.563718 7.334293 7.885259 23 C 9.096428 7.600769 7.594317 7.530714 7.930753 24 C 8.191759 6.751612 6.558815 6.582096 6.864918 25 C 7.234096 5.558564 5.305966 5.221480 5.556752 26 C 3.230171 2.504413 1.521250 2.531928 2.999770 27 C 3.569430 3.558455 2.528498 3.625196 3.677363 28 C 4.230531 4.694249 3.802969 4.775322 4.685261 29 C 4.586167 5.051949 4.343664 5.125005 5.128695 30 C 4.320992 4.372158 3.842951 4.418889 4.665592 31 C 3.655464 3.097692 2.557469 3.116088 3.629438 32 H 3.125897 4.441733 5.175454 6.581346 7.545504 33 H 1.081482 2.862225 3.513113 4.834740 5.836063 34 H 4.224103 2.612098 1.920590 2.522133 3.114207 35 H 4.919238 2.756660 2.168322 1.093923 2.157348 36 H 8.097529 5.711087 5.859858 4.948264 5.682664 37 H 8.542797 6.506256 6.797177 6.307365 7.053585 38 H 9.975681 8.282330 8.528579 8.268701 8.867386 39 H 8.417502 7.205631 6.898342 7.057237 7.205220 40 H 6.667087 5.065674 4.582016 4.589942 4.777641 41 H 3.818490 3.793146 2.718167 3.868243 3.826073 42 H 5.414359 6.097520 5.427264 6.178233 6.098902 43 H 5.003263 5.053280 4.690701 5.090462 5.379722 44 H 2.758364 1.091995 2.186480 2.829830 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167886 46 H 5.954828 4.192832 2.758012 2.160460 1.092078 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234339 2.812095 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731677 6.613836 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229981 0.000000 21 C 4.719340 3.032378 2.501762 3.717440 1.401131 22 C 5.973004 4.409440 3.771987 2.451850 2.422368 23 C 6.318628 5.208979 4.268148 1.429709 2.800276 24 C 5.530929 4.941838 3.759071 2.453571 2.421994 25 C 4.147833 3.761055 2.481840 3.719790 1.400701 26 C 3.852798 6.226901 5.739584 10.265881 6.742935 27 C 4.873266 7.233878 6.554315 10.517459 7.367861 28 C 6.129251 8.526842 7.908902 11.857000 8.750576 29 C 6.570030 8.971565 8.541871 12.893614 9.534155 30 C 5.856056 8.187012 7.939923 12.698231 9.067050 31 C 4.508422 6.820107 6.580721 11.450638 7.731529 32 H 6.688315 7.830238 6.908319 8.609381 6.949236 33 H 5.700582 7.607705 7.159504 11.135450 7.986571 34 H 2.483599 4.219909 3.197894 7.076832 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080409 2.211997 6.608841 2.937748 37 H 4.827951 2.745135 2.728080 4.583871 2.160438 38 H 6.864518 5.076596 4.648539 2.669479 3.407052 39 H 6.172371 5.881477 4.629477 2.673093 3.406299 40 H 3.761162 4.026026 2.677764 4.596302 2.148630 41 H 4.897253 7.141834 6.286030 9.762348 6.913254 42 H 7.636814 10.040792 9.621040 13.913831 10.607295 43 H 6.494985 8.736945 8.632571 13.583280 9.834338 44 H 3.382137 5.117614 4.973218 9.809844 6.076329 45 H 2.537411 3.880359 3.478110 8.047448 4.408023 46 H 2.758996 4.803004 4.190969 8.565585 5.084138 47 H 2.698366 4.505251 4.412770 9.441862 5.596086 48 H 3.433131 5.713480 5.405729 10.231507 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012639 9.050699 9.006038 7.897740 6.689869 27 C 8.695221 9.599934 9.356596 8.136442 7.054962 28 C 10.079034 10.984794 10.719861 9.480493 8.422918 29 C 10.824671 11.830421 11.693706 10.510576 9.371489 30 C 10.292311 11.397824 11.423683 10.334731 9.106932 31 C 8.933787 10.062880 10.147784 9.108596 7.848820 32 H 7.726448 8.140449 7.832519 7.055580 6.582468 33 H 9.019351 9.958313 9.980354 9.054447 8.016774 34 H 5.113321 5.994115 5.829345 4.705884 3.525506 35 H 6.797091 8.064162 8.390534 7.529035 6.155321 36 H 2.933254 4.254299 5.276104 5.284501 4.287114 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258648 9.048287 8.672596 7.399967 6.420425 42 H 11.903672 12.898422 12.733815 11.531278 10.414135 43 H 11.011582 12.169560 12.280104 11.238601 9.978208 44 H 7.040279 8.188988 8.494838 7.714703 6.486232 45 H 5.352242 6.446521 6.739411 6.015287 4.828174 46 H 6.441297 7.424573 7.300430 6.139734 4.911874 47 H 6.796912 7.949360 8.099226 7.128072 5.817969 48 H 7.831936 8.930472 8.926179 7.808728 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611145 5.560085 6.390691 7.185726 7.225745 33 H 3.025404 3.438831 3.827276 3.878895 3.505792 34 H 3.193729 3.607714 4.993596 5.873769 5.631552 35 H 2.748975 4.031458 4.988179 5.038062 4.081653 36 H 7.280640 8.309340 9.596968 10.010469 9.180835 37 H 8.314920 9.137481 10.506011 11.136386 10.479808 38 H 10.029730 10.623294 12.008930 12.824336 12.346066 39 H 8.121693 8.175719 9.467909 10.592317 10.558335 40 H 5.868440 6.119148 7.467256 8.466197 8.293071 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715344 3.948757 4.877120 4.928627 4.004480 45 H 3.453038 4.474038 5.692963 6.109531 5.407958 46 H 3.322208 3.670057 4.771194 5.480169 5.254115 47 H 4.008765 4.737801 5.665782 5.992541 5.434382 48 H 2.662391 3.192073 3.949798 4.272441 3.887360 31 32 33 34 35 31 C 0.000000 32 H 6.490676 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430692 4.822239 4.808065 0.000000 35 H 2.807479 7.106732 4.793404 3.518987 0.000000 36 H 7.816820 8.631838 8.543876 5.258362 5.204848 37 H 9.100204 8.215404 9.227762 5.649273 6.812185 38 H 10.996824 8.904274 10.812744 7.019772 8.936644 39 H 9.407893 7.081179 9.301146 4.984525 8.066282 40 H 7.091773 6.215230 7.405682 2.731304 5.606505 41 H 3.368342 5.172703 3.973063 3.164630 4.516600 42 H 3.389504 7.965446 4.643325 6.927121 6.047158 43 H 2.133472 8.032136 4.069598 6.551269 4.550158 44 H 2.775165 5.156289 2.734510 3.611920 2.594814 45 H 4.087953 4.572746 3.812816 2.518250 3.038806 46 H 4.258870 7.272835 6.122205 2.676369 3.059560 47 H 4.440081 8.507065 6.783142 3.933829 2.523646 48 H 3.086971 7.800572 5.644992 3.769892 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313625 0.000000 38 H 4.718779 2.461849 0.000000 39 H 6.299336 4.955672 4.297980 0.000000 40 H 4.754578 4.294941 4.956053 2.478379 0.000000 41 H 8.218185 8.812508 10.093454 7.335934 5.439456 42 H 11.075729 12.220328 13.896845 11.572373 9.489710 43 H 9.680626 11.114296 13.085622 11.515842 9.207492 44 H 6.009846 7.058703 8.999985 8.225972 6.039452 45 H 4.786967 5.462773 7.270703 6.585705 4.512056 46 H 5.816197 6.879726 8.452520 6.364846 4.026456 47 H 5.399139 6.987015 8.883104 7.543837 5.152056 48 H 6.713357 8.115232 9.923413 8.071549 5.684167 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925582 4.483951 0.000000 45 H 4.548289 7.165863 6.054864 1.776250 0.000000 46 H 3.505800 6.443036 6.090440 4.754890 4.373845 47 H 4.904104 6.914490 6.016784 4.936840 4.823156 48 H 3.546360 5.176236 4.590441 4.427819 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340537 0.0735362 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5077569927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4703416318 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000011 0.000006 0.000008 Rot= 1.000000 0.000000 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000716 -0.000000548 2 9 -0.000000243 -0.000000336 -0.000000054 3 9 0.000000572 0.000000912 0.000000554 4 8 -0.000000102 0.000000206 0.000000203 5 7 -0.000000759 0.000000416 0.000000462 6 7 -0.000000568 0.000000269 0.000000130 7 7 -0.000000934 0.000000628 0.000000654 8 7 0.000000010 -0.000000116 0.000000023 9 7 -0.000000127 0.000000388 0.000000280 10 6 -0.000000450 0.000000498 0.000001090 11 6 -0.000000674 0.000000208 0.000000239 12 6 -0.000000358 -0.000000030 0.000000046 13 6 0.000000405 -0.000000062 0.000000114 14 6 0.000000447 0.000000049 -0.000000569 15 6 0.000000579 -0.000000203 -0.000000486 16 6 0.000000366 -0.000000615 -0.000000382 17 6 -0.000000335 -0.000000892 -0.000000477 18 6 -0.000000024 -0.000000377 -0.000000500 19 6 -0.000000377 0.000000042 0.000000266 20 6 -0.000000162 -0.000000269 -0.000000071 21 6 -0.000000297 -0.000000493 -0.000000171 22 6 -0.000000485 -0.000000182 -0.000000142 23 6 -0.000000073 0.000000074 0.000000154 24 6 0.000000110 0.000000151 0.000000065 25 6 0.000000099 0.000000081 -0.000000044 26 6 0.000000239 -0.000000139 0.000000100 27 6 0.000000420 0.000000521 0.000000003 28 6 0.000000582 0.000000567 0.000000310 29 6 0.000000690 0.000000288 0.000000135 30 6 0.000000351 0.000000130 -0.000000217 31 6 0.000000350 -0.000000267 -0.000000086 32 1 -0.000000731 0.000000804 0.000000933 33 1 -0.000000472 0.000000233 0.000000491 34 1 0.000000089 0.000000246 -0.000000078 35 1 0.000000149 -0.000000416 -0.000000466 36 1 -0.000000224 -0.000000907 -0.000000787 37 1 -0.000000432 -0.000000710 -0.000000352 38 1 -0.000000536 -0.000000394 -0.000000174 39 1 0.000000233 0.000000395 0.000000221 40 1 0.000000294 0.000000120 -0.000000016 41 1 0.000000409 0.000000628 0.000000287 42 1 0.000000529 0.000000479 0.000000257 43 1 0.000000153 -0.000000047 -0.000000109 44 1 -0.000000562 -0.000000289 0.000000032 45 1 -0.000000447 -0.000000122 -0.000000054 46 1 0.000000883 -0.000000083 -0.000000224 47 1 0.000000749 -0.000000496 -0.000000599 48 1 0.000000800 -0.000000171 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001090 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000088 Search for a local minimum. Step number 84 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= -1.53D-09 DEPred=-1.57D-09 R= 9.74D-01 Trust test= 9.74D-01 RLast= 4.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 1 0 0 Eigenvalues --- 0.00001 0.00188 0.00295 0.00368 0.00548 Eigenvalues --- 0.00765 0.00831 0.00958 0.01094 0.01491 Eigenvalues --- 0.01581 0.01797 0.01859 0.01892 0.01991 Eigenvalues --- 0.02098 0.02115 0.02131 0.02158 0.02174 Eigenvalues --- 0.02184 0.02192 0.02208 0.02227 0.02236 Eigenvalues --- 0.02241 0.02277 0.02300 0.02368 0.02459 Eigenvalues --- 0.02543 0.03027 0.03530 0.03799 0.04586 Eigenvalues --- 0.04748 0.05005 0.05129 0.05198 0.05351 Eigenvalues --- 0.05601 0.05688 0.05960 0.06407 0.06890 Eigenvalues --- 0.07279 0.07971 0.08709 0.09534 0.11623 Eigenvalues --- 0.12867 0.14143 0.14718 0.15041 0.15125 Eigenvalues --- 0.15415 0.15775 0.15790 0.15871 0.15921 Eigenvalues --- 0.15983 0.16007 0.16064 0.16548 0.17498 Eigenvalues --- 0.18474 0.19136 0.19588 0.19913 0.21449 Eigenvalues --- 0.22051 0.22172 0.22504 0.22917 0.23175 Eigenvalues --- 0.23486 0.23577 0.23797 0.24415 0.24710 Eigenvalues --- 0.24996 0.25088 0.25244 0.25855 0.26662 Eigenvalues --- 0.26991 0.27519 0.28619 0.29303 0.30552 Eigenvalues --- 0.31008 0.32482 0.33694 0.34230 0.34330 Eigenvalues --- 0.34446 0.34614 0.34794 0.35004 0.35354 Eigenvalues --- 0.35419 0.35456 0.35560 0.35627 0.35752 Eigenvalues --- 0.35969 0.36214 0.36475 0.37006 0.37596 Eigenvalues --- 0.38970 0.39486 0.39878 0.41623 0.41943 Eigenvalues --- 0.42741 0.44385 0.44819 0.45671 0.46163 Eigenvalues --- 0.46806 0.47606 0.47706 0.48104 0.48504 Eigenvalues --- 0.49116 0.49994 0.50796 0.51783 0.52729 Eigenvalues --- 0.54426 0.55737 0.56907 0.58351 0.61117 Eigenvalues --- 0.61985 0.65471 1.24164 Eigenvalue 1 is 5.72D-06 Eigenvector: D18 D19 D15 D16 D17 1 -0.28170 -0.26008 -0.24415 -0.22253 -0.21736 D5 D76 D7 D14 A85 1 0.21452 0.20462 0.20114 -0.17980 -0.16892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-5.80293188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.97618 0.02382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022258 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00002 0.00002 3.28329 R2 3.24201 -0.00000 -0.00000 0.00002 0.00002 3.24203 R3 2.56032 0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 -0.00000 0.00000 0.00002 0.00002 2.64242 R6 1.83999 -0.00000 0.00000 0.00001 0.00001 1.84000 R7 2.54706 0.00000 0.00000 0.00004 0.00004 2.54710 R8 2.54724 -0.00000 0.00000 -0.00002 -0.00002 2.54722 R9 2.71968 -0.00000 -0.00000 -0.00001 -0.00001 2.71967 R10 2.49545 -0.00000 0.00000 0.00002 0.00002 2.49546 R11 2.56541 0.00000 -0.00000 -0.00003 -0.00003 2.56538 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48962 R13 2.46128 -0.00000 0.00000 -0.00002 -0.00002 2.46126 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00002 0.00002 2.19527 R16 2.04341 0.00000 -0.00000 -0.00002 -0.00002 2.04339 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 0.00000 -0.00002 -0.00002 2.93209 R19 2.06357 0.00000 0.00000 -0.00002 -0.00002 2.06355 R20 2.06302 -0.00000 0.00000 0.00002 0.00002 2.06305 R21 2.95279 -0.00000 -0.00000 -0.00002 -0.00002 2.95277 R22 2.87475 -0.00000 0.00000 0.00002 0.00002 2.87477 R23 2.89423 0.00000 -0.00000 0.00001 0.00001 2.89424 R24 2.83683 0.00000 -0.00000 -0.00000 -0.00000 2.83682 R25 2.06722 0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 0.00000 -0.00000 -0.00001 -0.00001 2.06574 R28 2.06536 0.00000 0.00000 -0.00001 -0.00001 2.06535 R29 2.59096 0.00000 -0.00000 0.00001 0.00001 2.59098 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 0.00000 -0.00000 -0.00002 -0.00002 2.77409 R32 2.70176 -0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 -0.00000 0.00000 0.00001 0.00001 2.61629 R36 2.05125 -0.00000 0.00000 -0.00001 -0.00001 2.05124 R37 2.64784 0.00000 0.00000 0.00004 0.00004 2.64788 R38 2.05002 -0.00000 0.00000 0.00001 0.00001 2.05003 R39 2.64595 0.00000 0.00000 0.00004 0.00004 2.64598 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00002 -0.00002 2.04908 R43 2.63422 -0.00000 0.00000 -0.00002 -0.00002 2.63420 R44 2.63652 -0.00000 0.00000 -0.00002 -0.00002 2.63650 R45 2.61992 -0.00000 0.00000 0.00001 0.00001 2.61993 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00001 0.00001 2.62817 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00002 -0.00002 1.56254 A2 1.86337 -0.00000 -0.00000 -0.00005 -0.00005 1.86332 A3 1.91554 0.00000 0.00000 -0.00005 -0.00005 1.91549 A4 2.10022 -0.00000 -0.00000 0.00003 0.00003 2.10025 A5 2.26390 0.00000 -0.00000 0.00002 0.00002 2.26392 A6 1.78351 0.00000 -0.00000 0.00004 0.00004 1.78354 A7 1.78416 0.00000 0.00000 0.00002 0.00002 1.78418 A8 1.96240 0.00000 0.00000 0.00003 0.00003 1.96242 A9 2.01405 -0.00000 0.00000 -0.00003 -0.00003 2.01401 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00003 0.00003 2.14885 A12 1.92745 -0.00000 -0.00000 0.00003 0.00003 1.92748 A13 2.14417 0.00000 0.00000 -0.00003 -0.00003 2.14413 A14 2.21156 0.00000 0.00000 0.00001 0.00001 2.21157 A15 1.95209 -0.00000 0.00000 -0.00004 -0.00004 1.95205 A16 1.91235 0.00000 -0.00000 -0.00005 -0.00005 1.91230 A17 1.85490 0.00000 0.00000 0.00006 0.00006 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0.00004 0.00004 -0.00104 D116 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 -0.00000 -0.00003 -0.00003 -0.00049 D118 3.14120 0.00000 0.00000 -0.00004 -0.00004 3.14116 D119 -3.13982 0.00000 -0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00002 -0.00001 3.13379 D122 0.00103 0.00000 -0.00000 -0.00002 -0.00002 0.00101 D123 -0.00786 -0.00000 0.00000 -0.00001 -0.00001 -0.00786 D124 -3.14063 0.00000 -0.00000 -0.00001 -0.00001 -3.14064 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001477 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-1.630724D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989511 7.932611 6.655105 2 9 0 -2.048518 10.786142 2.831775 3 9 0 2.369582 9.510422 -0.033445 4 8 0 1.063382 8.401860 4.432397 5 7 0 1.116152 11.122797 5.114937 6 7 0 2.082220 10.826633 6.006980 7 7 0 2.796461 12.409462 4.554794 8 7 0 -0.503855 7.371852 6.474295 9 7 0 3.789922 4.334612 11.992641 10 6 0 3.063971 11.625438 5.630276 11 6 0 1.562450 12.059319 4.254317 12 6 0 -0.124528 10.393436 5.118115 13 6 0 -0.076167 9.167831 4.167855 14 6 0 -1.366422 8.305673 4.350752 15 6 0 -1.345446 7.084103 3.427158 16 6 0 -1.491159 7.859279 5.778591 17 6 0 -2.204400 7.262047 8.025237 18 6 0 -0.879763 7.033984 7.754681 19 6 0 3.001627 4.797616 11.275885 20 6 0 0.115852 6.469491 8.673961 21 6 0 -0.119524 6.405143 10.053681 22 6 0 0.820847 5.856499 10.908943 23 6 0 2.028241 5.364635 10.395493 24 6 0 2.278042 5.434316 9.019526 25 6 0 1.329022 5.981893 8.171558 26 6 0 0.036625 9.654000 2.730791 27 6 0 1.163813 9.344441 1.971353 28 6 0 1.277927 9.822168 0.674867 29 6 0 0.301173 10.612639 0.088921 30 6 0 -0.827955 10.929790 0.836396 31 6 0 -0.939460 10.449571 2.130090 32 1 0 4.008031 11.647177 6.157083 33 1 0 0.959958 12.445771 3.443599 34 1 0 0.944490 8.018835 5.319650 35 1 0 -2.230532 8.930500 4.106679 36 1 0 -2.751812 7.052526 8.932829 37 1 0 -1.038793 6.806415 10.468617 38 1 0 0.634269 5.812835 11.976715 39 1 0 3.214892 5.056563 8.623909 40 1 0 1.517004 6.032208 7.104839 41 1 0 1.949616 8.740075 2.406672 42 1 0 0.429595 10.968862 -0.926834 43 1 0 -1.624650 11.544279 0.431899 44 1 0 -0.941820 11.060841 4.836986 45 1 0 -0.279956 10.058357 6.145447 46 1 0 -0.449730 6.490352 3.621529 47 1 0 -2.227517 6.459843 3.592121 48 1 0 -1.333005 7.397866 2.380302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862711 0.000000 3 F 8.714704 5.418169 0.000000 4 O 4.646135 4.234467 4.783180 0.000000 5 N 5.422719 3.916797 5.538653 2.805734 0.000000 6 N 5.875193 5.210236 6.188839 3.065431 1.347865 7 N 7.611240 5.392381 5.444134 4.367999 2.189224 8 N 2.554532 5.226023 7.428378 2.772453 4.306027 9 N 9.348561 12.634520 13.169401 9.007432 10.026531 10 C 7.164628 5.888426 6.085491 3.978533 2.076588 11 C 6.596503 4.084567 5.053042 3.695644 1.347932 12 C 4.077515 3.013851 5.791275 2.418205 1.439190 13 C 4.024892 2.879966 4.873395 1.398308 2.478000 14 C 2.843174 2.987520 5.884754 2.433077 3.831885 15 C 3.720559 3.814955 5.627097 2.923942 5.021863 16 C 1.737445 4.190573 7.170171 2.938079 4.229546 17 C 1.715610 6.278184 9.535138 4.988594 5.865263 18 C 2.543155 6.299181 8.794651 4.084662 5.260258 19 C 8.189843 11.518220 12.268290 7.973751 9.028854 20 C 3.982434 7.579519 9.494497 4.756336 5.943106 21 C 4.703222 8.664300 10.843823 6.081527 6.940774 22 C 6.076530 9.888139 11.639827 6.962998 7.835280 23 C 6.764824 10.159849 11.227947 6.761228 7.865914 24 C 6.291191 9.254697 9.928711 5.596738 6.996758 25 C 4.975406 7.937372 8.991961 4.461853 5.984743 26 C 5.246039 2.374819 3.619987 2.348946 3.001149 27 C 6.417235 3.624623 2.345345 2.637287 3.612055 28 C 7.585823 4.080041 1.338134 4.022727 4.629474 29 C 7.818307 3.615854 2.346950 4.932980 5.117156 30 C 6.892952 2.343490 3.604924 4.785270 4.703479 31 C 5.568982 1.354862 4.063576 3.674930 3.686202 32 H 7.937986 6.962818 6.750768 4.709308 3.118333 33 H 6.802991 3.489931 4.763733 4.164328 2.137294 34 H 4.155387 4.775522 5.736841 0.973685 3.115438 35 H 2.840124 2.258742 6.215946 3.351928 4.125899 36 H 2.453380 7.187306 10.614329 6.052296 6.790033 37 H 4.429050 8.670589 11.367584 6.587908 7.206721 38 H 6.778257 10.749933 12.685717 7.987736 8.689759 39 H 7.116351 9.699503 9.772470 5.778302 7.315516 40 H 4.911464 7.319283 7.986235 3.600412 5.480373 41 H 6.564767 4.511339 2.593063 2.236820 3.702259 42 H 8.854090 4.505727 2.586260 5.975997 6.082602 43 H 7.323612 2.552223 4.506330 5.753633 5.442471 44 H 4.157454 2.306753 6.090179 3.354803 2.077581 45 H 3.481414 3.825951 6.745293 2.735521 2.035706 46 H 4.211079 4.651199 5.516174 2.569217 5.112905 47 H 3.483038 4.396252 6.601824 3.912480 5.936516 48 H 4.615616 3.492307 4.898797 3.310856 5.229886 6 7 8 9 10 6 N 0.000000 7 N 2.263699 0.000000 8 N 4.340700 6.320924 0.000000 9 N 8.993927 11.023236 7.623220 0.000000 10 C 1.320542 1.357541 5.615581 9.703754 0.000000 11 C 2.204882 1.317448 5.583034 11.158602 2.082325 12 C 2.418156 3.593587 3.333630 9.964506 3.456395 13 C 3.285216 4.348550 2.954340 9.976669 4.247232 14 C 4.581644 5.849129 2.474971 10.037713 5.682112 15 C 5.693057 6.840058 3.174290 10.358533 6.702269 16 C 4.650418 6.370677 1.302444 8.884116 5.912289 17 C 5.929143 7.971729 2.304199 7.761576 7.247810 18 C 5.119764 7.256008 1.376535 6.859509 6.414638 19 C 8.059510 10.156542 6.478453 1.161689 8.859794 20 C 5.473945 7.709504 2.456995 5.391673 6.673771 21 C 6.385376 8.648269 3.727497 4.830159 7.546696 22 C 7.093838 9.339143 4.870034 3.507983 8.134900 23 C 7.006809 9.183328 5.080966 2.591399 7.935848 24 C 6.179875 8.297906 4.239244 3.512057 7.101739 25 C 5.359497 7.519841 2.858693 4.834277 6.427890 26 C 4.036452 4.305375 4.417481 11.320998 4.632322 27 C 4.396209 4.328286 5.191215 11.507435 4.711822 28 C 5.485187 4.904474 6.543101 12.826356 5.567568 29 C 6.183959 5.422089 7.205816 13.902645 6.274187 30 C 5.934198 5.399287 6.674569 13.758015 6.213880 31 C 4.929808 4.865949 5.341744 12.531149 5.446230 32 H 2.098707 2.148560 6.223837 9.358148 1.081318 33 H 3.232956 2.146815 6.088721 12.119642 3.143465 34 H 3.106539 4.826221 1.962013 8.136264 4.194791 35 H 5.079989 6.129815 3.319097 10.934187 6.133172 36 H 6.795023 8.868330 3.346590 7.716462 8.101957 37 H 6.768240 9.004255 4.069457 5.634621 7.966505 38 H 7.929216 10.162455 5.831165 3.484758 8.942433 39 H 6.436223 8.414149 4.879597 3.492883 7.220438 40 H 4.950886 6.986351 2.505215 5.651425 5.987626 41 H 4.163356 4.335433 4.943391 10.709138 4.467520 42 H 7.129459 6.142119 8.281698 14.906975 7.096951 43 H 6.733308 6.106802 7.428047 14.661093 7.000920 44 H 3.250931 3.984112 4.059709 10.901144 4.122431 45 H 2.487829 4.185953 2.715803 9.138646 3.728671 46 H 5.559180 6.815028 2.986343 9.627948 6.538369 47 H 6.593499 7.846340 3.479899 10.549640 7.670547 48 H 6.047561 6.848138 4.177194 11.314812 6.911446 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324642 1.551593 0.000000 14 C 4.762084 2.547528 1.562538 0.000000 15 C 5.821754 3.911733 2.549827 1.531567 0.000000 16 C 5.411864 2.953957 2.511769 1.501183 2.480195 17 C 7.170970 4.752139 4.800082 3.910652 4.681004 18 C 6.593250 4.336794 4.250222 3.666164 4.352795 19 C 10.203233 8.888430 8.893576 8.907512 9.258919 20 C 7.271319 5.300865 5.255750 4.925326 5.481066 21 C 8.272325 6.345574 6.502097 6.139231 6.773084 22 C 9.127377 7.416956 7.563850 7.334335 7.885236 23 C 9.096691 7.600919 7.594492 7.530759 7.930701 24 C 8.192066 6.751757 6.558975 6.582116 6.864841 25 C 7.234250 5.558601 5.306072 5.221487 5.556706 26 C 3.230299 2.504406 1.521261 2.531956 2.999902 27 C 3.569509 3.558416 2.528510 3.625282 3.677618 28 C 4.230633 4.694218 3.802985 4.775403 4.685530 29 C 4.586308 5.051936 4.343680 5.125053 5.128913 30 C 4.321117 4.372139 3.842955 4.418895 4.665742 31 C 3.655568 3.097669 2.557463 3.116077 3.629543 32 H 3.125899 4.441775 5.175409 6.581278 7.545452 33 H 1.081483 2.862200 3.513259 4.834809 5.836320 34 H 4.224017 2.611924 1.920564 2.522172 3.114331 35 H 4.919148 2.756525 2.168261 1.093923 2.157385 36 H 8.097487 5.711072 5.859912 4.948243 5.682541 37 H 8.542657 6.506187 6.797245 6.307407 7.053601 38 H 9.975747 8.282396 8.528718 8.268756 8.867374 39 H 8.417985 7.205867 6.898551 7.057267 7.205124 40 H 6.667353 5.065768 4.582161 4.589965 4.777598 41 H 3.818516 3.793099 2.718186 3.868366 3.826364 42 H 5.414497 6.097505 5.427279 6.178282 6.099128 43 H 5.003374 5.053259 4.690700 5.090448 5.379842 44 H 2.758229 1.091984 2.186454 2.829781 4.238511 45 H 3.312805 1.091717 2.178402 2.733723 4.167799 46 H 5.955055 4.192802 2.758064 2.160436 1.092075 47 H 6.793856 4.714273 3.506133 2.173498 1.093143 48 H 5.798684 4.234321 2.812074 2.169771 1.092936 16 17 18 19 20 16 C 0.000000 17 C 2.431628 0.000000 18 C 2.227072 1.371087 0.000000 19 C 7.731697 6.613838 5.697842 0.000000 20 C 3.591262 2.536249 1.467984 4.229996 0.000000 21 C 4.719352 3.032421 2.501760 3.717460 1.401131 22 C 5.973024 4.409473 3.771991 2.451872 2.422379 23 C 6.318640 5.208986 4.268149 1.429714 2.800287 24 C 5.530911 4.941811 3.759056 2.453593 2.421997 25 C 4.147806 3.761021 2.481816 3.719807 1.400693 26 C 3.852821 6.226941 5.739662 10.266174 6.743044 27 C 4.873361 7.233999 6.554487 10.517866 7.368075 28 C 6.129337 8.526943 7.909068 11.857438 8.750793 29 C 6.570068 8.971593 8.541970 12.893995 9.534303 30 C 5.856037 8.186964 7.939940 12.698511 9.067109 31 C 4.508386 6.820054 6.580716 11.450866 7.731557 32 H 6.688237 7.830304 6.908285 8.609964 6.949257 33 H 5.700532 7.607599 7.159430 11.135860 7.986559 34 H 2.483641 4.220004 3.198000 7.077061 3.786623 35 H 2.118838 4.259051 4.327732 9.790492 5.694045 36 H 3.491319 1.080408 2.212000 6.608827 2.937761 37 H 4.827991 2.745240 2.728099 4.583880 2.160442 38 H 6.864556 5.076657 4.648556 2.669497 3.407072 39 H 6.172354 5.881436 4.629464 2.673109 3.406305 40 H 3.761139 4.025977 2.677749 4.596297 2.148625 41 H 4.897404 7.142037 6.286281 9.762820 6.913549 42 H 7.636853 10.040816 9.621142 13.914236 10.607452 43 H 6.494934 8.736842 8.632540 13.583517 9.834349 44 H 3.382070 5.117606 4.973165 9.810106 6.076310 45 H 2.537231 3.880264 3.477965 8.047706 4.407949 46 H 2.758886 4.802814 4.190872 8.565417 5.084033 47 H 2.698387 4.505173 4.412820 9.441777 5.596121 48 H 3.433116 5.713411 5.405718 10.231409 6.524662 21 22 23 24 25 21 C 0.000000 22 C 1.384479 0.000000 23 C 2.410889 1.401199 0.000000 24 C 2.785732 2.423128 1.400193 0.000000 25 C 2.412428 2.786977 2.411597 1.385471 0.000000 26 C 8.012750 9.050867 9.006267 7.897966 6.690038 27 C 8.695427 9.600203 9.356935 8.136789 7.055252 28 C 10.079240 10.985070 10.720221 9.480865 8.423224 29 C 10.824807 11.830630 11.694004 10.510887 9.371729 30 C 10.292358 11.397940 11.423885 10.334944 9.107076 31 C 8.933811 10.062965 10.147941 9.108756 7.848917 32 H 7.726519 8.140656 7.832881 7.055926 6.582602 33 H 9.019293 9.958375 9.980608 9.054767 8.016952 34 H 5.113430 5.994262 5.829534 4.706079 3.525674 35 H 6.797103 8.064192 8.390573 7.529051 6.155319 36 H 2.933318 4.254339 5.276103 5.284463 4.287073 37 H 1.085471 2.134126 3.389805 3.870906 3.400421 38 H 2.148743 1.084830 2.155065 3.404443 3.871755 39 H 3.870561 3.404809 2.154428 1.084849 2.148804 40 H 3.393078 3.871269 3.396384 2.145386 1.084325 41 H 8.258934 9.048632 8.673006 7.400388 6.420796 42 H 11.903813 12.898642 12.734132 11.531610 10.414392 43 H 11.011576 12.169625 12.280261 11.238772 9.978309 44 H 7.040284 8.189068 8.495000 7.714852 6.486279 45 H 5.352196 6.446571 6.739562 6.015433 4.828198 46 H 6.441185 7.424455 7.300285 6.139570 4.911746 47 H 6.796939 7.949367 8.099186 7.128007 5.817959 48 H 7.831907 8.930432 8.926101 7.808616 6.529166 26 27 28 29 30 26 C 0.000000 27 C 1.393960 0.000000 28 C 2.407475 1.386406 0.000000 29 C 2.822845 2.428173 1.386444 0.000000 30 C 2.442104 2.787220 2.384881 1.390767 0.000000 31 C 1.395176 2.381232 2.725457 2.394187 1.384445 32 H 5.611087 5.559901 6.390526 7.185656 7.225726 33 H 3.025661 3.439085 3.827568 3.879205 3.506043 34 H 3.193772 3.607829 4.993716 5.873858 5.631589 35 H 2.748912 4.031444 4.988155 5.038006 4.081560 36 H 7.280681 8.309461 9.597064 10.010486 9.180775 37 H 8.314999 9.137644 10.506165 11.136469 10.479807 38 H 10.029898 10.623556 12.009198 12.824536 12.346175 39 H 8.121985 8.176143 9.468373 10.592722 10.558634 40 H 5.868662 6.119502 7.467629 8.466504 8.293281 41 H 2.144725 1.082704 2.149707 3.405265 3.869821 42 H 3.906598 3.402544 2.144766 1.084041 2.166088 43 H 3.408503 3.871011 3.383734 2.166652 1.084407 44 H 2.715256 3.948616 4.876969 4.928492 4.004355 45 H 3.453057 4.474059 5.692981 6.109537 5.407931 46 H 3.322443 3.670481 4.771647 5.480550 5.254392 47 H 4.008848 4.738028 5.666016 5.992695 5.434447 48 H 2.662493 3.192255 3.950027 4.272673 3.887571 31 32 33 34 35 31 C 0.000000 32 H 6.490654 0.000000 33 H 3.052524 4.158304 0.000000 34 H 4.430693 4.821975 4.808073 0.000000 35 H 2.807374 7.106627 4.793331 3.518977 0.000000 36 H 7.816763 8.631979 8.543768 5.258465 5.204828 37 H 9.100191 8.215396 9.227579 5.649357 6.812211 38 H 10.996908 8.904490 10.812770 7.019914 8.936688 39 H 9.408127 7.081701 9.301651 4.984767 8.066312 40 H 7.091928 6.215411 7.405995 2.731548 5.606522 41 H 3.368328 5.172417 3.973263 3.164792 4.516627 42 H 3.389507 7.965374 4.643622 6.927218 6.047103 43 H 2.133477 8.032149 4.069794 6.551286 4.550049 44 H 2.775057 5.156303 2.734285 3.611777 2.594702 45 H 4.087919 4.572889 3.812756 2.518106 3.038648 46 H 4.259067 7.272793 6.122573 2.676514 3.059567 47 H 4.440108 8.507027 6.783316 3.934010 2.523673 48 H 3.087133 7.800473 5.645319 3.769927 2.476874 36 37 38 39 40 36 H 0.000000 37 H 2.313795 0.000000 38 H 4.718859 2.461849 0.000000 39 H 6.299273 4.955680 4.298008 0.000000 40 H 4.754512 4.294939 4.956060 2.478362 0.000000 41 H 8.218392 8.812751 10.093790 7.336431 5.439896 42 H 11.075739 12.220410 13.897053 11.572806 9.490035 43 H 9.680503 11.114238 13.085678 11.516104 9.207662 44 H 6.009874 7.058669 9.000076 8.226201 6.039546 45 H 4.786919 5.462670 7.270761 6.585945 4.512136 46 H 5.815971 6.879644 8.452409 6.364668 4.026336 47 H 5.399010 6.987085 8.883122 7.543731 5.152038 48 H 6.713261 8.115245 9.923389 8.071411 5.684085 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953652 2.529265 0.000000 44 H 4.433146 5.925442 4.483834 0.000000 45 H 4.548329 7.165866 6.054816 1.776262 0.000000 46 H 3.506279 6.443437 6.090678 4.754878 4.373745 47 H 4.904404 6.914655 6.016805 4.936789 4.823046 48 H 3.546522 5.176478 4.590651 4.427834 4.729000 46 47 48 46 H 0.000000 47 H 1.778292 0.000000 48 H 1.773246 1.774414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340660 0.0735327 0.0657689 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4984016349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4609863530 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000026 0.000069 -0.000144 Rot= 1.000000 -0.000004 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. SCF Done: E(RPBE1PBE) = -1793.76755051 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006397 -0.000011881 0.000004671 2 9 -0.000002470 0.000000766 0.000000030 3 9 -0.000000161 0.000001190 0.000002357 4 8 -0.000007156 0.000004296 -0.000005266 5 7 0.000037406 0.000000794 0.000022754 6 7 -0.000011990 -0.000000428 0.000011718 7 7 -0.000003443 0.000012144 -0.000010984 8 7 0.000010669 -0.000016274 -0.000006975 9 7 -0.000010114 0.000014393 -0.000009782 10 6 -0.000030646 -0.000015601 -0.000003186 11 6 -0.000004388 0.000008279 -0.000010901 12 6 0.000011381 0.000004158 -0.000001145 13 6 -0.000001079 -0.000005422 0.000006327 14 6 0.000002034 -0.000001684 -0.000006428 15 6 0.000004956 0.000006488 0.000002579 16 6 -0.000012498 0.000014466 0.000003296 17 6 0.000002889 0.000002243 0.000000411 18 6 -0.000015925 0.000011325 -0.000005670 19 6 0.000005295 -0.000015386 0.000006233 20 6 -0.000003510 -0.000003243 0.000005212 21 6 0.000007557 0.000001050 0.000007016 22 6 0.000012914 -0.000007301 -0.000011432 23 6 -0.000008057 0.000008363 -0.000005080 24 6 -0.000003172 0.000001796 0.000019904 25 6 0.000005393 -0.000012806 0.000002558 26 6 0.000003961 -0.000003607 0.000015820 27 6 0.000006155 -0.000003882 -0.000004775 28 6 0.000001773 -0.000001881 0.000000292 29 6 -0.000001547 0.000003006 0.000004618 30 6 0.000002601 -0.000000725 -0.000001174 31 6 -0.000006473 0.000003151 -0.000007723 32 1 0.000006005 -0.000000930 0.000002181 33 1 0.000001974 0.000002457 -0.000000107 34 1 0.000004897 -0.000002350 -0.000004541 35 1 -0.000004454 -0.000007204 -0.000000299 36 1 -0.000000292 -0.000001386 0.000000574 37 1 -0.000005602 0.000001568 -0.000001699 38 1 -0.000001400 0.000000018 -0.000003073 39 1 -0.000000007 0.000002637 -0.000000208 40 1 0.000000651 0.000005163 -0.000007640 41 1 0.000000421 -0.000001152 0.000000938 42 1 0.000000415 0.000000213 -0.000000259 43 1 0.000001011 -0.000001347 0.000000651 44 1 -0.000008041 0.000002416 0.000001904 45 1 0.000004570 0.000004446 -0.000008616 46 1 0.000002800 -0.000001987 -0.000002156 47 1 -0.000002942 -0.000002020 0.000001086 48 1 0.000001243 0.000001673 -0.000004008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037406 RMS 0.000007830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019281 RMS 0.000004974 Search for a local minimum. Step number 85 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 1.71D-08 DEPred=-1.63D-10 R=-1.05D+02 Trust test=-1.05D+02 RLast= 1.27D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00191 0.00279 0.00354 0.00434 Eigenvalues --- 0.00505 0.00802 0.00951 0.01390 0.01540 Eigenvalues --- 0.01738 0.01848 0.01858 0.01994 0.02044 Eigenvalues --- 0.02092 0.02121 0.02138 0.02158 0.02169 Eigenvalues --- 0.02191 0.02206 0.02228 0.02233 0.02241 Eigenvalues --- 0.02261 0.02276 0.02317 0.02344 0.02443 Eigenvalues --- 0.02568 0.03215 0.03472 0.04421 0.04590 Eigenvalues --- 0.04691 0.05114 0.05196 0.05289 0.05544 Eigenvalues --- 0.05612 0.05755 0.06083 0.06406 0.07139 Eigenvalues --- 0.07833 0.08090 0.08551 0.09574 0.11644 Eigenvalues --- 0.13168 0.14272 0.14762 0.14882 0.15291 Eigenvalues --- 0.15664 0.15776 0.15844 0.15876 0.15959 Eigenvalues --- 0.15987 0.16008 0.16062 0.16893 0.17721 Eigenvalues --- 0.18526 0.19288 0.19688 0.19957 0.20919 Eigenvalues --- 0.21980 0.22070 0.22390 0.22964 0.23176 Eigenvalues --- 0.23370 0.23480 0.24011 0.24030 0.24688 Eigenvalues --- 0.24882 0.25102 0.25263 0.25797 0.26863 Eigenvalues --- 0.27182 0.27992 0.29239 0.30018 0.30993 Eigenvalues --- 0.33063 0.33311 0.33961 0.34185 0.34319 Eigenvalues --- 0.34577 0.34613 0.34951 0.35102 0.35243 Eigenvalues --- 0.35423 0.35467 0.35587 0.35719 0.35890 Eigenvalues --- 0.36190 0.36207 0.36376 0.37071 0.37424 Eigenvalues --- 0.38987 0.39316 0.39960 0.40733 0.41985 Eigenvalues --- 0.42909 0.44679 0.44758 0.45680 0.46143 Eigenvalues --- 0.46655 0.47581 0.47730 0.47891 0.48244 Eigenvalues --- 0.49251 0.49747 0.51122 0.51595 0.51775 Eigenvalues --- 0.53357 0.55497 0.55935 0.57287 0.58970 Eigenvalues --- 0.61472 0.66026 1.24476 Eigenvalue 1 is 4.36D-06 Eigenvector: D76 D75 D74 D73 D13 1 -0.38457 -0.38133 -0.34898 -0.34574 0.27796 D16 D15 D14 D12 D9 1 0.25722 0.24815 0.21297 0.19002 -0.17427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.49076976D-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=T Rises=F RFO-DIIS coefs: 0.00764 0.73854 0.25382 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021889 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 -0.00000 -0.00002 0.00000 -0.00002 3.28327 R2 3.24203 -0.00001 -0.00003 0.00000 -0.00002 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64242 -0.00000 -0.00001 -0.00000 -0.00002 2.64240 R6 1.84000 -0.00000 -0.00000 -0.00000 -0.00001 1.83999 R7 2.54710 -0.00002 -0.00004 -0.00000 -0.00004 2.54706 R8 2.54722 0.00001 0.00002 -0.00000 0.00002 2.54724 R9 2.71967 0.00000 0.00001 0.00000 0.00001 2.71968 R10 2.49546 -0.00001 -0.00002 -0.00000 -0.00002 2.49545 R11 2.56538 0.00001 0.00002 0.00000 0.00003 2.56541 R12 2.48962 -0.00001 -0.00001 0.00000 -0.00000 2.48961 R13 2.46126 0.00000 0.00002 -0.00000 0.00002 2.46129 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60128 R15 2.19527 -0.00002 -0.00002 0.00000 -0.00002 2.19526 R16 2.04339 0.00001 0.00002 0.00000 0.00002 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93209 0.00001 0.00002 -0.00000 0.00002 2.93210 R19 2.06355 0.00001 0.00002 -0.00000 0.00002 2.06357 R20 2.06305 -0.00001 -0.00002 -0.00000 -0.00002 2.06302 R21 2.95277 0.00001 0.00002 0.00000 0.00002 2.95279 R22 2.87477 -0.00001 -0.00002 -0.00000 -0.00002 2.87474 R23 2.89424 -0.00000 -0.00001 0.00000 -0.00001 2.89423 R24 2.83682 0.00000 0.00000 0.00000 0.00001 2.83683 R25 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06372 0.00000 0.00001 -0.00000 0.00001 2.06373 R27 2.06574 0.00000 0.00001 0.00000 0.00001 2.06575 R28 2.06535 0.00000 0.00001 -0.00000 0.00001 2.06536 R29 2.59098 -0.00001 -0.00002 0.00000 -0.00001 2.59096 R30 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77409 0.00000 0.00002 0.00000 0.00002 2.77411 R32 2.70177 -0.00000 -0.00001 -0.00000 -0.00001 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64693 0.00000 0.00002 -0.00000 0.00001 2.64694 R35 2.61629 -0.00001 -0.00001 -0.00000 -0.00001 2.61628 R36 2.05124 0.00000 0.00001 -0.00000 0.00001 2.05125 R37 2.64788 -0.00002 -0.00004 -0.00000 -0.00004 2.64784 R38 2.05003 -0.00000 -0.00001 -0.00000 -0.00001 2.05002 R39 2.64598 -0.00002 -0.00003 -0.00000 -0.00004 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04908 0.00001 0.00002 -0.00000 0.00002 2.04910 R43 2.63420 0.00001 0.00002 -0.00000 0.00002 2.63422 R44 2.63650 0.00001 0.00002 -0.00000 0.00002 2.63652 R45 2.61993 -0.00000 -0.00001 -0.00000 -0.00001 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62817 -0.00000 -0.00001 0.00000 -0.00001 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00001 0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00001 0.00000 -0.00000 2.04923 A1 1.56254 0.00000 0.00002 -0.00000 0.00002 1.56256 A2 1.86332 0.00001 0.00005 0.00000 0.00005 1.86337 A3 1.91549 0.00002 0.00005 -0.00000 0.00005 1.91554 A4 2.10025 -0.00001 -0.00003 0.00000 -0.00003 2.10022 A5 2.26392 -0.00001 -0.00002 0.00000 -0.00002 2.26390 A6 1.78354 -0.00002 -0.00004 0.00000 -0.00003 1.78351 A7 1.78418 -0.00001 -0.00002 -0.00000 -0.00002 1.78416 A8 1.96242 -0.00001 -0.00002 -0.00000 -0.00003 1.96240 A9 2.01401 0.00002 0.00004 -0.00000 0.00003 2.01405 A10 2.12029 -0.00001 -0.00001 0.00000 -0.00000 2.12029 A11 2.14885 -0.00001 -0.00003 -0.00000 -0.00003 2.14882 A12 1.92748 -0.00001 -0.00003 0.00000 -0.00003 1.92745 A13 2.14413 0.00001 0.00004 -0.00000 0.00003 2.14417 A14 2.21157 0.00000 -0.00001 -0.00000 -0.00001 2.21156 A15 1.95205 0.00001 0.00004 -0.00000 0.00004 1.95209 A16 1.91230 -0.00000 0.00005 0.00000 0.00005 1.91235 A17 1.85496 -0.00001 -0.00006 -0.00000 -0.00006 1.85490 A18 1.92670 -0.00000 0.00001 0.00000 0.00001 1.92671 A19 1.91592 -0.00000 -0.00003 -0.00000 -0.00003 1.91590 A20 1.90001 0.00000 -0.00002 -0.00000 -0.00002 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00001 1.92009 A22 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86853 -0.00001 -0.00005 -0.00000 -0.00005 1.86848 A24 1.91603 0.00001 0.00007 -0.00000 0.00007 1.91610 A25 1.90542 -0.00000 0.00001 0.00000 0.00001 1.90543 A26 1.92637 -0.00000 -0.00003 -0.00000 -0.00003 1.92634 A27 1.93713 -0.00001 -0.00003 -0.00000 -0.00003 1.93710 A28 1.92199 0.00000 -0.00001 -0.00001 -0.00001 1.92198 A29 1.88704 0.00001 0.00006 0.00000 0.00007 1.88710 A30 1.91510 0.00000 0.00003 0.00000 0.00003 1.91513 A31 1.90905 -0.00000 -0.00004 -0.00000 -0.00005 1.90901 A32 1.89276 -0.00000 -0.00001 0.00000 -0.00001 1.89275 A33 1.91511 0.00000 0.00004 -0.00000 0.00004 1.91514 A34 1.93203 -0.00000 -0.00001 -0.00000 -0.00002 1.93201 A35 1.92708 -0.00000 -0.00001 0.00000 -0.00001 1.92707 A36 1.90126 -0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89360 -0.00000 -0.00001 0.00000 -0.00001 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 0.00000 -0.00000 1.98236 A40 2.13998 0.00001 0.00005 0.00000 0.00005 2.14003 A41 2.16079 -0.00001 -0.00005 -0.00000 -0.00005 2.16074 A42 1.92788 -0.00000 -0.00001 -0.00000 -0.00001 1.92787 A43 2.11159 0.00000 0.00001 -0.00000 0.00001 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00001 2.24339 A45 1.98947 0.00001 0.00002 0.00000 0.00003 1.98950 A46 2.08478 -0.00000 -0.00001 -0.00000 -0.00001 2.08478 A47 2.20885 -0.00001 -0.00002 -0.00000 -0.00002 2.20883 A48 2.11809 -0.00000 -0.00001 0.00000 -0.00001 2.11808 A49 2.09055 0.00000 0.00001 -0.00000 0.00001 2.09056 A50 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10878 -0.00000 -0.00001 0.00000 -0.00001 2.10877 A52 2.09637 -0.00000 -0.00002 0.00000 -0.00002 2.09636 A53 2.07782 0.00000 0.00003 -0.00000 0.00003 2.07784 A54 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212 A55 2.10269 -0.00000 -0.00002 -0.00000 -0.00002 2.10267 A56 2.08834 -0.00000 0.00001 -0.00000 0.00001 2.08835 A57 2.09466 -0.00000 -0.00000 0.00000 -0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09832 A59 2.09019 0.00000 0.00001 -0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00001 0.00000 0.00001 2.09315 A61 2.08875 0.00000 0.00001 0.00000 0.00001 2.08876 A62 2.10129 -0.00000 -0.00002 -0.00000 -0.00002 2.10127 A63 2.10753 -0.00000 -0.00001 0.00000 -0.00001 2.10752 A64 2.07929 -0.00000 -0.00002 -0.00000 -0.00002 2.07927 A65 2.09635 0.00001 0.00003 -0.00000 0.00003 2.09638 A66 2.09860 -0.00001 -0.00002 0.00000 -0.00001 2.09859 A67 2.13778 0.00001 0.00001 -0.00000 0.00001 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09383 -0.00000 -0.00001 0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10435 0.00000 0.00001 0.00000 0.00001 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07585 0.00000 0.00001 -0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 -0.00000 2.13375 A75 2.06558 0.00000 0.00001 -0.00000 0.00001 2.06559 A76 2.09427 -0.00000 -0.00001 0.00000 -0.00000 2.09427 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08118 0.00000 0.00000 -0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05298 0.00000 0.00001 -0.00000 0.00001 2.05299 A83 2.14573 -0.00000 -0.00001 0.00000 -0.00001 2.14572 A84 3.13965 -0.00000 -0.00002 0.00001 -0.00002 3.13963 A85 3.14478 -0.00001 -0.00022 0.00000 -0.00022 3.14457 D1 -0.00066 0.00000 0.00011 0.00000 0.00011 -0.00055 D2 3.13020 0.00000 0.00005 0.00001 0.00006 3.13026 D3 0.00790 -0.00000 -0.00005 0.00000 -0.00005 0.00785 D4 -3.10847 -0.00000 -0.00005 0.00000 -0.00005 -3.10852 D5 1.17142 0.00001 0.00027 0.00000 0.00027 1.17169 D6 -0.94588 -0.00000 0.00018 -0.00000 0.00018 -0.94570 D7 -3.04331 0.00000 0.00025 0.00000 0.00025 -3.04306 D8 0.00979 -0.00000 -0.00004 -0.00000 -0.00004 0.00975 D9 3.06974 -0.00000 -0.00008 -0.00000 -0.00008 3.06965 D10 -0.01217 0.00000 0.00002 0.00000 0.00002 -0.01215 D11 3.13147 0.00000 0.00002 0.00001 0.00003 3.13150 D12 -3.06214 0.00000 0.00007 0.00000 0.00007 -3.06206 D13 0.08151 0.00000 0.00007 0.00001 0.00008 0.08159 D14 -1.59763 -0.00000 -0.00023 0.00001 -0.00022 -1.59785 D15 2.54328 -0.00000 -0.00030 0.00000 -0.00030 2.54298 D16 0.49307 -0.00000 -0.00028 0.00000 -0.00028 0.49280 D17 1.44401 0.00000 -0.00028 0.00001 -0.00027 1.44374 D18 -0.69826 -0.00000 -0.00036 0.00000 -0.00035 -0.69861 D19 -2.74847 0.00000 -0.00033 0.00001 -0.00033 -2.74879 D20 -0.00466 0.00000 0.00005 0.00000 0.00005 -0.00461 D21 3.12958 0.00000 0.00007 0.00000 0.00007 3.12965 D22 -0.00230 -0.00000 -0.00003 -0.00000 -0.00003 -0.00233 D23 -3.13640 -0.00000 -0.00005 -0.00000 -0.00005 -3.13646 D24 0.00853 -0.00000 0.00001 -0.00000 0.00000 0.00853 D25 -3.13522 0.00000 0.00000 -0.00001 -0.00000 -3.13522 D26 -0.00684 -0.00001 -0.00013 -0.00000 -0.00014 -0.00698 D27 -3.13755 -0.00000 -0.00008 -0.00001 -0.00009 -3.13765 D28 0.01328 0.00000 0.00009 0.00000 0.00010 0.01338 D29 -3.14102 0.00000 0.00015 0.00000 0.00016 -3.14087 D30 0.88569 -0.00001 -0.00001 -0.00002 -0.00003 0.88566 D31 3.00943 -0.00000 0.00004 -0.00002 0.00002 3.00945 D32 -1.15993 0.00000 0.00005 -0.00002 0.00003 -1.15990 D33 3.01975 -0.00000 0.00009 -0.00002 0.00008 3.01983 D34 -1.13970 0.00000 0.00014 -0.00001 0.00013 -1.13957 D35 0.97413 0.00001 0.00015 -0.00002 0.00013 0.97427 D36 -1.16884 -0.00000 0.00006 -0.00001 0.00004 -1.16880 D37 0.95489 0.00000 0.00011 -0.00001 0.00009 0.95499 D38 3.06872 0.00000 0.00012 -0.00001 0.00010 3.06882 D39 -1.01889 0.00000 -0.00003 0.00001 -0.00002 -1.01890 D40 1.10532 0.00000 -0.00002 0.00001 -0.00001 1.10531 D41 -3.11271 0.00001 0.00000 0.00001 0.00002 -3.11269 D42 -3.13859 -0.00000 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-0.00009 0.00001 -0.00008 3.07719 D61 -1.10692 0.00000 -0.00008 0.00001 -0.00007 -1.10699 D62 0.99089 0.00000 -0.00010 0.00001 -0.00009 0.99080 D63 2.36193 0.00001 -0.00005 -0.00002 -0.00008 2.36185 D64 -0.79150 0.00000 -0.00011 -0.00001 -0.00013 -0.79163 D65 -1.78401 -0.00000 -0.00007 -0.00003 -0.00010 -1.78412 D66 1.34574 -0.00000 -0.00014 -0.00002 -0.00015 1.34559 D67 0.30029 -0.00000 -0.00012 -0.00003 -0.00014 0.30015 D68 -2.85314 -0.00000 -0.00018 -0.00002 -0.00020 -2.85333 D69 -0.01350 0.00000 -0.00001 -0.00000 -0.00001 -0.01351 D70 -3.14131 -0.00000 -0.00007 -0.00000 -0.00007 -3.14139 D71 3.10045 -0.00000 -0.00001 -0.00001 -0.00001 3.10044 D72 -0.02736 -0.00000 -0.00007 -0.00000 -0.00008 -0.02744 D73 2.87453 -0.00000 0.00008 -0.00001 0.00007 2.87460 D74 -0.26760 0.00000 0.00019 -0.00000 0.00018 -0.26742 D75 -0.28152 -0.00000 0.00015 -0.00001 0.00014 -0.28139 D76 2.85954 0.00000 0.00026 -0.00001 0.00025 2.85979 D77 3.12858 0.00000 0.00009 0.00001 0.00011 3.12869 D78 -0.03528 0.00000 0.00012 0.00001 0.00013 -0.03515 D79 -0.01248 -0.00000 -0.00001 0.00000 -0.00001 -0.01249 D80 3.10684 -0.00000 0.00001 0.00000 0.00001 3.10686 D81 -3.13171 -0.00000 -0.00017 -0.00001 -0.00018 -3.13189 D82 0.00366 0.00000 -0.00001 -0.00001 -0.00002 0.00364 D83 0.00936 -0.00000 -0.00007 -0.00000 -0.00007 0.00929 D84 -3.13845 0.00000 0.00010 -0.00000 0.00009 -3.13836 D85 0.00640 0.00000 0.00007 -0.00000 0.00007 0.00648 D86 3.13768 0.00000 0.00002 -0.00000 0.00002 3.13770 D87 -3.11315 0.00000 0.00005 -0.00000 0.00005 -3.11310 D88 0.01812 -0.00000 -0.00000 -0.00000 -0.00000 0.01812 D89 3.14142 -0.00000 -0.00014 -0.00001 -0.00014 3.14127 D90 0.00294 -0.00000 -0.00006 -0.00000 -0.00006 0.00287 D91 0.01005 -0.00000 -0.00009 -0.00000 -0.00009 0.00997 D92 -3.12843 0.00000 -0.00001 -0.00000 -0.00001 -3.12843 D93 3.13870 0.00000 0.00006 0.00001 0.00007 3.13877 D94 -0.00096 0.00000 0.00002 0.00000 0.00003 -0.00093 D95 -0.00601 -0.00000 -0.00002 0.00000 -0.00001 -0.00603 D96 3.13751 -0.00000 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-0.00161 0.00000 0.00001 -0.00000 0.00001 -0.00159 D115 -0.00104 -0.00000 -0.00003 -0.00001 -0.00004 -0.00107 D116 3.13833 0.00000 0.00001 -0.00001 0.00000 3.13833 D117 -0.00049 0.00000 0.00003 0.00000 0.00003 -0.00046 D118 3.14116 0.00000 0.00004 -0.00000 0.00004 3.14120 D119 -3.13981 -0.00000 -0.00001 0.00000 -0.00001 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13379 -0.00000 0.00002 -0.00000 0.00001 3.13380 D122 0.00101 0.00000 0.00001 0.00001 0.00002 0.00103 D123 -0.00786 -0.00000 0.00001 -0.00000 0.00000 -0.00786 D124 -3.14064 0.00000 0.00000 0.00001 0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001505 0.000006 NO RMS Displacement 0.000219 0.000004 NO Predicted change in Energy=-1.741105D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989593 7.932640 6.655185 2 9 0 -2.048453 10.786331 2.831786 3 9 0 2.369578 9.510053 -0.033309 4 8 0 1.063259 8.401866 4.432471 5 7 0 1.116164 11.122831 5.115053 6 7 0 2.082067 10.826785 6.007282 7 7 0 2.796609 12.409250 4.554802 8 7 0 -0.504008 7.371637 6.474175 9 7 0 3.790336 4.335409 11.992565 10 6 0 3.063919 11.625407 5.630484 11 6 0 1.562605 12.059144 4.254262 12 6 0 -0.124542 10.393507 5.118206 13 6 0 -0.076255 9.167882 4.167954 14 6 0 -1.366546 8.305741 4.350767 15 6 0 -1.345552 7.084260 3.427064 16 6 0 -1.491309 7.859258 5.778579 17 6 0 -2.204458 7.262010 8.025254 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001856 4.798005 11.275762 20 6 0 0.115777 6.469316 8.673840 21 6 0 -0.119572 6.404950 10.053562 22 6 0 0.820872 5.856408 10.908800 23 6 0 2.028330 5.364754 10.395357 24 6 0 2.278117 5.434462 9.019408 25 6 0 1.329003 5.981849 8.171424 26 6 0 0.036604 9.654010 2.730894 27 6 0 1.163758 9.344265 1.971466 28 6 0 1.277951 9.821950 0.674976 29 6 0 0.301306 10.612541 0.089006 30 6 0 -0.827809 10.929823 0.836437 31 6 0 -0.939404 10.449649 2.130139 32 1 0 4.007954 11.647152 6.157356 33 1 0 0.960239 12.445484 3.443399 34 1 0 0.944309 8.018632 5.319622 35 1 0 -2.230678 8.930547 4.106715 36 1 0 -2.751820 7.052538 8.932887 37 1 0 -1.038897 6.806116 10.468494 38 1 0 0.634297 5.812721 11.976569 39 1 0 3.215049 5.056913 8.623792 40 1 0 1.516989 6.032265 7.104699 41 1 0 1.949467 8.739794 2.406810 42 1 0 0.429788 10.968724 -0.926757 43 1 0 -1.624432 11.544375 0.431900 44 1 0 -0.941866 11.060920 4.837145 45 1 0 -0.279912 10.058419 6.145530 46 1 0 -0.449795 6.490519 3.621300 47 1 0 -2.227591 6.459944 3.592031 48 1 0 -1.333201 7.398130 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862887 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646100 4.234456 4.783067 0.000000 5 N 5.422783 3.916802 5.538748 2.805774 0.000000 6 N 5.875167 5.210240 6.189118 3.065653 1.347844 7 N 7.611292 5.392334 5.444122 4.367904 2.189211 8 N 2.554530 5.226131 7.428167 2.772410 4.306231 9 N 9.348536 12.634307 13.168794 9.007111 10.025990 10 C 7.164604 5.888387 6.085670 3.978579 2.076536 11 C 6.596588 4.084511 5.052953 3.695508 1.347943 12 C 4.077583 3.013877 5.791307 2.418210 1.439193 13 C 4.024883 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987579 5.884651 2.433079 3.831968 15 C 3.720670 3.814938 5.626797 2.923919 5.021893 16 C 1.737434 4.190674 7.170050 2.938069 4.229668 17 C 1.715597 6.278318 9.534985 4.988521 5.865300 18 C 2.543125 6.299275 8.794429 4.084576 5.260349 19 C 8.189819 11.518090 12.267773 7.973494 9.028488 20 C 3.982412 7.579584 9.494216 4.756226 5.943142 21 C 4.703172 8.664359 10.843547 6.081401 6.940773 22 C 6.076482 9.888140 11.639475 6.962827 7.835172 23 C 6.764797 10.159787 11.227512 6.761023 7.865692 24 C 6.291201 9.254641 9.928268 5.596549 6.996547 25 C 4.975423 7.937379 8.991588 4.461712 5.984681 26 C 5.246050 2.374825 3.619987 2.348882 3.001183 27 C 6.417182 3.624639 2.345338 2.637187 3.612160 28 C 7.585797 4.080052 1.338132 4.022623 4.629551 29 C 7.818350 3.615856 2.346953 4.932884 5.117181 30 C 6.893057 2.343497 3.604925 4.785202 4.703491 31 C 5.569080 1.354863 4.063583 3.674889 3.686224 32 H 7.937953 6.962793 6.750986 4.709388 3.118294 33 H 6.803125 3.489855 4.763454 4.164099 2.137323 34 H 4.155322 4.775574 5.736689 0.973682 3.115676 35 H 2.840153 2.258890 6.215946 3.351962 4.126041 36 H 2.453374 7.187445 10.614178 6.052212 6.790026 37 H 4.428950 8.670676 11.367359 6.587796 7.206778 38 H 6.778183 10.749930 12.685371 7.987559 8.689642 39 H 7.116375 9.699382 9.771933 5.778069 7.315185 40 H 4.911494 7.319242 7.985804 3.600234 5.480257 41 H 6.564640 4.511350 2.593063 2.236707 3.702409 42 H 8.854141 4.505729 2.586262 5.975898 6.082624 43 H 7.323767 2.552230 4.506329 5.753574 5.442471 44 H 4.157474 2.306816 6.090334 3.354826 2.077632 45 H 3.481530 3.826028 6.745261 2.735479 2.035654 46 H 4.211264 4.651133 5.515670 2.569159 5.112909 47 H 3.483159 4.396327 6.601531 3.912428 5.936566 48 H 4.615685 3.492190 4.898569 3.310919 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340947 6.321044 0.000000 9 N 8.993318 11.022464 7.623168 0.000000 10 C 1.320533 1.357555 5.615735 9.702981 0.000000 11 C 2.204909 1.317445 5.583155 11.157965 2.082320 12 C 2.418121 3.593573 3.333819 9.964118 3.456341 13 C 3.285337 4.348501 2.954340 9.976365 4.247249 14 C 4.581772 5.849126 2.474951 10.037631 5.682155 15 C 5.693205 6.839942 3.174219 10.358635 6.702277 16 C 4.650541 6.370737 1.302456 8.884082 5.912353 17 C 5.929092 7.971749 2.304212 7.761578 7.247755 18 C 5.119834 7.256054 1.376536 6.859499 6.414665 19 C 8.059099 10.156007 6.478418 1.161681 8.859257 20 C 5.473971 7.709484 2.456998 5.391649 6.673742 21 C 6.385313 8.648242 3.727504 4.830126 7.546616 22 C 7.093669 9.338981 4.870023 3.507948 8.134693 23 C 7.006559 9.182987 5.080943 2.591387 7.935505 24 C 6.179684 8.297542 4.239231 3.512034 7.101415 25 C 5.359480 7.519661 2.858687 4.834257 6.427757 26 C 4.036587 4.305300 4.417425 11.320626 4.632350 27 C 4.396472 4.328274 5.191059 11.506953 4.711967 28 C 5.485415 4.904436 6.542944 12.825835 5.567692 29 C 6.184093 5.421995 7.205718 13.902174 6.274226 30 C 5.934275 5.399198 6.674550 13.757643 6.213877 31 C 4.929884 4.865883 5.341758 12.530835 5.446230 32 H 2.098706 2.148565 6.224002 9.357276 1.081327 33 H 3.232983 2.146807 6.088805 12.119035 3.143459 34 H 3.106943 4.826333 1.961942 8.135980 4.195022 35 H 5.080123 6.129908 3.319105 10.934100 6.133262 36 H 6.794893 8.868317 3.346603 7.716490 8.101841 37 H 6.768206 9.004330 4.069460 5.634596 7.966493 38 H 7.929014 10.162303 5.831149 3.484722 8.942214 39 H 6.435930 8.413598 4.879568 3.492871 7.219962 40 H 4.950864 6.986081 2.505176 5.651430 5.987449 41 H 4.163713 4.335484 4.943162 10.708599 4.467755 42 H 7.129590 6.142022 8.281594 14.906476 7.096991 43 H 6.733346 6.106712 7.428067 14.660760 7.000891 44 H 3.250878 3.984207 4.059852 10.900746 4.122420 45 H 2.487658 4.185905 2.716067 9.138248 3.728529 46 H 5.559356 6.814832 2.986336 9.628151 6.538355 47 H 6.593625 7.846257 3.479752 10.549789 7.670553 48 H 6.047744 6.848021 4.177154 11.314937 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411929 2.954075 2.511770 1.501186 2.480220 17 C 7.171028 4.752184 4.800037 3.910668 4.681097 18 C 6.593315 4.336877 4.250170 3.666146 4.352801 19 C 10.202795 8.888167 8.893341 8.907452 9.258994 20 C 7.271324 5.300902 5.255677 4.925311 5.481085 21 C 8.272334 6.345578 6.502004 6.139204 6.773106 22 C 9.127265 7.416877 7.563710 7.334291 7.885264 23 C 9.096417 7.600760 7.594315 7.530714 7.930756 24 C 8.191763 6.751614 6.558818 6.582098 6.864919 25 C 7.234103 5.558567 5.305971 5.221482 5.556753 26 C 3.230170 2.504413 1.521249 2.531926 2.999771 27 C 3.569426 3.558454 2.528498 3.625196 3.677366 28 C 4.230526 4.694247 3.802969 4.775322 4.685264 29 C 4.586164 5.051948 4.343663 5.125004 5.128698 30 C 4.320992 4.372157 3.842951 4.418886 4.665593 31 C 3.655465 3.097692 2.557468 3.116085 3.629438 32 H 3.125897 4.441732 5.175448 6.581341 7.545496 33 H 1.081482 2.862226 3.513115 4.834741 5.836066 34 H 4.224100 2.612096 1.920590 2.522134 3.114208 35 H 4.919237 2.756660 2.168322 1.093923 2.157348 36 H 8.097524 5.711082 5.859857 4.948265 5.682665 37 H 8.542763 6.506228 6.797163 6.307361 7.053590 38 H 9.975649 8.282306 8.528567 8.268698 8.867392 39 H 8.417517 7.205640 6.898350 7.057240 7.205220 40 H 6.667108 5.065690 4.582029 4.589946 4.777638 41 H 3.818484 3.793145 2.718168 3.868245 3.826076 42 H 5.414356 6.097518 5.427263 6.178232 6.098905 43 H 5.003264 5.053279 4.690700 5.090459 5.379722 44 H 2.758365 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954828 4.192831 2.758012 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226899 5.739583 10.265879 6.742933 27 C 4.873267 7.233879 6.554316 10.517461 7.367863 28 C 6.129252 8.526843 7.908903 11.857003 8.750578 29 C 6.570029 8.971563 8.541871 12.893615 9.534155 30 C 5.856053 8.187008 7.939920 12.698229 9.067047 31 C 4.508419 6.820102 6.580717 11.450635 7.731525 32 H 6.688311 7.830235 6.908311 8.609363 6.949224 33 H 5.700581 7.607700 7.159498 11.135440 7.986564 34 H 2.483601 4.219911 3.197896 7.076831 3.786505 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864517 5.076599 4.648539 2.669478 3.407052 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148631 41 H 4.897255 7.141838 6.286034 9.762352 6.913259 42 H 7.636813 10.040790 9.621039 13.913833 10.607295 43 H 6.494981 8.736939 8.632566 13.583276 9.834333 44 H 3.382133 5.117606 4.973209 9.809833 6.076319 45 H 2.537408 3.880353 3.478101 8.047436 4.408013 46 H 2.758995 4.803004 4.190970 8.565587 5.084140 47 H 2.698367 4.505254 4.412775 9.441868 5.596091 48 H 3.433131 5.713482 5.405731 10.231509 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012631 9.050691 9.006036 7.897745 6.689875 27 C 8.695216 9.599930 9.356598 8.136451 7.054971 28 C 10.079030 10.984790 10.719864 9.480503 8.422928 29 C 10.824664 11.830414 11.693706 10.510584 9.371497 30 C 10.292301 11.397815 11.423680 10.334736 9.106937 31 C 8.933776 10.062869 10.147780 9.108599 7.848824 32 H 7.726421 8.140420 7.832502 7.055580 6.582470 33 H 9.019329 9.958291 9.980344 9.054453 8.016782 34 H 5.113316 5.994110 5.829344 4.705889 3.525514 35 H 6.797088 8.064159 8.390534 7.529037 6.155324 36 H 2.933259 4.254302 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258646 9.048286 8.672600 7.399979 6.420437 42 H 11.903665 12.898416 12.733816 11.531286 10.414144 43 H 11.011570 12.169549 12.280100 11.238604 9.978211 44 H 7.040258 8.188967 8.494827 7.714703 6.486233 45 H 5.352220 6.446500 6.739399 6.015286 4.828175 46 H 6.441302 7.424578 7.300432 6.139734 4.911873 47 H 6.796922 7.949371 8.099232 7.128074 5.817969 48 H 7.831939 8.930475 8.926182 7.808729 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560073 6.390679 7.185718 7.225741 33 H 3.025408 3.438833 3.827276 3.878896 3.505795 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031457 4.988177 5.038059 4.081649 36 H 7.280638 8.309341 9.596968 10.010467 9.180831 37 H 8.314906 9.137471 10.506000 11.136372 10.479791 38 H 10.029718 10.623286 12.008922 12.824325 12.346052 39 H 8.121703 8.175734 9.467925 10.592331 10.558346 40 H 5.868453 6.119166 7.467274 8.466213 8.293084 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877119 4.928626 4.004480 45 H 3.453037 4.474037 5.692962 6.109530 5.407957 46 H 3.322210 3.670064 4.771201 5.480175 5.254119 47 H 4.008765 4.737804 5.665785 5.992543 5.434381 48 H 2.662391 3.192074 3.949800 4.272444 3.887362 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052320 4.158300 0.000000 34 H 4.430691 4.822228 4.808065 0.000000 35 H 2.807475 7.106730 4.793405 3.518988 0.000000 36 H 7.816815 8.631836 8.543871 5.258363 5.204848 37 H 9.100187 8.215367 9.227729 5.649263 6.812179 38 H 10.996810 8.904234 10.812713 7.019764 8.936639 39 H 9.407902 7.081191 9.301162 4.984534 8.066286 40 H 7.091784 6.215249 7.405705 2.731321 5.606510 41 H 3.368342 5.172687 3.973063 3.164632 4.516600 42 H 3.389504 7.965437 4.643325 6.927122 6.047155 43 H 2.133472 8.032134 4.069601 6.551269 4.550153 44 H 2.775165 5.156291 2.734511 3.611919 2.594813 45 H 4.087953 4.572746 3.812816 2.518247 3.038808 46 H 4.258872 7.272824 6.122210 2.676370 3.059560 47 H 4.440079 8.507058 6.783144 3.933831 2.523646 48 H 3.086972 7.800563 5.644996 3.769891 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812501 10.093449 7.335951 5.439477 42 H 11.075727 12.220314 13.896834 11.572388 9.489726 43 H 9.680619 11.114277 13.085606 11.515851 9.207503 44 H 6.009839 7.058673 8.999958 8.225979 6.039465 45 H 4.786963 5.462742 7.270677 6.585711 4.512069 46 H 5.816197 6.879732 8.452525 6.364844 4.026451 47 H 5.399141 6.987028 8.883117 7.543834 5.152050 48 H 6.713358 8.115236 9.923418 8.071548 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925580 4.483950 0.000000 45 H 4.548288 7.165861 6.054863 1.776249 0.000000 46 H 3.505807 6.443043 6.090443 4.754890 4.373843 47 H 4.904108 6.914492 6.016782 4.936839 4.823156 48 H 3.546361 5.176240 4.590443 4.427820 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084314239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710160439 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000047 -0.000068 0.000141 Rot= 1.000000 0.000003 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000808 -0.000000677 2 9 -0.000000048 -0.000000348 -0.000000247 3 9 0.000000765 0.000000851 0.000000421 4 8 0.000000144 0.000000235 0.000000181 5 7 -0.000000437 0.000000351 0.000000193 6 7 -0.000000576 0.000000256 0.000000540 7 7 -0.000000968 0.000000630 0.000000631 8 7 -0.000000234 -0.000000246 -0.000000347 9 7 -0.000000050 0.000000212 0.000000443 10 6 -0.000000605 0.000000574 0.000000831 11 6 -0.000000624 0.000000417 0.000000380 12 6 -0.000000529 -0.000000085 0.000000130 13 6 0.000000045 -0.000000102 0.000000004 14 6 0.000000213 -0.000000224 -0.000000276 15 6 0.000000661 -0.000000210 -0.000000431 16 6 0.000000361 -0.000000435 -0.000000330 17 6 -0.000000094 -0.000000803 -0.000000543 18 6 0.000000029 -0.000000410 -0.000000220 19 6 -0.000000420 0.000000317 0.000000030 20 6 -0.000000045 -0.000000291 -0.000000229 21 6 -0.000000321 -0.000000434 -0.000000332 22 6 -0.000000366 -0.000000274 -0.000000118 23 6 -0.000000095 -0.000000005 0.000000078 24 6 0.000000003 0.000000202 0.000000086 25 6 0.000000028 0.000000027 0.000000059 26 6 0.000000188 0.000000152 0.000000019 27 6 0.000000381 0.000000460 0.000000211 28 6 0.000000555 0.000000565 0.000000236 29 6 0.000000461 0.000000422 0.000000162 30 6 0.000000268 0.000000070 0.000000018 31 6 0.000000264 -0.000000106 -0.000000186 32 1 -0.000000755 0.000000773 0.000000921 33 1 -0.000000446 0.000000207 0.000000489 34 1 0.000000131 0.000000189 0.000000001 35 1 0.000000219 -0.000000520 -0.000000406 36 1 -0.000000302 -0.000000950 -0.000000613 37 1 -0.000000523 -0.000000673 -0.000000353 38 1 -0.000000552 -0.000000392 -0.000000122 39 1 0.000000190 0.000000427 0.000000260 40 1 0.000000266 0.000000133 0.000000084 41 1 0.000000501 0.000000572 0.000000302 42 1 0.000000584 0.000000477 0.000000207 43 1 0.000000247 -0.000000104 -0.000000113 44 1 -0.000000395 -0.000000294 -0.000000001 45 1 -0.000000438 -0.000000117 -0.000000101 46 1 0.000000781 -0.000000054 -0.000000296 47 1 0.000000803 -0.000000450 -0.000000607 48 1 0.000000801 -0.000000189 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000968 RMS 0.000000413 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 0.000000046 Search for a local minimum. Step number 86 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 26 27 28 29 30 31 33 35 36 37 38 39 40 41 43 44 45 46 47 48 49 51 52 53 54 55 56 59 61 62 63 64 65 66 67 68 69 72 73 74 75 76 78 79 80 81 82 83 84 85 86 DE= -1.71D-08 DEPred=-1.74D-08 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 1 0 0 Eigenvalues --- 0.00061 0.00122 0.00268 0.00284 0.00387 Eigenvalues --- 0.00754 0.00815 0.00891 0.01250 0.01535 Eigenvalues --- 0.01583 0.01786 0.01865 0.01993 0.02043 Eigenvalues --- 0.02093 0.02099 0.02123 0.02139 0.02162 Eigenvalues --- 0.02192 0.02204 0.02217 0.02235 0.02242 Eigenvalues --- 0.02252 0.02277 0.02291 0.02311 0.02362 Eigenvalues --- 0.02490 0.02623 0.03233 0.03835 0.04342 Eigenvalues --- 0.04885 0.04958 0.05037 0.05218 0.05400 Eigenvalues --- 0.05631 0.05739 0.06159 0.06389 0.06894 Eigenvalues --- 0.07445 0.08210 0.08922 0.09495 0.11792 Eigenvalues --- 0.12252 0.14319 0.14736 0.15037 0.15072 Eigenvalues --- 0.15580 0.15727 0.15867 0.15908 0.15961 Eigenvalues --- 0.15991 0.16006 0.16019 0.16983 0.17483 Eigenvalues --- 0.18383 0.18876 0.19657 0.20063 0.20533 Eigenvalues --- 0.21506 0.22072 0.22487 0.22763 0.23157 Eigenvalues --- 0.23550 0.23600 0.23766 0.24368 0.24629 Eigenvalues --- 0.25013 0.25109 0.25559 0.25828 0.26033 Eigenvalues --- 0.27028 0.27643 0.28511 0.29179 0.31023 Eigenvalues --- 0.31942 0.33187 0.33433 0.33810 0.34294 Eigenvalues --- 0.34529 0.34660 0.34749 0.35040 0.35134 Eigenvalues --- 0.35184 0.35458 0.35516 0.35576 0.35631 Eigenvalues --- 0.35873 0.36106 0.36869 0.37174 0.37303 Eigenvalues --- 0.38259 0.39101 0.40096 0.41378 0.42197 Eigenvalues --- 0.42756 0.43209 0.45077 0.45677 0.46177 Eigenvalues --- 0.46831 0.47053 0.47395 0.47892 0.48081 Eigenvalues --- 0.49067 0.50044 0.50731 0.51566 0.52928 Eigenvalues --- 0.53886 0.54774 0.56222 0.58605 0.61628 Eigenvalues --- 0.67315 0.72416 1.24757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.69985710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.00797 -0.00797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21156 0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 -0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 -0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 0.00000 1.91514 A34 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 -0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 -0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 -0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 -0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 -0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 -0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 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0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.734011D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932666 6.655189 2 9 0 -2.048462 10.786311 2.831783 3 9 0 2.369589 9.510081 -0.033302 4 8 0 1.063262 8.401867 4.432472 5 7 0 1.116154 11.122831 5.115056 6 7 0 2.082053 10.826788 6.007290 7 7 0 2.796598 12.409250 4.554810 8 7 0 -0.504010 7.371626 6.474169 9 7 0 3.790338 4.335404 11.992556 10 6 0 3.063905 11.625412 5.630495 11 6 0 1.562598 12.059141 4.254264 12 6 0 -0.124550 10.393502 5.118205 13 6 0 -0.076255 9.167878 4.167952 14 6 0 -1.366544 8.305733 4.350762 15 6 0 -1.345539 7.084248 3.427063 16 6 0 -1.491308 7.859256 5.778575 17 6 0 -2.204452 7.262033 8.025259 18 6 0 -0.879869 7.033831 7.754588 19 6 0 3.001855 4.797998 11.275755 20 6 0 0.115777 6.469317 8.673837 21 6 0 -0.119557 6.404980 10.053564 22 6 0 0.820887 5.856436 10.908800 23 6 0 2.028329 5.364748 10.395352 24 6 0 2.278100 5.434425 9.019399 25 6 0 1.328987 5.981815 8.171415 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163764 9.344275 1.971468 28 6 0 1.277958 9.821966 0.674981 29 6 0 0.301309 10.612551 0.089010 30 6 0 -0.827812 10.929821 0.836439 31 6 0 -0.939408 10.449641 2.130138 32 1 0 4.007938 11.647160 6.157372 33 1 0 0.960236 12.445477 3.443396 34 1 0 0.944310 8.018629 5.319622 35 1 0 -2.230677 8.930533 4.106704 36 1 0 -2.751812 7.052574 8.932897 37 1 0 -1.038869 6.806172 10.468498 38 1 0 0.634323 5.812772 11.976572 39 1 0 3.215020 5.056850 8.623778 40 1 0 1.516962 6.032209 7.104687 41 1 0 1.949476 8.739809 2.406813 42 1 0 0.429792 10.968739 -0.926750 43 1 0 -1.624439 11.544367 0.431901 44 1 0 -0.941876 11.060912 4.837144 45 1 0 -0.279920 10.058413 6.145528 46 1 0 -0.449784 6.490508 3.621310 47 1 0 -2.227579 6.459933 3.592023 48 1 0 -1.333177 7.398114 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862863 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646094 4.234454 4.783071 0.000000 5 N 5.422754 3.916806 5.538741 2.805774 0.000000 6 N 5.875137 5.210243 6.189115 3.065653 1.347845 7 N 7.611263 5.392343 5.444106 4.367899 2.189211 8 N 2.554529 5.226124 7.428172 2.772411 4.306235 9 N 9.348537 12.634300 13.168791 9.007105 10.025989 10 C 7.164574 5.888394 6.085663 3.978577 2.076536 11 C 6.596560 4.084519 5.052936 3.695504 1.347943 12 C 4.077556 3.013878 5.791303 2.418210 1.439193 13 C 4.024872 2.879978 4.873376 1.398299 2.478041 14 C 2.843208 2.987570 5.884655 2.433079 3.831968 15 C 3.720686 3.814935 5.626808 2.923916 5.021892 16 C 1.737434 4.190663 7.170053 2.938068 4.229662 17 C 1.715597 6.278300 9.534987 4.988516 5.865276 18 C 2.543125 6.299263 8.794431 4.084572 5.260338 19 C 8.189819 11.518084 12.267773 7.973490 9.028489 20 C 3.982412 7.579575 9.494218 4.756222 5.943137 21 C 4.703173 8.664343 10.843540 6.081388 6.940746 22 C 6.076482 9.888126 11.639467 6.962815 7.835151 23 C 6.764798 10.159781 11.227514 6.761019 7.865692 24 C 6.291201 9.254642 9.928279 5.596556 6.996569 25 C 4.975422 7.937381 8.991601 4.461721 5.984704 26 C 5.246041 2.374825 3.619987 2.348883 3.001183 27 C 6.417179 3.624639 2.345338 2.637190 3.612156 28 C 7.585794 4.080052 1.338132 4.022626 4.629546 29 C 7.818343 3.615857 2.346952 4.932886 5.117176 30 C 6.893044 2.343497 3.604925 4.785203 4.703490 31 C 5.569065 1.354863 4.063583 3.674889 3.686225 32 H 7.937923 6.962800 6.750980 4.709387 3.118294 33 H 6.803100 3.489866 4.763430 4.164093 2.137322 34 H 4.155317 4.775572 5.736693 0.973681 3.115678 35 H 2.840151 2.258879 6.215945 3.351962 4.126042 36 H 2.453375 7.187425 10.614179 6.052206 6.789997 37 H 4.428951 8.670652 11.367344 6.587777 7.206734 38 H 6.778184 10.749911 12.685358 7.987542 8.689608 39 H 7.116374 9.699390 9.771952 5.778083 7.315224 40 H 4.911492 7.319251 7.985828 3.600257 5.480303 41 H 6.564641 4.511350 2.593063 2.236711 3.702405 42 H 8.854134 4.505729 2.586262 5.975900 6.082620 43 H 7.323751 2.552230 4.506329 5.753574 5.442470 44 H 4.157442 2.306818 6.090331 3.354826 2.077632 45 H 3.481500 3.826027 6.745258 2.735478 2.035653 46 H 4.211274 4.651133 5.515693 2.569160 5.112911 47 H 3.483186 4.396316 6.601541 3.912429 5.936565 48 H 4.615702 3.492193 4.898574 3.310911 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340949 6.321045 0.000000 9 N 8.993315 11.022459 7.623167 0.000000 10 C 1.320533 1.357555 5.615736 9.702976 0.000000 11 C 2.204910 1.317445 5.583157 11.157962 2.082321 12 C 2.418120 3.593573 3.333821 9.964116 3.456341 13 C 3.285337 4.348499 2.954341 9.976360 4.247248 14 C 4.581770 5.849123 2.474950 10.037627 5.682153 15 C 5.693203 6.839939 3.174210 10.358622 6.702274 16 C 4.650534 6.370729 1.302456 8.884080 5.912345 17 C 5.929064 7.971723 2.304212 7.761579 7.247727 18 C 5.119820 7.256041 1.376535 6.859498 6.414650 19 C 8.059099 10.156004 6.478417 1.161681 8.859255 20 C 5.473963 7.709475 2.456998 5.391649 6.673732 21 C 6.385280 8.648209 3.727503 4.830126 7.546580 22 C 7.093641 9.338952 4.870022 3.507949 8.134662 23 C 7.006558 9.182983 5.080943 2.591387 7.935502 24 C 6.179710 8.297565 4.239231 3.512033 7.101442 25 C 5.359506 7.519684 2.858688 4.834257 6.427783 26 C 4.036588 4.305298 4.417425 11.320621 4.632350 27 C 4.396470 4.328265 5.191062 11.506949 4.711964 28 C 5.485413 4.904425 6.542947 12.825831 5.567688 29 C 6.184091 5.421989 7.205719 13.902170 6.274224 30 C 5.934276 5.399198 6.674548 13.757638 6.213879 31 C 4.929885 4.865885 5.341756 12.530830 5.446233 32 H 2.098706 2.148565 6.224003 9.357270 1.081328 33 H 3.232983 2.146807 6.088806 12.119031 3.143459 34 H 3.106944 4.826330 1.961943 8.135974 4.195022 35 H 5.080123 6.129908 3.319106 10.934098 6.133263 36 H 6.794859 8.868285 3.346603 7.716492 8.101806 37 H 6.768153 9.004278 4.069457 5.634598 7.966436 38 H 7.928972 10.162259 5.831146 3.484724 8.942166 39 H 6.435977 8.413642 4.879568 3.492870 7.220012 40 H 4.950919 6.986129 2.505178 5.651429 5.987503 41 H 4.163711 4.335471 4.943167 10.708596 4.467749 42 H 7.129588 6.142015 8.281595 14.906471 7.096989 43 H 6.733347 6.106715 7.428064 14.660754 7.000895 44 H 3.250877 3.984209 4.059853 10.900745 4.122421 45 H 2.487655 4.185904 2.716071 9.138247 3.728527 46 H 5.559354 6.814832 2.986321 9.628129 6.538354 47 H 6.593623 7.846254 3.479747 10.549782 7.670551 48 H 6.047740 6.848016 4.177145 11.314919 6.911483 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324559 1.551602 0.000000 14 C 4.762064 2.547606 1.562549 0.000000 15 C 5.821604 3.911769 2.549806 1.531563 0.000000 16 C 5.411922 2.954069 2.511767 1.501186 2.480221 17 C 7.171004 4.752163 4.800029 3.910668 4.681105 18 C 6.593303 4.336867 4.250165 3.666145 4.352800 19 C 10.202794 8.888167 8.893339 8.907449 9.258982 20 C 7.271317 5.300897 5.255673 4.925310 5.481079 21 C 8.272306 6.345557 6.501992 6.139200 6.773105 22 C 9.127242 7.416861 7.563699 7.334288 7.885260 23 C 9.096415 7.600759 7.594312 7.530712 7.930745 24 C 8.191783 6.751629 6.558825 6.582097 6.864903 25 C 7.234123 5.558583 5.305979 5.221482 5.556737 26 C 3.230166 2.504412 1.521249 2.531926 2.999773 27 C 3.569415 3.558452 2.528498 3.625198 3.677373 28 C 4.230513 4.694244 3.802969 4.775324 4.685273 29 C 4.586154 5.051944 4.343663 5.125005 5.128706 30 C 4.320989 4.372154 3.842950 4.418884 4.665598 31 C 3.655466 3.097691 2.557467 3.116081 3.629439 32 H 3.125898 4.441732 5.175448 6.581339 7.545493 33 H 1.081481 2.862227 3.513111 4.834739 5.836064 34 H 4.224098 2.612098 1.920590 2.522134 3.114202 35 H 4.919237 2.756662 2.168322 1.093923 2.157348 36 H 8.097496 5.711057 5.859847 4.948266 5.682677 37 H 8.542718 6.506194 6.797144 6.307357 7.053594 38 H 9.975613 8.282281 8.528551 8.268694 8.867390 39 H 8.417555 7.205666 6.898364 7.057239 7.205199 40 H 6.667151 5.065723 4.582048 4.589947 4.777616 41 H 3.818470 3.793143 2.718169 3.868249 3.826084 42 H 5.414345 6.097514 5.427263 6.178233 6.098914 43 H 5.003264 5.053276 4.690699 5.090455 5.379725 44 H 2.758369 1.091995 2.186480 2.829827 4.238529 45 H 3.312803 1.091704 2.178380 2.733829 4.167883 46 H 5.954828 4.192831 2.758015 2.160460 1.092079 47 H 6.793757 4.714333 3.506117 2.173487 1.093150 48 H 5.798507 4.234340 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032383 2.501763 3.717440 1.401131 22 C 5.973001 4.409443 3.771987 2.451850 2.422368 23 C 6.318626 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481840 3.719790 1.400701 26 C 3.852794 6.226892 5.739578 10.265876 6.742930 27 C 4.873269 7.233878 6.554316 10.517460 7.367863 28 C 6.129253 8.526841 7.908903 11.857002 8.750578 29 C 6.570028 8.971558 8.541868 12.893613 9.534153 30 C 5.856049 8.186998 7.939914 12.698225 9.067043 31 C 4.508413 6.820090 6.580710 11.450631 7.731520 32 H 6.688304 7.830205 6.908296 8.609359 6.949213 33 H 5.700575 7.607680 7.159488 11.135439 7.986558 34 H 2.483600 4.219906 3.197892 7.076827 3.786501 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491325 1.080408 2.211997 6.608841 2.937748 37 H 4.827946 2.745143 2.728080 4.583871 2.160437 38 H 6.864515 5.076601 4.648538 2.669478 3.407051 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761164 4.026020 2.677763 4.596303 2.148631 41 H 4.897259 7.141840 6.286036 9.762352 6.913261 42 H 7.636812 10.040786 9.621037 13.913831 10.607294 43 H 6.494975 8.736926 8.632558 13.583272 9.834327 44 H 3.382125 5.117582 4.973198 9.809833 6.076313 45 H 2.537401 3.880328 3.478089 8.047437 4.408007 46 H 2.758992 4.803007 4.190962 8.565567 5.084126 47 H 2.698372 4.505272 4.412780 9.441861 5.596091 48 H 3.433133 5.713491 5.405729 10.231493 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012619 9.050680 9.006034 7.897752 6.689883 27 C 8.695207 9.599921 9.356598 8.136461 7.054982 28 C 10.079021 10.984781 10.719863 9.480512 8.422939 29 C 10.824653 11.830404 11.693705 10.510592 9.371506 30 C 10.292288 11.397803 11.423677 10.334742 9.106943 31 C 8.933762 10.062857 10.147776 9.108604 7.848829 32 H 7.726381 8.140384 7.832497 7.055608 6.582497 33 H 9.019305 9.958270 9.980342 9.054470 8.016799 34 H 5.113304 5.994099 5.829341 4.705896 3.525523 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933263 4.254306 5.276104 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048279 8.672601 7.399990 6.420450 42 H 11.903654 12.898406 12.733815 11.531295 10.414153 43 H 11.011556 12.169536 12.280096 11.238609 9.978216 44 H 7.040237 8.188951 8.494826 7.714717 6.486247 45 H 5.352198 6.446483 6.739399 6.015302 4.828193 46 H 6.441293 7.424565 7.300413 6.139709 4.911848 47 H 6.796932 7.949376 8.099227 7.128058 5.817954 48 H 7.831936 8.930468 8.926167 7.808709 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560071 6.390676 7.185717 7.225744 33 H 3.025401 3.438816 3.827256 3.878880 3.505789 34 H 3.193730 3.607718 4.993600 5.873771 5.631552 35 H 2.748971 4.031457 4.988176 5.038056 4.081644 36 H 7.280630 8.309339 9.596966 10.010460 9.180819 37 H 8.314887 9.137455 10.505984 11.136354 10.479771 38 H 10.029702 10.623272 12.008908 12.824309 12.346035 39 H 8.121716 8.175750 9.467942 10.592346 10.558358 40 H 5.868471 6.119188 7.467296 8.466231 8.293099 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948755 4.877116 4.928622 4.004477 45 H 3.453037 4.474035 5.692959 6.109526 5.407954 46 H 3.322220 3.670081 4.771222 5.480194 5.254132 47 H 4.008765 4.737809 5.665791 5.992547 5.434381 48 H 2.662391 3.192075 3.949805 4.272452 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052319 4.158301 0.000000 34 H 4.430691 4.822227 4.808062 0.000000 35 H 2.807468 7.106730 4.793405 3.518989 0.000000 36 H 7.816802 8.631799 8.543846 5.258358 5.204849 37 H 9.100166 8.215305 9.227689 5.649246 6.812176 38 H 10.996792 8.904180 10.812681 7.019749 8.936637 39 H 9.407913 7.081247 9.301194 4.984547 8.066288 40 H 7.091798 6.215307 7.405741 2.731346 5.606513 41 H 3.368342 5.172683 3.973044 3.164635 4.516602 42 H 3.389504 7.965437 4.643308 6.927124 6.047151 43 H 2.133472 8.032139 4.069600 6.551268 4.550146 44 H 2.775165 5.156292 2.734517 3.611920 2.594815 45 H 4.087951 4.572743 3.812818 2.518248 3.038811 46 H 4.258880 7.272823 6.122211 2.676363 3.059560 47 H 4.440075 8.507057 6.783141 3.933829 2.523643 48 H 3.086976 7.800557 5.644992 3.769881 2.476797 36 37 38 39 40 36 H 0.000000 37 H 2.313646 0.000000 38 H 4.718790 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754568 4.294941 4.956053 2.478379 0.000000 41 H 8.218189 8.812487 10.093436 7.335969 5.439502 42 H 11.075721 12.220296 13.896818 11.572404 9.489745 43 H 9.680604 11.114255 13.085588 11.515863 9.207516 44 H 6.009811 7.058638 8.999933 8.226004 6.039494 45 H 4.786934 5.462705 7.270651 6.585739 4.512104 46 H 5.816202 6.879728 8.452515 6.364814 4.026418 47 H 5.399164 6.987047 8.883128 7.543811 5.152023 48 H 6.713371 8.115237 9.923413 8.071523 5.684142 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925576 4.483948 0.000000 45 H 4.548287 7.165857 6.054860 1.776249 0.000000 46 H 3.505825 6.443063 6.090454 4.754892 4.373840 47 H 4.904116 6.914497 6.016779 4.936838 4.823155 48 H 3.546359 5.176249 4.590451 4.427824 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735363 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5094866215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4720712107 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000001045 -0.000000505 2 9 0.000000007 -0.000000182 -0.000000419 3 9 0.000000771 0.000000811 0.000000423 4 8 0.000000298 0.000000411 -0.000000295 5 7 -0.000000287 -0.000000343 0.000000341 6 7 -0.000000615 0.000000791 0.000000643 7 7 -0.000000637 0.000000565 0.000000754 8 7 0.000000473 -0.000000312 -0.000000018 9 7 -0.000000183 0.000000097 0.000000485 10 6 -0.000000856 0.000000454 0.000000475 11 6 -0.000000546 0.000000599 0.000000706 12 6 -0.000000306 0.000000164 -0.000000120 13 6 0.000000002 -0.000000122 -0.000000038 14 6 0.000000223 -0.000000664 -0.000000168 15 6 0.000000691 -0.000000317 -0.000000356 16 6 -0.000000184 -0.000000297 -0.000000526 17 6 0.000000087 -0.000000503 -0.000000721 18 6 -0.000000375 -0.000000741 -0.000000172 19 6 -0.000000047 0.000000445 0.000000049 20 6 0.000000009 -0.000000386 -0.000000225 21 6 -0.000000355 -0.000000381 -0.000000362 22 6 -0.000000487 -0.000000290 -0.000000021 23 6 -0.000000257 -0.000000049 0.000000028 24 6 -0.000000018 0.000000241 -0.000000101 25 6 0.000000069 0.000000107 0.000000149 26 6 0.000000297 0.000000211 0.000000017 27 6 0.000000450 0.000000362 0.000000345 28 6 0.000000600 0.000000620 0.000000197 29 6 0.000000303 0.000000361 0.000000189 30 6 0.000000272 0.000000030 0.000000003 31 6 0.000000109 0.000000047 -0.000000229 32 1 -0.000000893 0.000000799 0.000000811 33 1 -0.000000552 0.000000314 0.000000380 34 1 0.000000016 0.000000098 0.000000219 35 1 0.000000187 -0.000000468 -0.000000409 36 1 -0.000000247 -0.000000912 -0.000000681 37 1 -0.000000515 -0.000000646 -0.000000379 38 1 -0.000000556 -0.000000430 -0.000000094 39 1 0.000000220 0.000000419 0.000000301 40 1 0.000000265 0.000000135 0.000000079 41 1 0.000000554 0.000000542 0.000000348 42 1 0.000000620 0.000000501 0.000000198 43 1 0.000000225 -0.000000046 -0.000000137 44 1 -0.000000462 -0.000000239 -0.000000114 45 1 -0.000000478 -0.000000222 0.000000166 46 1 0.000000735 0.000000005 -0.000000316 47 1 0.000000831 -0.000000428 -0.000000610 48 1 0.000000760 -0.000000105 -0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001045 RMS 0.000000429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000110 Search for a local minimum. Step number 87 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= 2.50D-11 DEPred=-3.73D-12 R=-6.70D+00 Trust test=-6.70D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 1 0 0 Eigenvalues --- 0.00159 0.00288 0.00300 0.00376 0.00572 Eigenvalues --- 0.00780 0.00876 0.00978 0.01381 0.01481 Eigenvalues --- 0.01704 0.01867 0.01954 0.01998 0.02080 Eigenvalues --- 0.02095 0.02106 0.02137 0.02147 0.02152 Eigenvalues --- 0.02196 0.02207 0.02219 0.02235 0.02251 Eigenvalues --- 0.02273 0.02282 0.02310 0.02366 0.02497 Eigenvalues --- 0.02561 0.03256 0.03391 0.03904 0.04653 Eigenvalues --- 0.04899 0.05007 0.05241 0.05444 0.05581 Eigenvalues --- 0.05610 0.05821 0.06267 0.06632 0.06982 Eigenvalues --- 0.07531 0.08154 0.08500 0.09517 0.11112 Eigenvalues --- 0.12096 0.14620 0.14738 0.14904 0.15040 Eigenvalues --- 0.15570 0.15772 0.15832 0.15908 0.15969 Eigenvalues --- 0.15998 0.16008 0.16042 0.16843 0.18320 Eigenvalues --- 0.19024 0.19374 0.19748 0.20228 0.20932 Eigenvalues --- 0.21616 0.22072 0.22475 0.22828 0.22886 Eigenvalues --- 0.23419 0.23525 0.24002 0.24379 0.24644 Eigenvalues --- 0.24915 0.25117 0.25349 0.25982 0.26131 Eigenvalues --- 0.26933 0.28682 0.29300 0.30158 0.31578 Eigenvalues --- 0.32502 0.33019 0.33548 0.34117 0.34332 Eigenvalues --- 0.34597 0.34622 0.34869 0.35134 0.35324 Eigenvalues --- 0.35463 0.35508 0.35543 0.35688 0.35721 Eigenvalues --- 0.35965 0.36111 0.36702 0.36933 0.37559 Eigenvalues --- 0.38707 0.39124 0.39647 0.41287 0.41936 Eigenvalues --- 0.42960 0.43552 0.45212 0.45786 0.46282 Eigenvalues --- 0.46839 0.47212 0.47701 0.47823 0.48803 Eigenvalues --- 0.49205 0.50249 0.51243 0.51620 0.52209 Eigenvalues --- 0.53172 0.55419 0.56227 0.57676 0.61676 Eigenvalues --- 0.62016 0.65901 1.25391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-9.86303784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59439215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.250294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932647 6.655187 2 9 0 -2.048454 10.786327 2.831785 3 9 0 2.369582 9.510059 -0.033306 4 8 0 1.063259 8.401863 4.432470 5 7 0 1.116163 11.122829 5.115052 6 7 0 2.082065 10.826785 6.007282 7 7 0 2.796604 12.409252 4.554804 8 7 0 -0.504009 7.371633 6.474173 9 7 0 3.790339 4.335411 11.992562 10 6 0 3.063916 11.625410 5.630486 11 6 0 1.562602 12.059144 4.254263 12 6 0 -0.124544 10.393504 5.118205 13 6 0 -0.076256 9.167879 4.167953 14 6 0 -1.366547 8.305739 4.350766 15 6 0 -1.345552 7.084257 3.427064 16 6 0 -1.491309 7.859257 5.778579 17 6 0 -2.204456 7.262015 8.025256 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001857 4.798007 11.275760 20 6 0 0.115777 6.469316 8.673839 21 6 0 -0.119569 6.404956 10.053562 22 6 0 0.820876 5.856414 10.908800 23 6 0 2.028331 5.364754 10.395356 24 6 0 2.278113 5.434455 9.019405 25 6 0 1.328999 5.981841 8.171421 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163760 9.344265 1.971467 28 6 0 1.277954 9.821953 0.674978 29 6 0 0.301310 10.612545 0.089008 30 6 0 -0.827807 10.929824 0.836439 31 6 0 -0.939403 10.449648 2.130138 32 1 0 4.007950 11.647157 6.157359 33 1 0 0.960236 12.445483 3.443400 34 1 0 0.944307 8.018628 5.319622 35 1 0 -2.230679 8.930544 4.106713 36 1 0 -2.751818 7.052547 8.932890 37 1 0 -1.038892 6.806127 10.468494 38 1 0 0.634303 5.812733 11.976569 39 1 0 3.215043 5.056901 8.623789 40 1 0 1.516983 6.032253 7.104696 41 1 0 1.949468 8.739794 2.406811 42 1 0 0.429794 10.968730 -0.926753 43 1 0 -1.624430 11.544376 0.431901 44 1 0 -0.941867 11.060916 4.837146 45 1 0 -0.279912 10.058415 6.145529 46 1 0 -0.449796 6.490516 3.621300 47 1 0 -2.227591 6.459940 3.592031 48 1 0 -1.333201 7.398125 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422776 3.916802 5.538744 2.805775 0.000000 6 N 5.875161 5.210241 6.189114 3.065655 1.347844 7 N 7.611285 5.392334 5.444119 4.367908 2.189211 8 N 2.554530 5.226130 7.428168 2.772410 4.306233 9 N 9.348536 12.634305 13.168790 9.007107 10.025986 10 C 7.164598 5.888388 6.085667 3.978583 2.076536 11 C 6.596581 4.084511 5.052950 3.695511 1.347943 12 C 4.077577 3.013878 5.791305 2.418210 1.439193 13 C 4.024880 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720673 3.814938 5.626802 2.923918 5.021894 16 C 1.737434 4.190673 7.170051 2.938068 4.229667 17 C 1.715597 6.278316 9.534985 4.988519 5.865294 18 C 2.543125 6.299274 8.794429 4.084575 5.260347 19 C 8.189818 11.518087 12.267770 7.973491 9.028485 20 C 3.982412 7.579583 9.494215 4.756224 5.943141 21 C 4.703171 8.664357 10.843544 6.081398 6.940767 22 C 6.076481 9.888138 11.639471 6.962823 7.835166 23 C 6.764797 10.159785 11.227510 6.761021 7.865690 24 C 6.291201 9.254640 9.928268 5.596549 6.996550 25 C 4.975423 7.937379 8.991589 4.461713 5.984684 26 C 5.246048 2.374825 3.619987 2.348882 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612158 28 C 7.585798 4.080052 1.338132 4.022623 4.629548 29 C 7.818350 3.615856 2.346953 4.932884 5.117177 30 C 6.893056 2.343497 3.604925 4.785202 4.703488 31 C 5.569078 1.354863 4.063583 3.674889 3.686223 32 H 7.937948 6.962794 6.750983 4.709393 3.118294 33 H 6.803117 3.489854 4.763450 4.164100 2.137322 34 H 4.155320 4.775574 5.736690 0.973682 3.115678 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187442 10.614178 6.052210 6.790019 37 H 4.428949 8.670671 11.367355 6.587792 7.206769 38 H 6.778183 10.749926 12.685366 7.987555 8.689633 39 H 7.116375 9.699383 9.771934 5.778070 7.315190 40 H 4.911493 7.319243 7.985808 3.600237 5.480265 41 H 6.564640 4.511351 2.593063 2.236707 3.702408 42 H 8.854141 4.505729 2.586262 5.975898 6.082620 43 H 7.323765 2.552230 4.506329 5.753573 5.442467 44 H 4.157465 2.306817 6.090333 3.354826 2.077632 45 H 3.481523 3.826029 6.745259 2.735479 2.035654 46 H 4.211268 4.651133 5.515675 2.569159 5.112910 47 H 3.483164 4.396326 6.601537 3.912428 5.936566 48 H 4.615688 3.492191 4.898575 3.310919 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340949 6.321047 0.000000 9 N 8.993314 11.022462 7.623167 0.000000 10 C 1.320533 1.357555 5.615738 9.702978 0.000000 11 C 2.204910 1.317445 5.583157 11.157962 2.082320 12 C 2.418122 3.593573 3.333819 9.964114 3.456342 13 C 3.285339 4.348503 2.954340 9.976362 4.247251 14 C 4.581773 5.849127 2.474951 10.037630 5.682156 15 C 5.693207 6.839944 3.174217 10.358633 6.702279 16 C 4.650541 6.370736 1.302456 8.884080 5.912353 17 C 5.929086 7.971743 2.304212 7.761578 7.247750 18 C 5.119832 7.256052 1.376535 6.859498 6.414664 19 C 8.059097 10.156005 6.478417 1.161681 8.859255 20 C 5.473970 7.709483 2.456998 5.391649 6.673742 21 C 6.385307 8.648236 3.727504 4.830126 7.546610 22 C 7.093663 9.338975 4.870023 3.507948 8.134687 23 C 7.006558 9.182986 5.080943 2.591387 7.935504 24 C 6.179688 8.297548 4.239230 3.512034 7.101421 25 C 5.359485 7.519667 2.858687 4.834257 6.427764 26 C 4.036587 4.305301 4.417425 11.320622 4.632351 27 C 4.396471 4.328274 5.191059 11.506949 4.711967 28 C 5.485412 4.904433 6.542945 12.825830 5.567690 29 C 6.184089 5.421991 7.205719 13.902170 6.274222 30 C 5.934273 5.399195 6.674550 13.757639 6.213874 31 C 4.929883 4.865882 5.341758 12.530832 5.446229 32 H 2.098706 2.148565 6.224006 9.357274 1.081327 33 H 3.232983 2.146807 6.088806 12.119031 3.143459 34 H 3.106946 4.826337 1.961941 8.135977 4.195027 35 H 5.080123 6.129907 3.319105 10.934098 6.133263 36 H 6.794886 8.868309 3.346603 7.716491 8.101834 37 H 6.768196 9.004320 4.069459 5.634597 7.966483 38 H 7.929005 10.162294 5.831148 3.484723 8.942204 39 H 6.435938 8.413607 4.879567 3.492871 7.219972 40 H 4.950876 6.986093 2.505176 5.651430 5.987462 41 H 4.163713 4.335486 4.943162 10.708595 4.467756 42 H 7.129586 6.142016 8.281595 14.906471 7.096986 43 H 6.733343 6.106707 7.428067 14.660756 7.000888 44 H 3.250878 3.984206 4.059851 10.900742 4.122420 45 H 2.487658 4.185904 2.716068 9.138244 3.728529 46 H 5.559358 6.814835 2.986334 9.628148 6.538358 47 H 6.593626 7.846259 3.479750 10.549788 7.670555 48 H 6.047746 6.848025 4.177153 11.314935 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480220 17 C 7.171022 4.752178 4.800035 3.910668 4.681099 18 C 6.593312 4.336874 4.250169 3.666146 4.352801 19 C 10.202793 8.888164 8.893339 8.907450 9.258992 20 C 7.271322 5.300900 5.255675 4.925311 5.481084 21 C 8.272328 6.345572 6.502001 6.139203 6.773106 22 C 9.127260 7.416872 7.563707 7.334290 7.885264 23 C 9.096415 7.600757 7.594312 7.530713 7.930755 24 C 8.191767 6.751614 6.558818 6.582098 6.864917 25 C 7.234107 5.558568 5.305971 5.221482 5.556750 26 C 3.230171 2.504412 1.521249 2.531927 2.999772 27 C 3.569426 3.558453 2.528498 3.625197 3.677369 28 C 4.230523 4.694245 3.802969 4.775324 4.685269 29 C 4.586159 5.051946 4.343663 5.125006 5.128703 30 C 4.320988 4.372156 3.842951 4.418887 4.665596 31 C 3.655464 3.097692 2.557469 3.116085 3.629439 32 H 3.125898 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862226 3.513116 4.834740 5.836066 34 H 4.224102 2.612096 1.920590 2.522134 3.114207 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097517 5.711076 5.859854 4.948265 5.682668 37 H 8.542753 6.506220 6.797158 6.307360 7.053591 38 H 9.975640 8.282299 8.528563 8.268697 8.867392 39 H 8.417524 7.205642 6.898351 7.057239 7.205217 40 H 6.667118 5.065695 4.582031 4.589946 4.777635 41 H 3.818485 3.793144 2.718168 3.868246 3.826079 42 H 5.414350 6.097516 5.427263 6.178234 6.098911 43 H 5.003259 5.053277 4.690700 5.090460 5.379725 44 H 2.758365 1.091994 2.186480 2.829827 4.238527 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954830 4.192831 2.758012 2.160460 1.092079 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798513 4.234340 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739581 10.265876 6.742932 27 C 4.873268 7.233879 6.554316 10.517458 7.367862 28 C 6.129252 8.526843 7.908903 11.857000 8.750578 29 C 6.570030 8.971563 8.541870 12.893612 9.534154 30 C 5.856054 8.187007 7.939919 12.698226 9.067046 31 C 4.508419 6.820100 6.580716 11.450632 7.731524 32 H 6.688312 7.830230 6.908311 8.609362 6.949225 33 H 5.700579 7.607694 7.159495 11.135438 7.986562 34 H 2.483600 4.219909 3.197894 7.076828 3.786503 35 H 2.118834 4.259067 4.327727 9.790430 5.694043 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745139 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172371 5.881474 4.629477 2.673093 3.406299 40 H 3.761163 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286033 9.762349 6.913258 42 H 7.636814 10.040790 9.621039 13.913830 10.607295 43 H 6.494981 8.736937 8.632565 13.583273 9.834332 44 H 3.382130 5.117599 4.973206 9.809830 6.076316 45 H 2.537406 3.880347 3.478097 8.047433 4.408010 46 H 2.758995 4.803007 4.190970 8.565585 5.084139 47 H 2.698368 4.505257 4.412775 9.441866 5.596090 48 H 3.433132 5.713483 5.405731 10.231507 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006034 7.897745 6.689876 27 C 8.695213 9.599927 9.356596 8.136451 7.054972 28 C 10.079027 10.984787 10.719862 9.480503 8.422929 29 C 10.824661 11.830411 11.693704 10.510584 9.371498 30 C 10.292298 11.397811 11.423678 10.334736 9.106938 31 C 8.933773 10.062866 10.147778 9.108599 7.848824 32 H 7.726415 8.140414 7.832502 7.055587 6.582479 33 H 9.019323 9.958285 9.980342 9.054455 8.016784 34 H 5.113313 5.994107 5.829342 4.705889 3.525514 35 H 6.797087 8.064158 8.390533 7.529036 6.155323 36 H 2.933259 4.254303 5.276104 5.284497 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048283 8.672598 7.399978 6.420437 42 H 11.903662 12.898412 12.733814 11.531286 10.414145 43 H 11.011567 12.169545 12.280098 11.238604 9.978212 44 H 7.040252 8.188962 8.494824 7.714703 6.486234 45 H 5.352214 6.446495 6.739396 6.015286 4.828177 46 H 6.441302 7.424577 7.300430 6.139731 4.911870 47 H 6.796923 7.949371 8.099230 7.128070 5.817966 48 H 7.831939 8.930475 8.926180 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560074 6.390676 7.185714 7.225739 33 H 3.025408 3.438831 3.827272 3.878890 3.505790 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314902 9.137467 10.505996 11.136368 10.479787 38 H 10.029714 10.623282 12.008918 12.824321 12.346048 39 H 8.121704 8.175734 9.467926 10.592332 10.558346 40 H 5.868456 6.119169 7.467277 8.466216 8.293087 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670067 4.771206 5.480180 5.254122 47 H 4.008766 4.737807 5.665790 5.992548 5.434386 48 H 2.662393 3.192078 3.949806 4.272450 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430691 4.822233 4.808066 0.000000 35 H 2.807475 7.106731 4.793403 3.518987 0.000000 36 H 7.816813 8.631829 8.543863 5.258361 5.204848 37 H 9.100183 8.215356 9.227719 5.649259 6.812178 38 H 10.996806 8.904224 10.812705 7.019760 8.936638 39 H 9.407902 7.081204 9.301168 4.984535 8.066285 40 H 7.091786 6.215264 7.405712 2.731324 5.606510 41 H 3.368342 5.172689 3.973063 3.164632 4.516601 42 H 3.389503 7.965432 4.643319 6.927122 6.047156 43 H 2.133472 8.032131 4.069596 6.551268 4.550154 44 H 2.775165 5.156291 2.734510 3.611918 2.594812 45 H 4.087952 4.572746 3.812815 2.518247 3.038808 46 H 4.258873 7.272829 6.122211 2.676368 3.059560 47 H 4.440081 8.507061 6.783144 3.933830 2.523646 48 H 3.086975 7.800567 5.644997 3.769890 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812497 10.093444 7.335952 5.439480 42 H 11.075726 12.220310 13.896829 11.572389 9.489729 43 H 9.680617 11.114273 13.085602 11.515852 9.207506 44 H 6.009831 7.058664 8.999951 8.225981 6.039469 45 H 4.786955 5.462734 7.270670 6.585713 4.512074 46 H 5.816200 6.879732 8.452525 6.364840 4.026446 47 H 5.399146 6.987031 8.883118 7.543829 5.152044 48 H 6.713361 8.115236 9.923417 8.071545 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925579 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505810 6.443048 6.090446 4.754890 4.373843 47 H 4.904111 6.914499 6.016786 4.936838 4.823155 48 H 3.546365 5.176246 4.590447 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086694109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712540277 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000002 -0.000008 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000000813 -0.000000653 2 9 0.000000027 -0.000000370 -0.000000288 3 9 0.000000781 0.000000852 0.000000411 4 8 0.000000213 0.000000250 0.000000122 5 7 -0.000000435 0.000000171 0.000000385 6 7 -0.000000681 0.000000366 0.000000420 7 7 -0.000000683 0.000000665 0.000000668 8 7 0.000000047 -0.000000244 -0.000000238 9 7 -0.000000214 0.000000315 0.000000334 10 6 -0.000000851 0.000000593 0.000000689 11 6 -0.000000562 0.000000272 0.000000528 12 6 -0.000000334 -0.000000017 0.000000061 13 6 0.000000109 0.000000066 -0.000000099 14 6 0.000000214 -0.000000348 -0.000000254 15 6 0.000000697 -0.000000284 -0.000000431 16 6 0.000000016 -0.000000456 -0.000000367 17 6 -0.000000133 -0.000000708 -0.000000551 18 6 -0.000000019 -0.000000521 -0.000000323 19 6 0.000000016 0.000000043 0.000000354 20 6 -0.000000123 -0.000000289 -0.000000160 21 6 -0.000000329 -0.000000414 -0.000000338 22 6 -0.000000553 -0.000000181 -0.000000058 23 6 -0.000000226 0.000000055 0.000000044 24 6 0.000000064 0.000000189 -0.000000073 25 6 0.000000014 0.000000083 -0.000000008 26 6 0.000000324 0.000000136 -0.000000043 27 6 0.000000385 0.000000451 0.000000253 28 6 0.000000567 0.000000515 0.000000345 29 6 0.000000488 0.000000377 0.000000118 30 6 0.000000243 0.000000073 -0.000000006 31 6 0.000000112 -0.000000093 0.000000000 32 1 -0.000000807 0.000000781 0.000000872 33 1 -0.000000503 0.000000291 0.000000404 34 1 0.000000138 0.000000137 0.000000064 35 1 0.000000140 -0.000000486 -0.000000442 36 1 -0.000000317 -0.000000932 -0.000000624 37 1 -0.000000469 -0.000000666 -0.000000344 38 1 -0.000000522 -0.000000403 -0.000000078 39 1 0.000000273 0.000000368 0.000000266 40 1 0.000000269 0.000000112 0.000000053 41 1 0.000000470 0.000000608 0.000000277 42 1 0.000000596 0.000000507 0.000000149 43 1 0.000000188 -0.000000048 -0.000000153 44 1 -0.000000477 -0.000000251 -0.000000045 45 1 -0.000000446 -0.000000162 0.000000013 46 1 0.000000741 -0.000000022 -0.000000295 47 1 0.000000824 -0.000000414 -0.000000615 48 1 0.000000796 -0.000000155 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000932 RMS 0.000000408 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 0.000000042 Search for a local minimum. Step number 88 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 25 27 29 30 31 35 36 38 39 40 41 43 44 45 46 47 48 49 51 52 53 54 55 56 59 60 61 62 63 64 65 66 67 68 69 71 72 73 75 76 78 79 80 81 82 83 84 85 86 87 88 DE= -3.46D-11 DEPred=-1.25D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00027 0.00238 0.00264 0.00387 Eigenvalues --- 0.00583 0.00678 0.00869 0.01177 0.01323 Eigenvalues --- 0.01553 0.01673 0.01801 0.01848 0.02062 Eigenvalues --- 0.02082 0.02097 0.02140 0.02143 0.02160 Eigenvalues --- 0.02197 0.02200 0.02206 0.02234 0.02242 Eigenvalues --- 0.02251 0.02283 0.02300 0.02374 0.02422 Eigenvalues --- 0.02549 0.02691 0.03024 0.03943 0.04431 Eigenvalues --- 0.04623 0.04892 0.05144 0.05384 0.05639 Eigenvalues --- 0.05690 0.05911 0.06152 0.06498 0.06903 Eigenvalues --- 0.07999 0.08186 0.08477 0.09757 0.10605 Eigenvalues --- 0.12332 0.13865 0.14473 0.14843 0.15160 Eigenvalues --- 0.15208 0.15683 0.15750 0.15879 0.15909 Eigenvalues --- 0.15974 0.15992 0.16035 0.16859 0.17446 Eigenvalues --- 0.17663 0.18591 0.19176 0.19321 0.20583 Eigenvalues --- 0.21075 0.21990 0.22251 0.22461 0.22601 Eigenvalues --- 0.23054 0.23453 0.23716 0.23790 0.24350 Eigenvalues --- 0.24832 0.25066 0.25495 0.25805 0.26549 Eigenvalues --- 0.27161 0.28317 0.29251 0.29790 0.30201 Eigenvalues --- 0.32709 0.33156 0.33268 0.33699 0.34309 Eigenvalues --- 0.34592 0.34688 0.34828 0.34944 0.35179 Eigenvalues --- 0.35280 0.35353 0.35511 0.35592 0.35737 Eigenvalues --- 0.35940 0.36108 0.36573 0.36588 0.37670 Eigenvalues --- 0.38487 0.38712 0.39393 0.41273 0.41583 Eigenvalues --- 0.42845 0.44258 0.44878 0.45830 0.46011 Eigenvalues --- 0.46665 0.46871 0.47757 0.47951 0.48306 Eigenvalues --- 0.48981 0.50603 0.51358 0.51860 0.52534 Eigenvalues --- 0.53755 0.56211 0.58148 0.60166 0.63359 Eigenvalues --- 0.71825 0.75040 1.23399 Eigenvalue 1 is 1.40D-07 Eigenvector: D13 D19 D18 D17 D12 1 0.32776 -0.31308 -0.28289 -0.28013 0.22945 D9 D55 D106 D101 D61 1 -0.19241 0.15906 0.15370 -0.14868 0.14758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.41492931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 0.00001 0.00001 3.28329 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00001 -0.00001 2.64239 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00001 0.00001 2.54707 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00001 0.00001 2.71969 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00001 0.00001 2.56542 R12 2.48961 -0.00000 0.00000 -0.00001 -0.00001 2.48960 R13 2.46128 0.00000 0.00000 -0.00001 -0.00001 2.46127 R14 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00001 0.00001 2.19527 R16 2.04341 0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04369 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06357 0.00000 0.00000 -0.00001 -0.00001 2.06356 R20 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06301 R21 2.95279 0.00000 0.00000 -0.00002 -0.00002 2.95277 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06721 0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00001 -0.00001 2.77409 R32 2.70176 0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00001 -0.00001 2.62816 R49 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04854 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 0.00000 0.00000 -0.00001 -0.00001 2.04922 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00001 -0.00001 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00001 0.00001 2.10024 A5 2.26390 -0.00000 0.00000 -0.00001 -0.00001 2.26389 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00001 0.00001 1.78418 A8 1.96240 0.00000 0.00000 0.00001 0.00001 1.96240 A9 2.01405 0.00000 0.00000 -0.00001 -0.00001 2.01403 A10 2.12029 -0.00000 0.00000 0.00001 0.00001 2.12030 A11 2.14882 -0.00000 0.00000 0.00001 0.00001 2.14883 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21157 -0.00000 0.00000 0.00001 0.00001 2.21158 A15 1.95209 0.00000 0.00000 0.00002 0.00002 1.95211 A16 1.91235 0.00000 0.00000 -0.00001 -0.00001 1.91234 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00001 -0.00001 1.89999 A21 1.92009 0.00000 0.00000 0.00001 0.00001 1.92010 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 -0.00000 0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 -0.00000 0.00000 -0.00001 -0.00001 1.90542 A26 1.92634 0.00000 0.00000 0.00002 0.00002 1.92636 A27 1.93710 0.00000 0.00000 0.00001 0.00001 1.93711 A28 1.92198 -0.00000 0.00000 -0.00002 -0.00002 1.92196 A29 1.88710 -0.00000 0.00000 -0.00001 -0.00001 1.88710 A30 1.91513 0.00000 0.00000 0.00001 0.00001 1.91514 A31 1.90901 -0.00000 0.00000 0.00001 0.00001 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 -0.00000 0.00000 0.00001 0.00001 1.92708 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90125 A37 1.89359 0.00000 0.00000 -0.00001 -0.00001 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 -0.00000 0.00000 0.00001 0.00001 2.16075 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00001 0.00001 2.11160 A44 2.24339 0.00000 0.00000 -0.00001 -0.00001 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 0.00000 0.00000 0.00001 0.00001 2.20884 A48 2.11808 0.00000 0.00000 -0.00001 -0.00001 2.11807 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00001 0.00001 2.07455 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00001 -0.00001 2.09858 A67 2.13779 -0.00000 0.00000 0.00001 0.00001 2.13780 A68 2.04630 0.00000 0.00000 -0.00001 -0.00001 2.04629 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07823 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00001 -0.00001 2.05298 A83 2.14572 0.00000 0.00000 0.00001 0.00001 2.14573 A84 3.13963 -0.00000 0.00000 0.00002 0.00002 3.13966 A85 3.14457 -0.00000 0.00000 0.00001 0.00001 3.14457 D1 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D2 3.13027 0.00000 0.00000 0.00003 0.00003 3.13029 D3 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00002 -0.00002 -3.10854 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 0.00000 0.00000 0.00001 0.00001 -0.94569 D7 -3.04306 -0.00000 0.00000 -0.00001 -0.00001 -3.04307 D8 0.00975 0.00000 0.00000 -0.00002 -0.00002 0.00972 D9 3.06965 0.00000 0.00000 0.00008 0.00008 3.06973 D10 -0.01215 -0.00000 0.00000 0.00002 0.00002 -0.01213 D11 3.13150 0.00000 0.00000 -0.00002 -0.00002 3.13148 D12 -3.06207 -0.00000 0.00000 -0.00010 -0.00010 -3.06216 D13 0.08158 -0.00000 0.00000 -0.00013 -0.00013 0.08145 D14 -1.59785 -0.00000 0.00000 -0.00002 -0.00002 -1.59788 D15 2.54298 -0.00000 0.00000 -0.00002 -0.00002 2.54295 D16 0.49280 -0.00000 0.00000 -0.00001 -0.00001 0.49278 D17 1.44374 -0.00000 0.00000 0.00010 0.00010 1.44385 D18 -0.69861 -0.00000 0.00000 0.00010 0.00010 -0.69851 D19 -2.74879 0.00000 0.00000 0.00011 0.00011 -2.74868 D20 -0.00461 -0.00000 0.00000 0.00002 0.00002 -0.00459 D21 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 0.00000 0.00000 -0.00001 -0.00001 -0.00234 D23 -3.13646 -0.00000 0.00000 0.00001 0.00001 -3.13644 D24 0.00853 0.00000 0.00000 -0.00001 -0.00001 0.00852 D25 -3.13522 -0.00000 0.00000 0.00003 0.00003 -3.13519 D26 -0.00698 -0.00000 0.00000 -0.00003 -0.00003 -0.00701 D27 -3.13765 -0.00000 0.00000 -0.00004 -0.00004 -3.13769 D28 0.01338 -0.00000 0.00000 0.00003 0.00003 0.01341 D29 -3.14087 0.00000 0.00000 0.00004 0.00004 -3.14083 D30 0.88567 -0.00000 0.00000 0.00004 0.00004 0.88571 D31 3.00945 -0.00000 0.00000 0.00004 0.00004 3.00949 D32 -1.15990 0.00000 0.00000 0.00005 0.00005 -1.15985 D33 3.01983 -0.00000 0.00000 0.00004 0.00004 3.01987 D34 -1.13957 -0.00000 0.00000 0.00004 0.00004 -1.13953 D35 0.97427 0.00000 0.00000 0.00005 0.00005 0.97432 D36 -1.16880 -0.00000 0.00000 0.00003 0.00003 -1.16876 D37 0.95499 -0.00000 0.00000 0.00003 0.00003 0.95502 D38 3.06882 0.00000 0.00000 0.00004 0.00004 3.06887 D39 -1.01890 -0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10531 0.00000 0.00000 0.00000 0.00000 1.10532 D41 -3.11269 -0.00000 0.00000 -0.00001 -0.00001 -3.11271 D42 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00000 -1.01444 D44 1.05073 -0.00000 0.00000 -0.00002 -0.00002 1.05072 D45 1.04332 0.00000 0.00000 0.00001 0.00001 1.04333 D46 -3.11565 0.00000 0.00000 0.00001 0.00001 -3.11563 D47 -1.05047 0.00000 0.00000 -0.00000 -0.00000 -1.05047 D48 -0.03800 -0.00000 0.00000 -0.00004 -0.00004 -0.03804 D49 3.13868 -0.00000 0.00000 0.00002 0.00002 3.13870 D50 2.03994 -0.00000 0.00000 -0.00005 -0.00005 2.03989 D51 -1.06657 0.00000 0.00000 0.00001 0.00001 -1.06655 D52 -2.13566 -0.00000 0.00000 -0.00006 -0.00006 -2.13571 D53 1.04102 -0.00000 0.00000 0.00000 0.00000 1.04103 D54 0.99649 0.00000 0.00000 -0.00006 -0.00006 0.99643 D55 3.09549 0.00000 0.00000 -0.00007 -0.00007 3.09542 D56 -1.08990 0.00000 0.00000 -0.00006 -0.00006 -1.08996 D57 -1.13173 0.00000 0.00000 -0.00005 -0.00005 -1.13178 D58 0.96728 0.00000 0.00000 -0.00006 -0.00006 0.96722 D59 3.06507 0.00000 0.00000 -0.00005 -0.00005 3.06502 D60 3.07719 -0.00000 0.00000 -0.00006 -0.00006 3.07713 D61 -1.10699 -0.00000 0.00000 -0.00007 -0.00007 -1.10706 D62 0.99080 -0.00000 0.00000 -0.00006 -0.00006 0.99074 D63 2.36185 -0.00000 0.00000 -0.00006 -0.00006 2.36179 D64 -0.79163 -0.00000 0.00000 -0.00005 -0.00005 -0.79168 D65 -1.78412 -0.00000 0.00000 -0.00005 -0.00005 -1.78417 D66 1.34559 -0.00000 0.00000 -0.00004 -0.00004 1.34554 D67 0.30014 -0.00000 0.00000 -0.00004 -0.00004 0.30011 D68 -2.85334 -0.00000 0.00000 -0.00002 -0.00002 -2.85336 D69 -0.01351 0.00000 0.00000 -0.00002 -0.00002 -0.01353 D70 -3.14139 0.00000 0.00000 -0.00003 -0.00003 -3.14141 D71 3.10044 0.00000 0.00000 0.00000 0.00000 3.10044 D72 -0.02744 -0.00000 0.00000 -0.00001 -0.00001 -0.02744 D73 2.87459 -0.00000 0.00000 -0.00001 -0.00001 2.87459 D74 -0.26742 -0.00000 0.00000 0.00002 0.00002 -0.26740 D75 -0.28139 -0.00000 0.00000 0.00000 0.00000 -0.28139 D76 2.85978 -0.00000 0.00000 0.00002 0.00002 2.85981 D77 3.12869 0.00000 0.00000 0.00004 0.00004 3.12873 D78 -0.03515 -0.00000 0.00000 0.00004 0.00004 -0.03511 D79 -0.01249 0.00000 0.00000 0.00002 0.00002 -0.01247 D80 3.10686 -0.00000 0.00000 0.00002 0.00002 3.10687 D81 -3.13190 0.00000 0.00000 -0.00004 -0.00004 -3.13194 D82 0.00364 -0.00000 0.00000 -0.00002 -0.00002 0.00362 D83 0.00929 0.00000 0.00000 -0.00002 -0.00002 0.00927 D84 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D86 3.13770 -0.00000 0.00000 -0.00002 -0.00002 3.13768 D87 -3.11310 -0.00000 0.00000 0.00000 0.00000 -3.11310 D88 0.01812 0.00000 0.00000 -0.00001 -0.00001 0.01811 D89 3.14127 0.00000 0.00000 -0.00002 -0.00002 3.14125 D90 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D91 0.00996 0.00000 0.00000 -0.00001 -0.00001 0.00995 D92 -3.12843 0.00000 0.00000 -0.00000 -0.00000 -3.12844 D93 3.13877 0.00000 0.00000 0.00003 0.00003 3.13880 D94 -0.00093 0.00000 0.00000 0.00002 0.00002 -0.00092 D95 -0.00603 0.00000 0.00000 0.00002 0.00002 -0.00601 D96 3.13746 0.00000 0.00000 0.00001 0.00001 3.13746 D97 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 -0.00001 -0.00001 -3.13563 D99 3.13955 -0.00000 0.00000 0.00001 0.00001 3.13957 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.10974 0.00000 0.00000 0.00007 0.00007 -3.10967 D102 0.01954 0.00000 0.00000 0.00005 0.00005 0.01959 D103 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00142 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00005 -0.00005 -0.02524 D106 3.10742 -0.00000 0.00000 -0.00007 -0.00007 3.10735 D107 -3.13269 0.00000 0.00000 0.00001 0.00001 -3.13268 D108 -0.00008 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D109 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00001 0.00001 0.01286 D112 -3.12708 0.00000 0.00000 0.00002 0.00002 -3.12706 D113 -3.14100 0.00000 0.00000 -0.00001 -0.00001 -3.14100 D114 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00108 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13832 D117 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D118 3.14120 -0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00002 -0.00002 3.13378 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 -0.00000 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-2.236107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932740 6.655229 2 9 0 -2.048438 10.786298 2.831750 3 9 0 2.369707 9.510137 -0.033219 4 8 0 1.063209 8.401735 4.432441 5 7 0 1.116155 11.122753 5.115025 6 7 0 2.082091 10.826745 6.007242 7 7 0 2.796473 12.409348 4.554838 8 7 0 -0.504055 7.371534 6.474141 9 7 0 3.790453 4.335554 11.992497 10 6 0 3.063878 11.625467 5.630476 11 6 0 1.562500 12.059160 4.254292 12 6 0 -0.124541 10.393402 5.118199 13 6 0 -0.076282 9.167780 4.167936 14 6 0 -1.366590 8.305682 4.350754 15 6 0 -1.345652 7.084200 3.427051 16 6 0 -1.491332 7.859220 5.778570 17 6 0 -2.204447 7.262096 8.025291 18 6 0 -0.879888 7.033811 7.754587 19 6 0 3.001922 4.798112 11.275719 20 6 0 0.115761 6.469292 8.673819 21 6 0 -0.119538 6.405021 10.053554 22 6 0 0.820931 5.856514 10.908789 23 6 0 2.028356 5.364797 10.395324 24 6 0 2.278075 5.434391 9.019356 25 6 0 1.328940 5.981744 8.171380 26 6 0 0.036603 9.653938 2.730887 27 6 0 1.163786 9.344224 1.971485 28 6 0 1.278051 9.822002 0.675034 29 6 0 0.301453 10.612658 0.089078 30 6 0 -0.827693 10.929897 0.836476 31 6 0 -0.939360 10.449630 2.130132 32 1 0 4.007917 11.647270 6.157343 33 1 0 0.960098 12.445472 3.443451 34 1 0 0.944242 8.018495 5.319586 35 1 0 -2.230697 8.930522 4.106722 36 1 0 -2.751781 7.052703 8.932960 37 1 0 -1.038838 6.806240 10.468493 38 1 0 0.634403 5.812913 11.976570 39 1 0 3.214975 5.056790 8.623721 40 1 0 1.516880 6.032085 7.104645 41 1 0 1.949469 8.739715 2.406829 42 1 0 0.429990 10.968916 -0.926648 43 1 0 -1.624287 11.544490 0.431950 44 1 0 -0.941874 11.060810 4.837168 45 1 0 -0.279884 10.058309 6.145521 46 1 0 -0.449879 6.490462 3.621233 47 1 0 -2.227675 6.459876 3.592074 48 1 0 -1.333364 7.398061 2.380217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714673 5.418176 0.000000 4 O 4.646060 4.234465 4.783055 0.000000 5 N 5.422685 3.916784 5.538623 2.805827 0.000000 6 N 5.875121 5.210245 6.188970 3.065746 1.347851 7 N 7.611184 5.392262 5.444063 4.368083 2.189202 8 N 2.554526 5.226160 7.428181 2.772394 4.306266 9 N 9.348534 12.634240 13.168624 9.007005 10.025844 10 C 7.164549 5.888365 6.085552 3.978745 2.076544 11 C 6.596462 4.084443 5.052906 3.695644 1.347940 12 C 4.077474 3.013900 5.791247 2.418212 1.439198 13 C 4.024833 2.879999 4.873374 1.398294 2.478064 14 C 2.843203 2.987598 5.884713 2.433069 3.831974 15 C 3.720708 3.814947 5.626946 2.923921 5.021918 16 C 1.737440 4.190692 7.170080 2.938037 4.229648 17 C 1.715598 6.278313 9.534997 4.988479 5.865213 18 C 2.543124 6.299285 8.794429 4.084543 5.260315 19 C 8.189809 11.518035 12.267639 7.973404 9.028363 20 C 3.982406 7.579582 9.494183 4.756183 5.943105 21 C 4.703159 8.664335 10.843481 6.081338 6.940677 22 C 6.076473 9.888105 11.639382 6.962754 7.835058 23 C 6.764789 10.159753 11.227416 6.760952 7.865604 24 C 6.291191 9.254625 9.928203 5.596501 6.996522 25 C 4.975415 7.937384 8.991563 4.461685 5.984694 26 C 5.246027 2.374827 3.619991 2.348876 3.001161 27 C 6.417182 3.624639 2.345339 2.637177 3.612101 28 C 7.585826 4.080051 1.338131 4.022614 4.629437 29 C 7.818390 3.615852 2.346952 4.932875 5.117038 30 C 6.893085 2.343492 3.604921 4.785194 4.703374 31 C 5.569081 1.354867 4.063578 3.674886 3.686167 32 H 7.937925 6.962779 6.750862 4.709575 3.118306 33 H 6.802959 3.489745 4.763447 4.164197 2.137311 34 H 4.155272 4.775583 5.736677 0.973680 3.115736 35 H 2.840135 2.258910 6.216010 3.351943 4.126012 36 H 2.453380 7.187433 10.614188 6.052165 6.789909 37 H 4.428928 8.670641 11.367286 6.587726 7.206657 38 H 6.778173 10.749881 12.685259 7.987476 8.689493 39 H 7.116362 9.699366 9.771867 5.778026 7.315183 40 H 4.911486 7.319267 7.985816 3.600241 5.480335 41 H 6.564629 4.511354 2.593065 2.236692 3.702379 42 H 8.854192 4.505719 2.586262 5.975886 6.082458 43 H 7.323796 2.552215 4.506324 5.753561 5.442341 44 H 4.157317 2.306847 6.090306 3.354823 2.077625 45 H 3.481425 3.826073 6.745195 2.735467 2.035654 46 H 4.211342 4.651116 5.515752 2.569135 5.112924 47 H 3.483210 4.396378 6.601724 3.912409 5.936581 48 H 4.615699 3.492186 4.898803 3.310973 5.229976 6 7 8 9 10 6 N 0.000000 7 N 2.263725 0.000000 8 N 4.341041 6.321138 0.000000 9 N 8.993183 11.022382 7.623137 0.000000 10 C 1.320535 1.357562 5.615858 9.702888 0.000000 11 C 2.204916 1.317440 5.583209 11.157852 2.082332 12 C 2.418142 3.593569 3.333811 9.963969 3.456361 13 C 3.285390 4.348583 2.954331 9.976261 4.247334 14 C 4.581825 5.849173 2.474949 10.037592 5.682228 15 C 5.693281 6.840051 3.174209 10.358643 6.702398 16 C 4.650575 6.370750 1.302448 8.884051 5.912400 17 C 5.929052 7.971665 2.304208 7.761584 7.247716 18 C 5.119852 7.256061 1.376535 6.859487 6.414704 19 C 8.058992 10.155952 6.478389 1.161685 8.859197 20 C 5.473983 7.709506 2.456989 5.391644 6.673789 21 C 6.385253 8.648175 3.727492 4.830137 7.546575 22 C 7.093581 9.338903 4.870008 3.507963 8.134631 23 C 7.006499 9.182972 5.080922 2.591387 7.935494 24 C 6.179703 8.297632 4.239208 3.512022 7.101508 25 C 5.359549 7.519782 2.858672 4.834244 6.427893 26 C 4.036583 4.305341 4.417424 11.320513 4.632379 27 C 4.396417 4.328321 5.191060 11.506816 4.711967 28 C 5.485292 4.904370 6.542961 12.825687 5.567591 29 C 6.183945 5.421829 7.205745 13.902034 6.274063 30 C 5.934165 5.399034 6.674576 13.757523 6.213742 31 C 4.929844 4.865813 5.341777 12.530734 5.446184 32 H 2.098713 2.148577 6.224161 9.357216 1.081330 33 H 3.232982 2.146802 6.088815 12.118905 3.143466 34 H 3.107063 4.826509 1.961918 8.135890 4.195206 35 H 5.080136 6.129884 3.319098 10.934049 6.133276 36 H 6.794817 8.868186 3.346597 7.716507 8.101756 37 H 6.768118 9.004207 4.069447 5.634618 7.966406 38 H 7.928884 10.162166 5.831133 3.484752 8.942094 39 H 6.435975 8.413743 4.879541 3.492851 7.220101 40 H 4.951013 6.986298 2.505162 5.651411 5.987679 41 H 4.163683 4.335616 4.943149 10.708449 4.467816 42 H 7.129409 6.141805 8.281623 14.906324 7.096781 43 H 6.733222 6.106496 7.428092 14.660641 7.000723 44 H 3.250880 3.984156 4.059818 10.900583 4.122405 45 H 2.487678 4.185885 2.716065 9.138090 3.728538 46 H 5.559430 6.814956 2.986353 9.628193 6.538487 47 H 6.593684 7.846349 3.479697 10.549773 7.670654 48 H 6.047852 6.848177 4.177160 11.314962 6.911648 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.324627 1.551605 0.000000 14 C 4.762087 2.547593 1.562540 0.000000 15 C 5.821675 3.911765 2.549807 1.531562 0.000000 16 C 5.411913 2.954028 2.511740 1.501183 2.480227 17 C 7.170924 4.752081 4.799990 3.910665 4.681131 18 C 6.593288 4.336812 4.250137 3.666144 4.352820 19 C 10.202705 8.888031 8.893251 8.907418 9.259006 20 C 7.271306 5.300832 5.255634 4.925301 5.481096 21 C 8.272241 6.345466 6.501938 6.139184 6.773122 22 C 9.127162 7.416752 7.563635 7.334270 7.885284 23 C 9.096361 7.600650 7.594243 7.530690 7.930769 24 C 8.191792 6.751547 6.558770 6.582078 6.864921 25 C 7.234163 5.558530 5.305943 5.221471 5.556754 26 C 3.230204 2.504403 1.521251 2.531939 2.999804 27 C 3.569462 3.558422 2.528497 3.625229 3.677452 28 C 4.230469 4.694196 3.802972 4.775382 4.685400 29 C 4.586024 5.051891 4.343667 5.125074 5.128843 30 C 4.320848 4.372116 3.842956 4.418944 4.665699 31 C 3.655400 3.097682 2.557478 3.116119 3.629489 32 H 3.125911 4.441759 5.175548 6.581437 7.545648 33 H 1.081475 2.862204 3.513150 4.834722 5.836093 34 H 4.224223 2.612094 1.920578 2.522114 3.114195 35 H 4.919197 2.756627 2.168304 1.093918 2.157351 36 H 8.097380 5.710960 5.859803 4.948265 5.682713 37 H 8.542624 6.506099 6.797088 6.307336 7.053603 38 H 9.975498 8.282158 8.528480 8.268673 8.867416 39 H 8.417587 7.205587 6.898306 7.057215 7.205213 40 H 6.667250 5.065700 4.582031 4.589942 4.777629 41 H 3.818584 3.793116 2.718162 3.868265 3.826147 42 H 5.414180 6.097450 5.427264 6.178308 6.099067 43 H 5.003078 5.053234 4.690700 5.090512 5.379819 44 H 2.758321 1.091990 2.186477 2.829790 4.238501 45 H 3.312783 1.091700 2.178380 2.733830 4.167885 46 H 5.954899 4.192814 2.757986 2.160459 1.092081 47 H 6.793816 4.714324 3.506116 2.173490 1.093150 48 H 5.798623 4.234367 2.812135 2.169768 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227062 1.371076 0.000000 19 C 7.731646 6.613832 5.697822 0.000000 20 C 3.591255 2.536236 1.467988 4.229971 0.000000 21 C 4.719322 3.032371 2.501751 3.717440 1.401130 22 C 5.972984 4.409437 3.771977 2.451851 2.422366 23 C 6.318604 5.208975 4.268136 1.429706 2.800269 24 C 5.530905 4.941829 3.759058 2.453565 2.421986 25 C 4.147817 3.761046 2.481831 3.719781 1.400696 26 C 3.852788 6.226872 5.739563 10.265784 6.742899 27 C 4.873272 7.233865 6.554301 10.517350 7.367826 28 C 6.129281 8.526852 7.908905 11.856885 8.750551 29 C 6.570070 8.971582 8.541881 12.893503 9.534136 30 C 5.856089 8.187019 7.939929 12.698132 9.067031 31 C 4.508436 6.820097 6.580718 11.450552 7.731508 32 H 6.688388 7.830227 6.908389 8.609342 6.949316 33 H 5.700526 7.607561 7.159435 11.135330 7.986512 34 H 2.483557 4.219860 3.197856 7.076753 3.786461 35 H 2.118826 4.259051 4.327714 9.790385 5.694023 36 H 3.491329 1.080408 2.211991 6.608842 2.937740 37 H 4.827929 2.745120 2.728066 4.583877 2.160437 38 H 6.864497 5.076594 4.648528 2.669487 3.407050 39 H 6.172343 5.881464 4.629461 2.673088 3.406288 40 H 3.761148 4.026014 2.677756 4.596292 2.148625 41 H 4.897246 7.141813 6.286007 9.762228 6.913209 42 H 7.636861 10.040816 9.621053 13.913713 10.607277 43 H 6.495017 8.736951 8.632576 13.583179 9.834318 44 H 3.382058 5.117465 4.973116 9.809681 6.076225 45 H 2.537371 3.880243 3.478029 8.047289 4.407933 46 H 2.759026 4.803088 4.191031 8.565637 5.084193 47 H 2.698357 4.505275 4.412759 9.441850 5.596062 48 H 3.433137 5.713504 5.405753 10.231539 6.524722 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410876 1.401181 0.000000 24 C 2.785720 2.423100 1.400175 0.000000 25 C 2.412432 2.786963 2.411583 1.385466 0.000000 26 C 8.012571 9.050619 9.005965 7.897697 6.689852 27 C 8.695151 9.599848 9.356515 8.136394 7.054944 28 C 10.078971 10.984708 10.719780 9.480448 8.422908 29 C 10.824612 11.830339 11.693628 10.510535 9.371484 30 C 10.292255 11.397749 11.423613 10.334695 9.106927 31 C 8.933733 10.062811 10.147722 9.108563 7.848814 32 H 7.726417 8.140392 7.832536 7.055731 6.582663 33 H 9.019208 9.958163 9.980264 9.054449 8.016804 34 H 5.113255 5.994044 5.829282 4.705848 3.525490 35 H 6.797055 8.064123 8.390497 7.529006 6.155303 36 H 2.933245 4.254297 5.276101 5.284491 4.287101 37 H 1.085478 2.134146 3.389807 3.870901 3.400425 38 H 2.148723 1.084827 2.155053 3.404417 3.871738 39 H 3.870546 3.404782 2.154416 1.084846 2.148786 40 H 3.393083 3.871264 3.396387 2.145407 1.084334 41 H 8.258570 9.048192 8.672505 7.399910 6.420398 42 H 11.903611 12.898336 12.733733 11.531235 10.414130 43 H 11.011525 12.169484 12.280034 11.238562 9.978200 44 H 7.040119 8.188819 8.494699 7.714619 6.486175 45 H 5.352097 6.446364 6.739277 6.015206 4.828127 46 H 6.441364 7.424643 7.300484 6.139767 4.911906 47 H 6.796909 7.949362 8.099210 7.128028 5.817917 48 H 7.831960 8.930504 8.926212 7.808755 6.529271 26 27 28 29 30 26 C 0.000000 27 C 1.393971 0.000000 28 C 2.407482 1.386404 0.000000 29 C 2.822843 2.428168 1.386444 0.000000 30 C 2.442104 2.787220 2.384880 1.390760 0.000000 31 C 1.395183 2.381243 2.725462 2.394180 1.384439 32 H 5.611178 5.560082 6.390578 7.185551 7.225606 33 H 3.025434 3.438882 3.827247 3.878767 3.505636 34 H 3.193720 3.607705 4.993589 5.873762 5.631545 35 H 2.748982 4.031488 4.988240 5.038137 4.081719 36 H 7.280606 8.309323 9.596974 10.010483 9.180839 37 H 8.314837 9.137399 10.505934 11.136313 10.479737 38 H 10.029631 10.623188 12.008822 12.824230 12.345969 39 H 8.121657 8.175677 9.467869 10.592281 10.558302 40 H 5.868459 6.119172 7.467290 8.466233 8.293102 41 H 2.144732 1.082707 2.149712 3.405267 3.869824 42 H 3.906594 3.402537 2.144762 1.084039 2.166078 43 H 3.408497 3.871006 3.383729 2.166643 1.084402 44 H 2.715350 3.948747 4.877097 4.928596 4.004462 45 H 3.453029 4.474000 5.692911 6.109481 5.407932 46 H 3.322192 3.670087 4.771267 5.480248 5.254160 47 H 4.008819 4.737908 5.665963 5.992751 5.434553 48 H 2.662473 3.192235 3.950017 4.272655 3.887507 31 32 33 34 35 31 C 0.000000 32 H 6.490634 0.000000 33 H 3.052233 4.158310 0.000000 34 H 4.430688 4.822442 4.808145 0.000000 35 H 2.807516 7.106763 4.793326 3.518959 0.000000 36 H 7.816806 8.631780 8.543694 5.258309 5.204835 37 H 9.100135 8.215311 9.227562 5.649196 6.812139 38 H 10.996737 8.904141 10.812541 7.019689 8.936599 39 H 9.407865 7.081399 9.301198 4.984499 8.066252 40 H 7.091799 6.215541 7.405800 2.731332 5.606498 41 H 3.368339 5.172760 3.973169 3.164616 4.516617 42 H 3.389496 7.965215 4.643166 6.927112 6.047241 43 H 2.133463 8.031962 4.069392 6.551257 4.550221 44 H 2.775174 5.156281 2.734453 3.611902 2.594753 45 H 4.087957 4.572765 3.812779 2.518233 3.038795 46 H 4.258872 7.272996 6.122236 2.676352 3.059559 47 H 4.440177 8.507189 6.783166 3.933783 2.523680 48 H 3.087047 7.800753 5.645067 3.769923 2.476785 36 37 38 39 40 36 H 0.000000 37 H 2.313608 0.000000 38 H 4.718780 2.461855 0.000000 39 H 6.299323 4.955672 4.297985 0.000000 40 H 4.754562 4.294937 4.956053 2.478370 0.000000 41 H 8.218159 8.812419 10.093340 7.335883 5.439473 42 H 11.075751 12.220253 13.896733 11.572334 9.489747 43 H 9.680629 11.114224 13.085523 11.515807 9.207519 44 H 6.009675 7.058512 8.999785 8.225912 6.039453 45 H 4.786832 5.462605 7.270519 6.585644 4.512069 46 H 5.816296 6.879793 8.452597 6.364860 4.026463 47 H 5.399184 6.987019 8.883120 7.543776 5.151975 48 H 6.713391 8.115245 9.923447 8.071572 5.684189 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953649 2.529254 0.000000 44 H 4.433271 5.925540 4.483925 0.000000 45 H 4.548244 7.165801 6.054837 1.776239 0.000000 46 H 3.505821 6.443132 6.090481 4.754853 4.373838 47 H 4.904182 6.914729 6.016956 4.936814 4.823142 48 H 3.546510 5.176464 4.590562 4.427821 4.729086 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773246 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340522 0.0735372 0.0657717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5122090576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4747937141 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000117 0.000004 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000000788 -0.000000423 2 9 0.000001882 -0.000001767 -0.000000381 3 9 0.000001079 0.000000834 0.000000155 4 8 0.000003084 -0.000000234 0.000000497 5 7 -0.000001965 -0.000002636 0.000006183 6 7 -0.000003391 -0.000000251 -0.000003534 7 7 0.000008693 0.000002173 0.000002828 8 7 0.000007356 0.000000912 0.000002074 9 7 -0.000006423 0.000004203 -0.000004283 10 6 -0.000008510 0.000003436 -0.000004070 11 6 0.000002174 -0.000004976 0.000003826 12 6 0.000004858 -0.000000205 -0.000000371 13 6 0.000001366 0.000005818 -0.000003949 14 6 0.000001448 -0.000002135 -0.000000102 15 6 0.000002847 -0.000001558 -0.000000037 16 6 -0.000010425 -0.000001509 -0.000001209 17 6 -0.000001773 0.000000545 -0.000000126 18 6 -0.000001506 -0.000002339 -0.000003298 19 6 0.000007431 -0.000005544 0.000005702 20 6 -0.000002340 0.000000283 0.000002509 21 6 0.000000563 -0.000001069 0.000001473 22 6 -0.000000545 0.000000235 -0.000000913 23 6 -0.000002560 0.000001572 0.000000257 24 6 0.000001571 -0.000000656 0.000002491 25 6 0.000001090 0.000000571 -0.000001800 26 6 0.000003271 0.000000239 -0.000001354 27 6 0.000001119 0.000000229 0.000000704 28 6 0.000000486 -0.000000976 0.000002836 29 6 0.000001373 -0.000000885 -0.000000675 30 6 -0.000000061 0.000000124 -0.000000550 31 6 -0.000003759 0.000000685 0.000004811 32 1 -0.000002638 0.000000582 -0.000000588 33 1 -0.000002632 0.000003079 -0.000002610 34 1 0.000001227 -0.000001737 0.000002056 35 1 -0.000003211 0.000000582 -0.000001668 36 1 -0.000000974 -0.000000769 -0.000001144 37 1 0.000000952 -0.000000925 -0.000000341 38 1 -0.000000135 -0.000000777 -0.000000712 39 1 0.000001478 -0.000000182 0.000000315 40 1 0.000000332 0.000000123 -0.000001155 41 1 -0.000000627 0.000001700 -0.000000681 42 1 0.000000902 0.000001115 -0.000001594 43 1 -0.000001202 0.000001251 -0.000001175 44 1 -0.000002795 0.000001334 -0.000001244 45 1 -0.000000628 -0.000001402 0.000002569 46 1 -0.000000493 0.000000712 -0.000000212 47 1 0.000000558 0.000000212 -0.000000709 48 1 0.000000792 0.000000772 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010425 RMS 0.000002649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008599 RMS 0.000001759 Search for a local minimum. Step number 89 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= 1.76D-09 DEPred=-2.24D-11 R=-7.88D+01 Trust test=-7.88D+01 RLast= 4.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00084 0.00189 0.00299 0.00356 Eigenvalues --- 0.00576 0.00730 0.00917 0.01303 0.01460 Eigenvalues --- 0.01629 0.01754 0.01837 0.01929 0.02055 Eigenvalues --- 0.02073 0.02099 0.02132 0.02145 0.02174 Eigenvalues --- 0.02189 0.02194 0.02208 0.02236 0.02241 Eigenvalues --- 0.02246 0.02266 0.02288 0.02327 0.02350 Eigenvalues --- 0.02559 0.02638 0.03236 0.03996 0.04508 Eigenvalues --- 0.04789 0.04833 0.05278 0.05314 0.05592 Eigenvalues --- 0.05633 0.05821 0.06049 0.06373 0.07168 Eigenvalues --- 0.07804 0.08110 0.08274 0.09381 0.10312 Eigenvalues --- 0.12197 0.14050 0.14267 0.14727 0.14869 Eigenvalues --- 0.15548 0.15666 0.15690 0.15820 0.15917 Eigenvalues --- 0.15977 0.15984 0.16010 0.16239 0.17133 Eigenvalues --- 0.17903 0.18801 0.19149 0.19764 0.20144 Eigenvalues --- 0.21535 0.21903 0.22061 0.22234 0.22603 Eigenvalues --- 0.23043 0.23463 0.23752 0.24302 0.24437 Eigenvalues --- 0.24705 0.25037 0.25227 0.25990 0.26540 Eigenvalues --- 0.26954 0.28044 0.29183 0.29295 0.31116 Eigenvalues --- 0.32258 0.33082 0.33300 0.34079 0.34278 Eigenvalues --- 0.34441 0.34589 0.34678 0.34873 0.35120 Eigenvalues --- 0.35313 0.35418 0.35500 0.35538 0.35598 Eigenvalues --- 0.35790 0.36306 0.36386 0.36570 0.37675 Eigenvalues --- 0.37842 0.38439 0.39467 0.40031 0.41734 Eigenvalues --- 0.42483 0.43195 0.44862 0.45282 0.45838 Eigenvalues --- 0.46203 0.46735 0.47532 0.47762 0.47876 Eigenvalues --- 0.48150 0.49766 0.51253 0.51383 0.52316 Eigenvalues --- 0.52391 0.53453 0.55743 0.57093 0.60042 Eigenvalues --- 0.63409 0.67697 1.24067 Eigenvalue 1 is 2.97D-07 Eigenvector: D18 D19 D17 D75 D76 1 -0.32637 -0.31459 -0.31012 -0.25400 -0.24471 D13 D63 D67 D65 D64 1 0.22886 0.22545 0.21742 0.21357 0.20358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.24377677D-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=T Rises=F RFO-DIIS coefs: 0.17704 0.93771 -0.11476 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 -0.00000 -0.00001 -0.00000 -0.00001 3.28328 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56033 -0.00000 -0.00001 -0.00000 -0.00001 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64239 0.00000 0.00001 -0.00001 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54707 -0.00001 -0.00001 -0.00001 -0.00002 2.54705 R8 2.54724 0.00000 0.00000 0.00000 0.00001 2.54725 R9 2.71969 -0.00000 -0.00001 -0.00000 -0.00001 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00001 2.49544 R11 2.56542 -0.00001 -0.00001 0.00000 -0.00001 2.56541 R12 2.48960 0.00000 0.00001 -0.00000 0.00001 2.48961 R13 2.46127 0.00001 0.00001 0.00001 0.00002 2.46129 R14 2.60127 0.00000 0.00000 -0.00001 -0.00000 2.60127 R15 2.19527 -0.00001 -0.00001 0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 -0.00000 -0.00001 2.04341 R17 2.04369 0.00000 0.00001 0.00000 0.00001 2.04370 R18 2.93211 -0.00000 -0.00000 0.00001 0.00000 2.93211 R19 2.06356 0.00000 0.00001 0.00000 0.00001 2.06357 R20 2.06301 0.00000 0.00001 0.00000 0.00001 2.06302 R21 2.95277 0.00000 0.00001 0.00001 0.00002 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83682 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 0.00000 0.00001 0.00000 0.00001 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00001 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04167 R31 2.77409 0.00000 0.00001 0.00000 0.00001 2.77411 R32 2.70175 0.00000 0.00001 0.00000 0.00001 2.70176 R33 2.64775 0.00000 0.00000 -0.00001 -0.00000 2.64775 R34 2.64693 0.00000 0.00001 -0.00000 0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00001 2.05125 R37 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R39 2.64595 -0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61815 0.00000 0.00001 -0.00000 0.00001 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00001 2.63422 R44 2.63651 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00001 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00001 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00001 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00001 2.04854 R50 2.61621 0.00000 0.00001 0.00000 0.00001 2.61622 R51 2.04922 0.00000 0.00000 0.00000 0.00001 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00001 0.00000 0.00001 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00001 1.91553 A4 2.10024 -0.00000 -0.00001 0.00000 -0.00001 2.10023 A5 2.26389 0.00000 0.00001 -0.00000 0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78418 -0.00001 -0.00001 -0.00001 -0.00002 1.78416 A8 1.96240 -0.00000 -0.00001 0.00000 -0.00001 1.96240 A9 2.01403 0.00001 0.00001 0.00000 0.00001 2.01405 A10 2.12030 -0.00000 -0.00001 0.00000 -0.00000 2.12029 A11 2.14883 -0.00000 -0.00001 -0.00001 -0.00001 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00001 1.92745 A13 2.14416 0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21158 -0.00000 -0.00001 -0.00000 -0.00001 2.21156 A15 1.95211 -0.00000 -0.00002 -0.00000 -0.00002 1.95209 A16 1.91234 0.00000 0.00001 0.00001 0.00002 1.91236 A17 1.85490 0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 0.00000 1.89999 A21 1.92010 -0.00000 -0.00000 0.00001 0.00000 1.92010 A22 1.92681 0.00000 -0.00000 -0.00001 -0.00001 1.92681 A23 1.86847 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91609 0.00000 0.00001 0.00000 0.00001 1.91610 A25 1.90542 0.00000 0.00001 0.00000 0.00002 1.90543 A26 1.92636 -0.00000 -0.00002 -0.00001 -0.00002 1.92634 A27 1.93711 -0.00000 -0.00001 -0.00000 -0.00001 1.93710 A28 1.92196 0.00000 0.00002 -0.00000 0.00002 1.92198 A29 1.88710 0.00000 0.00001 -0.00000 0.00000 1.88710 A30 1.91514 -0.00000 -0.00001 0.00001 -0.00000 1.91514 A31 1.90901 0.00000 -0.00001 -0.00000 -0.00001 1.90900 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93202 -0.00000 -0.00000 -0.00000 -0.00001 1.93201 A35 1.92708 -0.00000 -0.00001 -0.00000 -0.00001 1.92707 A36 1.90125 0.00000 0.00000 0.00000 0.00001 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00001 1.89359 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 0.00000 1.98236 A40 2.14002 0.00000 0.00001 0.00001 0.00001 2.14003 A41 2.16075 -0.00000 -0.00001 -0.00000 -0.00001 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 -0.00001 -0.00001 -0.00001 2.11159 A44 2.24339 0.00000 0.00001 0.00000 0.00001 2.24340 A45 1.98950 -0.00000 0.00000 -0.00000 0.00000 1.98950 A46 2.08477 0.00000 0.00000 0.00001 0.00001 2.08478 A47 2.20884 -0.00000 -0.00000 -0.00001 -0.00001 2.20883 A48 2.11807 0.00000 0.00001 0.00000 0.00001 2.11808 A49 2.09056 0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07455 -0.00000 -0.00000 -0.00000 -0.00001 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00001 2.10878 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 -0.00001 -0.00001 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00001 0.00001 2.10268 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00001 2.08834 A57 2.09466 -0.00000 -0.00000 0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 0.00000 2.09832 A59 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00001 2.08875 A62 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 -0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09858 0.00000 0.00000 0.00000 0.00001 2.09859 A67 2.13780 -0.00000 -0.00001 -0.00000 -0.00001 2.13779 A68 2.04629 0.00000 0.00001 0.00000 0.00001 2.04630 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A79 2.12377 0.00000 -0.00000 0.00000 -0.00000 2.12376 A80 2.07823 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05298 0.00000 0.00001 0.00000 0.00001 2.05299 A83 2.14573 -0.00000 -0.00001 0.00000 -0.00000 2.14572 A84 3.13966 -0.00000 -0.00002 0.00000 -0.00002 3.13964 A85 3.14457 -0.00000 -0.00001 -0.00001 -0.00002 3.14456 D1 -0.00053 -0.00000 -0.00001 -0.00001 -0.00002 -0.00056 D2 3.13029 -0.00000 -0.00002 0.00002 -0.00001 3.13029 D3 0.00785 -0.00000 -0.00000 -0.00000 -0.00001 0.00784 D4 -3.10854 0.00000 0.00001 0.00001 0.00002 -3.10852 D5 1.17169 0.00000 -0.00000 0.00004 0.00003 1.17173 D6 -0.94569 -0.00000 -0.00001 0.00003 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0.00001 -0.00000 0.00001 -0.00108 D116 3.13832 0.00000 0.00000 -0.00001 -0.00001 3.13832 D117 -0.00045 -0.00000 -0.00001 -0.00000 -0.00001 -0.00046 D118 3.14121 -0.00000 -0.00001 -0.00001 -0.00002 3.14119 D119 -3.13982 -0.00000 -0.00000 0.00001 0.00001 -3.13981 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13378 0.00000 0.00001 -0.00002 -0.00001 3.13378 D122 0.00104 -0.00000 -0.00000 0.00001 0.00000 0.00104 D123 -0.00787 0.00000 0.00001 -0.00001 0.00000 -0.00787 D124 -3.14062 -0.00000 -0.00001 0.00002 0.00001 -3.14061 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000606 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-1.774289D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989545 7.932756 6.655237 2 9 0 -2.048462 10.786272 2.831758 3 9 0 2.369653 9.510110 -0.033256 4 8 0 1.063276 8.401889 4.432496 5 7 0 1.116112 11.122899 5.115018 6 7 0 2.082056 10.826891 6.007212 7 7 0 2.796487 12.409387 4.554711 8 7 0 -0.503997 7.371602 6.474184 9 7 0 3.790285 4.335234 11.992551 10 6 0 3.063862 11.625554 5.630386 11 6 0 1.562492 12.059227 4.254210 12 6 0 -0.124565 10.393525 5.118199 13 6 0 -0.076243 9.167884 4.167962 14 6 0 -1.366523 8.305721 4.350774 15 6 0 -1.345499 7.084231 3.427080 16 6 0 -1.491288 7.859260 5.778595 17 6 0 -2.204414 7.262113 8.025303 18 6 0 -0.879850 7.033836 7.754610 19 6 0 3.001809 4.797858 11.275759 20 6 0 0.115781 6.469288 8.673854 21 6 0 -0.119526 6.405008 10.053586 22 6 0 0.820898 5.856428 10.908821 23 6 0 2.028300 5.364651 10.395361 24 6 0 2.278048 5.434275 9.019398 25 6 0 1.328950 5.981701 8.171423 26 6 0 0.036620 9.653995 2.730897 27 6 0 1.163795 9.344281 1.971491 28 6 0 1.278001 9.821973 0.675006 29 6 0 0.301348 10.612541 0.089017 30 6 0 -0.827792 10.929787 0.836426 31 6 0 -0.939400 10.449603 2.130122 32 1 0 4.007913 11.647341 6.157227 33 1 0 0.960082 12.445545 3.443371 34 1 0 0.944307 8.018634 5.319637 35 1 0 -2.230663 8.930511 4.106703 36 1 0 -2.751768 7.052697 8.932953 37 1 0 -1.038801 6.806269 10.468532 38 1 0 0.634355 5.812801 11.976597 39 1 0 3.214937 5.056628 8.623773 40 1 0 1.516907 6.032050 7.104690 41 1 0 1.949514 8.739835 2.406852 42 1 0 0.429846 10.968740 -0.926738 43 1 0 -1.624421 11.544328 0.431879 44 1 0 -0.941926 11.060894 4.837144 45 1 0 -0.279900 10.058448 6.145533 46 1 0 -0.449727 6.490517 3.621317 47 1 0 -2.227521 6.459895 3.592056 48 1 0 -1.333162 7.398095 2.380248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862837 0.000000 3 F 8.714643 5.418176 0.000000 4 O 4.646076 4.234449 4.783066 0.000000 5 N 5.422703 3.916774 5.538698 2.805801 0.000000 6 N 5.875125 5.210214 6.189012 3.065661 1.347842 7 N 7.611216 5.392272 5.444028 4.367952 2.189214 8 N 2.554531 5.226148 7.428180 2.772422 4.306311 9 N 9.348539 12.634357 13.168811 9.007146 10.026168 10 C 7.164553 5.888341 6.085546 3.978606 2.076535 11 C 6.596494 4.084455 5.052907 3.695554 1.347945 12 C 4.077497 3.013875 5.791289 2.418216 1.439192 13 C 4.024849 2.879977 4.873373 1.398296 2.478045 14 C 2.843213 2.987572 5.884665 2.433074 3.831975 15 C 3.720737 3.814928 5.626826 2.923915 5.021901 16 C 1.737435 4.190668 7.170062 2.938065 4.229682 17 C 1.715597 6.278290 9.534986 4.988502 5.865264 18 C 2.543127 6.299278 8.794434 4.084574 5.260394 19 C 8.189819 11.518138 12.267794 7.973531 9.028661 20 C 3.982412 7.579603 9.494225 4.756239 5.943237 21 C 4.703169 8.664356 10.843526 6.081381 6.940803 22 C 6.076478 9.888151 11.639462 6.962823 7.835242 23 C 6.764796 10.159826 11.227529 6.761054 7.865846 24 C 6.291201 9.254699 9.928312 5.596613 6.996765 25 C 4.975424 7.937433 8.991634 4.461778 5.984883 26 C 5.246026 2.374824 3.619985 2.348879 3.001169 27 C 6.417174 3.624637 2.345337 2.637186 3.612134 28 C 7.585794 4.080050 1.338132 4.022621 4.629506 29 C 7.818342 3.615856 2.346953 4.932882 5.117127 30 C 6.893035 2.343497 3.604925 4.785199 4.703446 31 C 5.569046 1.354864 4.063581 3.674884 3.686198 32 H 7.937920 6.962748 6.750832 4.709410 3.118293 33 H 6.803007 3.489784 4.763466 4.164153 2.137321 34 H 4.155285 4.775565 5.736687 0.973682 3.115741 35 H 2.840148 2.258879 6.215956 3.351957 4.126035 36 H 2.453371 7.187406 10.614176 6.052189 6.789968 37 H 4.428950 8.670649 11.367316 6.587751 7.206737 38 H 6.778181 10.749931 12.685343 7.987541 8.689678 39 H 7.116379 9.699465 9.772009 5.778167 7.315468 40 H 4.911497 7.319319 7.985885 3.600352 5.480527 41 H 6.564637 4.511348 2.593061 2.236708 3.702393 42 H 8.854139 4.505729 2.586264 5.975897 6.082560 43 H 7.323742 2.552230 4.506331 5.753570 5.442417 44 H 4.157338 2.306818 6.090344 3.354830 2.077638 45 H 3.481457 3.826048 6.745238 2.735471 2.035649 46 H 4.211342 4.651115 5.515683 2.569150 5.112920 47 H 3.483257 4.396324 6.601569 3.912419 5.936573 48 H 4.615734 3.492171 4.898617 3.310928 5.229921 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.341055 6.321144 0.000000 9 N 8.993550 11.022751 7.623172 0.000000 10 C 1.320532 1.357556 5.615846 9.703278 0.000000 11 C 2.204906 1.317444 5.583233 11.158182 2.082316 12 C 2.418124 3.593573 3.333869 9.964219 3.456342 13 C 3.285330 4.348505 2.954364 9.976409 4.247244 14 C 4.581787 5.849129 2.474955 10.037638 5.682165 15 C 5.693216 6.839948 3.174201 10.358598 6.702286 16 C 4.650579 6.370759 1.302459 8.884087 5.912388 17 C 5.929094 7.971728 2.304208 7.761578 7.247757 18 C 5.119917 7.256126 1.376532 6.859501 6.414754 19 C 8.059329 10.156280 6.478422 1.161682 8.859545 20 C 5.474114 7.709624 2.456999 5.391652 6.673902 21 C 6.385386 8.648313 3.727497 4.830131 7.546705 22 C 7.093785 9.339108 4.870020 3.507957 8.134837 23 C 7.006769 9.183225 5.080945 2.591390 7.935760 24 C 6.179967 8.297855 4.239236 3.512035 7.101750 25 C 5.359743 7.519935 2.858695 4.834257 6.428053 26 C 4.036550 4.305271 4.417441 11.320665 4.632308 27 C 4.396405 4.328231 5.191073 11.506982 4.711897 28 C 5.485324 4.904348 6.542959 12.825861 5.567584 29 C 6.184003 5.421882 7.205736 13.902208 6.274109 30 C 5.934208 5.399098 6.674567 13.757685 6.213784 31 C 4.929844 4.865824 5.341773 12.530879 5.446174 32 H 2.098707 2.148563 6.224125 9.357632 1.081327 33 H 3.232978 2.146805 6.088864 12.119228 3.143455 34 H 3.107014 4.826427 1.961941 8.136019 4.195110 35 H 5.080131 6.129888 3.319117 10.934119 6.133258 36 H 6.794877 8.868273 3.346599 7.716489 8.101823 37 H 6.768200 9.004313 4.069451 5.634600 7.966493 38 H 7.929092 10.162390 5.831145 3.484731 8.942316 39 H 6.436284 8.414002 4.879580 3.492864 7.220387 40 H 4.951197 6.986426 2.505192 5.651426 5.987816 41 H 4.163648 4.335468 4.943174 10.708622 4.467698 42 H 7.129486 6.141884 8.281613 14.906508 7.096853 43 H 6.733277 6.106595 7.428085 14.660805 7.000790 44 H 3.250889 3.984211 4.059873 10.900834 4.122428 45 H 2.487664 4.185904 2.716132 9.138337 3.728531 46 H 5.559367 6.814849 2.986320 9.628109 6.538369 47 H 6.593639 7.846262 3.479713 10.549714 7.670564 48 H 6.047745 6.848018 4.177144 11.314910 6.911486 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.324568 1.551605 0.000000 14 C 4.762064 2.547611 1.562551 0.000000 15 C 5.821609 3.911775 2.549809 1.531565 0.000000 16 C 5.411935 2.954074 2.511770 1.501189 2.480231 17 C 7.170985 4.752133 4.800016 3.910671 4.681135 18 C 6.593359 4.336891 4.250175 3.666148 4.352802 19 C 10.203002 8.888265 8.893386 8.907460 9.258961 20 C 7.271426 5.300951 5.255698 4.925316 5.481071 21 C 8.272371 6.345576 6.501993 6.139200 6.773103 22 C 9.127349 7.416903 7.563714 7.334291 7.885253 23 C 9.096596 7.600845 7.594352 7.530721 7.930726 24 C 8.192010 6.751745 6.558884 6.582108 6.864872 25 C 7.234322 5.558693 5.306037 5.221494 5.556711 26 C 3.230157 2.504415 1.521249 2.531926 2.999768 27 C 3.569411 3.558448 2.528497 3.625204 3.677380 28 C 4.230478 4.694234 3.802967 4.775332 4.685285 29 C 4.586090 5.051934 4.343662 5.125015 5.128717 30 C 4.320919 4.372149 3.842950 4.418891 4.665599 31 C 3.655421 3.097693 2.557467 3.116080 3.629427 32 H 3.125893 4.441735 5.175443 6.581356 7.545508 33 H 1.081481 2.862218 3.513127 4.834730 5.836065 34 H 4.224177 2.612119 1.920586 2.522111 3.114176 35 H 4.919212 2.756661 2.168322 1.093924 2.157348 36 H 8.097457 5.711014 5.859828 4.948266 5.682713 37 H 8.542721 6.506174 6.797126 6.307355 7.053607 38 H 9.975697 8.282308 8.528559 8.268697 8.867390 39 H 8.417840 7.205816 6.898445 7.057258 7.205162 40 H 6.667396 5.065870 4.582134 4.589967 4.777579 41 H 3.818492 3.793138 2.718167 3.868254 3.826095 42 H 5.414266 6.097500 5.427263 6.178247 6.098933 43 H 5.003174 5.053267 4.690699 5.090464 5.379729 44 H 2.758367 1.091995 2.186481 2.829808 4.238514 45 H 3.312797 1.091706 2.178386 2.733854 4.167907 46 H 5.954839 4.192834 2.758008 2.160460 1.092077 47 H 6.793759 4.714338 3.506119 2.173487 1.093149 48 H 5.798508 4.234346 2.812103 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227064 1.371078 0.000000 19 C 7.731682 6.613832 5.697839 0.000000 20 C 3.591270 2.536236 1.467994 4.229982 0.000000 21 C 4.719335 3.032378 2.501761 3.717441 1.401128 22 C 5.973002 4.409437 3.771986 2.451854 2.422367 23 C 6.318631 5.208974 4.268147 1.429711 2.800275 24 C 5.530935 4.941830 3.759070 2.453573 2.421993 25 C 4.147842 3.761046 2.481838 3.719791 1.400699 26 C 3.852796 6.226882 5.739585 10.265918 6.742949 27 C 4.873273 7.233871 6.554320 10.517493 7.367875 28 C 6.129260 8.526838 7.908908 11.857033 8.750590 29 C 6.570038 8.971558 8.541878 12.893651 9.534171 30 C 5.856057 8.186994 7.939926 12.698271 9.067065 31 C 4.508416 6.820081 6.580720 11.450678 7.731542 32 H 6.688358 7.830258 6.908421 8.609706 6.949412 33 H 5.700570 7.607635 7.159520 11.135622 7.986642 34 H 2.483578 4.219881 3.197885 7.076871 3.786516 35 H 2.118839 4.259069 4.327735 9.790452 5.694057 36 H 3.491322 1.080407 2.211996 6.608834 2.937744 37 H 4.827944 2.745144 2.728081 4.583869 2.160436 38 H 6.864516 5.076597 4.648540 2.669480 3.407052 39 H 6.172384 5.881470 4.629479 2.673091 3.406301 40 H 3.761177 4.026017 2.677763 4.596301 2.148629 41 H 4.897263 7.141833 6.286036 9.762378 6.913269 42 H 7.636826 10.040789 9.621049 13.913868 10.607312 43 H 6.494984 8.736924 8.632573 13.583320 9.834352 44 H 3.382099 5.117516 4.973194 9.809915 6.076343 45 H 2.537426 3.880306 3.478124 8.047524 4.408065 46 H 2.759013 4.803059 4.190980 8.565552 5.084130 47 H 2.698372 4.505304 4.412763 9.441798 5.596054 48 H 3.433138 5.713512 5.405733 10.231487 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410873 1.401180 0.000000 24 C 2.785718 2.423101 1.400177 0.000000 25 C 2.412428 2.786962 2.411585 1.385469 0.000000 26 C 8.012619 9.050693 9.006069 7.897802 6.689931 27 C 8.695199 9.599925 9.356624 8.136504 7.055024 28 C 10.079013 10.984783 10.719887 9.480553 8.422978 29 C 10.824652 11.830414 11.693735 10.510637 9.371549 30 C 10.292293 11.397819 11.423714 10.334793 9.106990 31 C 8.933768 10.062875 10.147815 9.108656 7.848877 32 H 7.726539 8.140601 7.832806 7.055965 6.582803 33 H 9.019345 9.958352 9.980497 9.054669 8.016971 34 H 5.113296 5.994109 5.829378 4.705955 3.525582 35 H 6.797093 8.064168 8.390551 7.529058 6.155345 36 H 2.933261 4.254299 5.276096 5.284488 4.287100 37 H 1.085475 2.134135 3.389797 3.870897 3.400422 38 H 2.148725 1.084827 2.155047 3.404414 3.871737 39 H 3.870547 3.404783 2.154416 1.084849 2.148796 40 H 3.393081 3.871264 3.396390 2.145409 1.084335 41 H 8.258625 9.048275 8.672621 7.400029 6.420489 42 H 11.903653 12.898415 12.733845 11.531339 10.414196 43 H 11.011564 12.169556 12.280137 11.238661 9.978264 44 H 7.040233 8.188973 8.494893 7.714813 6.486332 45 H 5.352216 6.446521 6.739478 6.015412 4.828301 46 H 6.441306 7.424571 7.300401 6.139681 4.911827 47 H 6.796912 7.949344 8.099168 7.127979 5.817882 48 H 7.831938 8.930468 8.926162 7.808697 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407475 1.386401 0.000000 29 C 2.822839 2.428170 1.386446 0.000000 30 C 2.442105 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381246 2.725464 2.394184 1.384444 32 H 5.611091 5.559989 6.390551 7.185583 7.225639 33 H 3.025418 3.438862 3.827277 3.878856 3.505735 34 H 3.193724 3.607713 4.993594 5.873766 5.631547 35 H 2.748971 4.031461 4.988184 5.038066 4.081650 36 H 7.280615 8.309329 9.596959 10.010455 9.180810 37 H 8.314870 9.137431 10.505960 11.136339 10.479761 38 H 10.029708 10.623267 12.008902 12.824311 12.346046 39 H 8.121790 8.175818 9.468006 10.592414 10.558429 40 H 5.868543 6.119256 7.467358 8.466295 8.293165 41 H 2.144728 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402540 2.144767 1.084042 2.166084 43 H 3.408504 3.871016 3.383737 2.166650 1.084406 44 H 2.715363 3.948771 4.877130 4.928637 4.004492 45 H 3.453043 4.474027 5.692947 6.109522 5.407960 46 H 3.322194 3.670061 4.771205 5.480177 5.254111 47 H 4.008766 4.737820 5.665813 5.992573 5.434398 48 H 2.662394 3.192103 3.949837 4.272473 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490613 0.000000 33 H 3.052285 4.158295 0.000000 34 H 4.430684 4.822318 4.808135 0.000000 35 H 2.807467 7.106732 4.793363 3.518971 0.000000 36 H 7.816786 8.631842 8.543779 5.258332 5.204846 37 H 9.100156 8.215391 9.227668 5.649218 6.812181 38 H 10.996805 8.904371 10.812740 7.019750 8.936648 39 H 9.407986 7.081678 9.301453 4.984632 8.066315 40 H 7.091864 6.215649 7.405959 2.731447 5.606539 41 H 3.368340 5.172612 3.973115 3.164631 4.516606 42 H 3.389504 7.965276 4.643270 6.927120 6.047166 43 H 2.133473 8.032024 4.069512 6.551263 4.550154 44 H 2.775185 5.156302 2.734501 3.611927 2.594787 45 H 4.087966 4.572752 3.812803 2.518258 3.038839 46 H 4.258850 7.272842 6.122221 2.676334 3.059559 47 H 4.440076 8.507075 6.783136 3.933788 2.523651 48 H 3.086958 7.800561 5.644994 3.769873 2.476783 36 37 38 39 40 36 H 0.000000 37 H 2.313652 0.000000 38 H 4.718786 2.461847 0.000000 39 H 6.299322 4.955670 4.297980 0.000000 40 H 4.754561 4.294938 4.956052 2.478380 0.000000 41 H 8.218180 8.812457 10.093424 7.336036 5.439571 42 H 11.075720 12.220281 13.896820 11.572470 9.489807 43 H 9.680595 11.114250 13.085602 11.515935 9.207581 44 H 6.009728 7.058595 8.999941 8.226134 6.039611 45 H 4.786897 5.462684 7.270673 6.585876 4.512247 46 H 5.816263 6.879757 8.452528 6.364775 4.026379 47 H 5.399206 6.987056 8.883107 7.543717 5.151930 48 H 6.713396 8.115248 9.923417 8.071510 5.684129 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953656 2.529260 0.000000 44 H 4.433291 5.925587 4.483956 0.000000 45 H 4.548271 7.165849 6.054867 1.776249 0.000000 46 H 3.505812 6.443054 6.090438 4.754876 4.373858 47 H 4.904126 6.914534 6.016803 4.936820 4.823179 48 H 3.546398 5.176279 4.590449 4.427810 4.729081 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340554 0.0735352 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5062085342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4687931728 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000143 0.000028 -0.000033 Rot= 1.000000 -0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001031 -0.000001373 -0.000000913 2 9 -0.000000360 -0.000001019 -0.000000789 3 9 0.000000767 0.000000855 0.000000303 4 8 0.000001797 -0.000000208 0.000001849 5 7 0.000000056 0.000002017 -0.000003682 6 7 -0.000000391 -0.000000642 0.000003319 7 7 -0.000000492 -0.000000600 0.000001655 8 7 -0.000000611 -0.000000346 -0.000004930 9 7 -0.000002251 0.000001062 -0.000001100 10 6 0.000000711 0.000001414 0.000000174 11 6 -0.000003219 0.000001351 0.000000222 12 6 -0.000000167 -0.000002476 0.000001043 13 6 -0.000002616 -0.000000204 -0.000000604 14 6 -0.000000801 0.000000130 0.000000422 15 6 0.000000414 0.000001101 0.000000602 16 6 0.000001604 0.000000158 0.000000029 17 6 -0.000002037 -0.000000820 -0.000000834 18 6 -0.000000328 0.000001169 0.000001616 19 6 0.000000986 0.000000438 0.000000468 20 6 0.000000107 0.000000538 -0.000001522 21 6 -0.000001734 -0.000000522 0.000002021 22 6 0.000002488 -0.000001705 -0.000000253 23 6 0.000000017 -0.000000567 -0.000000338 24 6 0.000000381 -0.000000404 0.000003532 25 6 0.000001220 -0.000000805 -0.000001413 26 6 -0.000000447 0.000000985 0.000000805 27 6 0.000000980 -0.000000028 0.000000287 28 6 0.000000501 0.000000829 -0.000000688 29 6 0.000000402 0.000000430 0.000000169 30 6 0.000000076 0.000000116 0.000000147 31 6 0.000000282 0.000002319 0.000000254 32 1 -0.000000906 0.000000400 0.000001198 33 1 -0.000000616 0.000000282 -0.000000199 34 1 0.000001104 -0.000000107 0.000000075 35 1 0.000000685 -0.000001177 0.000000366 36 1 -0.000000428 -0.000001379 0.000000013 37 1 -0.000001583 -0.000000177 -0.000000612 38 1 -0.000000897 0.000000041 -0.000000445 39 1 -0.000000252 0.000000773 -0.000000072 40 1 0.000000045 0.000000521 -0.000000730 41 1 0.000000641 0.000000516 0.000000232 42 1 0.000000563 0.000000070 0.000000426 43 1 0.000000694 -0.000000659 -0.000000070 44 1 0.000000775 0.000000254 -0.000000205 45 1 -0.000001016 -0.000001032 -0.000000712 46 1 0.000001346 -0.000000545 -0.000000277 47 1 0.000000458 -0.000000683 -0.000000531 48 1 0.000001023 -0.000000290 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003084 RMS 0.000000670 Search for a local minimum. Step number 90 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -1.42D-09 DEPred=-1.77D-09 R= 7.99D-01 Trust test= 7.99D-01 RLast= 4.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00153 0.00214 0.00297 0.00365 Eigenvalues --- 0.00488 0.00853 0.00913 0.01242 0.01410 Eigenvalues --- 0.01603 0.01755 0.01779 0.01851 0.02042 Eigenvalues --- 0.02067 0.02095 0.02132 0.02157 0.02161 Eigenvalues --- 0.02178 0.02200 0.02211 0.02228 0.02237 Eigenvalues --- 0.02246 0.02281 0.02304 0.02328 0.02374 Eigenvalues --- 0.02557 0.02923 0.03109 0.04008 0.04424 Eigenvalues --- 0.04576 0.04965 0.05173 0.05436 0.05588 Eigenvalues --- 0.05608 0.05766 0.06120 0.06298 0.07124 Eigenvalues --- 0.07420 0.08197 0.08508 0.09625 0.11564 Eigenvalues --- 0.12668 0.13608 0.14519 0.14813 0.14930 Eigenvalues --- 0.15626 0.15715 0.15717 0.15822 0.15937 Eigenvalues --- 0.15980 0.15986 0.16014 0.17115 0.17600 Eigenvalues --- 0.18010 0.18583 0.19374 0.19841 0.20046 Eigenvalues --- 0.20895 0.21592 0.22081 0.22256 0.22567 Eigenvalues --- 0.22968 0.23148 0.23373 0.24139 0.24370 Eigenvalues --- 0.24598 0.24896 0.25077 0.25718 0.26126 Eigenvalues --- 0.27172 0.28425 0.28756 0.29314 0.30562 Eigenvalues --- 0.31554 0.33073 0.33220 0.33923 0.34158 Eigenvalues --- 0.34543 0.34604 0.34743 0.35012 0.35147 Eigenvalues --- 0.35399 0.35488 0.35513 0.35607 0.35698 Eigenvalues --- 0.36101 0.36201 0.36424 0.37191 0.37524 Eigenvalues --- 0.37952 0.38634 0.39309 0.40673 0.41601 Eigenvalues --- 0.42669 0.43048 0.45086 0.45420 0.45778 Eigenvalues --- 0.46232 0.46875 0.47415 0.47723 0.47884 Eigenvalues --- 0.47997 0.49093 0.50710 0.50963 0.51581 Eigenvalues --- 0.52372 0.52913 0.55699 0.57245 0.58754 Eigenvalues --- 0.62824 0.65973 1.23343 Eigenvalue 1 is 8.24D-06 Eigenvector: D16 D14 D15 D13 D19 1 -0.37163 -0.35810 -0.35174 -0.21852 -0.20899 D17 D18 D7 D5 D6 1 -0.19546 -0.18910 0.18440 0.18136 0.15580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.50275701D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58744 0.41256 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00187005 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00018 -0.00017 3.28310 R2 3.24201 -0.00000 0.00000 0.00012 0.00012 3.24213 R3 2.56032 -0.00000 0.00000 -0.00005 -0.00005 2.56027 R4 2.52870 0.00000 -0.00000 -0.00013 -0.00013 2.52857 R5 2.64240 0.00000 -0.00000 -0.00005 -0.00005 2.64235 R6 1.83999 -0.00000 -0.00000 -0.00027 -0.00027 1.83972 R7 2.54705 0.00000 0.00001 -0.00019 -0.00019 2.54687 R8 2.54725 -0.00000 -0.00000 -0.00032 -0.00033 2.54692 R9 2.71968 0.00000 0.00000 -0.00011 -0.00011 2.71957 R10 2.49544 0.00000 0.00000 0.00020 0.00021 2.49565 R11 2.56541 0.00000 0.00000 -0.00007 -0.00006 2.56535 R12 2.48961 0.00000 -0.00000 0.00019 0.00019 2.48980 R13 2.46129 -0.00000 -0.00001 -0.00041 -0.00042 2.46087 R14 2.60127 0.00000 0.00000 0.00016 0.00016 2.60143 R15 2.19526 -0.00000 0.00000 -0.00019 -0.00019 2.19507 R16 2.04341 0.00000 0.00000 0.00016 0.00016 2.04358 R17 2.04370 0.00000 -0.00000 -0.00013 -0.00013 2.04357 R18 2.93211 -0.00000 -0.00000 -0.00052 -0.00052 2.93159 R19 2.06357 -0.00000 -0.00000 -0.00001 -0.00002 2.06356 R20 2.06302 -0.00000 -0.00000 -0.00015 -0.00015 2.06287 R21 2.95279 -0.00000 -0.00001 0.00007 0.00006 2.95286 R22 2.87474 0.00000 0.00000 -0.00052 -0.00052 2.87423 R23 2.89424 -0.00000 -0.00000 0.00004 0.00004 2.89428 R24 2.83684 -0.00000 -0.00000 -0.00033 -0.00034 2.83650 R25 2.06722 -0.00000 -0.00001 -0.00007 -0.00008 2.06714 R26 2.06373 0.00000 0.00000 -0.00004 -0.00003 2.06369 R27 2.06575 0.00000 0.00000 0.00008 0.00008 2.06583 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00045 0.00044 2.59141 R30 2.04167 0.00000 0.00000 0.00026 0.00026 2.04194 R31 2.77411 -0.00000 -0.00000 0.00016 0.00016 2.77427 R32 2.70176 -0.00000 -0.00000 0.00021 0.00021 2.70197 R33 2.64775 0.00000 0.00000 0.00025 0.00026 2.64800 R34 2.64694 0.00000 -0.00000 0.00019 0.00019 2.64713 R35 2.61627 0.00000 0.00000 0.00006 0.00006 2.61633 R36 2.05125 0.00000 0.00000 0.00007 0.00007 2.05132 R37 2.64785 -0.00000 0.00000 0.00015 0.00015 2.64800 R38 2.05003 -0.00000 0.00000 0.00009 0.00009 2.05012 R39 2.64595 -0.00000 -0.00000 -0.00005 -0.00005 2.64590 R40 2.61816 0.00000 -0.00000 0.00023 0.00023 2.61839 R41 2.05007 -0.00000 -0.00000 0.00009 0.00009 2.05015 R42 2.04910 0.00000 -0.00000 0.00001 0.00001 2.04910 R43 2.63422 0.00000 0.00000 -0.00017 -0.00017 2.63405 R44 2.63652 0.00000 -0.00000 0.00011 0.00011 2.63663 R45 2.61992 0.00000 0.00000 -0.00020 -0.00020 2.61972 R46 2.04601 0.00000 0.00000 -0.00024 -0.00024 2.04578 R47 2.62000 -0.00000 -0.00000 -0.00011 -0.00011 2.61989 R48 2.62816 -0.00000 -0.00000 0.00015 0.00015 2.62831 R49 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.009925 0.000006 NO RMS Displacement 0.001870 0.000004 NO Predicted change in Energy=-1.389120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990738 7.931657 6.654540 2 9 0 -2.047888 10.787803 2.832109 3 9 0 2.369274 9.506630 -0.032068 4 8 0 1.062519 8.402768 4.433728 5 7 0 1.116360 11.122562 5.114847 6 7 0 2.080617 10.828915 6.009494 7 7 0 2.797202 12.407856 4.554128 8 7 0 -0.504613 7.373023 6.473981 9 7 0 3.791580 4.334173 11.989925 10 6 0 3.062982 11.626858 5.632216 11 6 0 1.563689 12.056679 4.252402 12 6 0 -0.124778 10.394090 5.119216 13 6 0 -0.076868 9.168821 4.168930 14 6 0 -1.367295 8.306665 4.351023 15 6 0 -1.345850 7.085309 3.427128 16 6 0 -1.492240 7.859397 5.778387 17 6 0 -2.205539 7.260689 8.024486 18 6 0 -0.880332 7.034190 7.754253 19 6 0 3.002907 4.798131 11.274378 20 6 0 0.115844 6.470263 8.673424 21 6 0 -0.119532 6.404409 10.053206 22 6 0 0.821552 5.856206 10.908006 23 6 0 2.029304 5.365409 10.394218 24 6 0 2.278887 5.436202 9.018313 25 6 0 1.329543 5.984034 8.170677 26 6 0 0.036790 9.654509 2.732074 27 6 0 1.163454 9.343208 1.972724 28 6 0 1.277977 9.819874 0.676002 29 6 0 0.302015 10.610791 0.089476 30 6 0 -0.826806 10.929748 0.836789 31 6 0 -0.938643 10.450723 2.131009 32 1 0 4.006268 11.649906 6.160549 33 1 0 0.963042 12.440293 3.439069 34 1 0 0.942586 8.017961 5.319909 35 1 0 -2.231577 8.931188 4.106963 36 1 0 -2.753313 7.050305 8.931824 37 1 0 -1.039198 6.804357 10.468651 38 1 0 0.634953 5.811895 11.975794 39 1 0 3.215769 5.059000 8.622122 40 1 0 1.517294 6.034911 7.103929 41 1 0 1.948477 8.738219 2.408271 42 1 0 0.430613 10.966003 -0.926619 43 1 0 -1.623021 11.544586 0.431743 44 1 0 -0.941847 11.062023 4.838683 45 1 0 -0.279568 10.059055 6.146560 46 1 0 -0.449840 6.491896 3.621095 47 1 0 -2.227607 6.460517 3.592065 48 1 0 -1.333762 7.399302 2.380333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863899 0.000000 3 F 8.713265 5.418139 0.000000 4 O 4.645734 4.234171 4.782201 0.000000 5 N 5.424093 3.916047 5.538209 2.804300 0.000000 6 N 5.876123 5.209800 6.191303 3.066879 1.347744 7 N 7.612381 5.391180 5.443659 4.366274 2.188977 8 N 2.554505 5.225481 7.425643 2.771084 4.305094 9 N 9.349228 12.633857 13.164558 9.005408 10.025255 10 C 7.165695 5.887751 6.087751 3.979068 2.076373 11 C 6.597642 4.082985 5.050584 3.692575 1.347772 12 C 4.078544 3.014005 5.791684 2.417629 1.439136 13 C 4.024856 2.879777 4.872998 1.398269 2.477025 14 C 2.842954 2.987700 5.883311 2.433119 3.831610 15 C 3.719967 3.815150 5.624142 2.923898 5.020984 16 C 1.737343 4.191046 7.168407 2.937712 4.230050 17 C 1.715660 6.279026 9.533164 4.987794 5.866436 18 C 2.543350 6.299231 8.792025 4.083328 5.260041 19 C 8.190584 11.517752 12.264060 7.972014 9.027586 20 C 3.982765 7.579172 9.491209 4.754555 5.942086 21 C 4.703961 8.664696 10.841157 6.080232 6.940878 22 C 6.077255 9.888097 11.636420 6.961274 7.834674 23 C 6.765474 10.159298 11.223757 6.759265 7.864479 24 C 6.291555 9.253634 9.924009 5.594506 6.994512 25 C 4.975614 7.936218 8.987477 4.459414 5.982308 26 C 5.245940 2.374921 3.619783 2.348318 2.999709 27 C 6.416322 3.624654 2.345186 2.636504 3.611268 28 C 7.584867 4.080081 1.338063 4.021830 4.628872 29 C 7.817931 3.615994 2.346807 4.932165 5.116583 30 C 6.893285 2.343607 3.604872 4.784678 4.702643 31 C 5.569481 1.354839 4.063560 3.674408 3.684791 32 H 7.938987 6.962367 6.754398 4.710783 3.118198 33 H 6.804369 3.487812 4.757380 4.159429 2.137324 34 H 4.154483 4.775365 5.735436 0.973539 3.116215 35 H 2.839988 2.259649 6.215347 3.352174 4.126334 36 H 2.453401 7.188396 10.612529 6.051661 6.791683 37 H 4.430210 8.671913 11.365961 6.587293 7.208089 38 H 6.778995 10.750082 12.682574 7.986125 8.689507 39 H 7.116478 9.697913 9.766932 5.775805 7.312679 40 H 4.911410 7.317715 7.981300 3.597713 5.477352 41 H 6.563321 4.511249 2.592833 2.236051 3.701764 42 H 8.853636 4.505858 2.586194 5.975182 6.082275 43 H 7.324419 2.552448 4.506307 5.753175 5.441854 44 H 4.158664 2.307567 6.091551 3.354565 2.077534 45 H 3.483434 3.826698 6.745145 2.734644 2.035705 46 H 4.210803 4.650921 5.511953 2.568859 5.111491 47 H 3.482150 4.397184 6.598822 3.912245 5.935961 48 H 4.614955 3.492279 4.896222 3.311425 5.229084 6 7 8 9 10 6 N 0.000000 7 N 2.263767 0.000000 8 N 4.340777 6.319601 0.000000 9 N 8.993032 11.021082 7.623485 0.000000 10 C 1.320642 1.357524 5.615284 9.702298 0.000000 11 C 2.204992 1.317543 5.581211 11.156606 2.082429 12 C 2.417733 3.593404 3.332643 9.963288 3.456111 13 C 3.286081 4.347414 2.953153 9.975303 4.247566 14 C 4.582615 5.848423 2.474441 10.037306 5.682648 15 C 5.694196 6.838459 3.173921 10.357772 6.702677 16 C 4.651532 6.370762 1.302236 8.884209 5.913136 17 C 5.929887 7.972712 2.304308 7.762386 7.248703 18 C 5.119701 7.255436 1.376616 6.859867 6.414466 19 C 8.058534 10.154408 6.478933 1.161581 8.858280 20 C 5.473088 7.708002 2.457130 5.391948 6.672708 21 C 6.385022 8.648039 3.727915 4.830481 7.546358 22 C 7.092848 9.338045 4.870321 3.508304 8.133781 23 C 7.005592 9.181088 5.081290 2.591399 7.934160 24 C 6.178483 8.294671 4.239431 3.511864 7.099625 25 C 5.357956 7.516578 2.858705 4.834286 6.425734 26 C 4.037070 4.303566 4.415898 11.318667 4.632367 27 C 4.398184 4.327222 5.188968 11.503991 4.713295 28 C 5.487124 4.903627 6.540739 12.822480 5.569156 29 C 6.185274 5.421118 7.203867 13.899414 6.275134 30 C 5.934657 5.397856 6.673233 13.755856 6.213899 31 C 4.929665 4.863991 5.340601 12.529382 5.445617 32 H 2.098804 2.148701 6.223987 9.356692 1.081414 33 H 3.233047 2.146754 6.086208 12.117217 3.143456 34 H 3.110000 4.826718 1.960156 8.134874 4.197351 35 H 5.080945 6.129911 3.318593 10.933987 6.133954 36 H 6.795938 8.869938 3.346908 7.717835 8.103180 37 H 6.768633 9.005485 4.070203 5.634936 7.967151 38 H 7.928251 10.161848 5.831438 3.485421 8.941482 39 H 6.434773 8.410081 4.879595 3.492711 7.218008 40 H 4.949503 6.982412 2.505092 5.651358 5.985395 41 H 4.166206 4.334890 4.940790 10.705174 4.469920 42 H 7.130986 6.141520 8.279676 14.903503 7.098198 43 H 6.733530 6.105544 7.427073 14.659453 7.000737 44 H 3.249681 3.984060 4.058829 10.899980 4.121576 45 H 2.486351 4.185597 2.715256 9.137475 3.727626 46 H 5.560341 6.812666 2.986359 9.627187 6.538529 47 H 6.594516 7.845069 3.479485 10.548744 7.670960 48 H 6.049052 6.846595 4.176857 11.314080 6.912187 11 12 13 14 15 11 C 0.000000 12 C 2.523190 0.000000 13 C 3.322367 1.551330 0.000000 14 C 4.760566 2.547805 1.562584 0.000000 15 C 5.819022 3.911805 2.549825 1.531586 0.000000 16 C 5.411516 2.954510 2.511617 1.501009 2.479731 17 C 7.171974 4.752721 4.799741 3.910377 4.680334 18 C 6.592541 4.336267 4.249323 3.665829 4.352395 19 C 10.201275 8.887249 8.892431 8.907374 9.258628 20 C 7.269782 5.299689 5.254504 4.924959 5.480735 21 C 8.272286 6.345222 6.501423 6.139249 6.772917 22 C 9.126538 7.416065 7.562785 7.334155 7.884914 23 C 9.094602 7.599562 7.593162 7.530476 7.930326 24 C 8.188780 6.749905 6.557327 6.581626 6.864374 25 C 7.230817 5.556533 5.304228 5.220853 5.556239 26 C 3.226955 2.504303 1.520975 2.531626 2.999263 27 C 3.566517 3.558695 2.528267 3.624282 3.675596 28 C 4.227951 4.694635 3.802634 4.774206 4.683055 29 C 4.583925 5.052465 4.343360 5.124098 5.126832 30 C 4.318663 4.372523 3.842713 4.418431 4.664652 31 C 3.652542 3.097574 2.557157 3.115957 3.629291 32 H 3.126129 4.441508 5.176325 6.582311 7.546676 33 H 1.081410 2.862376 3.509508 4.832081 5.831551 34 H 4.223338 2.612573 1.920552 2.521436 3.112780 35 H 4.918729 2.757416 2.168659 1.093882 2.157304 36 H 8.099214 5.711923 5.859746 4.948052 5.681889 37 H 8.544218 6.506827 6.797297 6.307927 7.053795 38 H 9.975503 8.281688 8.527764 8.268615 8.867066 39 H 8.413758 7.203665 6.896593 7.056493 7.204322 40 H 6.662960 5.063391 4.580061 4.589140 4.777007 41 H 3.815895 3.793352 2.717970 3.867152 3.823973 42 H 5.412550 6.098169 5.426972 6.177221 6.096779 43 H 5.001479 5.053789 4.690567 5.090215 5.379062 44 H 2.758764 1.091987 2.186544 2.830338 4.239100 45 H 3.312994 1.091624 2.178216 2.734588 4.168386 46 H 5.951441 4.192511 2.757745 2.160534 1.092060 47 H 6.791685 4.714560 3.506188 2.173572 1.093190 48 H 5.795776 4.234605 2.812482 2.169804 1.092939 16 17 18 19 20 16 C 0.000000 17 C 2.431503 0.000000 18 C 2.226981 1.371313 0.000000 19 C 7.731986 6.614673 5.698314 0.000000 20 C 3.591220 2.536673 1.468078 4.230381 0.000000 21 C 4.719682 3.033207 2.502124 3.717662 1.401263 22 C 5.973223 4.410277 3.772296 2.451950 2.422488 23 C 6.318793 5.209761 4.268516 1.429821 2.800565 24 C 5.530858 4.942319 3.759265 2.453806 2.422186 25 C 4.147589 3.761386 2.481891 3.720144 1.400799 26 C 3.852322 6.226398 5.738420 10.264171 6.741313 27 C 4.872113 7.232622 6.552458 10.514850 7.365506 28 C 6.127961 8.525522 7.906958 11.854065 8.748097 29 C 6.569112 8.970808 8.540424 12.891232 9.532198 30 C 5.855703 8.186934 7.939116 12.696720 9.065784 31 C 4.508304 6.820148 6.580043 11.449402 7.730407 32 H 6.689365 7.831095 6.908227 8.608415 6.948284 33 H 5.699600 7.608828 7.158547 11.133542 7.984827 34 H 2.482685 4.218873 3.196384 7.075869 3.784829 35 H 2.118729 4.258900 4.327492 9.790496 5.693777 36 H 3.491289 1.080546 2.212462 6.610137 2.938584 37 H 4.828761 2.746367 2.728739 4.583967 2.160690 38 H 6.864769 5.077424 4.648817 2.669627 3.407135 39 H 6.172066 5.881767 4.629537 2.673541 3.406440 40 H 3.760732 4.026096 2.677703 4.596664 2.148700 41 H 4.895768 7.140085 6.283741 9.759301 6.910449 42 H 7.635802 10.039967 9.619526 13.911278 10.605262 43 H 6.494947 8.737325 8.632174 13.582216 9.833499 44 H 3.382720 5.118242 4.972703 9.808955 6.075212 45 H 2.538626 3.881601 3.477845 8.046520 4.406906 46 H 2.758725 4.802434 4.190752 8.565222 5.083944 47 H 2.697708 4.504122 4.412262 9.441384 5.595718 48 H 3.432721 5.712764 5.405360 10.231169 6.524374 21 22 23 24 25 21 C 0.000000 22 C 1.384503 0.000000 23 C 2.411080 1.401259 0.000000 24 C 2.785828 2.423049 1.400148 0.000000 25 C 2.412560 2.786999 2.411741 1.385590 0.000000 26 C 8.011651 9.049244 9.004162 7.895436 6.687450 27 C 8.693491 9.597674 9.353830 8.133217 7.051685 28 C 10.077222 10.982391 10.716831 9.476949 8.419411 29 C 10.823460 11.828635 11.691247 10.507546 9.368485 30 C 10.291807 11.396813 11.422070 10.332557 9.104716 31 C 8.933353 10.061985 10.146415 9.106749 7.846882 32 H 7.725947 8.139271 7.831171 7.054132 6.580850 33 H 9.019461 9.957673 9.978226 9.050785 8.012847 34 H 5.112313 5.992885 5.828001 4.704187 3.523276 35 H 6.797290 8.064199 8.390439 7.528650 6.154759 36 H 2.934533 4.255682 5.277395 5.285437 4.287888 37 H 1.085514 2.134108 3.389959 3.871048 3.400669 38 H 2.148642 1.084874 2.155214 3.404461 3.871821 39 H 3.870705 3.404861 2.154509 1.084895 2.148799 40 H 3.393224 3.871305 3.396526 2.145541 1.084340 41 H 8.256413 9.045521 8.669355 7.396292 6.416692 42 H 11.902410 12.896558 12.731214 11.528074 10.410999 43 H 11.011560 12.169047 12.278950 11.236834 9.976396 44 H 7.039945 8.188211 8.493710 7.713125 6.484394 45 H 5.352003 6.445757 6.738234 6.013604 4.826187 46 H 6.441181 7.424259 7.300022 6.139251 4.911499 47 H 6.796578 7.948934 8.098755 7.127544 5.817563 48 H 7.831803 8.930158 8.925765 7.808186 6.528726 26 27 28 29 30 26 C 0.000000 27 C 1.393877 0.000000 28 C 2.407348 1.386295 0.000000 29 C 2.822791 2.428058 1.386385 0.000000 30 C 2.442160 2.787220 2.384908 1.390844 0.000000 31 C 1.395244 2.381271 2.725513 2.394308 1.384550 32 H 5.611845 5.562403 6.393188 7.187432 7.226317 33 H 3.019666 3.432532 3.821037 3.873476 3.501024 34 H 3.193062 3.606759 4.992520 5.872864 5.630952 35 H 2.749364 4.031250 4.987808 5.037893 4.081871 36 H 7.280347 8.308281 9.595854 10.009956 9.181019 37 H 8.314790 9.136642 10.505171 11.136206 10.480302 38 H 10.028451 10.621247 12.006776 12.822824 12.345307 39 H 8.118945 8.171960 9.463709 10.588597 10.555544 40 H 5.865704 6.115496 7.463341 8.462749 8.290433 41 H 2.144523 1.082578 2.149490 3.405022 3.869697 42 H 3.906552 3.402456 2.144768 1.084049 2.166108 43 H 3.408650 3.871063 3.383797 2.166768 1.084456 44 H 2.715996 3.949727 4.878368 4.930089 4.005733 45 H 3.452891 4.473886 5.692992 6.109904 5.408442 46 H 3.321037 3.667400 4.768057 5.477492 5.252523 47 H 4.008573 4.736187 5.663729 5.990984 5.433951 48 H 2.662347 3.190769 3.947796 4.270534 3.886333 31 32 33 34 35 31 C 0.000000 32 H 6.490560 0.000000 33 H 3.047264 4.158412 0.000000 34 H 4.430173 4.825335 4.805726 0.000000 35 H 2.808035 7.107697 4.792233 3.518598 0.000000 36 H 7.817093 8.632973 8.545971 5.257562 5.204730 37 H 9.100679 8.215584 9.229722 5.648880 6.812947 38 H 10.996122 8.903101 10.812908 7.018701 8.936749 39 H 9.405549 7.079850 9.296359 4.982712 8.065611 40 H 7.089495 6.213946 7.400494 2.728644 5.605734 41 H 3.368234 5.176101 3.967239 3.163577 4.516154 42 H 3.389611 7.967496 4.638561 6.926195 6.046873 43 H 2.133640 8.032385 4.066206 6.550847 4.550543 44 H 2.775824 5.155268 2.736266 3.612338 2.596012 45 H 4.088084 4.571586 3.813775 2.518547 3.040128 46 H 4.258121 7.273981 6.116600 2.674639 3.059542 47 H 4.440479 8.508118 6.779482 3.932073 2.523757 48 H 3.086981 7.802153 5.639843 3.769032 2.476690 36 37 38 39 40 36 H 0.000000 37 H 2.315279 0.000000 38 H 4.720143 2.461553 0.000000 39 H 6.300091 4.955874 4.298206 0.000000 40 H 4.755030 4.295237 4.956141 2.478332 0.000000 41 H 8.216606 8.811115 10.090897 7.331754 5.435346 42 H 11.075151 12.220140 13.895281 11.568415 9.486108 43 H 9.681297 11.115312 13.085385 11.513428 9.205225 44 H 6.010748 7.059301 8.999361 8.224139 6.037431 45 H 4.788495 5.463567 7.270123 6.583794 4.509878 46 H 5.815638 6.879971 8.452228 6.363973 4.025988 47 H 5.397892 6.986986 8.882672 7.542948 5.151564 48 H 6.712597 8.115517 9.923133 8.070636 5.683523 41 42 43 44 45 41 H 0.000000 42 H 4.288173 0.000000 43 H 4.953580 2.529292 0.000000 44 H 4.434066 5.927190 4.485308 0.000000 45 H 4.547922 7.166364 6.055642 1.776260 0.000000 46 H 3.502689 6.440073 6.089171 4.755066 4.373967 47 H 4.901935 6.912600 6.016720 4.937721 4.823875 48 H 3.544936 5.174003 4.589559 4.428612 4.729701 46 47 48 46 H 0.000000 47 H 1.778281 0.000000 48 H 1.773187 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2339915 0.0735615 0.0657895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.7165798500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.6791555518 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000864 -0.000024 0.000037 Rot= 1.000000 -0.000000 -0.000016 0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76754892 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008497 -0.000093824 0.000036711 2 9 0.000038854 0.000031741 0.000025411 3 9 0.000054253 -0.000027112 -0.000037024 4 8 0.000064213 -0.000026757 -0.000120627 5 7 -0.000161557 -0.000045038 0.000177297 6 7 0.000131923 0.000119340 -0.000044178 7 7 0.000010976 -0.000018663 -0.000017600 8 7 0.000100405 -0.000189736 0.000222749 9 7 0.000150489 -0.000057981 0.000177658 10 6 0.000018005 -0.000044235 0.000046322 11 6 0.000198600 0.000060723 0.000030300 12 6 -0.000035287 0.000061653 -0.000124525 13 6 -0.000027808 -0.000148386 0.000026827 14 6 0.000036397 -0.000067744 -0.000058996 15 6 -0.000037330 -0.000003313 -0.000048830 16 6 -0.000103323 0.000220894 -0.000063992 17 6 0.000159580 0.000004789 0.000060848 18 6 -0.000175825 0.000012968 0.000048246 19 6 -0.000182917 0.000067322 -0.000277645 20 6 0.000003807 -0.000061373 0.000016120 21 6 0.000044186 0.000052069 -0.000071194 22 6 -0.000010187 -0.000021691 -0.000004188 23 6 -0.000055298 0.000041369 0.000096676 24 6 -0.000001100 0.000026299 -0.000092541 25 6 -0.000052773 -0.000054466 0.000104652 26 6 -0.000170932 0.000101231 -0.000109200 27 6 -0.000003304 0.000012172 0.000017111 28 6 -0.000002343 0.000031290 -0.000050288 29 6 -0.000097229 0.000075506 0.000020893 30 6 0.000019853 -0.000017111 0.000050257 31 6 0.000000265 -0.000069951 -0.000143454 32 1 -0.000052443 0.000017434 -0.000035051 33 1 -0.000051299 0.000033615 0.000002636 34 1 -0.000023237 -0.000024819 0.000163321 35 1 0.000005574 0.000042716 -0.000018098 36 1 0.000076042 0.000012549 -0.000067271 37 1 0.000012728 -0.000000695 -0.000033135 38 1 0.000016431 -0.000016258 -0.000030604 39 1 -0.000015499 0.000021219 0.000028544 40 1 0.000019312 0.000015436 0.000012227 41 1 0.000065354 -0.000040949 0.000037327 42 1 0.000007480 -0.000000704 0.000006158 43 1 0.000025638 -0.000024308 0.000013305 44 1 -0.000036185 -0.000022236 -0.000014052 45 1 0.000012995 -0.000000062 0.000035650 46 1 0.000012693 -0.000002797 0.000010329 47 1 0.000017699 0.000018795 -0.000001433 48 1 0.000000619 -0.000000921 -0.000003646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277645 RMS 0.000076959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236768 RMS 0.000052862 Search for a local minimum. Step number 91 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= 1.61D-06 DEPred=-1.39D-08 R=-1.16D+02 Trust test=-1.16D+02 RLast= 1.18D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00134 0.00198 0.00293 0.00328 Eigenvalues --- 0.00551 0.00831 0.00970 0.01399 0.01499 Eigenvalues --- 0.01720 0.01835 0.01910 0.02036 0.02055 Eigenvalues --- 0.02084 0.02130 0.02133 0.02163 0.02176 Eigenvalues --- 0.02192 0.02203 0.02225 0.02234 0.02242 Eigenvalues --- 0.02274 0.02287 0.02328 0.02341 0.02388 Eigenvalues --- 0.02555 0.02938 0.03414 0.04247 0.04532 Eigenvalues --- 0.04869 0.04927 0.05254 0.05370 0.05586 Eigenvalues --- 0.05679 0.05836 0.06240 0.06515 0.07112 Eigenvalues --- 0.07807 0.08030 0.08483 0.09598 0.11719 Eigenvalues --- 0.12736 0.14358 0.14735 0.14890 0.14899 Eigenvalues --- 0.15571 0.15710 0.15726 0.15838 0.15941 Eigenvalues --- 0.15982 0.15985 0.16013 0.16831 0.17307 Eigenvalues --- 0.18230 0.18947 0.19801 0.19974 0.20533 Eigenvalues --- 0.20806 0.22040 0.22247 0.22524 0.22734 Eigenvalues --- 0.22909 0.23260 0.23697 0.24326 0.24395 Eigenvalues --- 0.24561 0.24899 0.25023 0.25918 0.26822 Eigenvalues --- 0.27144 0.27956 0.28965 0.29336 0.30833 Eigenvalues --- 0.32046 0.33215 0.33581 0.33960 0.34196 Eigenvalues --- 0.34536 0.34562 0.34646 0.35017 0.35130 Eigenvalues --- 0.35304 0.35499 0.35511 0.35597 0.35688 Eigenvalues --- 0.35775 0.36132 0.36434 0.36663 0.37482 Eigenvalues --- 0.37881 0.38290 0.39187 0.41479 0.41599 Eigenvalues --- 0.42579 0.43085 0.44911 0.45651 0.45796 Eigenvalues --- 0.46268 0.47200 0.47419 0.47550 0.47834 Eigenvalues --- 0.47981 0.49502 0.50596 0.51086 0.51583 Eigenvalues --- 0.52316 0.53080 0.55671 0.57142 0.58426 Eigenvalues --- 0.63289 0.66655 1.24593 Eigenvalue 1 is 6.67D-06 Eigenvector: D19 D18 D17 D76 D13 1 -0.35304 -0.34976 -0.34564 0.27130 0.27063 D74 D75 D73 D12 D9 1 0.26248 0.25639 0.24757 0.18432 -0.15920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.21465097D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25247 0.74753 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00173026 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28310 0.00003 0.00013 0.00005 0.00018 3.28328 R2 3.24213 -0.00001 -0.00009 -0.00006 -0.00014 3.24198 R3 2.56027 -0.00001 0.00003 0.00000 0.00004 2.56031 R4 2.52857 0.00007 0.00010 0.00004 0.00014 2.52871 R5 2.64235 0.00007 0.00004 0.00003 0.00007 2.64241 R6 1.83972 0.00016 0.00020 0.00007 0.00028 1.84000 R7 2.54687 0.00006 0.00014 0.00008 0.00021 2.54708 R8 2.54692 0.00012 0.00024 0.00009 0.00034 2.54726 R9 2.71957 0.00015 0.00008 0.00001 0.00009 2.71966 R10 2.49565 -0.00005 -0.00015 -0.00007 -0.00022 2.49543 R11 2.56535 -0.00003 0.00005 0.00001 0.00006 2.56541 R12 2.48980 -0.00002 -0.00014 -0.00006 -0.00020 2.48960 R13 2.46087 0.00024 0.00031 0.00011 0.00043 2.46129 R14 2.60143 -0.00004 -0.00012 -0.00004 -0.00016 2.60127 R15 2.19507 0.00023 0.00014 0.00005 0.00020 2.19527 R16 2.04358 -0.00006 -0.00012 -0.00005 -0.00017 2.04341 R17 2.04357 0.00004 0.00010 0.00004 0.00014 2.04371 R18 2.93159 0.00016 0.00039 0.00010 0.00049 2.93208 R19 2.06356 0.00002 0.00001 0.00001 0.00002 2.06358 R20 2.06287 0.00003 0.00011 0.00005 0.00016 2.06304 R21 2.95286 0.00001 -0.00005 -0.00006 -0.00011 2.95275 R22 2.87423 0.00018 0.00039 0.00013 0.00052 2.87474 R23 2.89428 0.00002 -0.00003 -0.00002 -0.00006 2.89422 R24 2.83650 0.00017 0.00025 0.00008 0.00033 2.83683 R25 2.06714 0.00002 0.00006 0.00004 0.00010 2.06723 R26 2.06369 0.00001 0.00002 0.00001 0.00004 2.06373 R27 2.06583 -0.00002 -0.00006 -0.00002 -0.00008 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59141 -0.00023 -0.00033 -0.00012 -0.00045 2.59095 R30 2.04194 -0.00010 -0.00020 -0.00008 -0.00027 2.04166 R31 2.77427 -0.00010 -0.00012 -0.00004 -0.00016 2.77410 R32 2.70197 -0.00009 -0.00016 -0.00007 -0.00022 2.70175 R33 2.64800 -0.00012 -0.00019 -0.00006 -0.00025 2.64775 R34 2.64713 -0.00009 -0.00014 -0.00006 -0.00020 2.64693 R35 2.61633 -0.00004 -0.00004 -0.00002 -0.00006 2.61627 R36 2.05132 -0.00002 -0.00005 -0.00002 -0.00007 2.05125 R37 2.64800 -0.00007 -0.00011 -0.00004 -0.00015 2.64784 R38 2.05012 -0.00003 -0.00007 -0.00003 -0.00009 2.05002 R39 2.64590 -0.00002 0.00004 0.00001 0.00005 2.64594 R40 2.61839 -0.00011 -0.00017 -0.00006 -0.00024 2.61815 R41 2.05015 -0.00003 -0.00007 -0.00003 -0.00009 2.05006 R42 2.04910 -0.00001 -0.00001 -0.00000 -0.00001 2.04910 R43 2.63405 0.00007 0.00013 0.00006 0.00019 2.63423 R44 2.63663 -0.00004 -0.00009 -0.00004 -0.00012 2.63650 R45 2.61972 0.00010 0.00015 0.00006 0.00021 2.61993 R46 2.04578 0.00009 0.00018 0.00007 0.00025 2.04603 R47 2.61989 0.00005 0.00009 0.00004 0.00012 2.62001 R48 2.62831 -0.00006 -0.00011 -0.00004 -0.00016 2.62816 R49 2.04856 -0.00001 -0.00001 -0.00000 -0.00001 2.04854 R50 2.61642 -0.00009 -0.00015 -0.00006 -0.00021 2.61621 R51 2.04933 -0.00004 -0.00007 -0.00003 -0.00010 2.04922 A1 1.56247 0.00004 0.00007 0.00002 0.00008 1.56255 A2 1.86351 -0.00004 -0.00010 -0.00001 -0.00011 1.86339 A3 1.91593 -0.00014 -0.00030 -0.00011 -0.00041 1.91552 A4 2.09986 0.00009 0.00028 0.00004 0.00032 2.10017 A5 2.26401 0.00005 -0.00008 0.00001 -0.00008 2.26393 A6 1.78331 0.00008 0.00015 0.00005 0.00021 1.78351 A7 1.78423 -0.00001 -0.00005 -0.00000 -0.00006 1.78418 A8 1.96244 0.00000 -0.00003 -0.00003 -0.00006 1.96238 A9 2.01401 0.00001 0.00003 0.00001 0.00003 2.01405 A10 2.12017 0.00001 0.00010 0.00003 0.00013 2.12030 A11 2.14898 -0.00002 -0.00012 -0.00004 -0.00016 2.14882 A12 1.92722 0.00006 0.00017 0.00005 0.00022 1.92745 A13 2.14455 -0.00005 -0.00029 -0.00008 -0.00037 2.14418 A14 2.21141 -0.00001 0.00011 0.00003 0.00015 2.21156 A15 1.95121 0.00024 0.00066 0.00020 0.00087 1.95207 A16 1.91229 -0.00003 0.00005 0.00004 0.00009 1.91239 A17 1.85511 -0.00010 -0.00017 -0.00007 -0.00023 1.85488 A18 1.92714 -0.00008 -0.00032 -0.00011 -0.00043 1.92670 A19 1.91608 -0.00006 -0.00014 -0.00004 -0.00017 1.91591 A20 1.90012 0.00003 -0.00010 -0.00003 -0.00013 1.89999 A21 1.91970 0.00000 0.00030 0.00012 0.00041 1.92011 A22 1.92685 0.00001 -0.00003 -0.00000 -0.00004 1.92682 A23 1.86811 0.00004 0.00027 0.00013 0.00040 1.86851 A24 1.91654 -0.00003 -0.00033 -0.00019 -0.00051 1.91602 A25 1.90581 0.00000 -0.00028 -0.00009 -0.00037 1.90544 A26 1.92622 -0.00003 0.00009 0.00005 0.00014 1.92636 A27 1.93706 -0.00001 0.00002 0.00002 0.00004 1.93710 A28 1.92194 0.00005 0.00003 -0.00005 -0.00002 1.92192 A29 1.88755 -0.00004 -0.00034 -0.00009 -0.00042 1.88713 A30 1.91471 0.00000 0.00032 0.00009 0.00041 1.91512 A31 1.90896 0.00001 0.00003 0.00002 0.00006 1.90902 A32 1.89286 -0.00001 -0.00008 -0.00001 -0.00009 1.89277 A33 1.91523 -0.00001 -0.00007 -0.00001 -0.00008 1.91516 A34 1.93206 -0.00001 -0.00004 -0.00003 -0.00007 1.93199 A35 1.92710 0.00001 -0.00002 0.00001 -0.00002 1.92708 A36 1.90120 0.00001 0.00004 0.00000 0.00005 1.90125 A37 1.89352 0.00000 0.00005 0.00003 0.00008 1.89360 A38 1.89402 0.00000 0.00004 0.00000 0.00004 1.89406 A39 1.98264 -0.00014 -0.00021 -0.00006 -0.00027 1.98237 A40 2.14001 0.00001 0.00002 -0.00002 0.00000 2.14001 A41 2.16049 0.00013 0.00018 0.00008 0.00026 2.16075 A42 1.92786 0.00003 0.00001 0.00001 0.00002 1.92788 A43 2.11138 0.00002 0.00016 0.00003 0.00019 2.11156 A44 2.24364 -0.00005 -0.00018 -0.00004 -0.00022 2.24342 A45 1.98927 0.00006 0.00017 0.00006 0.00023 1.98950 A46 2.08476 0.00001 0.00001 -0.00000 0.00001 2.08477 A47 2.20907 -0.00008 -0.00018 -0.00006 -0.00024 2.20883 A48 2.11833 -0.00008 -0.00018 -0.00006 -0.00024 2.11808 A49 2.09042 0.00005 0.00011 0.00004 0.00015 2.09057 A50 2.07444 0.00003 0.00007 0.00002 0.00009 2.07453 A51 2.10874 0.00000 0.00002 0.00001 0.00004 2.10878 A52 2.09653 -0.00003 -0.00012 -0.00003 -0.00015 2.09637 A53 2.07770 0.00003 0.00010 0.00002 0.00012 2.07782 A54 2.09228 -0.00003 -0.00012 -0.00004 -0.00016 2.09212 A55 2.10243 0.00003 0.00019 0.00006 0.00025 2.10267 A56 2.08844 -0.00000 -0.00007 -0.00002 -0.00009 2.08834 A57 2.09457 0.00003 0.00007 0.00003 0.00010 2.09467 A58 2.09855 -0.00005 -0.00017 -0.00006 -0.00023 2.09832 A59 2.09006 0.00002 0.00010 0.00003 0.00013 2.09019 A60 2.09326 -0.00003 -0.00008 -0.00002 -0.00011 2.09316 A61 2.08889 -0.00000 -0.00010 -0.00003 -0.00013 2.08876 A62 2.10104 0.00003 0.00018 0.00006 0.00024 2.10127 A63 2.10752 0.00000 -0.00000 0.00001 0.00001 2.10752 A64 2.07923 0.00001 0.00003 0.00001 0.00004 2.07927 A65 2.09641 -0.00001 -0.00002 -0.00001 -0.00004 2.09637 A66 2.09871 0.00004 -0.00009 -0.00002 -0.00011 2.09860 A67 2.13762 -0.00002 0.00013 0.00003 0.00015 2.13777 A68 2.04637 -0.00002 -0.00005 -0.00001 -0.00007 2.04631 A69 2.09389 -0.00003 -0.00005 -0.00002 -0.00007 2.09382 A70 2.08491 0.00001 0.00002 0.00001 0.00003 2.08494 A71 2.10433 0.00002 0.00002 0.00001 0.00003 2.10436 A72 2.07358 0.00001 0.00000 -0.00000 0.00000 2.07358 A73 2.07581 0.00002 0.00004 0.00002 0.00006 2.07586 A74 2.13380 -0.00003 -0.00004 -0.00002 -0.00006 2.13374 A75 2.06560 0.00000 -0.00001 0.00000 -0.00000 2.06559 A76 2.09436 -0.00001 -0.00006 -0.00002 -0.00008 2.09427 A77 2.12323 0.00001 0.00007 0.00002 0.00009 2.12332 A78 2.08113 0.00002 0.00004 0.00002 0.00006 2.08119 A79 2.12377 -0.00001 -0.00000 -0.00001 -0.00001 2.12376 A80 2.07828 -0.00001 -0.00004 -0.00001 -0.00005 2.07824 A81 2.08453 -0.00005 -0.00007 -0.00004 -0.00012 2.08442 A82 2.05304 -0.00001 -0.00004 0.00001 -0.00003 2.05301 A83 2.14558 0.00005 0.00010 0.00003 0.00014 2.14572 A84 3.14055 -0.00008 -0.00068 -0.00027 -0.00095 3.13960 A85 3.14553 -0.00006 -0.00073 -0.00028 -0.00102 3.14452 D1 -0.00147 0.00004 0.00068 0.00024 0.00092 -0.00054 D2 3.13033 0.00001 -0.00003 0.00002 -0.00002 3.13031 D3 0.00864 -0.00004 -0.00059 -0.00020 -0.00079 0.00784 D4 -3.10824 -0.00001 -0.00021 -0.00012 -0.00033 -3.10857 D5 1.17385 -0.00004 -0.00159 -0.00063 -0.00222 1.17163 D6 -0.94386 -0.00001 -0.00135 -0.00047 -0.00182 -0.94568 D7 -3.04087 -0.00001 -0.00160 -0.00060 -0.00221 -3.04308 D8 0.00968 -0.00002 0.00006 0.00008 0.00013 0.00981 D9 3.07117 -0.00001 -0.00114 -0.00068 -0.00181 3.06935 D10 -0.01210 0.00002 -0.00005 -0.00007 -0.00012 -0.01222 D11 3.13062 0.00003 0.00066 0.00031 0.00097 3.13159 D12 -3.06376 0.00002 0.00127 0.00077 0.00204 -3.06172 D13 0.07895 0.00002 0.00198 0.00116 0.00314 0.08209 D14 -1.60204 0.00003 0.00315 0.00086 0.00401 -1.59803 D15 2.53889 -0.00000 0.00307 0.00084 0.00391 2.54280 D16 0.48847 0.00003 0.00326 0.00089 0.00415 0.49261 D17 1.44150 0.00002 0.00169 -0.00007 0.00162 1.44312 D18 -0.70075 -0.00001 0.00161 -0.00009 0.00152 -0.69924 D19 -2.75118 0.00002 0.00179 -0.00004 0.00175 -2.74942 D20 -0.00454 0.00001 -0.00005 -0.00006 -0.00011 -0.00465 D21 3.12996 -0.00000 -0.00024 -0.00011 -0.00034 3.12961 D22 -0.00237 0.00000 0.00003 0.00002 0.00004 -0.00233 D23 -3.13674 0.00001 0.00021 0.00007 0.00028 -3.13646 D24 0.00852 -0.00001 0.00001 0.00004 0.00005 0.00857 D25 -3.13425 -0.00002 -0.00073 -0.00037 -0.00110 -3.13535 D26 -0.00620 -0.00003 -0.00057 -0.00021 -0.00078 -0.00698 D27 -3.13787 0.00000 0.00015 0.00002 0.00017 -3.13769 D28 0.01322 0.00000 0.00010 0.00005 0.00015 0.01338 D29 -3.14128 0.00001 0.00031 0.00012 0.00043 -3.14086 D30 0.88618 -0.00001 -0.00036 0.00004 -0.00032 0.88586 D31 3.01005 -0.00002 -0.00042 -0.00002 -0.00044 3.00961 D32 -1.15894 -0.00007 -0.00070 -0.00013 -0.00082 -1.15976 D33 3.01996 0.00005 -0.00006 0.00015 0.00009 3.02005 D34 -1.13936 0.00005 -0.00013 0.00010 -0.00003 -1.13939 D35 0.97484 -0.00001 -0.00040 -0.00001 -0.00041 0.97443 D36 -1.16812 0.00001 -0.00048 0.00002 -0.00046 -1.16858 D37 0.95575 -0.00000 -0.00054 -0.00003 -0.00057 0.95517 D38 3.06995 -0.00005 -0.00081 -0.00015 -0.00096 3.06899 D39 -1.01880 -0.00003 -0.00008 -0.00004 -0.00012 -1.01892 D40 1.10484 -0.00000 0.00036 0.00006 0.00042 1.10525 D41 -3.11280 -0.00001 0.00008 -0.00003 0.00005 -3.11275 D42 -3.13838 -0.00002 -0.00021 -0.00006 -0.00027 -3.13866 D43 -1.01475 0.00001 0.00023 0.00004 0.00026 -1.01448 D44 1.05080 -0.00000 -0.00005 -0.00005 -0.00010 1.05070 D45 1.04293 0.00001 0.00029 0.00014 0.00043 1.04336 D46 -3.11662 0.00004 0.00073 0.00024 0.00097 -3.11565 D47 -1.05107 0.00003 0.00045 0.00015 0.00060 -1.05047 D48 -0.03672 -0.00001 -0.00097 -0.00034 -0.00132 -0.03804 D49 3.13921 -0.00000 -0.00040 -0.00020 -0.00060 3.13861 D50 2.04075 0.00002 -0.00062 -0.00018 -0.00080 2.03995 D51 -1.06650 0.00003 -0.00005 -0.00004 -0.00009 -1.06659 D52 -2.13414 -0.00003 -0.00115 -0.00044 -0.00159 -2.13573 D53 1.04180 -0.00002 -0.00058 -0.00030 -0.00088 1.04092 D54 0.99573 0.00004 0.00056 0.00020 0.00076 0.99649 D55 3.09475 0.00004 0.00054 0.00018 0.00073 3.09548 D56 -1.09065 0.00004 0.00055 0.00017 0.00072 -1.08993 D57 -1.13213 -0.00002 0.00029 0.00018 0.00047 -1.13166 D58 0.96690 -0.00002 0.00027 0.00016 0.00044 0.96733 D59 3.06467 -0.00002 0.00028 0.00015 0.00044 3.06511 D60 3.07693 -0.00001 0.00018 0.00012 0.00030 3.07723 D61 -1.10723 -0.00002 0.00016 0.00010 0.00026 -1.10697 D62 0.99055 -0.00001 0.00017 0.00009 0.00026 0.99081 D63 2.36239 -0.00001 -0.00048 0.00008 -0.00040 2.36199 D64 -0.79000 -0.00005 -0.00127 -0.00017 -0.00144 -0.79144 D65 -1.78392 0.00001 -0.00022 0.00013 -0.00009 -1.78401 D66 1.34687 -0.00003 -0.00101 -0.00012 -0.00113 1.34574 D67 0.30011 0.00002 -0.00004 0.00021 0.00017 0.30028 D68 -2.85229 -0.00002 -0.00083 -0.00004 -0.00087 -2.85315 D69 -0.01405 0.00003 0.00041 0.00013 0.00054 -0.01350 D70 3.14155 0.00002 0.00019 0.00005 0.00024 -3.14139 D71 3.10045 0.00000 -0.00001 0.00005 0.00004 3.10049 D72 -0.02714 -0.00001 -0.00023 -0.00003 -0.00026 -0.02740 D73 2.87499 -0.00001 -0.00033 0.00039 0.00006 2.87505 D74 -0.26769 0.00000 0.00018 0.00058 0.00076 -0.26693 D75 -0.28129 -0.00000 -0.00009 0.00047 0.00038 -0.28091 D76 2.85921 0.00001 0.00041 0.00066 0.00108 2.86029 D77 3.12853 0.00000 0.00012 0.00007 0.00019 3.12871 D78 -0.03562 0.00001 0.00036 0.00018 0.00054 -0.03509 D79 -0.01199 -0.00001 -0.00038 -0.00012 -0.00051 -0.01249 D80 3.10705 -0.00000 -0.00015 -0.00001 -0.00016 3.10689 D81 -3.13101 -0.00002 -0.00066 -0.00027 -0.00094 -3.13194 D82 0.00352 0.00001 0.00009 0.00002 0.00011 0.00363 D83 0.00953 -0.00001 -0.00017 -0.00008 -0.00026 0.00927 D84 -3.13913 0.00002 0.00058 0.00021 0.00079 -3.13834 D85 0.00562 0.00002 0.00064 0.00024 0.00088 0.00650 D86 3.13719 0.00001 0.00039 0.00015 0.00053 3.13772 D87 -3.11365 0.00001 0.00041 0.00012 0.00054 -3.11312 D88 0.01791 0.00000 0.00016 0.00003 0.00019 0.01810 D89 -3.14109 -0.00002 -0.00061 -0.00024 -0.00085 3.14124 D90 0.00335 -0.00001 -0.00036 -0.00014 -0.00049 0.00285 D91 0.01044 -0.00001 -0.00036 -0.00016 -0.00051 0.00993 D92 -3.12830 -0.00000 -0.00010 -0.00005 -0.00015 -3.12845 D93 3.13868 -0.00000 0.00007 0.00004 0.00010 3.13878 D94 -0.00081 -0.00000 -0.00009 -0.00003 -0.00012 -0.00093 D95 -0.00577 -0.00001 -0.00019 -0.00006 -0.00025 -0.00603 D96 3.13792 -0.00001 -0.00035 -0.00013 -0.00048 3.13744 D97 -0.00074 0.00002 0.00045 0.00018 0.00063 -0.00011 D98 -3.13520 -0.00001 -0.00030 -0.00012 -0.00042 -3.13563 D99 3.13873 0.00002 0.00061 0.00025 0.00086 3.13959 D100 0.00427 -0.00001 -0.00015 -0.00005 -0.00020 0.00408 D101 -3.11043 0.00001 0.00053 0.00012 0.00066 -3.10978 D102 0.01898 0.00001 0.00043 0.00010 0.00053 0.01951 D103 -0.00143 0.00000 -0.00000 -0.00002 -0.00002 -0.00144 D104 3.12799 -0.00000 -0.00011 -0.00003 -0.00014 3.12785 D105 -0.02563 0.00002 0.00033 0.00013 0.00047 -0.02517 D106 3.10835 -0.00002 -0.00071 -0.00018 -0.00090 3.10745 D107 -3.13386 0.00003 0.00089 0.00027 0.00116 -3.13270 D108 0.00013 -0.00001 -0.00016 -0.00004 -0.00020 -0.00008 D109 -3.14140 0.00000 0.00014 0.00006 0.00021 -3.14119 D110 0.00184 0.00001 0.00017 0.00007 0.00023 0.00207 D111 0.01251 0.00001 0.00025 0.00008 0.00033 0.01284 D112 -3.12744 0.00001 0.00028 0.00008 0.00036 -3.12709 D113 -3.14080 -0.00001 -0.00014 -0.00005 -0.00020 -3.14100 D114 -0.00137 -0.00001 -0.00017 -0.00006 -0.00023 -0.00160 D115 -0.00085 -0.00001 -0.00017 -0.00006 -0.00022 -0.00108 D116 3.13858 -0.00001 -0.00019 -0.00006 -0.00026 3.13832 D117 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14134 -0.00000 -0.00011 -0.00003 -0.00013 3.14120 D119 -3.13985 0.00000 0.00003 0.00000 0.00004 -3.13982 D120 0.00195 -0.00001 -0.00008 -0.00002 -0.00010 0.00185 D121 3.13494 -0.00003 -0.00087 -0.00026 -0.00113 3.13381 D122 0.00083 0.00001 0.00016 0.00005 0.00021 0.00104 D123 -0.00685 -0.00003 -0.00076 -0.00024 -0.00100 -0.00785 D124 -3.14097 0.00001 0.00027 0.00008 0.00035 -3.14062 Item Value Threshold Converged? Maximum Force 0.000237 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.008707 0.000006 NO RMS Displacement 0.001730 0.000004 NO Predicted change in Energy=-1.607294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989673 7.932580 6.655152 2 9 0 -2.048370 10.786379 2.831945 3 9 0 2.369615 9.510138 -0.033245 4 8 0 1.063134 8.401622 4.432495 5 7 0 1.116137 11.122660 5.115120 6 7 0 2.082018 10.826651 6.007404 7 7 0 2.796858 12.408528 4.554446 8 7 0 -0.504056 7.371669 6.474127 9 7 0 3.790535 4.335963 11.992588 10 6 0 3.064020 11.624958 5.630363 11 6 0 1.562788 12.058592 4.254014 12 6 0 -0.124546 10.393316 5.118330 13 6 0 -0.076292 9.167778 4.167984 14 6 0 -1.366670 8.305794 4.350743 15 6 0 -1.345825 7.084357 3.426989 16 6 0 -1.491388 7.859252 5.778539 17 6 0 -2.204499 7.261996 8.025206 18 6 0 -0.879911 7.033857 7.754540 19 6 0 3.002000 4.798414 11.275745 20 6 0 0.115759 6.469402 8.673798 21 6 0 -0.119809 6.404539 10.053458 22 6 0 0.820673 5.856082 10.908704 23 6 0 2.028410 5.365036 10.395338 24 6 0 2.278415 5.435244 9.019455 25 6 0 1.329248 5.982519 8.171465 26 6 0 0.036633 9.654017 2.730968 27 6 0 1.163787 9.344277 1.971525 28 6 0 1.277998 9.822038 0.675061 29 6 0 0.301378 10.612706 0.089145 30 6 0 -0.827722 10.929981 0.836598 31 6 0 -0.939340 10.449727 2.130263 32 1 0 4.008065 11.646669 6.157213 33 1 0 0.960465 12.444901 3.443099 34 1 0 0.944133 8.018345 5.319624 35 1 0 -2.230752 8.930709 4.106751 36 1 0 -2.751859 7.052563 8.932842 37 1 0 -1.039358 6.805216 10.468358 38 1 0 0.633912 5.811992 11.976421 39 1 0 3.215565 5.058180 8.623900 40 1 0 1.517420 6.033330 7.104793 41 1 0 1.949473 8.739741 2.406835 42 1 0 0.429871 10.968957 -0.926592 43 1 0 -1.624319 11.544589 0.432099 44 1 0 -0.941934 11.060707 4.837398 45 1 0 -0.279797 10.058147 6.145653 46 1 0 -0.450145 6.490485 3.621188 47 1 0 -2.227941 6.460148 3.591951 48 1 0 -1.333465 7.398259 2.380168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862832 0.000000 3 F 8.714661 5.418182 0.000000 4 O 4.646015 4.234416 4.783151 0.000000 5 N 5.422729 3.916640 5.538691 2.805857 0.000000 6 N 5.875140 5.210111 6.189132 3.065816 1.347857 7 N 7.611243 5.392087 5.443354 4.367603 2.189209 8 N 2.554542 5.225958 7.428117 2.772210 4.306026 9 N 9.348535 12.634004 13.168590 9.006848 10.025529 10 C 7.164569 5.888199 6.085320 3.978483 2.076542 11 C 6.596540 4.084270 5.052344 3.695259 1.347950 12 C 4.077499 3.013827 5.791336 2.418222 1.439183 13 C 4.024862 2.879923 4.873397 1.398304 2.478007 14 C 2.843190 2.987435 5.884694 2.433067 3.831884 15 C 3.720586 3.814789 5.626911 2.923922 5.021846 16 C 1.737436 4.190551 7.170050 2.937956 4.229556 17 C 1.715583 6.278185 9.534951 4.988361 5.865147 18 C 2.543119 6.299100 8.794372 4.084384 5.260139 19 C 8.189812 11.517800 12.267580 7.973230 9.028061 20 C 3.982402 7.579379 9.494132 4.756012 5.942875 21 C 4.703139 8.664301 10.843595 6.081358 6.940851 22 C 6.076453 9.888037 11.639484 6.962747 7.835162 23 C 6.764794 10.159528 11.227362 6.760778 7.865316 24 C 6.291213 9.254242 9.927964 5.596115 6.995815 25 C 4.975442 7.936992 8.991315 4.461253 5.983955 26 C 5.246055 2.374800 3.619997 2.348913 3.001070 27 C 6.417202 3.624629 2.345343 2.637253 3.612078 28 C 7.585814 4.080053 1.338135 4.022693 4.629465 29 C 7.818347 3.615858 2.346964 4.932936 5.117060 30 C 6.893041 2.343504 3.604934 4.785228 4.703345 31 C 5.569068 1.354858 4.063591 3.674902 3.686081 32 H 7.937930 6.962608 6.750634 4.709309 3.118300 33 H 6.803081 3.489597 4.762720 4.163838 2.137336 34 H 4.155216 4.775525 5.736782 0.973685 3.115796 35 H 2.840171 2.258740 6.216002 3.351974 4.125908 36 H 2.453336 7.187296 10.614137 6.052046 6.789851 37 H 4.428907 8.670788 11.367558 6.587915 7.207193 38 H 6.778139 10.749912 12.685466 7.987568 8.689833 39 H 7.116398 9.698867 9.771476 5.777495 7.314169 40 H 4.911539 7.318713 7.985363 3.599494 5.479152 41 H 6.564668 4.511340 2.593073 2.236787 3.702372 42 H 8.854136 4.505731 2.586277 5.975956 6.082505 43 H 7.323742 2.552247 4.506333 5.753591 5.442316 44 H 4.157240 2.306793 6.090467 3.354844 2.077649 45 H 3.481531 3.826073 6.745257 2.735407 2.035637 46 H 4.211149 4.651014 5.515817 2.569179 5.112936 47 H 3.483029 4.396149 6.601667 3.912418 5.936490 48 H 4.615627 3.492069 4.898714 3.310963 5.229883 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.340796 6.320693 0.000000 9 N 8.992802 11.021781 7.623152 0.000000 10 C 1.320523 1.357555 5.615476 9.702329 0.000000 11 C 2.204916 1.317438 5.582830 11.157392 2.082324 12 C 2.418089 3.593556 3.333551 9.963675 3.456310 13 C 3.285366 4.348196 2.954198 9.976133 4.247099 14 C 4.581778 5.848836 2.474964 10.037635 5.682015 15 C 5.693278 6.839575 3.174299 10.358830 6.702138 16 C 4.650491 6.370508 1.302461 8.884069 5.912211 17 C 5.928956 7.971608 2.304209 7.761587 7.247621 18 C 5.119648 7.255778 1.376532 6.859501 6.414431 19 C 8.058625 10.155382 6.478396 1.161685 8.858662 20 C 5.473705 7.709122 2.456992 5.391652 6.673417 21 C 6.385426 8.648350 3.727546 4.830116 7.546741 22 C 7.093680 9.338975 4.870050 3.507941 8.134705 23 C 7.006146 9.182446 5.080931 2.591386 7.934993 24 C 6.178858 8.296492 4.239172 3.512043 7.100400 25 C 5.358679 7.518663 2.858618 4.834259 6.426799 26 C 4.036546 4.304793 4.417318 11.320384 4.632081 27 C 4.396465 4.327590 5.190983 11.506725 4.711633 28 C 5.485397 4.903723 6.542874 12.825611 5.567353 29 C 6.184031 5.421375 7.205626 13.901931 6.273910 30 C 5.934180 5.398710 6.674434 13.757379 6.213601 31 C 4.929797 4.865464 5.341635 12.530574 5.445986 32 H 2.098697 2.148561 6.223769 9.356567 1.081324 33 H 3.232997 2.146801 6.088483 12.118495 3.143465 34 H 3.107154 4.826158 1.961713 8.135747 4.195014 35 H 5.080064 6.129642 3.319119 10.934076 6.133105 36 H 6.794725 8.868200 3.346599 7.716533 8.101704 37 H 6.768680 9.004888 4.069557 5.634569 7.967046 38 H 7.929249 10.162595 5.831193 3.484709 8.942508 39 H 6.434769 8.412098 4.879482 3.492885 7.218505 40 H 4.949642 6.984581 2.505046 5.651429 5.986001 41 H 4.163755 4.334776 4.943105 10.708381 4.467418 42 H 7.129526 6.141398 8.281506 14.906237 7.096671 43 H 6.733231 6.106304 7.427944 14.660486 7.000638 44 H 3.250843 3.984376 4.059510 10.900239 4.122480 45 H 2.487545 4.185933 2.715760 9.137705 3.728476 46 H 5.559516 6.814487 2.986412 9.628379 6.538269 47 H 6.593671 7.845904 3.479883 10.550115 7.670413 48 H 6.047829 6.847616 4.177215 11.315108 6.911341 11 12 13 14 15 11 C 0.000000 12 C 2.523348 0.000000 13 C 3.324273 1.551590 0.000000 14 C 4.761782 2.547510 1.562527 0.000000 15 C 5.821256 3.911697 2.549790 1.531557 0.000000 16 C 5.411712 2.953915 2.511698 1.501185 2.480210 17 C 7.170891 4.751978 4.799941 3.910645 4.681077 18 C 6.593059 4.336605 4.250036 3.666141 4.352853 19 C 10.202266 8.887743 8.893116 8.907449 9.259163 20 C 7.270999 5.300585 5.255519 4.925315 5.481187 21 C 8.272424 6.345538 6.502014 6.139250 6.773136 22 C 9.127254 7.416762 7.563675 7.334330 7.885330 23 C 9.095953 7.600371 7.594114 7.530721 7.930916 24 C 8.190866 6.750961 6.558447 6.582064 6.865156 25 C 7.233231 5.557902 5.305590 5.221445 5.556988 26 C 3.229675 2.504405 1.521248 2.531923 2.999798 27 C 3.568818 3.558465 2.528513 3.625236 3.677468 28 C 4.229916 4.694266 3.802982 4.775344 4.685345 29 C 4.585616 5.051955 4.343659 5.124983 5.128716 30 C 4.320536 4.372150 3.842933 4.418828 4.665552 31 C 3.655053 3.097680 2.557450 3.116022 3.629386 32 H 3.125896 4.441694 5.175317 6.581227 7.545393 33 H 1.081485 2.862280 3.512813 4.834416 5.835638 34 H 4.223962 2.612103 1.920610 2.522135 3.114211 35 H 4.918971 2.756558 2.168328 1.093933 2.157357 36 H 8.097403 5.710858 5.859750 4.948229 5.682637 37 H 8.543254 6.506468 6.797346 6.307462 7.053561 38 H 9.975891 8.282343 8.528622 8.268757 8.867416 39 H 8.416255 7.204793 6.897849 7.057177 7.205523 40 H 6.665792 5.064737 4.581433 4.589864 4.777978 41 H 3.817901 3.793161 2.718195 3.868319 3.826225 42 H 5.413824 6.097527 5.427260 6.178209 6.098925 43 H 5.002888 5.053268 4.690677 5.090378 5.379646 44 H 2.758576 1.091997 2.186466 2.829626 4.238366 45 H 3.312884 1.091711 2.178382 2.733813 4.167851 46 H 5.954510 4.192796 2.758015 2.160466 1.092080 47 H 6.793418 4.714224 3.506089 2.173468 1.093150 48 H 5.798127 4.234310 2.812110 2.169767 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431615 0.000000 18 C 2.227052 1.371074 0.000000 19 C 7.731659 6.613840 5.697835 0.000000 20 C 3.591257 2.536233 1.467993 4.229979 0.000000 21 C 4.719359 3.032322 2.501764 3.717434 1.401128 22 C 5.973015 4.409402 3.771987 2.451850 2.422368 23 C 6.318618 5.208984 4.268151 1.429704 2.800279 24 C 5.530892 4.941869 3.759068 2.453564 2.421991 25 C 4.147796 3.761093 2.481838 3.719780 1.400695 26 C 3.852755 6.226829 5.739475 10.265647 6.742794 27 C 4.873255 7.233830 6.554236 10.517244 7.367750 28 C 6.129235 8.526795 7.908827 11.856791 8.750472 29 C 6.569987 8.971496 8.541773 12.893385 9.534028 30 C 5.855989 8.186923 7.939800 12.697979 9.066897 31 C 4.508352 6.820015 6.580592 11.450387 7.731369 32 H 6.688192 7.830116 6.908097 8.608725 6.948909 33 H 5.700354 7.607575 7.159253 11.134944 7.986258 34 H 2.483481 4.219730 3.197681 7.076592 3.786279 35 H 2.118857 4.259058 4.327722 9.790405 5.694037 36 H 3.491298 1.080402 2.211998 6.608879 2.937756 37 H 4.828014 2.745031 2.728096 4.583853 2.160442 38 H 6.864541 5.076534 4.648537 2.669481 3.407050 39 H 6.172317 5.881526 4.629472 2.673082 3.406294 40 H 3.761099 4.026098 2.677764 4.596286 2.148625 41 H 4.897262 7.141800 6.285968 9.762143 6.913159 42 H 7.636772 10.040725 9.620946 13.913608 10.607175 43 H 6.494906 8.736846 8.632438 13.583018 9.834175 44 H 3.381858 5.117265 4.972835 9.809346 6.075917 45 H 2.537295 3.880162 3.477785 8.046915 4.407615 46 H 2.758963 4.802954 4.191008 8.565785 5.084247 47 H 2.698364 4.505248 4.412876 9.442158 5.596265 48 H 3.433130 5.713468 5.405772 10.231654 6.524784 21 22 23 24 25 21 C 0.000000 22 C 1.384470 0.000000 23 C 2.410870 1.401178 0.000000 24 C 2.785708 2.423092 1.400174 0.000000 25 C 2.412418 2.786953 2.411582 1.385465 0.000000 26 C 8.012643 9.050657 9.005838 7.897386 6.689527 27 C 8.695247 9.599917 9.356419 8.136108 7.054648 28 C 10.079062 10.984781 10.719692 9.480175 8.422625 29 C 10.824676 11.830384 11.693516 10.510244 9.371182 30 C 10.292292 11.397762 11.423468 10.334378 9.106600 31 C 8.933767 10.062815 10.147566 9.108235 7.848475 32 H 7.726577 8.140457 7.831964 7.054496 6.581479 33 H 9.019412 9.958279 9.979911 9.053619 8.015973 34 H 5.113269 5.994033 5.829115 4.705471 3.525038 35 H 6.797127 8.064185 8.390519 7.528978 6.155268 36 H 2.933156 4.254243 5.276136 5.284588 4.287204 37 H 1.085475 2.134122 3.389787 3.870886 3.400418 38 H 2.148719 1.084825 2.155045 3.404406 3.871726 39 H 3.870535 3.404773 2.154412 1.084847 2.148789 40 H 3.393073 3.871255 3.396383 2.145402 1.084334 41 H 8.258688 9.048284 8.672430 7.399638 6.420118 42 H 11.903678 12.898389 12.733632 11.530956 10.413841 43 H 11.011549 12.169484 12.279880 11.238243 9.977874 44 H 7.040105 8.188753 8.494370 7.714019 6.485543 45 H 5.352138 6.446320 6.738912 6.014517 4.827389 46 H 6.441321 7.424644 7.300616 6.140022 4.912158 47 H 6.796940 7.949454 8.099499 7.128497 5.818391 48 H 7.831974 8.930540 8.926318 7.808920 6.529432 26 27 28 29 30 26 C 0.000000 27 C 1.393976 0.000000 28 C 2.407483 1.386405 0.000000 29 C 2.822836 2.428172 1.386449 0.000000 30 C 2.442095 2.787225 2.384888 1.390761 0.000000 31 C 1.395178 2.381252 2.725472 2.394181 1.384439 32 H 5.610891 5.559758 6.390347 7.185406 7.225470 33 H 3.024835 3.438130 3.826523 3.878188 3.505202 34 H 3.193764 3.607785 4.993671 5.873820 5.631574 35 H 2.748997 4.031516 4.988216 5.038051 4.081603 36 H 7.280556 8.309282 9.596911 10.010387 9.180732 37 H 8.315084 9.137661 10.506190 11.136544 10.479946 38 H 10.029771 10.623359 12.009000 12.824382 12.346086 39 H 8.121206 8.175238 9.467448 10.591851 10.557855 40 H 5.867917 6.118649 7.466799 8.465740 8.292596 41 H 2.144743 1.082710 2.149718 3.405276 3.869833 42 H 3.906590 3.402543 2.144769 1.084042 2.166080 43 H 3.408492 3.871013 3.383734 2.166640 1.084403 44 H 2.715404 3.948851 4.877238 4.928736 4.004564 45 H 3.453046 4.474024 5.692966 6.109549 5.407992 46 H 3.322255 3.670190 4.771309 5.480221 5.254105 47 H 4.008788 4.737910 5.665877 5.992565 5.434334 48 H 2.662456 3.192216 3.949916 4.272490 3.887344 31 32 33 34 35 31 C 0.000000 32 H 6.490440 0.000000 33 H 3.051806 4.158299 0.000000 34 H 4.430702 4.822237 4.807911 0.000000 35 H 2.807430 7.106593 4.793103 3.519000 0.000000 36 H 7.816715 8.631714 8.543765 5.258178 5.204819 37 H 9.100345 8.215967 9.228195 5.649369 6.812281 38 H 10.996842 8.904580 10.812941 7.019770 8.936688 39 H 9.407409 7.079604 9.299990 4.983996 8.066194 40 H 7.091275 6.213758 7.404487 2.730525 5.606411 41 H 3.368350 5.172365 3.972428 3.164721 4.516687 42 H 3.389499 7.965115 4.642644 6.927179 6.047141 43 H 2.133467 8.031880 4.069127 6.551279 4.550077 44 H 2.775227 5.156332 2.734810 3.611892 2.594569 45 H 4.087994 4.572668 3.812957 2.518159 3.038826 46 H 4.258845 7.272778 6.121814 2.676388 3.059579 47 H 4.440018 8.506958 6.782724 3.933813 2.523628 48 H 3.086947 7.800449 5.644513 3.769929 2.476816 36 37 38 39 40 36 H 0.000000 37 H 2.313362 0.000000 38 H 4.718669 2.461825 0.000000 39 H 6.299457 4.955657 4.297972 0.000000 40 H 4.754718 4.294938 4.956041 2.478367 0.000000 41 H 8.218142 8.812698 10.093532 7.335447 5.438946 42 H 11.075649 12.220485 13.896895 11.571918 9.489274 43 H 9.680510 11.114420 13.085628 11.515363 9.207027 44 H 6.009468 7.058782 8.999887 8.225129 6.038545 45 H 4.786757 5.462991 7.270664 6.584751 4.510997 46 H 5.816141 6.879678 8.452542 6.365224 4.026886 47 H 5.399127 6.986900 8.883111 7.544388 5.152666 48 H 6.713337 8.115233 9.923452 8.071793 5.684422 41 42 43 44 45 41 H 0.000000 42 H 4.288395 0.000000 43 H 4.953660 2.529247 0.000000 44 H 4.433368 5.925694 4.484022 0.000000 45 H 4.548252 7.165882 6.054912 1.776256 0.000000 46 H 3.505991 6.443092 6.090397 4.754782 4.373804 47 H 4.904266 6.914517 6.016690 4.936608 4.823096 48 H 3.546543 5.176282 4.590383 4.427731 4.729070 46 47 48 46 H 0.000000 47 H 1.778294 0.000000 48 H 1.773256 1.774417 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340645 0.0735413 0.0657723 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5551024592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.5176852707 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000847 -0.000112 0.000163 Rot= 1.000000 0.000006 0.000014 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755051 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002865 0.000000753 -0.000006320 2 9 -0.000005140 0.000004855 -0.000003307 3 9 -0.000002927 0.000002435 0.000002026 4 8 0.000004587 0.000008454 -0.000012419 5 7 0.000017061 -0.000006318 0.000001330 6 7 -0.000009657 -0.000000588 -0.000000700 7 7 0.000005074 0.000007089 0.000000595 8 7 -0.000013623 0.000001643 -0.000001133 9 7 -0.000006399 0.000002399 -0.000006531 10 6 0.000002430 0.000002276 -0.000003409 11 6 -0.000011023 0.000006193 0.000008578 12 6 -0.000002044 0.000009111 0.000004148 13 6 -0.000000514 0.000000677 0.000005484 14 6 -0.000000087 -0.000008649 -0.000000553 15 6 -0.000003551 -0.000004764 -0.000001934 16 6 -0.000005265 0.000000077 -0.000000311 17 6 -0.000003994 -0.000000734 0.000001178 18 6 0.000005490 -0.000006711 0.000005711 19 6 0.000007224 -0.000002221 0.000010632 20 6 -0.000001085 0.000002642 0.000000254 21 6 -0.000002729 -0.000001388 0.000002485 22 6 0.000001089 -0.000000142 0.000000604 23 6 0.000000377 -0.000000623 -0.000003771 24 6 0.000001691 -0.000001265 0.000003155 25 6 0.000002408 0.000000970 -0.000005328 26 6 0.000008143 -0.000010419 -0.000002782 27 6 -0.000002399 -0.000001096 0.000003238 28 6 0.000000945 0.000000537 0.000002111 29 6 0.000005691 -0.000001492 -0.000000079 30 6 -0.000001726 0.000002477 -0.000002310 31 6 0.000001148 -0.000002765 0.000002422 32 1 0.000001203 0.000000789 0.000001943 33 1 0.000002740 -0.000003997 0.000000161 34 1 -0.000004386 0.000003755 -0.000000631 35 1 0.000006244 -0.000006181 0.000002707 36 1 -0.000000879 -0.000002960 0.000003236 37 1 -0.000001219 -0.000000229 -0.000000227 38 1 -0.000000931 0.000000060 0.000000995 39 1 0.000000790 -0.000000268 -0.000000668 40 1 0.000000123 -0.000001307 0.000000316 41 1 -0.000002529 0.000002708 -0.000000841 42 1 0.000000640 0.000000114 0.000000275 43 1 -0.000000964 0.000000795 -0.000000696 44 1 0.000001349 0.000000446 -0.000000807 45 1 0.000000504 0.000002320 -0.000006214 46 1 0.000000828 0.000001936 -0.000000862 47 1 0.000000547 -0.000001943 -0.000001561 48 1 0.000001876 0.000000550 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017061 RMS 0.000004248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020898 RMS 0.000004041 Search for a local minimum. Step number 92 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -1.59D-06 DEPred=-1.61D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4090D-02 3.4438D-02 Trust test= 9.90D-01 RLast= 1.15D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00013 0.00166 0.00243 0.00285 0.00341 Eigenvalues --- 0.00635 0.00842 0.00968 0.01334 0.01489 Eigenvalues --- 0.01709 0.01833 0.01891 0.02025 0.02039 Eigenvalues --- 0.02079 0.02130 0.02132 0.02160 0.02175 Eigenvalues --- 0.02189 0.02205 0.02225 0.02233 0.02239 Eigenvalues --- 0.02269 0.02286 0.02311 0.02340 0.02364 Eigenvalues --- 0.02557 0.02929 0.03091 0.04453 0.04562 Eigenvalues --- 0.04809 0.04948 0.05242 0.05348 0.05542 Eigenvalues --- 0.05603 0.05757 0.06272 0.06537 0.07116 Eigenvalues --- 0.07775 0.08175 0.08390 0.09607 0.11788 Eigenvalues --- 0.12739 0.14276 0.14611 0.14779 0.15020 Eigenvalues --- 0.15495 0.15715 0.15738 0.15836 0.15933 Eigenvalues --- 0.15980 0.15983 0.16017 0.17137 0.17660 Eigenvalues --- 0.18076 0.18926 0.19836 0.19911 0.20478 Eigenvalues --- 0.20723 0.22039 0.22241 0.22487 0.22744 Eigenvalues --- 0.23114 0.23175 0.23693 0.24188 0.24397 Eigenvalues --- 0.24706 0.24868 0.25066 0.25832 0.26862 Eigenvalues --- 0.27136 0.28167 0.28976 0.29307 0.31402 Eigenvalues --- 0.31951 0.33106 0.33738 0.34078 0.34405 Eigenvalues --- 0.34457 0.34605 0.34963 0.35024 0.35245 Eigenvalues --- 0.35462 0.35499 0.35537 0.35586 0.35686 Eigenvalues --- 0.36045 0.36360 0.36428 0.36994 0.37226 Eigenvalues --- 0.38339 0.38424 0.39421 0.41376 0.41681 Eigenvalues --- 0.42885 0.43071 0.44830 0.45661 0.46055 Eigenvalues --- 0.46218 0.47061 0.47366 0.47694 0.47834 Eigenvalues --- 0.47934 0.49457 0.50808 0.51318 0.51658 Eigenvalues --- 0.52305 0.53083 0.55651 0.57330 0.58428 Eigenvalues --- 0.62918 0.65451 1.24411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.14848030D-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=T Rises=F RFO-DIIS coefs: -0.07006 -0.00103 1.07109 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043105 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00001 -0.00001 3.28327 R2 3.24198 0.00001 0.00003 -0.00000 0.00002 3.24201 R3 2.56031 0.00000 0.00001 -0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00001 0.00000 -0.00001 2.52870 R5 2.64241 -0.00001 -0.00002 0.00001 -0.00001 2.64240 R6 1.84000 -0.00000 -0.00001 -0.00000 -0.00001 1.83999 R7 2.54708 -0.00000 -0.00003 0.00001 -0.00002 2.54706 R8 2.54726 -0.00000 -0.00001 -0.00000 -0.00001 2.54724 R9 2.71966 0.00001 0.00002 -0.00000 0.00002 2.71968 R10 2.49543 0.00001 0.00002 0.00000 0.00002 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48960 0.00001 0.00001 0.00000 0.00001 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00001 2.46129 R14 2.60127 0.00001 0.00000 0.00001 0.00001 2.60128 R15 2.19527 -0.00001 -0.00001 -0.00000 -0.00001 2.19526 R16 2.04341 0.00000 0.00001 0.00000 0.00001 2.04341 R17 2.04371 -0.00000 -0.00001 0.00000 -0.00001 2.04370 R18 2.93208 0.00001 0.00003 -0.00001 0.00002 2.93210 R19 2.06358 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06304 -0.00001 -0.00001 -0.00000 -0.00001 2.06302 R21 2.95275 0.00002 0.00005 -0.00001 0.00004 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89422 0.00000 0.00002 -0.00000 0.00001 2.89423 R24 2.83683 0.00001 0.00001 -0.00001 -0.00000 2.83683 R25 2.06723 -0.00001 -0.00002 -0.00000 -0.00002 2.06721 R26 2.06373 -0.00000 -0.00001 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59095 0.00000 0.00001 0.00000 0.00001 2.59097 R30 2.04166 0.00000 0.00001 0.00000 0.00001 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70175 0.00000 0.00001 -0.00000 0.00001 2.70176 R33 2.64775 0.00000 -0.00000 0.00001 0.00000 2.64775 R34 2.64693 0.00001 0.00001 0.00000 0.00001 2.64694 R35 2.61627 0.00000 0.00001 0.00000 0.00001 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05003 R39 2.64594 0.00000 0.00001 -0.00001 0.00000 2.64595 R40 2.61815 0.00000 0.00001 0.00000 0.00001 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63423 -0.00001 -0.00002 0.00000 -0.00001 2.63422 R44 2.63650 0.00001 0.00001 0.00000 0.00001 2.63652 R45 2.61993 -0.00000 -0.00001 0.00000 -0.00001 2.61992 R46 2.04603 -0.00000 -0.00001 0.00000 -0.00001 2.04601 R47 2.62001 -0.00000 -0.00001 -0.00000 -0.00001 2.62000 R48 2.62816 0.00000 0.00001 -0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61621 0.00000 0.00001 -0.00000 0.00001 2.61622 R51 2.04922 0.00000 0.00001 -0.00000 0.00000 2.04923 A1 1.56255 0.00001 0.00001 0.00000 0.00001 1.56256 A2 1.86339 -0.00001 -0.00002 0.00001 -0.00001 1.86338 A3 1.91552 -0.00000 0.00001 0.00000 0.00001 1.91554 A4 2.10017 0.00000 0.00006 -0.00001 0.00005 2.10022 A5 2.26393 -0.00000 -0.00004 0.00001 -0.00003 2.26390 A6 1.78351 0.00000 -0.00000 -0.00000 -0.00001 1.78351 A7 1.78418 -0.00000 -0.00002 0.00001 -0.00001 1.78417 A8 1.96238 0.00001 0.00002 -0.00001 0.00001 1.96239 A9 2.01405 -0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12030 0.00000 -0.00000 -0.00000 -0.00001 2.12029 A11 2.14882 0.00000 -0.00000 0.00001 0.00000 2.14882 A12 1.92745 0.00000 0.00001 -0.00001 0.00000 1.92745 A13 2.14418 -0.00000 -0.00001 0.00001 -0.00001 2.14417 A14 2.21156 -0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95207 0.00001 0.00002 0.00000 0.00002 1.95210 A16 1.91239 -0.00000 -0.00003 -0.00001 -0.00004 1.91235 A17 1.85488 -0.00001 0.00001 0.00001 0.00002 1.85490 A18 1.92670 -0.00000 0.00000 -0.00000 0.00000 1.92670 A19 1.91591 -0.00000 -0.00001 0.00000 -0.00001 1.91590 A20 1.89999 0.00000 -0.00000 0.00000 -0.00000 1.89999 A21 1.92011 -0.00000 -0.00002 -0.00000 -0.00002 1.92010 A22 1.92682 0.00000 -0.00001 0.00000 -0.00001 1.92681 A23 1.86851 -0.00000 -0.00004 0.00000 -0.00003 1.86848 A24 1.91602 0.00001 0.00008 -0.00001 0.00007 1.91610 A25 1.90544 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92636 -0.00001 -0.00002 0.00001 -0.00002 1.92634 A27 1.93710 -0.00001 -0.00001 0.00000 -0.00001 1.93709 A28 1.92192 0.00002 0.00006 -0.00001 0.00005 1.92197 A29 1.88713 -0.00000 -0.00003 0.00001 -0.00002 1.88711 A30 1.91512 -0.00001 0.00001 -0.00001 0.00001 1.91513 A31 1.90902 0.00000 -0.00001 0.00000 -0.00001 1.90900 A32 1.89277 -0.00001 -0.00002 0.00000 -0.00002 1.89275 A33 1.91516 -0.00000 -0.00002 0.00000 -0.00001 1.91515 A34 1.93199 0.00000 0.00002 -0.00000 0.00002 1.93201 A35 1.92708 -0.00000 -0.00002 0.00000 -0.00001 1.92707 A36 1.90125 0.00000 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0.00000 0.00001 0.00001 -0.00107 D116 3.13832 0.00000 -0.00000 0.00001 0.00001 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 -0.00001 0.00001 0.00000 3.14121 D119 -3.13982 0.00000 0.00001 -0.00001 -0.00000 -3.13982 D120 0.00185 -0.00000 -0.00001 0.00000 -0.00000 0.00184 D121 3.13381 -0.00000 -0.00004 0.00003 -0.00000 3.13381 D122 0.00104 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00785 -0.00000 -0.00002 0.00002 -0.00000 -0.00785 D124 -3.14062 0.00000 0.00002 -0.00002 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002728 0.000006 NO RMS Displacement 0.000431 0.000004 NO Predicted change in Energy=-1.464108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989570 7.932685 6.655190 2 9 0 -2.048468 10.786297 2.831771 3 9 0 2.369602 9.510092 -0.033296 4 8 0 1.063265 8.401871 4.432472 5 7 0 1.116134 11.122845 5.115067 6 7 0 2.082044 10.826787 6.007284 7 7 0 2.796566 12.409281 4.554827 8 7 0 -0.504000 7.371620 6.474163 9 7 0 3.790321 4.335364 11.992555 10 6 0 3.063889 11.625423 5.630494 11 6 0 1.562564 12.059173 4.254287 12 6 0 -0.124562 10.393503 5.118206 13 6 0 -0.076253 9.167879 4.167951 14 6 0 -1.366536 8.305724 4.350758 15 6 0 -1.345517 7.084237 3.427064 16 6 0 -1.491299 7.859254 5.778572 17 6 0 -2.204439 7.262058 8.025263 18 6 0 -0.879859 7.033840 7.754587 19 6 0 3.001844 4.797966 11.275752 20 6 0 0.115784 6.469319 8.673836 21 6 0 -0.119531 6.405029 10.053569 22 6 0 0.820909 5.856475 10.908805 23 6 0 2.028324 5.364729 10.395349 24 6 0 2.278075 5.434358 9.019390 25 6 0 1.328968 5.981761 8.171407 26 6 0 0.036610 9.654014 2.730894 27 6 0 1.163773 9.344285 1.971472 28 6 0 1.277966 9.821973 0.674982 29 6 0 0.301313 10.612548 0.089006 30 6 0 -0.827812 10.929813 0.836431 31 6 0 -0.939407 10.449639 2.130133 32 1 0 4.007926 11.647165 6.157363 33 1 0 0.960190 12.445526 3.443437 34 1 0 0.944320 8.018634 5.319622 35 1 0 -2.230675 8.930515 4.106695 36 1 0 -2.751798 7.052607 8.932903 37 1 0 -1.038821 6.806269 10.468507 38 1 0 0.634363 5.812851 11.976581 39 1 0 3.214973 5.056736 8.623764 40 1 0 1.516924 6.032119 7.104673 41 1 0 1.949488 8.739825 2.406818 42 1 0 0.429795 10.968731 -0.926756 43 1 0 -1.624443 11.544350 0.431888 44 1 0 -0.941888 11.060907 4.837132 45 1 0 -0.279946 10.058415 6.145528 46 1 0 -0.449761 6.490501 3.621317 47 1 0 -2.227555 6.459917 3.592020 48 1 0 -1.333151 7.398100 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862850 0.000000 3 F 8.714631 5.418178 0.000000 4 O 4.646083 4.234456 4.783070 0.000000 5 N 5.422721 3.916812 5.538755 2.805785 0.000000 6 N 5.875107 5.210245 6.189102 3.065642 1.347844 7 N 7.611229 5.392342 5.444123 4.367910 2.189210 8 N 2.554530 5.226129 7.428168 2.772407 4.306236 9 N 9.348534 12.634316 13.168802 9.007118 10.026016 10 C 7.164544 5.888393 6.085654 3.978573 2.076535 11 C 6.596527 4.084522 5.052969 3.695525 1.347944 12 C 4.077527 3.013883 5.791307 2.418214 1.439192 13 C 4.024858 2.879981 4.873376 1.398299 2.478045 14 C 2.843204 2.987574 5.884655 2.433075 3.831969 15 C 3.720696 3.814939 5.626808 2.923907 5.021895 16 C 1.737432 4.190663 7.170051 2.938063 4.229653 17 C 1.715596 6.278291 9.534982 4.988507 5.865246 18 C 2.543124 6.299262 8.794427 4.084568 5.260325 19 C 8.189817 11.518098 12.267781 7.973500 9.028512 20 C 3.982411 7.579579 9.494217 4.756222 5.943134 21 C 4.703173 8.664333 10.843525 6.081374 6.940709 22 C 6.076482 9.888121 11.639456 6.962806 7.835126 23 C 6.764795 10.159792 11.227518 6.761027 7.865709 24 C 6.291197 9.254667 9.928299 5.596581 6.996622 25 C 4.975419 7.937403 8.991618 4.461745 5.984752 26 C 5.246032 2.374825 3.619988 2.348882 3.001186 27 C 6.417172 3.624639 2.345338 2.637189 3.612165 28 C 7.585787 4.080052 1.338132 4.022625 4.629558 29 C 7.818335 3.615857 2.346952 4.932885 5.117190 30 C 6.893035 2.343497 3.604925 4.785203 4.703500 31 C 5.569055 1.354863 4.063583 3.674889 3.686229 32 H 7.937893 6.962798 6.750959 4.709375 3.118293 33 H 6.803066 3.489871 4.763496 4.164128 2.137324 34 H 4.155313 4.775578 5.736690 0.973681 3.115684 35 H 2.840144 2.258884 6.215946 3.351960 4.126046 36 H 2.453375 7.187414 10.614174 6.052198 6.789963 37 H 4.428952 8.670625 11.367316 6.587748 7.206661 38 H 6.778184 10.749898 12.685338 7.987526 8.689563 39 H 7.116370 9.699427 9.771987 5.778123 7.315310 40 H 4.911485 7.319285 7.985861 3.600305 5.480388 41 H 6.564635 4.511351 2.593061 2.236711 3.702415 42 H 8.854126 4.505729 2.586261 5.975900 6.082635 43 H 7.323742 2.552230 4.506328 5.753574 5.442481 44 H 4.157417 2.306817 6.090326 3.354826 2.077628 45 H 3.481458 3.826025 6.745267 2.735491 2.035657 46 H 4.211284 4.651141 5.515698 2.569154 5.112917 47 H 3.483206 4.396318 6.601540 3.912421 5.936567 48 H 4.615710 3.492198 4.898572 3.310899 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340942 6.321046 0.000000 9 N 8.993344 11.022499 7.623167 0.000000 10 C 1.320534 1.357555 5.615732 9.703014 0.000000 11 C 2.204911 1.317445 5.583161 11.157997 2.082321 12 C 2.418120 3.593569 3.333823 9.964137 3.456339 13 C 3.285326 4.348500 2.954341 9.976373 4.247240 14 C 4.581761 5.849123 2.474948 10.037628 5.682146 15 C 5.693188 6.839941 3.174201 10.358608 6.702263 16 C 4.650520 6.370721 1.302456 8.884080 5.912334 17 C 5.929036 7.971692 2.304214 7.761577 7.247699 18 C 5.119803 7.256028 1.376536 6.859498 6.414636 19 C 8.059123 10.156037 6.478417 1.161681 8.859287 20 C 5.473957 7.709473 2.456998 5.391649 6.673729 21 C 6.385240 8.648168 3.727500 4.830126 7.546539 22 C 7.093614 9.338925 4.870020 3.507948 8.134634 23 C 7.006574 9.183007 5.080943 2.591387 7.935523 24 C 6.179765 8.297633 4.239234 3.512034 7.101507 25 C 5.359555 7.519742 2.858691 4.834258 6.427839 26 C 4.036574 4.305298 4.417426 11.320633 4.632338 27 C 4.396455 4.328272 5.191061 11.506961 4.711950 28 C 5.485402 4.904437 6.542945 12.825843 5.567679 29 C 6.184086 5.422002 7.205718 13.902183 6.274220 30 C 5.934272 5.399204 6.674550 13.757652 6.213875 31 C 4.929879 4.865884 5.341758 12.530844 5.446225 32 H 2.098706 2.148565 6.223996 9.357310 1.081327 33 H 3.232984 2.146807 6.088816 12.119067 3.143460 34 H 3.106930 4.826335 1.961944 8.135984 4.195013 35 H 5.080121 6.129909 3.319106 10.934102 6.133262 36 H 6.794829 8.868249 3.346605 7.716488 8.101775 37 H 6.768077 9.004196 4.069451 5.634598 7.966357 38 H 7.928924 10.162206 5.831143 3.484723 8.942114 39 H 6.436069 8.413753 4.879573 3.492871 7.220121 40 H 4.951007 6.986229 2.505183 5.651433 5.987600 41 H 4.163692 4.335481 4.943166 10.708608 4.467735 42 H 7.129585 6.142031 8.281594 14.906485 7.096987 43 H 6.733349 6.106722 7.428066 14.660769 7.000895 44 H 3.250882 3.984199 4.059859 10.900770 4.122420 45 H 2.487670 4.185908 2.716076 9.138277 3.728539 46 H 5.559339 6.814839 2.986310 9.628112 6.538344 47 H 6.593610 7.846255 3.479741 10.549765 7.670541 48 H 6.047723 6.848019 4.177137 11.314905 6.911470 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324568 1.551603 0.000000 14 C 4.762070 2.547606 1.562549 0.000000 15 C 5.821616 3.911768 2.549805 1.531563 0.000000 16 C 5.411917 2.954061 2.511763 1.501184 2.480220 17 C 7.170974 4.752138 4.800019 3.910665 4.681111 18 C 6.593292 4.336856 4.250161 3.666142 4.352796 19 C 10.202824 8.888185 8.893349 8.907449 9.258968 20 C 7.271317 5.300896 5.255673 4.925308 5.481071 21 C 8.272270 6.345530 6.501977 6.139194 6.773103 22 C 9.127218 7.416844 7.563690 7.334283 7.885255 23 C 9.096437 7.600772 7.594319 7.530711 7.930732 24 C 8.191846 6.751668 6.558849 6.582101 6.864883 25 C 7.234178 5.558620 5.306002 5.221485 5.556718 26 C 3.230179 2.504412 1.521249 2.531929 2.999780 27 C 3.569439 3.558455 2.528499 3.625200 3.677377 28 C 4.230542 4.694248 3.802970 4.775325 4.685276 29 C 4.586180 5.051950 4.343664 5.125006 5.128709 30 C 4.321006 4.372160 3.842951 4.418886 4.665602 31 C 3.655474 3.097693 2.557469 3.116085 3.629447 32 H 3.125898 4.441730 5.175436 6.581328 7.545475 33 H 1.081481 2.862226 3.513133 4.834754 5.836092 34 H 4.224111 2.612102 1.920593 2.522136 3.114197 35 H 4.919243 2.756665 2.168324 1.093923 2.157347 36 H 8.097460 5.711031 5.859836 4.948263 5.682683 37 H 8.542642 6.506139 6.797112 6.307346 7.053598 38 H 9.975566 8.282249 8.528534 8.268687 8.867389 39 H 8.417655 7.205728 6.898401 7.057247 7.205173 40 H 6.667246 5.065788 4.582089 4.589954 4.777586 41 H 3.818498 3.793146 2.718169 3.868250 3.826085 42 H 5.414374 6.097521 5.427264 6.178233 6.098916 43 H 5.003278 5.053283 4.690701 5.090457 5.379729 44 H 2.758355 1.091995 2.186477 2.829826 4.238527 45 H 3.312803 1.091705 2.178383 2.733825 4.167879 46 H 5.954847 4.192834 2.758019 2.160462 1.092078 47 H 6.793767 4.714332 3.506117 2.173486 1.093150 48 H 5.798521 4.234339 2.812090 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227062 1.371080 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591265 2.536240 1.467994 4.229980 0.000000 21 C 4.719334 3.032386 2.501763 3.717441 1.401131 22 C 5.972999 4.409445 3.771987 2.451850 2.422367 23 C 6.318626 5.208978 4.268148 1.429709 2.800275 24 C 5.530931 4.941832 3.759071 2.453570 2.421994 25 C 4.147836 3.761048 2.481839 3.719791 1.400701 26 C 3.852793 6.226885 5.739575 10.265886 6.742931 27 C 4.873268 7.233872 6.554313 10.517469 7.367863 28 C 6.129251 8.526836 7.908900 11.857011 8.750578 29 C 6.570026 8.971552 8.541865 12.893623 9.534153 30 C 5.856048 8.186991 7.939912 12.698237 9.067044 31 C 4.508413 6.820083 6.580708 11.450642 7.731522 32 H 6.688290 7.830178 6.908281 8.609393 6.949209 33 H 5.700574 7.607650 7.159480 11.135470 7.986561 34 H 2.483601 4.219903 3.197891 7.076835 3.786503 35 H 2.118832 4.259062 4.327725 9.790434 5.694044 36 H 3.491324 1.080409 2.211998 6.608838 2.937748 37 H 4.827940 2.745150 2.728079 4.583873 2.160437 38 H 6.864511 5.076604 4.648539 2.669479 3.407051 39 H 6.172375 5.881469 4.629477 2.673093 3.406299 40 H 3.761166 4.026013 2.677761 4.596305 2.148630 41 H 4.897258 7.141836 6.286034 9.762361 6.913261 42 H 7.636810 10.040779 9.621034 13.913841 10.607294 43 H 6.494974 8.736919 8.632557 13.583284 9.834330 44 H 3.382121 5.117564 4.973195 9.809856 6.076318 45 H 2.537389 3.880294 3.478077 8.047463 4.408010 46 H 2.758991 4.803013 4.190958 8.565549 5.084117 47 H 2.698375 4.505287 4.412782 9.441845 5.596086 48 H 3.433131 5.713495 5.405725 10.231479 6.524684 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401179 0.000000 24 C 2.785721 2.423098 1.400174 0.000000 25 C 2.412434 2.786964 2.411586 1.385471 0.000000 26 C 8.012605 9.050671 9.006041 7.897775 6.689904 27 C 8.695193 9.599911 9.356604 8.136483 7.055003 28 C 10.079007 10.984771 10.719869 9.480533 8.422957 29 C 10.824640 11.830395 11.693711 10.510613 9.371524 30 C 10.292276 11.397795 11.423685 10.334765 9.106963 31 C 8.933750 10.062850 10.147785 9.108627 7.848850 32 H 7.726339 8.140354 7.832520 7.055676 6.582553 33 H 9.019270 9.958248 9.980365 9.054532 8.016855 34 H 5.113292 5.994091 5.829347 4.705919 3.525548 35 H 6.797081 8.064154 8.390535 7.529045 6.155331 36 H 2.933271 4.254310 5.276102 5.284490 4.287102 37 H 1.085477 2.134143 3.389804 3.870901 3.400427 38 H 2.148722 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404781 2.154416 1.084848 2.148793 40 H 3.393086 3.871266 3.396393 2.145415 1.084336 41 H 8.258626 9.048269 8.672608 7.400012 6.420471 42 H 11.903641 12.898396 12.733822 11.531316 10.414171 43 H 11.011545 12.169530 12.280106 11.238631 9.978236 44 H 7.040218 8.188942 8.494845 7.714758 6.486286 45 H 5.352171 6.446470 6.739420 6.015351 4.828240 46 H 6.441290 7.424559 7.300397 6.139684 4.911824 47 H 6.796940 7.949379 8.099212 7.128030 5.817927 48 H 7.831932 8.930461 8.926154 7.808691 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611122 5.560049 6.390657 7.185706 7.225736 33 H 3.025436 3.438869 3.827317 3.878935 3.505826 34 H 3.193731 3.607717 4.993598 5.873771 5.631554 35 H 2.748975 4.031459 4.988177 5.038057 4.081647 36 H 7.280622 8.309333 9.596960 10.010453 9.180811 37 H 8.314858 9.137426 10.505955 11.136326 10.479743 38 H 10.029685 10.623254 12.008889 12.824291 12.346019 39 H 8.121753 8.175787 9.467978 10.592382 10.558394 40 H 5.868509 6.119226 7.467330 8.466264 8.293133 41 H 2.144730 1.082704 2.149707 3.405264 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715336 3.948748 4.877110 4.928618 4.004473 45 H 3.453039 4.474042 5.692966 6.109532 5.407957 46 H 3.322231 3.670090 4.771229 5.480200 5.254140 47 H 4.008770 4.737812 5.665792 5.992547 5.434383 48 H 2.662396 3.192076 3.949806 4.272453 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490666 0.000000 33 H 3.052343 4.158301 0.000000 34 H 4.430694 4.822212 4.808086 0.000000 35 H 2.807474 7.106727 4.793416 3.518993 0.000000 36 H 7.816794 8.631770 8.543809 5.258355 5.204843 37 H 9.100138 8.215223 9.227615 5.649220 6.812164 38 H 10.996776 8.904126 10.812636 7.019733 8.936631 39 H 9.407950 7.081361 9.301293 4.984583 8.066298 40 H 7.091833 6.215403 7.405836 2.731397 5.606521 41 H 3.368342 5.172657 3.973099 3.164633 4.516604 42 H 3.389504 7.965427 4.643364 6.927124 6.047153 43 H 2.133472 8.032136 4.069628 6.551271 4.550149 44 H 2.775158 5.156293 2.734494 3.611925 2.594818 45 H 4.087951 4.572758 3.812812 2.518264 3.038806 46 H 4.258891 7.272804 6.122248 2.676358 3.059561 47 H 4.440081 8.507041 6.783164 3.933828 2.523639 48 H 3.086984 7.800537 5.645027 3.769874 2.476797 36 37 38 39 40 36 H 0.000000 37 H 2.313666 0.000000 38 H 4.718798 2.461851 0.000000 39 H 6.299320 4.955674 4.297981 0.000000 40 H 4.754557 4.294941 4.956055 2.478382 0.000000 41 H 8.218186 8.812460 10.093418 7.336008 5.439543 42 H 11.075714 12.220267 13.896800 11.572439 9.489776 43 H 9.680596 11.114229 13.085573 11.515899 9.207548 44 H 6.009790 7.058592 8.999910 8.226065 6.039554 45 H 4.786898 5.462645 7.270622 6.585811 4.512179 46 H 5.816209 6.879732 8.452513 6.364781 4.026380 47 H 5.399180 6.987068 8.883138 7.543771 5.151978 48 H 6.713377 8.115238 9.923409 8.071500 5.684117 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953654 2.529258 0.000000 44 H 4.433272 5.925573 4.483947 0.000000 45 H 4.548297 7.165864 6.054862 1.776248 0.000000 46 H 3.505832 6.443068 6.090461 4.754893 4.373841 47 H 4.904118 6.914495 6.016779 4.936837 4.823149 48 H 3.546357 5.176248 4.590456 4.427822 4.729056 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340548 0.0735361 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5094128134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4719974310 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000058 0.000124 -0.000193 Rot= 1.000000 -0.000006 0.000002 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000858 -0.000000705 -0.000000516 2 9 0.000000065 0.000000049 -0.000000107 3 9 0.000000929 0.000000769 0.000000343 4 8 0.000001293 0.000001263 -0.000001148 5 7 -0.000000429 -0.000000786 -0.000000587 6 7 -0.000000361 0.000001055 0.000000606 7 7 -0.000000257 0.000001278 0.000000351 8 7 -0.000000564 -0.000000365 0.000000732 9 7 0.000000153 -0.000000171 0.000000679 10 6 -0.000000885 0.000000071 0.000000938 11 6 -0.000000431 0.000000132 0.000001592 12 6 -0.000001539 0.000000270 -0.000000218 13 6 0.000000183 0.000000130 0.000000421 14 6 0.000000348 -0.000000445 -0.000000915 15 6 0.000000314 -0.000000525 -0.000000953 16 6 0.000000343 -0.000000658 -0.000000451 17 6 0.000000845 -0.000001113 -0.000000228 18 6 -0.000000527 -0.000000598 -0.000000074 19 6 -0.000000475 0.000000862 -0.000000146 20 6 -0.000000271 -0.000000476 -0.000000239 21 6 0.000000072 -0.000000267 -0.000000388 22 6 -0.000000730 -0.000000262 -0.000000108 23 6 -0.000000501 -0.000000006 0.000000262 24 6 -0.000000010 0.000000297 -0.000000515 25 6 -0.000000055 -0.000000000 0.000000432 26 6 0.000000201 -0.000000068 -0.000000370 27 6 0.000000069 0.000000583 0.000000652 28 6 0.000000420 0.000000652 0.000000112 29 6 0.000000282 0.000000641 0.000000239 30 6 0.000000380 -0.000000027 0.000000067 31 6 0.000000234 -0.000000677 -0.000000520 32 1 -0.000000767 0.000000860 0.000000744 33 1 -0.000000576 0.000000071 0.000000260 34 1 -0.000000430 -0.000000057 0.000000906 35 1 0.000000220 -0.000000218 -0.000000486 36 1 0.000000027 -0.000000840 -0.000000856 37 1 -0.000000360 -0.000000769 -0.000000436 38 1 -0.000000471 -0.000000513 -0.000000240 39 1 0.000000196 0.000000482 0.000000305 40 1 0.000000428 0.000000118 0.000000168 41 1 0.000000717 0.000000415 0.000000557 42 1 0.000000577 0.000000499 0.000000247 43 1 0.000000225 -0.000000045 -0.000000070 44 1 -0.000000585 -0.000000377 0.000000134 45 1 0.000000037 -0.000000184 -0.000000233 46 1 0.000000875 0.000000146 -0.000000118 47 1 0.000000839 -0.000000380 -0.000000521 48 1 0.000000813 -0.000000106 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001592 RMS 0.000000558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001313 RMS 0.000000258 Search for a local minimum. Step number 93 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -1.44D-08 DEPred=-1.46D-08 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.90D-03 DXMaxT set to 5.00D-02 ITU= 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00190 0.00265 0.00325 0.00378 0.00390 Eigenvalues --- 0.00740 0.00875 0.00975 0.01386 0.01517 Eigenvalues --- 0.01708 0.01842 0.01956 0.02005 0.02066 Eigenvalues --- 0.02094 0.02131 0.02140 0.02151 0.02184 Eigenvalues --- 0.02196 0.02205 0.02229 0.02239 0.02250 Eigenvalues --- 0.02277 0.02289 0.02340 0.02360 0.02412 Eigenvalues --- 0.02570 0.03104 0.03551 0.04310 0.04461 Eigenvalues --- 0.04722 0.04889 0.05251 0.05427 0.05501 Eigenvalues --- 0.05591 0.05748 0.06327 0.06539 0.07136 Eigenvalues --- 0.07892 0.08109 0.08477 0.09581 0.11712 Eigenvalues --- 0.12863 0.14480 0.14845 0.14941 0.15027 Eigenvalues --- 0.15562 0.15695 0.15811 0.15855 0.15949 Eigenvalues --- 0.15981 0.15984 0.16031 0.17099 0.17405 Eigenvalues --- 0.18556 0.19224 0.19828 0.20177 0.21013 Eigenvalues --- 0.21486 0.22019 0.22307 0.22477 0.22970 Eigenvalues --- 0.23021 0.23489 0.23835 0.24034 0.24415 Eigenvalues --- 0.24750 0.24991 0.25091 0.25787 0.26576 Eigenvalues --- 0.27406 0.28877 0.29211 0.29463 0.30774 Eigenvalues --- 0.31593 0.33123 0.33722 0.34141 0.34313 Eigenvalues --- 0.34580 0.34632 0.35016 0.35095 0.35338 Eigenvalues --- 0.35445 0.35490 0.35555 0.35564 0.35676 Eigenvalues --- 0.36049 0.36233 0.36532 0.36882 0.37352 Eigenvalues --- 0.38320 0.39222 0.39839 0.41131 0.41834 Eigenvalues --- 0.42752 0.43023 0.45020 0.45747 0.46204 Eigenvalues --- 0.46727 0.47301 0.47529 0.47714 0.47930 Eigenvalues --- 0.48077 0.49351 0.50692 0.51870 0.52124 Eigenvalues --- 0.52596 0.53344 0.55613 0.56643 0.58280 Eigenvalues --- 0.63202 0.65501 1.24981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-5.90730274D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.96321 0.03100 0.00579 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46129 0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 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D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13381 -0.00000 0.00001 -0.00001 -0.00001 3.13380 D122 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00785 -0.00000 0.00001 -0.00001 -0.00000 -0.00786 D124 -3.14063 0.00000 -0.00000 0.00001 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.219447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932671 6.655194 2 9 0 -2.048458 10.786314 2.831781 3 9 0 2.369592 9.510074 -0.033301 4 8 0 1.063263 8.401868 4.432474 5 7 0 1.116151 11.122837 5.115052 6 7 0 2.082052 10.826804 6.007287 7 7 0 2.796585 12.409269 4.554802 8 7 0 -0.504008 7.371622 6.474169 9 7 0 3.790330 4.335384 11.992558 10 6 0 3.063898 11.625434 5.630489 11 6 0 1.562587 12.059149 4.254259 12 6 0 -0.124551 10.393503 5.118204 13 6 0 -0.076254 9.167877 4.167953 14 6 0 -1.366542 8.305731 4.350764 15 6 0 -1.345538 7.084246 3.427065 16 6 0 -1.491306 7.859255 5.778577 17 6 0 -2.204447 7.262041 8.025264 18 6 0 -0.879867 7.033831 7.754590 19 6 0 3.001851 4.797984 11.275755 20 6 0 0.115779 6.469314 8.673838 21 6 0 -0.119553 6.404983 10.053565 22 6 0 0.820889 5.856435 10.908802 23 6 0 2.028327 5.364739 10.395352 24 6 0 2.278096 5.434409 9.019398 25 6 0 1.328984 5.981803 8.171415 26 6 0 0.036607 9.654007 2.730893 27 6 0 1.163765 9.344271 1.971469 28 6 0 1.277961 9.821962 0.674981 29 6 0 0.301314 10.612549 0.089010 30 6 0 -0.827806 10.929821 0.836438 31 6 0 -0.939404 10.449642 2.130137 32 1 0 4.007931 11.647191 6.157366 33 1 0 0.960221 12.445479 3.443391 34 1 0 0.944309 8.018626 5.319623 35 1 0 -2.230676 8.930532 4.106705 36 1 0 -2.751805 7.052587 8.932903 37 1 0 -1.038862 6.806182 10.468501 38 1 0 0.634328 5.812777 11.976574 39 1 0 3.215012 5.056827 8.623777 40 1 0 1.516957 6.032192 7.104686 41 1 0 1.949476 8.739804 2.406814 42 1 0 0.429799 10.968737 -0.926751 43 1 0 -1.624431 11.544370 0.431899 44 1 0 -0.941880 11.060910 4.837145 45 1 0 -0.279916 10.058414 6.145529 46 1 0 -0.449781 6.490509 3.621308 47 1 0 -2.227576 6.459928 3.592028 48 1 0 -1.333181 7.398112 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862867 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646093 4.234455 4.783071 0.000000 5 N 5.422752 3.916800 5.538741 2.805776 0.000000 6 N 5.875139 5.210239 6.189116 3.065661 1.347844 7 N 7.611261 5.392330 5.444111 4.367909 2.189211 8 N 2.554530 5.226130 7.428171 2.772411 4.306243 9 N 9.348536 12.634309 13.168796 9.007111 10.026008 10 C 7.164575 5.888385 6.085666 3.978588 2.076536 11 C 6.596556 4.084506 5.052941 3.695510 1.347943 12 C 4.077552 3.013877 5.791304 2.418210 1.439193 13 C 4.024870 2.879979 4.873376 1.398299 2.478042 14 C 2.843208 2.987576 5.884655 2.433079 3.831969 15 C 3.720689 3.814940 5.626807 2.923918 5.021894 16 C 1.737434 4.190669 7.170053 2.938068 4.229665 17 C 1.715597 6.278303 9.534985 4.988514 5.865274 18 C 2.543125 6.299269 8.794430 4.084572 5.260344 19 C 8.189818 11.518091 12.267774 7.973493 9.028505 20 C 3.982412 7.579581 9.494217 4.756223 5.943146 21 C 4.703172 8.664347 10.843537 6.081387 6.940751 22 C 6.076482 9.888131 11.639466 6.962815 7.835159 23 C 6.764797 10.159787 11.227514 6.761022 7.865706 24 C 6.291200 9.254650 9.928281 5.596561 6.996588 25 C 4.975423 7.937388 8.991603 4.461726 5.984721 26 C 5.246042 2.374825 3.619987 2.348884 3.001181 27 C 6.417179 3.624638 2.345338 2.637190 3.612157 28 C 7.585795 4.080052 1.338132 4.022626 4.629545 29 C 7.818345 3.615856 2.346953 4.932886 5.117172 30 C 6.893048 2.343497 3.604925 4.785203 4.703484 31 C 5.569068 1.354863 4.063583 3.674890 3.686219 32 H 7.937926 6.962791 6.750983 4.709399 3.118294 33 H 6.803092 3.489848 4.763436 4.164096 2.137322 34 H 4.155315 4.775574 5.736692 0.973682 3.115686 35 H 2.840151 2.258886 6.215946 3.351962 4.126041 36 H 2.453375 7.187427 10.614178 6.052204 6.789993 37 H 4.428950 8.670653 11.367340 6.587773 7.206733 38 H 6.778183 10.749914 12.685355 7.987541 8.689614 39 H 7.116374 9.699400 9.771956 5.778091 7.315247 40 H 4.911492 7.319261 7.985832 3.600266 5.480324 41 H 6.564640 4.511350 2.593063 2.236711 3.702409 42 H 8.854137 4.505729 2.586262 5.975901 6.082615 43 H 7.323756 2.552230 4.506329 5.753575 5.442462 44 H 4.157434 2.306817 6.090335 3.354826 2.077632 45 H 3.481498 3.826030 6.745258 2.735476 2.035653 46 H 4.211281 4.651136 5.515687 2.569161 5.112912 47 H 3.483190 4.396325 6.601541 3.912429 5.936567 48 H 4.615702 3.492195 4.898577 3.310916 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340964 6.321058 0.000000 9 N 8.993343 11.022493 7.623168 0.000000 10 C 1.320533 1.357555 5.615752 9.703012 0.000000 11 C 2.204910 1.317445 5.583165 11.157986 2.082320 12 C 2.418122 3.593573 3.333826 9.964127 3.456341 13 C 3.285342 4.348503 2.954343 9.976367 4.247253 14 C 4.581777 5.849127 2.474949 10.037629 5.682159 15 C 5.693211 6.839944 3.174209 10.358622 6.702283 16 C 4.650543 6.370735 1.302456 8.884081 5.912354 17 C 5.929067 7.971723 2.304212 7.761578 7.247731 18 C 5.119832 7.256050 1.376535 6.859498 6.414663 19 C 8.059123 10.156033 6.478418 1.161681 8.859286 20 C 5.473979 7.709490 2.456998 5.391649 6.673751 21 C 6.385290 8.648219 3.727502 4.830126 7.546593 22 C 7.093655 9.338967 4.870022 3.507948 8.134680 23 C 7.006580 9.183009 5.080943 2.591387 7.935530 24 C 6.179738 8.297597 4.239232 3.512035 7.101477 25 C 5.359533 7.519711 2.858689 4.834258 6.427815 26 C 4.036589 4.305298 4.417427 11.320628 4.632351 27 C 4.396473 4.328270 5.191062 11.506955 4.711968 28 C 5.485413 4.904426 6.542947 12.825836 5.567688 29 C 6.184087 5.421981 7.205721 13.902176 6.274217 30 C 5.934270 5.399186 6.674552 13.757645 6.213869 31 C 4.929882 4.865876 5.341759 12.530837 5.446227 32 H 2.098706 2.148565 6.224022 9.357314 1.081328 33 H 3.232983 2.146807 6.088810 12.119052 3.143459 34 H 3.106960 4.826346 1.961942 8.135980 4.195040 35 H 5.080126 6.129907 3.319106 10.934101 6.133265 36 H 6.794860 8.868283 3.346603 7.716489 8.101807 37 H 6.768156 9.004280 4.069456 5.634597 7.966441 38 H 7.928983 10.162271 5.831146 3.484722 8.942180 39 H 6.436012 8.413681 4.879570 3.492872 7.220056 40 H 4.950951 6.986162 2.505179 5.651431 5.987541 41 H 4.163718 4.335484 4.943166 10.708601 4.467760 42 H 7.129583 6.142005 8.281597 14.906477 7.096980 43 H 6.733340 6.106698 7.428068 14.660762 7.000882 44 H 3.250877 3.984207 4.059855 10.900753 4.122419 45 H 2.487656 4.185904 2.716077 9.138256 3.728527 46 H 5.559364 6.814838 2.986322 9.628132 6.538364 47 H 6.593631 7.846259 3.479742 10.549776 7.670559 48 H 6.047748 6.848022 4.177145 11.314921 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549807 1.531563 0.000000 16 C 5.411924 2.954070 2.511767 1.501186 2.480221 17 C 7.171002 4.752159 4.800027 3.910668 4.681108 18 C 6.593309 4.336869 4.250166 3.666145 4.352800 19 C 10.202814 8.888175 8.893343 8.907450 9.258981 20 C 7.271327 5.300901 5.255675 4.925310 5.481078 21 C 8.272312 6.345558 6.501991 6.139199 6.773105 22 C 9.127252 7.416863 7.563700 7.334287 7.885260 23 C 9.096432 7.600766 7.594316 7.530712 7.930744 24 C 8.191806 6.751639 6.558831 6.582098 6.864901 25 C 7.234143 5.558593 5.305985 5.221483 5.556736 26 C 3.230165 2.504412 1.521249 2.531927 2.999775 27 C 3.569419 3.558453 2.528498 3.625199 3.677373 28 C 4.230514 4.694245 3.802969 4.775325 4.685274 29 C 4.586149 5.051945 4.343664 5.125008 5.128709 30 C 4.320979 4.372154 3.842951 4.418888 4.665602 31 C 3.655457 3.097691 2.557468 3.116085 3.629443 32 H 3.125897 4.441733 5.175454 6.581347 7.545504 33 H 1.081481 2.862225 3.513110 4.834736 5.836061 34 H 4.224109 2.612101 1.920591 2.522132 3.114200 35 H 4.919234 2.756661 2.168322 1.093923 2.157348 36 H 8.097491 5.711052 5.859845 4.948265 5.682680 37 H 8.542716 6.506190 6.797141 6.307355 7.053594 38 H 9.975620 8.282281 8.528552 8.268693 8.867390 39 H 8.417584 7.205680 6.898372 7.057241 7.205197 40 H 6.667176 5.065737 4.582057 4.589949 4.777614 41 H 3.818480 3.793145 2.718169 3.868248 3.826081 42 H 5.414339 6.097514 5.427263 6.178236 6.098917 43 H 5.003250 5.053275 4.690700 5.090460 5.379730 44 H 2.758367 1.091995 2.186481 2.829826 4.238528 45 H 3.312803 1.091704 2.178380 2.733832 4.167885 46 H 5.954830 4.192832 2.758014 2.160460 1.092078 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798509 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226892 5.739580 10.265880 6.742932 27 C 4.873269 7.233876 6.554316 10.517463 7.367863 28 C 6.129254 8.526841 7.908904 11.857005 8.750579 29 C 6.570030 8.971559 8.541870 12.893617 9.534155 30 C 5.856052 8.187000 7.939917 12.698230 9.067046 31 C 4.508417 6.820092 6.580713 11.450636 7.731523 32 H 6.688314 7.830212 6.908312 8.609398 6.949237 33 H 5.700573 7.607674 7.159490 11.135455 7.986564 34 H 2.483598 4.219903 3.197891 7.076831 3.786501 35 H 2.118834 4.259066 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827945 2.745142 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407051 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761166 4.026020 2.677763 4.596303 2.148630 41 H 4.897258 7.141837 6.286035 9.762354 6.913260 42 H 7.636815 10.040787 9.621039 13.913835 10.607296 43 H 6.494979 8.736929 8.632563 13.583277 9.834332 44 H 3.382123 5.117575 4.973197 9.809839 6.076315 45 H 2.537404 3.880325 3.478091 8.047443 4.408011 46 H 2.758994 4.803014 4.190965 8.565569 5.084129 47 H 2.698370 4.505274 4.412777 9.441855 5.596087 48 H 3.433132 5.713492 5.405729 10.231495 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012619 9.050682 9.006037 7.897757 6.689888 27 C 8.695206 9.599921 9.356600 8.136464 7.054985 28 C 10.079019 10.984781 10.719865 9.480516 8.422942 29 C 10.824653 11.830405 11.693707 10.510596 9.371510 30 C 10.292289 11.397805 11.423681 10.334748 9.106949 31 C 8.933764 10.062860 10.147781 9.108610 7.848835 32 H 7.726399 8.140407 7.832533 7.055651 6.582535 33 H 9.019307 9.958277 9.980356 9.054488 8.016814 34 H 5.113302 5.994099 5.829344 4.705901 3.525527 35 H 6.797086 8.064157 8.390534 7.529040 6.155327 36 H 2.933262 4.254304 5.276103 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258636 9.048277 8.672602 7.399992 6.420452 42 H 11.903654 12.898406 12.733817 11.531299 10.414157 43 H 11.011558 12.169539 12.280101 11.238615 9.978222 44 H 7.040235 8.188951 8.494831 7.714725 6.486255 45 H 5.352198 6.446485 6.739405 6.015311 4.828202 46 H 6.441296 7.424569 7.300415 6.139709 4.911849 47 H 6.796929 7.949372 8.099220 7.128051 5.817947 48 H 7.831936 8.930469 8.926168 7.808710 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560076 6.390676 7.185710 7.225735 33 H 3.025398 3.438819 3.827257 3.878874 3.505776 34 H 3.193730 3.607718 4.993600 5.873772 5.631554 35 H 2.748972 4.031457 4.988177 5.038059 4.081648 36 H 7.280629 8.309337 9.596965 10.010461 9.180821 37 H 8.314885 9.137451 10.505980 11.136352 10.479770 38 H 10.029703 10.623271 12.008906 12.824309 12.346036 39 H 8.121724 8.175756 9.467948 10.592353 10.558366 40 H 5.868479 6.119194 7.467301 8.466238 8.293107 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877119 4.928625 4.004480 45 H 3.453037 4.474035 5.692959 6.109527 5.407955 46 H 3.322218 3.670076 4.771217 5.480191 5.254132 47 H 4.008767 4.737809 5.665794 5.992552 5.434388 48 H 2.662394 3.192078 3.949809 4.272456 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052307 4.158300 0.000000 34 H 4.430692 4.822247 4.808069 0.000000 35 H 2.807473 7.106733 4.793398 3.518987 0.000000 36 H 7.816804 8.631803 8.543838 5.258355 5.204847 37 H 9.100165 8.215313 9.227685 5.649242 6.812174 38 H 10.996794 8.904200 10.812685 7.019748 8.936637 39 H 9.407921 7.081299 9.301218 4.984554 8.066290 40 H 7.091806 6.215350 7.405761 2.731355 5.606515 41 H 3.368342 5.172695 3.973053 3.164635 4.516601 42 H 3.389504 7.965427 4.643302 6.927124 6.047155 43 H 2.133472 8.032125 4.069583 6.551270 4.550152 44 H 2.775167 5.156290 2.734514 3.611922 2.594812 45 H 4.087953 4.572744 3.812816 2.518250 3.038813 46 H 4.258880 7.272836 6.122208 2.676360 3.059560 47 H 4.440082 8.507067 6.783138 3.933825 2.523645 48 H 3.086979 7.800568 5.644990 3.769882 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313644 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299327 4.955672 4.297980 0.000000 40 H 4.754568 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812482 10.093434 7.335975 5.439507 42 H 11.075722 12.220294 13.896818 11.572410 9.489751 43 H 9.680607 11.114256 13.085590 11.515871 9.207525 44 H 6.009802 7.058631 8.999932 8.226015 6.039505 45 H 4.786929 5.462700 7.270651 6.585750 4.512117 46 H 5.816210 6.879732 8.452519 6.364813 4.026417 47 H 5.399168 6.987046 8.883125 7.543802 5.152014 48 H 6.713372 8.115237 9.923413 8.071525 5.684143 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925579 4.483949 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505818 6.443060 6.090455 4.754890 4.373841 47 H 4.904113 6.914503 6.016789 4.936837 4.823157 48 H 3.546362 5.176253 4.590456 4.427823 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087022213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712868304 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000016 -0.000010 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000776 -0.000000587 2 9 -0.000000092 -0.000000256 -0.000000285 3 9 0.000000726 0.000000850 0.000000464 4 8 0.000000232 0.000000298 -0.000000201 5 7 -0.000000634 -0.000000053 0.000000309 6 7 -0.000000660 0.000000573 0.000000344 7 7 -0.000000543 0.000000559 0.000000857 8 7 0.000000247 -0.000000332 -0.000000027 9 7 -0.000000142 0.000000233 0.000000340 10 6 -0.000000521 0.000000562 0.000000720 11 6 -0.000000745 0.000000387 0.000000570 12 6 -0.000000321 -0.000000003 0.000000027 13 6 0.000000166 -0.000000035 0.000000268 14 6 0.000000208 -0.000000396 -0.000000335 15 6 0.000000738 -0.000000161 -0.000000377 16 6 -0.000000021 -0.000000385 -0.000000419 17 6 -0.000000180 -0.000000853 -0.000000538 18 6 -0.000000126 -0.000000373 -0.000000269 19 6 -0.000000226 0.000000248 0.000000253 20 6 -0.000000094 -0.000000325 -0.000000225 21 6 -0.000000378 -0.000000359 -0.000000309 22 6 -0.000000453 -0.000000266 -0.000000041 23 6 -0.000000143 0.000000003 0.000000022 24 6 0.000000057 0.000000196 -0.000000021 25 6 -0.000000000 0.000000027 0.000000063 26 6 0.000000292 -0.000000020 0.000000146 27 6 0.000000480 0.000000433 0.000000192 28 6 0.000000558 0.000000563 0.000000235 29 6 0.000000493 0.000000358 0.000000153 30 6 0.000000308 0.000000070 -0.000000088 31 6 0.000000066 -0.000000035 -0.000000079 32 1 -0.000000883 0.000000780 0.000000847 33 1 -0.000000580 0.000000343 0.000000308 34 1 0.000000002 0.000000268 -0.000000027 35 1 0.000000139 -0.000000464 -0.000000449 36 1 -0.000000247 -0.000000948 -0.000000735 37 1 -0.000000472 -0.000000666 -0.000000368 38 1 -0.000000535 -0.000000412 -0.000000117 39 1 0.000000232 0.000000411 0.000000282 40 1 0.000000280 0.000000155 0.000000016 41 1 0.000000536 0.000000542 0.000000365 42 1 0.000000569 0.000000473 0.000000226 43 1 0.000000211 -0.000000081 -0.000000125 44 1 -0.000000415 -0.000000258 -0.000000069 45 1 -0.000000483 -0.000000221 -0.000000018 46 1 0.000000808 -0.000000054 -0.000000273 47 1 0.000000752 -0.000000466 -0.000000587 48 1 0.000000789 -0.000000132 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000948 RMS 0.000000413 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 0.000000063 Search for a local minimum. Step number 94 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 23 24 25 26 27 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= -1.00D-10 DEPred=-7.22D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00000 0.00012 0.00137 0.00229 0.00340 Eigenvalues --- 0.00515 0.00704 0.00802 0.00985 0.01335 Eigenvalues --- 0.01493 0.01739 0.01866 0.01875 0.01925 Eigenvalues --- 0.02039 0.02058 0.02090 0.02134 0.02141 Eigenvalues --- 0.02177 0.02193 0.02201 0.02211 0.02219 Eigenvalues --- 0.02235 0.02248 0.02265 0.02289 0.02347 Eigenvalues --- 0.02402 0.02571 0.02999 0.03226 0.04128 Eigenvalues --- 0.04298 0.04695 0.04815 0.05111 0.05258 Eigenvalues --- 0.05484 0.05589 0.05718 0.06251 0.06665 Eigenvalues --- 0.06888 0.07999 0.08392 0.09077 0.11234 Eigenvalues --- 0.11785 0.13367 0.14032 0.14329 0.14860 Eigenvalues --- 0.15298 0.15615 0.15713 0.15822 0.15914 Eigenvalues --- 0.15967 0.15984 0.15990 0.16582 0.17204 Eigenvalues --- 0.17608 0.18367 0.19218 0.19418 0.19916 Eigenvalues --- 0.21252 0.21346 0.22048 0.22344 0.22524 Eigenvalues --- 0.22997 0.23396 0.23700 0.23883 0.24390 Eigenvalues --- 0.24704 0.24990 0.25170 0.25419 0.25649 Eigenvalues --- 0.26387 0.27606 0.28417 0.29014 0.29878 Eigenvalues --- 0.30459 0.32436 0.33468 0.33662 0.34061 Eigenvalues --- 0.34149 0.34528 0.34736 0.34932 0.35036 Eigenvalues --- 0.35344 0.35395 0.35482 0.35592 0.35624 Eigenvalues --- 0.35685 0.36091 0.36675 0.37231 0.37751 Eigenvalues --- 0.38287 0.38945 0.40165 0.40900 0.41346 Eigenvalues --- 0.43042 0.43491 0.43787 0.45476 0.45954 Eigenvalues --- 0.46295 0.46549 0.47576 0.47776 0.47904 Eigenvalues --- 0.48408 0.49269 0.50453 0.51737 0.52279 Eigenvalues --- 0.52891 0.53289 0.55805 0.58394 0.61569 Eigenvalues --- 0.63720 0.74844 1.24914 Eigenvalue 1 is 1.08D-06 Eigenvector: D74 D73 D76 D16 D15 1 -0.27080 -0.25765 -0.21578 -0.21374 -0.20313 D14 D75 D48 D52 D50 1 -0.20289 -0.20264 0.19889 0.18872 0.18749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.43017277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.02928. Iteration 1 RMS(Cart)= 0.00008036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00002 -0.00002 3.24199 R3 2.56032 0.00000 -0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00001 0.00001 2.64241 R6 1.83999 -0.00000 -0.00000 0.00001 0.00001 1.84000 R7 2.54706 -0.00000 -0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00001 -0.00001 2.56540 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00001 0.00001 2.46129 R14 2.60127 -0.00000 0.00000 0.00001 0.00001 2.60128 R15 2.19526 0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00001 0.00001 2.06303 R21 2.95279 -0.00000 -0.00000 0.00001 0.00001 2.95280 R22 2.87474 -0.00000 -0.00000 0.00001 0.00001 2.87475 R23 2.89423 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 -0.00001 -0.00001 2.83682 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56255 A2 1.86337 -0.00000 0.00000 0.00001 0.00001 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 -0.00000 0.00001 0.00001 2.10023 A5 2.26390 0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00002 -0.00002 1.96238 A9 2.01405 -0.00000 -0.00000 0.00001 0.00001 2.01406 A10 2.12029 0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00001 0.00001 2.14417 A14 2.21157 0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 0.00001 0.00001 1.95210 A16 1.91235 -0.00000 -0.00000 -0.00001 -0.00001 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00001 -0.00001 1.91589 A20 1.89999 0.00000 -0.00000 0.00001 0.00001 1.90000 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 0.00000 -0.00000 0.00000 0.00000 1.90544 A26 1.92634 0.00000 0.00000 0.00001 0.00001 1.92636 A27 1.93710 -0.00000 -0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 -0.00000 0.00001 0.00001 1.92199 A29 1.88710 -0.00000 0.00000 -0.00001 -0.00001 1.88709 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 0.00001 0.00001 1.91515 A34 1.93201 -0.00000 -0.00000 0.00000 0.00000 1.93202 A35 1.92707 0.00000 -0.00000 -0.00001 -0.00001 1.92706 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 -0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00001 0.00001 1.98237 A40 2.14003 -0.00000 -0.00000 -0.00001 -0.00001 2.14003 A41 2.16073 0.00000 -0.00000 -0.00000 -0.00000 2.16073 A42 1.92787 0.00000 -0.00000 0.00001 0.00001 1.92788 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00001 -0.00001 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00001 -0.00001 2.11807 A49 2.09056 -0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00001 0.00001 2.07455 A51 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 -0.00000 -0.00001 -0.00001 2.09635 A53 2.07785 -0.00000 0.00000 0.00001 0.00001 2.07785 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 -0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00001 0.00001 2.09639 A66 2.09859 -0.00000 0.00000 -0.00001 -0.00001 2.09857 A67 2.13779 0.00000 0.00000 0.00001 0.00001 2.13780 A68 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00001 -0.00001 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 -0.00003 -0.00003 3.13961 A85 3.14457 0.00000 -0.00000 0.00005 0.00005 3.14461 D1 -0.00055 -0.00000 -0.00000 0.00002 0.00002 -0.00053 D2 3.13027 -0.00000 0.00000 0.00001 0.00001 3.13028 D3 0.00785 0.00000 0.00000 -0.00003 -0.00003 0.00782 D4 -3.10852 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17170 -0.00000 -0.00000 0.00001 0.00001 1.17170 D6 -0.94569 -0.00000 -0.00000 0.00002 0.00002 -0.94567 D7 -3.04305 0.00000 -0.00000 0.00001 0.00001 -3.04304 D8 0.00975 -0.00000 0.00000 -0.00003 -0.00003 0.00972 D9 3.06966 -0.00000 -0.00000 0.00001 0.00001 3.06966 D10 -0.01215 0.00000 -0.00000 0.00002 0.00002 -0.01213 D11 3.13150 0.00000 0.00000 0.00004 0.00004 3.13154 D12 -3.06207 0.00000 0.00000 -0.00002 -0.00002 -3.06209 D13 0.08158 -0.00000 0.00000 -0.00000 -0.00000 0.08158 D14 -1.59786 0.00000 0.00000 -0.00007 -0.00007 -1.59793 D15 2.54297 0.00000 0.00000 -0.00007 -0.00007 2.54290 D16 0.49279 -0.00000 0.00000 -0.00008 -0.00007 0.49271 D17 1.44374 0.00000 0.00000 -0.00003 -0.00003 1.44371 D18 -0.69862 0.00000 0.00000 -0.00003 -0.00003 -0.69864 D19 -2.74880 0.00000 0.00000 -0.00003 -0.00003 -2.74883 D20 -0.00461 0.00000 -0.00000 0.00003 0.00003 -0.00458 D21 3.12965 0.00000 -0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 -0.00002 -0.00002 -0.00236 D23 -3.13646 0.00000 0.00000 0.00001 0.00001 -3.13645 D24 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D25 -3.13522 0.00000 -0.00000 -0.00002 -0.00002 -3.13524 D26 -0.00698 0.00000 -0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13766 0.00000 -0.00000 0.00001 0.00001 -3.13765 D28 0.01338 -0.00000 0.00000 -0.00002 -0.00002 0.01336 D29 -3.14087 -0.00000 -0.00000 -0.00001 -0.00001 -3.14087 D30 0.88567 -0.00000 -0.00000 0.00004 0.00004 0.88571 D31 3.00945 -0.00000 -0.00000 0.00003 0.00003 3.00948 D32 -1.15990 0.00000 -0.00000 0.00005 0.00005 -1.15985 D33 3.01984 -0.00000 -0.00000 0.00004 0.00004 3.01988 D34 -1.13957 0.00000 -0.00000 0.00003 0.00003 -1.13954 D35 0.97427 0.00000 -0.00000 0.00004 0.00004 0.97432 D36 -1.16879 -0.00000 -0.00000 0.00004 0.00004 -1.16875 D37 0.95499 -0.00000 -0.00000 0.00003 0.00003 0.95502 D38 3.06883 0.00000 -0.00000 0.00004 0.00004 3.06887 D39 -1.01890 0.00000 0.00000 -0.00003 -0.00003 -1.01893 D40 1.10532 0.00000 0.00000 -0.00002 -0.00002 1.10530 D41 -3.11269 0.00000 0.00000 -0.00002 -0.00002 -3.11272 D42 -3.13866 -0.00000 0.00000 -0.00002 -0.00002 -3.13867 D43 -1.01444 0.00000 0.00000 -0.00001 -0.00001 -1.01445 D44 1.05074 0.00000 0.00000 -0.00001 -0.00001 1.05072 D45 1.04333 -0.00000 0.00000 -0.00003 -0.00003 1.04330 D46 -3.11564 -0.00000 0.00000 -0.00002 -0.00002 -3.11566 D47 -1.05047 -0.00000 0.00000 -0.00002 -0.00002 -1.05049 D48 -0.03800 -0.00000 -0.00000 0.00007 0.00007 -0.03793 D49 3.13868 -0.00000 -0.00000 0.00005 0.00005 3.13873 D50 2.03994 0.00000 0.00000 0.00006 0.00006 2.04000 D51 -1.06657 0.00000 -0.00000 0.00005 0.00005 -1.06652 D52 -2.13566 0.00000 0.00000 0.00006 0.00006 -2.13559 D53 1.04102 0.00000 -0.00000 0.00005 0.00005 1.04107 D54 0.99649 0.00000 0.00000 -0.00002 -0.00002 0.99648 D55 3.09550 0.00000 0.00000 -0.00001 -0.00001 3.09549 D56 -1.08990 0.00000 0.00000 -0.00002 -0.00002 -1.08991 D57 -1.13172 -0.00000 0.00000 -0.00003 -0.00003 -1.13175 D58 0.96728 -0.00000 0.00000 -0.00003 -0.00002 0.96726 D59 3.06507 -0.00000 0.00000 -0.00003 -0.00003 3.06504 D60 3.07719 -0.00000 0.00000 -0.00003 -0.00003 3.07716 D61 -1.10699 -0.00000 0.00000 -0.00002 -0.00002 -1.10701 D62 0.99080 -0.00000 0.00000 -0.00003 -0.00003 0.99077 D63 2.36182 0.00000 -0.00000 0.00003 0.00003 2.36186 D64 -0.79165 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0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D83 0.00929 0.00000 0.00000 0.00001 0.00001 0.00930 D84 -3.13836 0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 0.00000 -0.00000 0.00000 0.00000 0.00648 D86 3.13770 0.00000 -0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11309 D88 0.01812 0.00000 0.00000 0.00001 0.00001 0.01812 D89 3.14127 -0.00000 0.00000 0.00001 0.00001 3.14128 D90 0.00287 -0.00000 0.00000 0.00001 0.00001 0.00288 D91 0.00997 0.00000 0.00000 0.00001 0.00001 0.00997 D92 -3.12843 0.00000 0.00000 0.00001 0.00001 -3.12842 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 0.00000 -0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13561 -0.00000 -0.00000 0.00001 0.00001 -3.13560 D99 3.13955 0.00000 -0.00000 -0.00001 -0.00001 3.13954 D100 0.00408 -0.00000 -0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 -0.00000 -0.00002 -0.00002 -3.10976 D102 0.01954 -0.00000 -0.00000 -0.00002 -0.00002 0.01952 D103 -0.00143 -0.00000 -0.00000 -0.00001 -0.00001 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00001 0.00001 -0.02519 D106 3.10742 0.00000 0.00000 0.00003 0.00003 3.10745 D107 -3.13269 0.00000 -0.00000 -0.00001 -0.00001 -3.13270 D108 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D109 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D110 0.00206 0.00000 -0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 -0.00000 0.00001 0.00001 0.01285 D112 -3.12708 -0.00000 -0.00000 -0.00001 -0.00001 -3.12709 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00002 -0.00002 -0.00161 D115 -0.00107 0.00000 0.00000 0.00001 0.00001 -0.00106 D116 3.13833 0.00000 0.00000 -0.00001 -0.00001 3.13832 D117 -0.00046 -0.00000 -0.00000 -0.00001 -0.00001 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14119 D119 -3.13982 0.00000 -0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 0.00001 0.00001 0.00185 D121 3.13380 -0.00000 0.00000 0.00002 0.00002 3.13382 D122 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00002 0.00002 -0.00784 D124 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.182623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989573 7.932599 6.655190 2 9 0 -2.048387 10.786438 2.831781 3 9 0 2.369565 9.509914 -0.033325 4 8 0 1.063276 8.401879 4.432483 5 7 0 1.116125 11.122889 5.115043 6 7 0 2.082033 10.826948 6.007296 7 7 0 2.796492 12.409403 4.554764 8 7 0 -0.503973 7.371619 6.474173 9 7 0 3.790266 4.335268 11.992600 10 6 0 3.063841 11.625608 5.630463 11 6 0 1.562511 12.059207 4.254228 12 6 0 -0.124548 10.393510 5.118221 13 6 0 -0.076247 9.167888 4.167959 14 6 0 -1.366534 8.305736 4.350782 15 6 0 -1.345552 7.084269 3.427063 16 6 0 -1.491288 7.859238 5.778586 17 6 0 -2.204426 7.261995 8.025255 18 6 0 -0.879844 7.033798 7.754588 19 6 0 3.001836 4.797915 11.275775 20 6 0 0.115801 6.469286 8.673840 21 6 0 -0.119510 6.405033 10.053576 22 6 0 0.820921 5.856473 10.908820 23 6 0 2.028324 5.364690 10.395365 24 6 0 2.278072 5.434291 9.019402 25 6 0 1.328975 5.981700 8.171413 26 6 0 0.036620 9.654024 2.730898 27 6 0 1.163757 9.344215 1.971466 28 6 0 1.277961 9.821878 0.674967 29 6 0 0.301345 10.612504 0.088993 30 6 0 -0.827746 10.929854 0.836430 31 6 0 -0.939354 10.449707 2.130139 32 1 0 4.007867 11.647433 6.157343 33 1 0 0.960121 12.445504 3.443359 34 1 0 0.944324 8.018624 5.319630 35 1 0 -2.230667 8.930549 4.106744 36 1 0 -2.751784 7.052515 8.932889 37 1 0 -1.038789 6.806309 10.468503 38 1 0 0.634379 5.812874 11.976599 39 1 0 3.214961 5.056639 8.623783 40 1 0 1.516922 6.032031 7.104676 41 1 0 1.949442 8.739713 2.406811 42 1 0 0.429843 10.968670 -0.926774 43 1 0 -1.624339 11.544443 0.431889 44 1 0 -0.941904 11.060894 4.837187 45 1 0 -0.279875 10.058400 6.145548 46 1 0 -0.449786 6.490532 3.621261 47 1 0 -2.227581 6.459942 3.592040 48 1 0 -1.333235 7.398163 2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862991 0.000000 3 F 8.714615 5.418178 0.000000 4 O 4.646098 4.234479 4.783051 0.000000 5 N 5.422800 3.916711 5.538818 2.805812 0.000000 6 N 5.875220 5.210174 6.189213 3.065757 1.347841 7 N 7.611314 5.392174 5.444251 4.367979 2.189215 8 N 2.554540 5.226206 7.428127 2.772400 4.306272 9 N 9.348526 12.634400 13.168836 9.007173 10.026146 10 C 7.164649 5.888269 6.085777 3.978674 2.076531 11 C 6.596589 4.084346 5.053053 3.695546 1.347945 12 C 4.077588 3.013861 5.791353 2.418213 1.439192 13 C 4.024888 2.880002 4.873374 1.398305 2.478053 14 C 2.843199 2.987670 5.884631 2.433083 3.831977 15 C 3.720654 3.815022 5.626734 2.923938 5.021910 16 C 1.737433 4.190766 7.170024 2.938069 4.229694 17 C 1.715588 6.278393 9.534949 4.988509 5.865313 18 C 2.543123 6.299351 8.794396 4.084573 5.260395 19 C 8.189813 11.518168 12.267781 7.973533 9.028611 20 C 3.982409 7.579655 9.494188 4.756231 5.943207 21 C 4.703164 8.664387 10.843494 6.081370 6.940754 22 C 6.076474 9.888177 11.639437 6.962814 7.835186 23 C 6.764788 10.159859 11.227507 6.761050 7.865797 24 C 6.291194 9.254749 9.928290 5.596618 6.996734 25 C 4.975419 7.937490 8.991599 4.461778 5.984858 26 C 5.246066 2.374826 3.619991 2.348889 3.001174 27 C 6.417170 3.624640 2.345340 2.637176 3.612205 28 C 7.585795 4.080051 1.338133 4.022613 4.629590 29 C 7.818374 3.615852 2.346956 4.932880 5.117181 30 C 6.893112 2.343493 3.604928 4.785208 4.703449 31 C 5.569139 1.354860 4.063586 3.674903 3.686166 32 H 7.938010 6.962679 6.751103 4.709499 3.118286 33 H 6.803106 3.489649 4.763566 4.164122 2.137329 34 H 4.155317 4.775616 5.736671 0.973686 3.115740 35 H 2.840144 2.259000 6.215945 3.351963 4.126020 36 H 2.453366 7.187522 10.614143 6.052199 6.790038 37 H 4.428933 8.670654 11.367267 6.587721 7.206667 38 H 6.778175 10.749943 12.685317 7.987527 8.689608 39 H 7.116371 9.699521 9.771994 5.778181 7.315446 40 H 4.911486 7.319389 7.985846 3.600360 5.480522 41 H 6.564604 4.511355 2.593063 2.236687 3.702495 42 H 8.854169 4.505726 2.586261 5.975892 6.082625 43 H 7.323848 2.552229 4.506330 5.753585 5.442407 44 H 4.157441 2.306791 6.090424 3.354832 2.077627 45 H 3.481555 3.826059 6.745284 2.735454 2.035656 46 H 4.211270 4.651195 5.515561 2.569179 5.112944 47 H 3.483136 4.396439 6.601466 3.912442 5.936580 48 H 4.615654 3.492240 4.898523 3.310952 5.229923 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.341048 6.321112 0.000000 9 N 8.993544 11.022733 7.623185 0.000000 10 C 1.320533 1.357549 5.615831 9.703274 0.000000 11 C 2.204907 1.317447 5.583189 11.158160 2.082312 12 C 2.418124 3.593575 3.333826 9.964193 3.456339 13 C 3.285394 4.348524 2.954345 9.976429 4.247288 14 C 4.581830 5.849143 2.474950 10.037658 5.682196 15 C 5.693293 6.839977 3.174225 10.358670 6.702348 16 C 4.650617 6.370777 1.302461 8.884095 5.912418 17 C 5.929147 7.971781 2.304216 7.761564 7.247812 18 C 5.119934 7.256131 1.376540 6.859499 6.414770 19 C 8.059289 10.156225 6.478428 1.161680 8.859502 20 C 5.474098 7.709597 2.457002 5.391650 6.673885 21 C 6.385336 8.648264 3.727496 4.830123 7.546659 22 C 7.093727 9.339047 4.870021 3.507941 8.134781 23 C 7.006732 9.183174 5.080948 2.591391 7.935722 24 C 6.179964 8.297827 4.239245 3.512049 7.101742 25 C 5.359751 7.519915 2.858705 4.834270 6.428054 26 C 4.036614 4.305287 4.417434 11.320695 4.632353 27 C 4.396550 4.328351 5.191033 11.507008 4.712041 28 C 5.485475 4.904492 6.542924 12.825887 5.567742 29 C 6.184105 5.421966 7.205720 13.902234 6.274206 30 C 5.934245 5.399090 6.674580 13.757715 6.213797 31 C 4.929851 4.865774 5.341799 12.530913 5.446153 32 H 2.098701 2.148555 6.224120 9.357635 1.081325 33 H 3.232984 2.146807 6.088819 12.119206 3.143452 34 H 3.107081 4.826437 1.961924 8.136033 4.195153 35 H 5.080139 6.129883 3.319105 10.934119 6.133260 36 H 6.794941 8.868348 3.346605 7.716454 8.101894 37 H 6.768119 9.004241 4.069432 5.634597 7.966420 38 H 7.929011 10.162311 5.831142 3.484709 8.942236 39 H 6.436303 8.413986 4.879592 3.492890 7.220398 40 H 4.951245 6.986432 2.505204 5.651450 5.987851 41 H 4.163847 4.335645 4.943113 10.708647 4.467908 42 H 7.129597 6.141986 8.281595 14.906532 7.096962 43 H 6.733288 6.106554 7.428114 14.660839 7.000771 44 H 3.250859 3.984199 4.059835 10.900799 4.122400 45 H 2.487648 4.185911 2.716064 9.138287 3.728524 46 H 5.559476 6.814894 2.986362 9.628215 6.538461 47 H 6.593707 7.846288 3.479752 10.549793 7.670620 48 H 6.047822 6.848045 4.177160 11.314991 6.911549 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.324560 1.551605 0.000000 14 C 4.762056 2.547605 1.562552 0.000000 15 C 5.821601 3.911769 2.549810 1.531561 0.000000 16 C 5.411941 2.954081 2.511777 1.501183 2.480217 17 C 7.171033 4.752171 4.800032 3.910653 4.681091 18 C 6.593357 4.336885 4.250178 3.666141 4.352804 19 C 10.202948 8.888219 8.893386 8.907469 9.259021 20 C 7.271394 5.300918 5.255692 4.925312 5.481097 21 C 8.272323 6.345527 6.501979 6.139186 6.773124 22 C 9.127293 7.416850 7.563702 7.334284 7.885289 23 C 9.096544 7.600799 7.594348 7.530724 7.930777 24 C 8.191973 6.751715 6.558892 6.582124 6.864935 25 C 7.234292 5.558667 5.306042 5.221507 5.556762 26 C 3.230137 2.504421 1.521253 2.531945 2.999781 27 C 3.569480 3.558484 2.528494 3.625183 3.677329 28 C 4.230569 4.694284 3.802970 4.775318 4.685228 29 C 4.586139 5.051977 4.343669 5.125021 5.128687 30 C 4.320892 4.372172 3.842963 4.418932 4.665622 31 C 3.655348 3.097692 2.557483 3.116143 3.629488 32 H 3.125887 4.441728 5.175498 6.581397 7.545594 33 H 1.081484 2.862228 3.513100 4.834710 5.836029 34 H 4.224163 2.612113 1.920604 2.522134 3.114218 35 H 4.919192 2.756643 2.168317 1.093925 2.157346 36 H 8.097530 5.711069 5.859851 4.948251 5.682659 37 H 8.542653 6.506103 6.797087 6.307314 7.053598 38 H 9.975627 8.282243 8.528538 8.268682 8.867420 39 H 8.417812 7.205794 6.898462 7.057284 7.205238 40 H 6.667383 5.065860 4.582150 4.589988 4.777636 41 H 3.818600 3.793181 2.718160 3.868211 3.826016 42 H 5.414332 6.097550 5.427269 6.178251 6.098893 43 H 5.003126 5.053289 4.690717 5.090522 5.379772 44 H 2.758363 1.091995 2.186481 2.829805 4.238506 45 H 3.312811 1.091709 2.178378 2.733833 4.167887 46 H 5.954841 4.192840 2.758015 2.160461 1.092078 47 H 6.793752 4.714333 3.506122 2.173487 1.093150 48 H 5.798492 4.234331 2.812096 2.169753 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431622 0.000000 18 C 2.227060 1.371077 0.000000 19 C 7.731685 6.613829 5.697839 0.000000 20 C 3.591267 2.536238 1.467994 4.229982 0.000000 21 C 4.719325 3.032383 2.501759 3.717445 1.401132 22 C 5.972996 4.409441 3.771986 2.451855 2.422369 23 C 6.318630 5.208969 4.268146 1.429714 2.800272 24 C 5.530943 4.941823 3.759070 2.453575 2.421991 25 C 4.147849 3.761042 2.481841 3.719795 1.400701 26 C 3.852813 6.226902 5.739595 10.265925 6.742951 27 C 4.873252 7.233855 6.554298 10.517488 7.367852 28 C 6.129244 8.526826 7.908890 11.857027 8.750569 29 C 6.570044 8.971569 8.541879 12.893649 9.534164 30 C 5.856098 8.187041 7.939954 12.698280 9.067080 31 C 4.508473 6.820140 6.580760 11.450694 7.731567 32 H 6.688392 7.830310 6.908439 8.609666 6.949399 33 H 5.700573 7.607687 7.159520 11.135572 7.986613 34 H 2.483596 4.219896 3.197888 7.076863 3.786506 35 H 2.118831 4.259048 4.327719 9.790442 5.694040 36 H 3.491315 1.080408 2.211991 6.608818 2.937738 37 H 4.827912 2.745145 2.728067 4.583883 2.160435 38 H 6.864505 5.076602 4.648538 2.669484 3.407054 39 H 6.172397 5.881461 4.629480 2.673093 3.406298 40 H 3.761187 4.026004 2.677763 4.596311 2.148629 41 H 4.897217 7.141792 6.285994 9.762368 6.913229 42 H 7.636830 10.040799 9.621047 13.913863 10.607303 43 H 6.495045 8.736995 8.632619 13.583336 9.834382 44 H 3.382109 5.117556 4.973186 9.809863 6.076308 45 H 2.537419 3.880344 3.478101 8.047457 4.408011 46 H 2.759010 4.803028 4.191000 8.565643 5.084181 47 H 2.698359 4.505243 4.412767 9.441871 5.596089 48 H 3.433121 5.713466 5.405731 10.231552 6.524715 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410876 1.401181 0.000000 24 C 2.785723 2.423103 1.400176 0.000000 25 C 2.412438 2.786970 2.411588 1.385470 0.000000 26 C 8.012611 9.050687 9.006072 7.897818 6.689944 27 C 8.695175 9.599905 9.356611 8.136498 7.055009 28 C 10.078992 10.984766 10.719875 9.480546 8.422961 29 C 10.824641 11.830404 11.693730 10.510640 9.371546 30 C 10.292298 11.397822 11.423722 10.334813 9.107011 31 C 8.933778 10.062883 10.147831 9.108686 7.848910 32 H 7.726490 8.140539 7.832770 7.055969 6.582817 33 H 9.019305 9.958304 9.980450 9.054632 8.016939 34 H 5.113283 5.994095 5.829366 4.705951 3.525575 35 H 6.797061 8.064142 8.390537 7.529061 6.155347 36 H 2.933264 4.254297 5.276080 5.284466 4.287083 37 H 1.085478 2.134149 3.389808 3.870904 3.400428 38 H 2.148725 1.084827 2.155052 3.404418 3.871744 39 H 3.870552 3.404785 2.154416 1.084849 2.148795 40 H 3.393089 3.871273 3.396397 2.145418 1.084336 41 H 8.258591 9.048248 8.672601 7.400012 6.420456 42 H 11.903641 12.898403 12.733836 11.531337 10.414188 43 H 11.011581 12.169568 12.280153 11.238690 9.978297 44 H 7.040177 8.188912 8.494842 7.714780 6.486306 45 H 5.352148 6.446449 6.739409 6.015356 4.828251 46 H 6.441356 7.424638 7.300482 6.139771 4.911902 47 H 6.796943 7.949391 8.099231 7.128052 5.817943 48 H 7.831954 8.930502 8.926214 7.808764 6.529272 26 27 28 29 30 26 C 0.000000 27 C 1.393971 0.000000 28 C 2.407479 1.386404 0.000000 29 C 2.822840 2.428171 1.386446 0.000000 30 C 2.442106 2.787228 2.384887 1.390763 0.000000 31 C 1.395187 2.381252 2.725469 2.394184 1.384443 32 H 5.611150 5.560156 6.390734 7.185698 7.225662 33 H 3.025362 3.438884 3.827327 3.878872 3.505673 34 H 3.193742 3.607706 4.993589 5.873772 5.631569 35 H 2.748992 4.031456 4.988189 5.038093 4.081710 36 H 7.280641 8.309317 9.596953 10.010476 9.180868 37 H 8.314837 9.137386 10.505920 11.136306 10.479742 38 H 10.029693 10.623243 12.008880 12.824295 12.346038 39 H 8.121816 8.175822 9.468006 10.592423 10.558456 40 H 5.868566 6.119243 7.467343 8.466297 8.293193 41 H 2.144734 1.082705 2.149710 3.405268 3.869831 42 H 3.906595 3.402540 2.144764 1.084043 2.166085 43 H 3.408506 3.871018 3.383735 2.166645 1.084405 44 H 2.715373 3.948817 4.877196 4.928699 4.004530 45 H 3.453046 4.474047 5.692983 6.109559 5.407988 46 H 3.322201 3.669993 4.771124 5.480125 5.254115 47 H 4.008781 4.737770 5.665753 5.992543 5.434431 48 H 2.662399 3.192050 3.949772 4.272430 3.887379 31 32 33 34 35 31 C 0.000000 32 H 6.490602 0.000000 33 H 3.052173 4.158291 0.000000 34 H 4.430717 4.822377 4.808109 0.000000 35 H 2.807542 7.106738 4.793341 3.518986 0.000000 36 H 7.816855 8.631907 8.543858 5.258348 5.204830 37 H 9.100140 8.215310 9.227611 5.649190 6.812118 38 H 10.996800 8.904282 10.812681 7.019732 8.936610 39 H 9.408024 7.081708 9.301420 4.984634 8.066330 40 H 7.091909 6.215705 7.405938 2.731449 5.606553 41 H 3.368348 5.172856 3.973169 3.164609 4.516580 42 H 3.389504 7.965406 4.643306 6.927122 6.047193 43 H 2.133473 8.032010 4.069435 6.551293 4.550234 44 H 2.775188 5.156266 2.734520 3.611927 2.594770 45 H 4.087975 4.572735 3.812832 2.518232 3.038809 46 H 4.258895 7.272964 6.122187 2.676390 3.059561 47 H 4.440147 8.507153 6.783104 3.933832 2.523653 48 H 3.087007 7.800652 5.644941 3.769914 2.476772 36 37 38 39 40 36 H 0.000000 37 H 2.313672 0.000000 38 H 4.718790 2.461861 0.000000 39 H 6.299294 4.955677 4.297984 0.000000 40 H 4.754535 4.294939 4.956061 2.478388 0.000000 41 H 8.218142 8.812404 10.093395 7.336028 5.439536 42 H 11.075738 12.220249 13.896802 11.572473 9.489802 43 H 9.680680 11.114244 13.085604 11.515969 9.207622 44 H 6.009787 7.058513 8.999866 8.226112 6.039603 45 H 4.786956 5.462599 7.270592 6.585828 4.512212 46 H 5.816220 6.879780 8.452592 6.364876 4.026456 47 H 5.399130 6.987055 8.883149 7.543802 5.151992 48 H 6.713341 8.115231 9.923443 8.071594 5.684189 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953659 2.529257 0.000000 44 H 4.433339 5.925660 4.483993 0.000000 45 H 4.548291 7.165894 6.054900 1.776256 0.000000 46 H 3.505710 6.442988 6.090459 4.754879 4.373851 47 H 4.904044 6.914493 6.016860 4.936813 4.823158 48 H 3.546327 5.176226 4.590475 4.427790 4.729055 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773247 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340527 0.0735349 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5003036616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4628884981 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000042 -0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 0.000002140 -0.000002985 2 9 -0.000001443 -0.000000986 0.000001989 3 9 0.000000028 0.000001502 0.000000896 4 8 -0.000001403 0.000000988 0.000001196 5 7 -0.000001676 0.000004194 -0.000001904 6 7 0.000001622 -0.000004136 -0.000001176 7 7 -0.000004383 -0.000000566 -0.000002941 8 7 -0.000008296 -0.000000362 0.000001275 9 7 0.000002119 0.000000914 0.000000624 10 6 0.000001687 0.000001670 0.000007017 11 6 -0.000001554 0.000002214 -0.000000765 12 6 -0.000002722 -0.000002107 0.000001677 13 6 0.000002990 0.000000303 0.000003907 14 6 0.000000347 0.000003296 -0.000003531 15 6 0.000000192 0.000000220 -0.000001773 16 6 0.000005221 -0.000001277 0.000000208 17 6 -0.000000540 -0.000005085 0.000003596 18 6 0.000004391 0.000002719 -0.000002217 19 6 -0.000005994 -0.000000105 -0.000001418 20 6 -0.000001328 0.000000233 0.000000948 21 6 0.000000915 -0.000000757 -0.000001330 22 6 0.000000071 -0.000000109 -0.000001260 23 6 0.000001771 0.000000461 0.000000901 24 6 0.000000346 0.000000108 0.000001032 25 6 -0.000000960 -0.000000813 0.000000202 26 6 0.000001188 -0.000002311 -0.000000019 27 6 -0.000000583 0.000001884 -0.000001495 28 6 -0.000000526 -0.000000269 0.000001333 29 6 0.000003343 0.000000742 -0.000000091 30 6 0.000000934 0.000000473 -0.000000522 31 6 0.000000998 -0.000003515 0.000000612 32 1 0.000000907 0.000000471 0.000001909 33 1 0.000000312 -0.000001428 0.000001293 34 1 -0.000000816 0.000002091 -0.000003062 35 1 -0.000000023 -0.000000506 -0.000000986 36 1 -0.000000270 -0.000001271 -0.000000522 37 1 0.000000053 -0.000001360 -0.000000049 38 1 -0.000000289 -0.000000499 -0.000000510 39 1 -0.000000090 0.000000830 0.000000255 40 1 0.000000711 0.000000284 0.000000564 41 1 -0.000000241 0.000000875 0.000000218 42 1 -0.000000021 0.000000163 0.000000504 43 1 -0.000000008 -0.000000390 0.000000167 44 1 -0.000000524 -0.000000952 0.000000368 45 1 -0.000000053 0.000001383 -0.000002479 46 1 0.000001453 -0.000000133 0.000000158 47 1 0.000000600 -0.000000515 -0.000000308 48 1 0.000001151 -0.000000710 -0.000001507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008296 RMS 0.000001951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006172 RMS 0.000001366 Search for a local minimum. Step number 95 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= 1.24D-09 DEPred=-1.18D-11 R=-1.05D+02 Trust test=-1.05D+02 RLast= 3.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00001 0.00053 0.00210 0.00248 0.00340 Eigenvalues --- 0.00478 0.00544 0.00814 0.01118 0.01233 Eigenvalues --- 0.01412 0.01677 0.01794 0.01841 0.02020 Eigenvalues --- 0.02045 0.02073 0.02120 0.02132 0.02173 Eigenvalues --- 0.02179 0.02200 0.02206 0.02215 0.02228 Eigenvalues --- 0.02238 0.02255 0.02292 0.02298 0.02388 Eigenvalues --- 0.02498 0.02707 0.03047 0.03666 0.04254 Eigenvalues --- 0.04521 0.04671 0.04919 0.05061 0.05385 Eigenvalues --- 0.05556 0.05593 0.05788 0.06155 0.06319 Eigenvalues --- 0.07730 0.08013 0.08299 0.09198 0.11004 Eigenvalues --- 0.12059 0.13589 0.13915 0.14825 0.14872 Eigenvalues --- 0.15368 0.15640 0.15683 0.15817 0.15899 Eigenvalues --- 0.15954 0.15974 0.16016 0.16268 0.17096 Eigenvalues --- 0.17305 0.18852 0.19439 0.19645 0.20240 Eigenvalues --- 0.20812 0.21997 0.22125 0.22524 0.22651 Eigenvalues --- 0.22854 0.23181 0.23469 0.23697 0.24410 Eigenvalues --- 0.24587 0.24779 0.25013 0.25683 0.25844 Eigenvalues --- 0.27088 0.28213 0.28602 0.29263 0.30341 Eigenvalues --- 0.30956 0.33016 0.33410 0.33846 0.33949 Eigenvalues --- 0.34378 0.34577 0.34765 0.34892 0.35149 Eigenvalues --- 0.35248 0.35425 0.35496 0.35523 0.35615 Eigenvalues --- 0.35958 0.36009 0.36366 0.36908 0.37363 Eigenvalues --- 0.38253 0.39079 0.39950 0.40691 0.41034 Eigenvalues --- 0.42124 0.42964 0.45103 0.45416 0.45708 Eigenvalues --- 0.46068 0.46362 0.47318 0.47594 0.47712 Eigenvalues --- 0.48149 0.48801 0.50574 0.50998 0.51764 Eigenvalues --- 0.52002 0.52824 0.55415 0.57223 0.59948 Eigenvalues --- 0.61329 0.66598 1.23889 Eigenvalue 1 is 5.87D-06 Eigenvector: D73 D74 D75 D76 D50 1 0.34020 0.30708 0.30012 0.26700 0.19652 D19 D16 D68 D51 D52 1 0.19520 0.18820 -0.18065 0.17008 0.16033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.58523991D-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=T Rises=F RFO-DIIS coefs: 0.01614 0.98386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 0.00000 3.28327 R2 3.24199 0.00000 0.00002 -0.00000 0.00001 3.24201 R3 2.56031 0.00000 0.00001 -0.00000 0.00001 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 0.00000 -0.00001 2.64241 R6 1.84000 -0.00000 -0.00001 0.00001 -0.00000 1.84000 R7 2.54705 0.00000 0.00001 0.00000 0.00001 2.54706 R8 2.54725 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56540 0.00000 0.00001 -0.00001 0.00000 2.56540 R12 2.48961 -0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 -0.00001 0.00000 -0.00001 2.46129 R14 2.60128 -0.00000 -0.00001 0.00000 -0.00001 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00001 2.06302 R21 2.95280 -0.00000 -0.00001 -0.00001 -0.00001 2.95278 R22 2.87475 -0.00000 -0.00001 -0.00000 -0.00001 2.87474 R23 2.89423 0.00000 0.00000 -0.00001 -0.00000 2.89423 R24 2.83682 0.00000 0.00001 -0.00000 0.00000 2.83683 R25 2.06722 0.00000 -0.00000 -0.00000 -0.00001 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00001 2.77410 R32 2.70177 -0.00000 -0.00001 0.00000 -0.00001 2.70176 R33 2.64776 -0.00000 -0.00000 0.00000 -0.00000 2.64776 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64785 R38 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56255 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 -0.00001 -0.00002 1.86337 A3 1.91553 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10023 -0.00000 -0.00001 0.00001 -0.00000 2.10023 A5 2.26390 0.00000 0.00000 -0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00001 -0.00000 0.00000 1.78416 A8 1.96238 0.00000 0.00002 -0.00001 0.00001 1.96239 A9 2.01406 -0.00000 -0.00001 0.00000 -0.00001 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00001 -0.00000 -0.00001 2.14417 A14 2.21156 0.00000 0.00001 -0.00000 0.00001 2.21156 A15 1.95210 -0.00000 -0.00001 -0.00000 -0.00002 1.95209 A16 1.91235 0.00000 0.00001 0.00000 0.00001 1.91236 A17 1.85490 0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A19 1.91589 0.00000 0.00001 -0.00002 -0.00001 1.91588 A20 1.90000 -0.00000 -0.00001 0.00001 0.00000 1.90000 A21 1.92009 -0.00000 0.00000 -0.00001 -0.00001 1.92008 A22 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86848 0.00000 0.00000 -0.00000 0.00000 1.86848 A24 1.91609 0.00000 0.00001 0.00001 0.00002 1.91611 A25 1.90544 0.00000 -0.00000 0.00000 0.00000 1.90544 A26 1.92636 -0.00000 -0.00001 -0.00001 -0.00002 1.92633 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00001 1.93709 A28 1.92199 -0.00000 -0.00001 -0.00000 -0.00001 1.92198 A29 1.88709 0.00000 0.00001 -0.00001 0.00000 1.88709 A30 1.91513 0.00000 -0.00000 0.00000 0.00000 1.91513 A31 1.90900 -0.00000 0.00000 0.00001 0.00001 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00001 1.89275 A33 1.91515 -0.00000 -0.00001 -0.00001 -0.00001 1.91513 A34 1.93202 -0.00000 -0.00000 0.00001 0.00000 1.93202 A35 1.92706 0.00000 0.00001 -0.00001 0.00000 1.92706 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00001 0.00001 1.89408 A39 1.98237 -0.00000 -0.00001 0.00000 -0.00000 1.98237 A40 2.14003 0.00000 0.00001 0.00000 0.00001 2.14004 A41 2.16073 0.00000 0.00000 -0.00001 -0.00001 2.16073 A42 1.92788 -0.00000 -0.00001 0.00000 -0.00001 1.92787 A43 2.11160 0.00000 0.00000 0.00001 0.00001 2.11161 A44 2.24339 0.00000 0.00001 -0.00001 -0.00001 2.24338 A45 1.98950 -0.00000 -0.00000 0.00000 0.00000 1.98950 A46 2.08477 0.00000 0.00000 -0.00001 -0.00001 2.08477 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20884 A48 2.11807 0.00000 0.00001 -0.00001 0.00000 2.11807 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07455 -0.00000 -0.00001 0.00001 0.00000 2.07455 A51 2.10877 0.00000 0.00000 -0.00001 -0.00000 2.10877 A52 2.09635 0.00000 0.00001 -0.00001 -0.00000 2.09635 A53 2.07785 -0.00000 -0.00001 0.00001 0.00000 2.07786 A54 2.09212 0.00000 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0.00001 -0.00160 D115 -0.00106 -0.00000 -0.00001 -0.00000 -0.00001 -0.00107 D116 3.13832 0.00000 0.00001 -0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00045 D118 3.14119 0.00000 0.00001 -0.00000 0.00001 3.14120 D119 -3.13981 -0.00000 -0.00001 0.00001 -0.00000 -3.13981 D120 0.00185 -0.00000 -0.00001 -0.00000 -0.00001 0.00184 D121 3.13382 0.00000 -0.00002 -0.00000 -0.00002 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00784 -0.00000 -0.00002 0.00000 -0.00002 -0.00785 D124 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000800 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-1.288835D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989619 7.932582 6.655141 2 9 0 -2.048531 10.786250 2.831781 3 9 0 2.369600 9.510229 -0.033276 4 8 0 1.063254 8.401835 4.432431 5 7 0 1.116188 11.122746 5.115095 6 7 0 2.082070 10.826685 6.007343 7 7 0 2.796673 12.409127 4.554868 8 7 0 -0.504018 7.371628 6.474147 9 7 0 3.790370 4.335571 11.992577 10 6 0 3.063948 11.625281 5.630552 11 6 0 1.562665 12.059047 4.254310 12 6 0 -0.124536 10.393449 5.118225 13 6 0 -0.076268 9.167851 4.167940 14 6 0 -1.366556 8.305707 4.350737 15 6 0 -1.345543 7.084234 3.427029 16 6 0 -1.491329 7.859225 5.778546 17 6 0 -2.204480 7.261965 8.025213 18 6 0 -0.879888 7.033809 7.754559 19 6 0 3.001874 4.798122 11.275762 20 6 0 0.115768 6.469332 8.673816 21 6 0 -0.119534 6.405102 10.053554 22 6 0 0.820922 5.856590 10.908802 23 6 0 2.028337 5.364841 10.395349 24 6 0 2.278076 5.434420 9.019384 25 6 0 1.328954 5.981774 8.171389 26 6 0 0.036575 9.654012 2.730892 27 6 0 1.163753 9.344328 1.971474 28 6 0 1.277949 9.822063 0.675000 29 6 0 0.301283 10.612636 0.089041 30 6 0 -0.827857 10.929849 0.836462 31 6 0 -0.939456 10.449631 2.130145 32 1 0 4.007972 11.647010 6.157441 33 1 0 0.960321 12.445395 3.443433 34 1 0 0.944305 8.018580 5.319577 35 1 0 -2.230679 8.930520 4.106677 36 1 0 -2.751834 7.052471 8.932845 37 1 0 -1.038824 6.806358 10.468476 38 1 0 0.634388 5.813008 11.976582 39 1 0 3.214976 5.056795 8.623764 40 1 0 1.516895 6.032094 7.104650 41 1 0 1.949483 8.739882 2.406817 42 1 0 0.429773 10.968860 -0.926705 43 1 0 -1.624495 11.544386 0.431933 44 1 0 -0.941849 11.060886 4.837194 45 1 0 -0.279902 10.058317 6.145537 46 1 0 -0.449780 6.490505 3.621275 47 1 0 -2.227577 6.459907 3.591978 48 1 0 -1.333175 7.398116 2.380203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862833 0.000000 3 F 8.714651 5.418179 0.000000 4 O 4.646119 4.234468 4.783055 0.000000 5 N 5.422780 3.916912 5.538680 2.805742 0.000000 6 N 5.875161 5.210345 6.189088 3.065654 1.347845 7 N 7.611293 5.392473 5.443994 4.367852 2.189215 8 N 2.554534 5.226088 7.428180 2.772413 4.306156 9 N 9.348527 12.634247 13.168782 9.007079 10.025804 10 C 7.164600 5.888509 6.085599 3.978552 2.076537 11 C 6.596590 4.084647 5.052822 3.695449 1.347944 12 C 4.077582 3.013947 5.791266 2.418200 1.439194 13 C 4.024882 2.879993 4.873368 1.398301 2.478037 14 C 2.843208 2.987542 5.884668 2.433083 3.831967 15 C 3.720671 3.814896 5.626851 2.923902 5.021878 16 C 1.737433 4.190629 7.170068 2.938086 4.229643 17 C 1.715595 6.278267 9.534997 4.988535 5.865258 18 C 2.543124 6.299229 8.794443 4.084585 5.260276 19 C 8.189808 11.518032 12.267765 7.973467 9.028316 20 C 3.982409 7.579535 9.494223 4.756222 5.943029 21 C 4.703169 8.664265 10.843512 6.081361 6.940573 22 C 6.076479 9.888052 11.639440 6.962785 7.834961 23 C 6.764787 10.159729 11.227508 6.760999 7.865530 24 C 6.291190 9.254623 9.928306 5.596559 6.996463 25 C 4.975413 7.937367 8.991634 4.461737 5.984629 26 C 5.246037 2.374828 3.619987 2.348883 3.001194 27 C 6.417185 3.624643 2.345339 2.637177 3.612116 28 C 7.585800 4.080053 1.338132 4.022614 4.629512 29 C 7.818338 3.615853 2.346955 4.932877 5.117177 30 C 6.893029 2.343494 3.604927 4.785201 4.703533 31 C 5.569048 1.354863 4.063585 3.674893 3.686283 32 H 7.937944 6.962912 6.750931 4.709372 3.118293 33 H 6.803130 3.489996 4.763273 4.164023 2.137323 34 H 4.155345 4.775583 5.736682 0.973685 3.115638 35 H 2.840166 2.258820 6.215935 3.351958 4.126049 36 H 2.453380 7.187400 10.614189 6.052224 6.789989 37 H 4.428940 8.670534 11.367281 6.587725 7.206522 38 H 6.778182 10.749817 12.685310 7.987500 8.689387 39 H 7.116363 9.699393 9.772005 5.778102 7.315150 40 H 4.911474 7.319266 7.985895 3.600307 5.480294 41 H 6.564657 4.511356 2.593066 2.236691 3.702323 42 H 8.854130 4.505725 2.586261 5.975889 6.082614 43 H 7.323730 2.552224 4.506330 5.753574 5.442530 44 H 4.157474 2.306914 6.090296 3.354822 2.077636 45 H 3.481525 3.826084 6.745220 2.735459 2.035654 46 H 4.211261 4.651100 5.515740 2.569130 5.112867 47 H 3.483166 4.396271 6.601589 3.912417 5.936557 48 H 4.615686 3.492149 4.898617 3.310886 5.229903 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340874 6.320965 0.000000 9 N 8.993102 11.022216 7.623153 0.000000 10 C 1.320534 1.357552 5.615657 9.702727 0.000000 11 C 2.204908 1.317447 5.583078 11.157756 2.082318 12 C 2.418127 3.593577 3.333757 9.963989 3.456345 13 C 3.285355 4.348491 2.954315 9.976309 4.247252 14 C 4.581779 5.849120 2.474944 10.037608 5.682153 15 C 5.693197 6.839917 3.174223 10.358636 6.702256 16 C 4.650522 6.370711 1.302458 8.884068 5.912329 17 C 5.929043 7.971707 2.304214 7.761571 7.247708 18 C 5.119754 7.255975 1.376537 6.859489 6.414583 19 C 8.058899 10.155782 6.478403 1.161681 8.859026 20 C 5.473843 7.709355 2.456993 5.391642 6.673607 21 C 6.385083 8.648013 3.727486 4.830125 7.546375 22 C 7.093422 9.338726 4.870006 3.507947 8.134426 23 C 7.006371 9.182784 5.080929 2.591387 7.935294 24 C 6.179590 8.297432 4.239227 3.512033 7.101305 25 C 5.359426 7.519594 2.858690 4.834256 6.427692 26 C 4.036625 4.305309 4.417407 11.320583 4.632377 27 C 4.396468 4.328204 5.191057 11.506922 4.711936 28 C 5.485413 4.904365 6.542946 12.825809 5.567664 29 C 6.184118 5.421989 7.205708 13.902138 6.274242 30 C 5.934335 5.399262 6.674527 13.757595 6.213942 31 C 4.929955 4.865960 5.341729 12.530784 5.446306 32 H 2.098704 2.148559 6.223925 9.356992 1.081325 33 H 3.232983 2.146810 6.088730 12.118840 3.143457 34 H 3.106926 4.826277 1.961943 8.135943 4.194983 35 H 5.080136 6.129915 3.319100 10.934076 6.133271 36 H 6.794843 8.868280 3.346600 7.716472 8.101794 37 H 6.767919 9.004045 4.069424 5.634605 7.966195 38 H 7.928717 10.161993 5.831127 3.484723 8.941889 39 H 6.435897 8.413541 4.879571 3.492870 7.219912 40 H 4.950920 6.986113 2.505189 5.651434 5.987493 41 H 4.163666 4.335345 4.943173 10.708576 4.467665 42 H 7.129609 6.142006 8.281586 14.906441 7.096999 43 H 6.733418 6.106808 7.428038 14.660705 7.000978 44 H 3.250875 3.984220 4.059796 10.900609 4.122423 45 H 2.487649 4.185911 2.715973 9.138096 3.728528 46 H 5.559321 6.814774 2.986336 9.628151 6.538303 47 H 6.593618 7.846239 3.479768 10.549812 7.670535 48 H 6.047738 6.847996 4.177150 11.314929 6.911468 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324541 1.551600 0.000000 14 C 4.762058 2.547610 1.562546 0.000000 15 C 5.821583 3.911765 2.549798 1.531560 0.000000 16 C 5.411902 2.954055 2.511763 1.501183 2.480221 17 C 7.170989 4.752151 4.800025 3.910663 4.681096 18 C 6.593241 4.336819 4.250150 3.666139 4.352803 19 C 10.202604 8.888047 8.893290 8.907429 9.258992 20 C 7.271208 5.300818 5.255644 4.925299 5.481086 21 C 8.272129 6.345424 6.501931 6.139176 6.773120 22 C 9.127043 7.416721 7.563637 7.334265 7.885277 23 C 9.096241 7.600645 7.594266 7.530693 7.930754 24 C 8.191668 6.751559 6.558807 6.582089 6.864906 25 C 7.234043 5.558536 5.305971 5.221477 5.556734 26 C 3.230161 2.504413 1.521247 2.531917 2.999770 27 C 3.569337 3.558425 2.528490 3.625202 3.677394 28 C 4.230440 4.694220 3.802963 4.775331 4.685305 29 C 4.586137 5.051937 4.343659 5.125004 5.128725 30 C 4.321038 4.372172 3.842951 4.418874 4.665596 31 C 3.655531 3.097721 2.557472 3.116064 3.629423 32 H 3.125893 4.441734 5.175457 6.581340 7.545475 33 H 1.081482 2.862224 3.513079 4.834726 5.836037 34 H 4.224043 2.612081 1.920588 2.522137 3.114184 35 H 4.919241 2.756670 2.168310 1.093922 2.157350 36 H 8.097493 5.711055 5.859847 4.948263 5.682664 37 H 8.542502 6.506022 6.797052 6.307312 7.053600 38 H 9.975379 8.282117 8.528475 8.268666 8.867412 39 H 8.417469 7.205624 6.898364 7.057239 7.205198 40 H 6.667135 5.065727 4.582074 4.589950 4.777598 41 H 3.818340 3.793096 2.718158 3.868262 3.826120 42 H 5.414321 6.097503 5.427257 6.178234 6.098939 43 H 5.003342 5.053303 4.690702 5.090442 5.379719 44 H 2.758381 1.091994 2.186484 2.829846 4.238549 45 H 3.312810 1.091706 2.178367 2.733819 4.167859 46 H 5.954774 4.192806 2.757995 2.160452 1.092079 47 H 6.793746 4.714336 3.506112 2.173488 1.093150 48 H 5.798486 4.234335 2.812078 2.169756 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431629 0.000000 18 C 2.227061 1.371077 0.000000 19 C 7.731663 6.613827 5.697827 0.000000 20 C 3.591261 2.536239 1.467991 4.229973 0.000000 21 C 4.719321 3.032389 2.501757 3.717440 1.401132 22 C 5.972987 4.409447 3.771981 2.451850 2.422366 23 C 6.318614 5.208971 4.268138 1.429709 2.800268 24 C 5.530925 4.941823 3.759064 2.453569 2.421990 25 C 4.147833 3.761039 2.481835 3.719788 1.400701 26 C 3.852784 6.226881 5.739565 10.265840 6.742908 27 C 4.873273 7.233878 6.554315 10.517435 7.367853 28 C 6.129259 8.526843 7.908905 11.856983 8.750573 29 C 6.570023 8.971548 8.541858 12.893583 9.534136 30 C 5.856033 8.186978 7.939893 12.698185 9.067015 31 C 4.508392 6.820068 6.580686 11.450587 7.731488 32 H 6.688287 7.830182 6.908226 8.609106 6.949082 33 H 5.700553 7.607669 7.159431 11.135263 7.986458 34 H 2.483619 4.219927 3.197905 7.076798 3.786497 35 H 2.118834 4.259072 4.327724 9.790409 5.694034 36 H 3.491322 1.080407 2.211987 6.608820 2.937736 37 H 4.827912 2.745153 2.728065 4.583880 2.160434 38 H 6.864498 5.076610 4.648533 2.669481 3.407050 39 H 6.172373 5.881457 4.629472 2.673092 3.406296 40 H 3.761166 4.025997 2.677757 4.596306 2.148631 41 H 4.897275 7.141850 6.286046 9.762334 6.913261 42 H 7.636809 10.040777 9.621029 13.913803 10.607278 43 H 6.494953 8.736900 8.632532 13.583225 9.834294 44 H 3.382116 5.117569 4.973150 9.809706 6.076232 45 H 2.537370 3.880305 3.478015 8.047291 4.407898 46 H 2.758992 4.802999 4.190968 8.565585 5.084138 47 H 2.698375 4.505264 4.412789 9.441886 5.596108 48 H 3.433128 5.713480 5.405728 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401180 0.000000 24 C 2.785725 2.423103 1.400176 0.000000 25 C 2.412440 2.786969 2.411585 1.385469 0.000000 26 C 8.012563 9.050625 9.005999 7.897747 6.689886 27 C 8.695165 9.599879 9.356575 8.136469 7.054998 28 C 10.078981 10.984741 10.719846 9.480527 8.422960 29 C 10.824600 11.830352 11.693676 10.510597 9.371517 30 C 10.292223 11.397739 11.423637 10.334736 9.106944 31 C 8.933695 10.062791 10.147733 9.108593 7.848825 32 H 7.726163 8.140127 7.832270 7.055460 6.582402 33 H 9.019143 9.958088 9.980183 9.054362 8.016723 34 H 5.113277 5.994068 5.829316 4.705889 3.525530 35 H 6.797060 8.064132 8.390512 7.529029 6.155321 36 H 2.933272 4.254306 5.276083 5.284466 4.287078 37 H 1.085477 2.134150 3.389808 3.870905 3.400429 38 H 2.148723 1.084826 2.155051 3.404418 3.871743 39 H 3.870553 3.404786 2.154418 1.084848 2.148792 40 H 3.393091 3.871273 3.396396 2.145418 1.084337 41 H 8.258609 9.048247 8.672587 7.400006 6.420475 42 H 11.903601 12.898353 12.733788 11.531302 10.414166 43 H 11.011483 12.169465 12.280050 11.238597 9.978211 44 H 7.040096 8.188802 8.494706 7.714645 6.486200 45 H 5.352036 6.446317 6.739257 6.015203 4.828114 46 H 6.441317 7.424593 7.300429 6.139714 4.911846 47 H 6.796971 7.949417 8.099249 7.128061 5.817948 48 H 7.831943 8.930478 8.926172 7.808711 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386404 0.000000 29 C 2.822837 2.428171 1.386446 0.000000 30 C 2.442103 2.787228 2.384886 1.390763 0.000000 31 C 1.395185 2.381251 2.725468 2.394183 1.384442 32 H 5.611173 5.560058 6.390666 7.185746 7.225814 33 H 3.025365 3.438700 3.827137 3.878824 3.505818 34 H 3.193729 3.607708 4.993592 5.873765 5.631551 35 H 2.748939 4.031438 4.988158 5.038030 4.081609 36 H 7.280623 8.309339 9.596968 10.010453 9.180804 37 H 8.314795 9.137378 10.505907 11.136261 10.479665 38 H 10.029630 10.623212 12.008848 12.824235 12.345950 39 H 8.121734 8.175782 9.467982 10.592378 10.558377 40 H 5.868508 6.119240 7.467352 8.466277 8.293132 41 H 2.144732 1.082706 2.149712 3.405269 3.869831 42 H 3.906590 3.402539 2.144763 1.084041 2.166082 43 H 3.408501 3.871017 3.383735 2.166646 1.084404 44 H 2.715348 3.948731 4.877093 4.928616 4.004500 45 H 3.453030 4.474005 5.692933 6.109517 5.407967 46 H 3.322214 3.670101 4.771254 5.480214 5.254132 47 H 4.008761 4.737830 5.665824 5.992567 5.434378 48 H 2.662380 3.192092 3.949836 4.272472 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490753 0.000000 33 H 3.052368 4.158297 0.000000 34 H 4.430693 4.822196 4.808000 0.000000 35 H 2.807425 7.106737 4.793404 3.518990 0.000000 36 H 7.816786 8.631780 8.543850 5.258376 5.204861 37 H 9.100059 8.215052 9.227489 5.649198 6.812127 38 H 10.996707 8.903878 10.812466 7.019708 8.936605 39 H 9.407926 7.081138 9.301113 4.984552 8.066286 40 H 7.091825 6.215299 7.405721 2.731386 5.606516 41 H 3.368347 5.172615 3.972888 3.164622 4.516594 42 H 3.389501 7.965458 4.643247 6.927116 6.047129 43 H 2.133470 8.032226 4.069671 6.551268 4.550110 44 H 2.775203 5.156289 2.734536 3.611911 2.594841 45 H 4.087972 4.572739 3.812829 2.518217 3.038817 46 H 4.258865 7.272773 6.122151 2.676325 3.059557 47 H 4.440057 8.507038 6.783128 3.933814 2.523658 48 H 3.086954 7.800543 5.644963 3.769856 2.476789 36 37 38 39 40 36 H 0.000000 37 H 2.313685 0.000000 38 H 4.718803 2.461862 0.000000 39 H 6.299292 4.955678 4.297985 0.000000 40 H 4.754525 4.294940 4.956061 2.478386 0.000000 41 H 8.218198 8.812425 10.093387 7.336009 5.439566 42 H 11.075715 12.220203 13.896744 11.572438 9.489792 43 H 9.680584 11.114141 13.085495 11.515876 9.207543 44 H 6.009809 7.058453 8.999756 8.225960 6.039497 45 H 4.786925 5.462509 7.270464 6.585665 4.512077 46 H 5.816187 6.879746 8.452548 6.364813 4.026394 47 H 5.399151 6.987087 8.883180 7.543803 5.151985 48 H 6.713359 8.115232 9.923425 8.071525 5.684128 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953659 2.529258 0.000000 44 H 4.433237 5.925567 4.483983 0.000000 45 H 4.548236 7.165845 6.054883 1.776255 0.000000 46 H 3.505862 6.443089 6.090450 4.754890 4.373790 47 H 4.904153 6.914525 6.016770 4.936868 4.823137 48 H 3.546391 5.176276 4.590444 4.427846 4.729037 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773248 1.774427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340548 0.0735376 0.0657714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5144754155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4770598802 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000098 -0.000002 0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000349 -0.000001133 -0.000001365 2 9 0.000000911 0.000000274 0.000000883 3 9 0.000000281 0.000001263 0.000000490 4 8 -0.000001766 -0.000001478 0.000002531 5 7 0.000000609 0.000002855 -0.000000211 6 7 -0.000000796 -0.000000890 -0.000000600 7 7 -0.000003727 0.000000332 -0.000001710 8 7 -0.000004025 -0.000001513 -0.000000033 9 7 -0.000000709 -0.000000417 -0.000000046 10 6 -0.000002179 0.000000024 0.000003501 11 6 -0.000000329 0.000000457 -0.000000247 12 6 0.000000624 -0.000000953 0.000001816 13 6 0.000001256 -0.000000625 -0.000001388 14 6 0.000000165 0.000001760 0.000001302 15 6 0.000001520 -0.000000782 -0.000000766 16 6 0.000002375 -0.000001195 0.000000014 17 6 0.000000684 -0.000001291 0.000000866 18 6 0.000001985 0.000001028 -0.000002777 19 6 0.000000622 0.000001655 0.000000934 20 6 -0.000000431 0.000000190 0.000001153 21 6 0.000001073 -0.000001160 -0.000002094 22 6 -0.000000968 0.000000336 -0.000000938 23 6 -0.000000303 -0.000000892 -0.000000005 24 6 -0.000000241 -0.000000145 0.000000501 25 6 -0.000000997 0.000000215 0.000000476 26 6 0.000001953 0.000000103 -0.000000511 27 6 0.000000886 0.000002291 -0.000001337 28 6 0.000000182 -0.000000562 0.000001369 29 6 0.000001964 -0.000000317 -0.000000039 30 6 0.000000740 0.000000312 -0.000000215 31 6 0.000000380 -0.000000342 0.000000930 32 1 0.000000650 0.000000577 0.000001609 33 1 -0.000000148 0.000000259 0.000000973 34 1 0.000000758 0.000001399 -0.000001762 35 1 -0.000000937 -0.000001444 -0.000000172 36 1 -0.000001469 -0.000000735 -0.000000210 37 1 -0.000000005 -0.000001187 0.000000181 38 1 -0.000000170 -0.000000693 -0.000000064 39 1 0.000000421 0.000000437 0.000000575 40 1 0.000000518 0.000000017 0.000001004 41 1 -0.000000636 0.000000885 -0.000000398 42 1 0.000000463 0.000000666 -0.000000513 43 1 -0.000000236 0.000000059 -0.000000465 44 1 -0.000001248 -0.000000018 -0.000000454 45 1 -0.000000721 0.000001927 -0.000000631 46 1 0.000000189 -0.000000381 -0.000000740 47 1 0.000000678 -0.000000339 -0.000000732 48 1 0.000000503 -0.000000828 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004025 RMS 0.000001150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002732 RMS 0.000000832 Search for a local minimum. Step number 96 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= -5.61D-10 DEPred=-1.29D-09 R= 4.35D-01 Trust test= 4.35D-01 RLast= 3.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00002 0.00089 0.00217 0.00241 0.00362 Eigenvalues --- 0.00552 0.00606 0.00867 0.01095 0.01364 Eigenvalues --- 0.01652 0.01762 0.01839 0.01989 0.02012 Eigenvalues --- 0.02076 0.02098 0.02127 0.02149 0.02174 Eigenvalues --- 0.02180 0.02193 0.02209 0.02227 0.02235 Eigenvalues --- 0.02239 0.02278 0.02302 0.02344 0.02377 Eigenvalues --- 0.02452 0.02651 0.03233 0.04273 0.04426 Eigenvalues --- 0.04543 0.04717 0.04913 0.05337 0.05489 Eigenvalues --- 0.05591 0.05678 0.05957 0.06230 0.06372 Eigenvalues --- 0.07766 0.07985 0.08382 0.09358 0.11023 Eigenvalues --- 0.12153 0.13417 0.14118 0.14693 0.14879 Eigenvalues --- 0.15317 0.15603 0.15763 0.15823 0.15886 Eigenvalues --- 0.15924 0.15968 0.16008 0.16558 0.17066 Eigenvalues --- 0.17601 0.19430 0.19464 0.19846 0.20014 Eigenvalues --- 0.20861 0.21705 0.22061 0.22158 0.22627 Eigenvalues --- 0.22930 0.23226 0.23275 0.23811 0.24255 Eigenvalues --- 0.24569 0.24814 0.25003 0.25403 0.25798 Eigenvalues --- 0.26901 0.27820 0.28904 0.29144 0.30670 Eigenvalues --- 0.31779 0.32887 0.33560 0.33903 0.33923 Eigenvalues --- 0.34368 0.34511 0.34841 0.34922 0.35077 Eigenvalues --- 0.35281 0.35394 0.35453 0.35518 0.35562 Eigenvalues --- 0.35932 0.36015 0.36557 0.36759 0.37366 Eigenvalues --- 0.38247 0.38475 0.39416 0.40742 0.40913 Eigenvalues --- 0.41981 0.42980 0.44730 0.45357 0.45809 Eigenvalues --- 0.46203 0.46273 0.47187 0.47474 0.47676 Eigenvalues --- 0.47957 0.48851 0.50673 0.50921 0.51490 Eigenvalues --- 0.51853 0.53250 0.55193 0.57135 0.59270 Eigenvalues --- 0.60728 0.66563 1.23315 Eigenvalue 1 is 1.62D-05 Eigenvector: D75 D73 D76 D74 D16 1 0.42525 0.41940 0.40159 0.39574 0.21233 D15 D14 D13 D6 D9 1 0.19538 0.18134 0.12360 -0.10901 -0.10478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.82942165D-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=T Rises=F RFO-DIIS coefs: 0.01028 0.00804 0.98169 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.84000 -0.00000 -0.00001 -0.00000 -0.00001 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56540 0.00000 0.00001 -0.00000 0.00001 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00001 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95278 0.00000 0.00001 -0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00001 0.00000 0.00001 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00001 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64776 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-8.212131D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989580 7.932674 6.655193 2 9 0 -2.048453 10.786319 2.831785 3 9 0 2.369588 9.510060 -0.033303 4 8 0 1.063268 8.401869 4.432475 5 7 0 1.116149 11.122845 5.115049 6 7 0 2.082055 10.826812 6.007279 7 7 0 2.796575 12.409289 4.554803 8 7 0 -0.504005 7.371625 6.474173 9 7 0 3.790327 4.335373 11.992554 10 6 0 3.063896 11.625449 5.630483 11 6 0 1.562577 12.059165 4.254261 12 6 0 -0.124549 10.393507 5.118204 13 6 0 -0.076249 9.167879 4.167955 14 6 0 -1.366537 8.305733 4.350765 15 6 0 -1.345531 7.084247 3.427067 16 6 0 -1.491302 7.859258 5.778580 17 6 0 -2.204449 7.262040 8.025263 18 6 0 -0.879868 7.033831 7.754592 19 6 0 3.001849 4.797976 11.275753 20 6 0 0.115776 6.469310 8.673839 21 6 0 -0.119552 6.404985 10.053568 22 6 0 0.820891 5.856436 10.908803 23 6 0 2.028325 5.364733 10.395352 24 6 0 2.278090 5.434397 9.019396 25 6 0 1.328979 5.981793 8.171414 26 6 0 0.036609 9.654005 2.730895 27 6 0 1.163765 9.344264 1.971469 28 6 0 1.277959 9.821952 0.674980 29 6 0 0.301313 10.612540 0.089008 30 6 0 -0.827805 10.929817 0.836438 31 6 0 -0.939401 10.449642 2.130139 32 1 0 4.007930 11.647207 6.157358 33 1 0 0.960206 12.445499 3.443398 34 1 0 0.944316 8.018632 5.319625 35 1 0 -2.230670 8.930534 4.106705 36 1 0 -2.751809 7.052582 8.932900 37 1 0 -1.038858 6.806189 10.468504 38 1 0 0.634332 5.812782 11.976575 39 1 0 3.215002 5.056808 8.623773 40 1 0 1.516947 6.032178 7.104684 41 1 0 1.949476 8.739796 2.406814 42 1 0 0.429796 10.968726 -0.926753 43 1 0 -1.624429 11.544367 0.431901 44 1 0 -0.941879 11.060911 4.837143 45 1 0 -0.279915 10.058419 6.145529 46 1 0 -0.449776 6.490508 3.621317 47 1 0 -2.227572 6.459932 3.592027 48 1 0 -1.333167 7.398112 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862866 0.000000 3 F 8.714633 5.418178 0.000000 4 O 4.646095 4.234455 4.783067 0.000000 5 N 5.422753 3.916791 5.538748 2.805782 0.000000 6 N 5.875143 5.210230 6.189115 3.065661 1.347844 7 N 7.611262 5.392320 5.444132 4.367920 2.189211 8 N 2.554530 5.226131 7.428169 2.772414 4.306248 9 N 9.348536 12.634308 13.168794 9.007111 10.026020 10 C 7.164579 5.888375 6.085673 3.978593 2.076536 11 C 6.596556 4.084496 5.052961 3.695522 1.347943 12 C 4.077554 3.013871 5.791306 2.418213 1.439193 13 C 4.024871 2.879980 4.873375 1.398299 2.478043 14 C 2.843208 2.987578 5.884649 2.433078 3.831969 15 C 3.720688 3.814944 5.626797 2.923916 5.021895 16 C 1.737434 4.190668 7.170049 2.938069 4.229666 17 C 1.715596 6.278303 9.534983 4.988518 5.865282 18 C 2.543125 6.299269 8.794429 4.084576 5.260352 19 C 8.189818 11.518090 12.267772 7.973494 9.028516 20 C 3.982412 7.579581 9.494217 4.756227 5.943157 21 C 4.703173 8.664346 10.843536 6.081389 6.940758 22 C 6.076483 9.888129 11.639464 6.962816 7.835166 23 C 6.764797 10.159787 11.227513 6.761023 7.865718 24 C 6.291199 9.254651 9.928281 5.596564 6.996604 25 C 4.975421 7.937390 8.991603 4.461730 5.984737 26 C 5.246038 2.374825 3.619987 2.348882 3.001182 27 C 6.417176 3.624639 2.345338 2.637188 3.612162 28 C 7.585791 4.080053 1.338131 4.022623 4.629549 29 C 7.818341 3.615857 2.346952 4.932884 5.117173 30 C 6.893044 2.343498 3.604925 4.785201 4.703481 31 C 5.569065 1.354864 4.063583 3.674888 3.686215 32 H 7.937931 6.962782 6.750988 4.709403 3.118294 33 H 6.803090 3.489839 4.763467 4.164113 2.137323 34 H 4.155319 4.775574 5.736689 0.973681 3.115689 35 H 2.840152 2.258886 6.215939 3.351960 4.126038 36 H 2.453374 7.187427 10.614175 6.052207 6.790002 37 H 4.428953 8.670652 11.367338 6.587775 7.206737 38 H 6.778185 10.749912 12.685352 7.987541 8.689618 39 H 7.116372 9.699401 9.771957 5.778095 7.315267 40 H 4.911488 7.319263 7.985833 3.600273 5.480345 41 H 6.564636 4.511351 2.593063 2.236707 3.702417 42 H 8.854132 4.505729 2.586262 5.975898 6.082615 43 H 7.323752 2.552230 4.506329 5.753573 5.442457 44 H 4.157434 2.306809 6.090337 3.354828 2.077630 45 H 3.481499 3.826024 6.745260 2.735480 2.035654 46 H 4.211277 4.651142 5.515683 2.569160 5.112916 47 H 3.483190 4.396326 6.601529 3.912428 5.936567 48 H 4.615704 3.492203 4.898560 3.310909 5.229914 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340969 6.321065 0.000000 9 N 8.993358 11.022513 7.623165 0.000000 10 C 1.320533 1.357555 5.615759 9.703033 0.000000 11 C 2.204910 1.317446 5.583171 11.158002 2.082321 12 C 2.418121 3.593572 3.333828 9.964132 3.456341 13 C 3.285338 4.348507 2.954343 9.976366 4.247252 14 C 4.581775 5.849128 2.474950 10.037626 5.682159 15 C 5.693208 6.839948 3.174209 10.358615 6.702283 16 C 4.650544 6.370737 1.302456 8.884078 5.912356 17 C 5.929078 7.971731 2.304213 7.761579 7.247742 18 C 5.119843 7.256061 1.376535 6.859498 6.414676 19 C 8.059137 10.156052 6.478415 1.161681 8.859306 20 C 5.473994 7.709506 2.456997 5.391649 6.673769 21 C 6.385302 8.648230 3.727501 4.830126 7.546606 22 C 7.093667 9.338979 4.870020 3.507948 8.134693 23 C 7.006595 9.183027 5.080941 2.591387 7.935549 24 C 6.179758 8.297622 4.239230 3.512034 7.101502 25 C 5.359553 7.519735 2.858687 4.834257 6.427839 26 C 4.036585 4.305304 4.417426 11.320626 4.632351 27 C 4.396472 4.328286 5.191060 11.506953 4.711973 28 C 5.485411 4.904440 6.542946 12.825835 5.567691 29 C 6.184083 5.421988 7.205720 13.902174 6.274217 30 C 5.934264 5.399185 6.674551 13.757643 6.213864 31 C 4.929875 4.865874 5.341759 12.530836 5.446221 32 H 2.098706 2.148565 6.224029 9.357339 1.081327 33 H 3.232983 2.146807 6.088818 12.119067 3.143459 34 H 3.106958 4.826353 1.961947 8.135979 4.195042 35 H 5.080123 6.129904 3.319107 10.934099 6.133262 36 H 6.794873 8.868292 3.346603 7.716492 8.101820 37 H 6.768163 9.004284 4.069455 5.634597 7.966448 38 H 7.928991 10.162278 5.831144 3.484723 8.942190 39 H 6.436035 8.413713 4.879567 3.492872 7.220087 40 H 4.950976 6.986193 2.505178 5.651431 5.987570 41 H 4.163719 4.335506 4.943164 10.708598 4.467769 42 H 7.129579 6.142013 8.281595 14.906476 7.096979 43 H 6.733332 6.106692 7.428067 14.660760 7.000874 44 H 3.250876 3.984203 4.059856 10.900759 4.122418 45 H 2.487658 4.185903 2.716079 9.138262 3.728529 46 H 5.559363 6.814849 2.986318 9.628120 6.538368 47 H 6.593630 7.846262 3.479745 10.549772 7.670561 48 H 6.047741 6.848023 4.177145 11.314912 6.911487 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324566 1.551603 0.000000 14 C 4.762066 2.547606 1.562548 0.000000 15 C 5.821610 3.911769 2.549806 1.531563 0.000000 16 C 5.411926 2.954070 2.511767 1.501186 2.480222 17 C 7.171007 4.752164 4.800029 3.910668 4.681106 18 C 6.593318 4.336874 4.250168 3.666145 4.352798 19 C 10.202829 8.888180 8.893342 8.907447 9.258975 20 C 7.271340 5.300907 5.255677 4.925309 5.481075 21 C 8.272320 6.345561 6.501992 6.139200 6.773103 22 C 9.127260 7.416866 7.563699 7.334286 7.885257 23 C 9.096447 7.600771 7.594315 7.530710 7.930739 24 C 8.191827 6.751647 6.558832 6.582096 6.864894 25 C 7.234163 5.558602 5.305986 5.221481 5.556729 26 C 3.230173 2.504412 1.521249 2.531923 2.999770 27 C 3.569437 3.558456 2.528498 3.625194 3.677365 28 C 4.230530 4.694246 3.802969 4.775320 4.685266 29 C 4.586157 5.051944 4.343663 5.125003 5.128702 30 C 4.320979 4.372152 3.842950 4.418885 4.665598 31 C 3.655456 3.097688 2.557468 3.116083 3.629441 32 H 3.125898 4.441732 5.175453 6.581346 7.545504 33 H 1.081481 2.862226 3.513121 4.834740 5.836070 34 H 4.224116 2.612102 1.920590 2.522134 3.114201 35 H 4.919231 2.756659 2.168320 1.093923 2.157349 36 H 8.097497 5.711058 5.859846 4.948265 5.682677 37 H 8.542719 6.506191 6.797140 6.307355 7.053594 38 H 9.975624 8.282282 8.528549 8.268692 8.867388 39 H 8.417610 7.205690 6.898373 7.057238 7.205187 40 H 6.667202 5.065749 4.582060 4.589946 4.777604 41 H 3.818502 3.793148 2.718167 3.868242 3.826072 42 H 5.414347 6.097514 5.427262 6.178231 6.098910 43 H 5.003245 5.053272 4.690699 5.090458 5.379728 44 H 2.758362 1.091995 2.186481 2.829824 4.238526 45 H 3.312802 1.091705 2.178380 2.733831 4.167885 46 H 5.954841 4.192833 2.758016 2.160460 1.092079 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234339 2.812092 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227062 1.371079 0.000000 19 C 7.731673 6.613837 5.697837 0.000000 20 C 3.591265 2.536241 1.467994 4.229980 0.000000 21 C 4.719336 3.032385 2.501763 3.717440 1.401131 22 C 5.973000 4.409445 3.771987 2.451850 2.422367 23 C 6.318625 5.208980 4.268148 1.429709 2.800275 24 C 5.530928 4.941835 3.759071 2.453570 2.421994 25 C 4.147833 3.761051 2.481839 3.719790 1.400701 26 C 3.852792 6.226890 5.739579 10.265879 6.742932 27 C 4.873266 7.233875 6.554315 10.517461 7.367864 28 C 6.129250 8.526839 7.908903 11.857003 8.750579 29 C 6.570027 8.971557 8.541869 12.893615 9.534154 30 C 5.856050 8.186998 7.939916 12.698229 9.067046 31 C 4.508415 6.820091 6.580713 11.450635 7.731523 32 H 6.688317 7.830224 6.908325 8.609421 6.949256 33 H 5.700576 7.607678 7.159498 11.135470 7.986577 34 H 2.483602 4.219909 3.197897 7.076830 3.786506 35 H 2.118835 4.259067 4.327728 9.790431 5.694045 36 H 3.491324 1.080408 2.211996 6.608842 2.937748 37 H 4.827945 2.745146 2.728080 4.583872 2.160437 38 H 6.864513 5.076603 4.648538 2.669479 3.407051 39 H 6.172370 5.881472 4.629476 2.673093 3.406299 40 H 3.761163 4.026018 2.677762 4.596303 2.148631 41 H 4.897255 7.141836 6.286034 9.762352 6.913260 42 H 7.636811 10.040784 9.621037 13.913833 10.607295 43 H 6.494977 8.736927 8.632561 13.583276 9.834331 44 H 3.382122 5.117578 4.973201 9.809844 6.076320 45 H 2.537404 3.880330 3.478097 8.047449 4.408018 46 H 2.758992 4.803007 4.190959 8.565557 5.084121 47 H 2.698373 4.505274 4.412778 9.441852 5.596086 48 H 3.433134 5.713491 5.405727 10.231486 6.524689 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423098 1.400175 0.000000 25 C 2.412434 2.786964 2.411586 1.385470 0.000000 26 C 8.012618 9.050680 9.006036 7.897757 6.689888 27 C 8.695205 9.599919 9.356599 8.136465 7.054986 28 C 10.079019 10.984779 10.719864 9.480516 8.422942 29 C 10.824652 11.830403 11.693706 10.510596 9.371510 30 C 10.292289 11.397804 11.423680 10.334748 9.106949 31 C 8.933763 10.062858 10.147780 9.108611 7.848836 32 H 7.726413 8.140423 7.832555 7.055680 6.582561 33 H 9.019314 9.958284 9.980370 9.054508 8.016833 34 H 5.113305 5.994100 5.829345 4.705904 3.525532 35 H 6.797087 8.064157 8.390534 7.529038 6.155325 36 H 2.933267 4.254309 5.276105 5.284495 4.287106 37 H 1.085477 2.134141 3.389802 3.870900 3.400427 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870549 3.404782 2.154417 1.084848 2.148793 40 H 3.393086 3.871266 3.396393 2.145414 1.084336 41 H 8.258635 9.048275 8.672601 7.399992 6.420452 42 H 11.903653 12.898404 12.733816 11.531299 10.414157 43 H 11.011557 12.169537 12.280100 11.238615 9.978222 44 H 7.040238 8.188954 8.494836 7.714733 6.486262 45 H 5.352202 6.446489 6.739411 6.015320 4.828212 46 H 6.441290 7.424560 7.300404 6.139697 4.911837 47 H 6.796931 7.949373 8.099218 7.128046 5.817942 48 H 7.831934 8.930465 8.926161 7.808701 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611140 5.560079 6.390678 7.185708 7.225729 33 H 3.025415 3.438847 3.827284 3.878893 3.505783 34 H 3.193728 3.607715 4.993597 5.873769 5.631552 35 H 2.748967 4.031451 4.988171 5.038053 4.081643 36 H 7.280628 8.309335 9.596963 10.010458 9.180819 37 H 8.314883 9.137449 10.505979 11.136350 10.479768 38 H 10.029700 10.623268 12.008904 12.824306 12.346034 39 H 8.121725 8.175757 9.467948 10.592353 10.558367 40 H 5.868481 6.119196 7.467303 8.466239 8.293108 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084041 2.166083 43 H 3.408503 3.871014 3.383735 2.166648 1.084405 44 H 2.715346 3.948760 4.877121 4.928625 4.004478 45 H 3.453037 4.474037 5.692960 6.109527 5.407954 46 H 3.322218 3.670074 4.771215 5.480191 5.254134 47 H 4.008761 4.737800 5.665783 5.992542 5.434381 48 H 2.662387 3.192064 3.949795 4.272447 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490665 0.000000 33 H 3.052312 4.158301 0.000000 34 H 4.430691 4.822249 4.808080 0.000000 35 H 2.807469 7.106730 4.793396 3.518988 0.000000 36 H 7.816802 8.631818 8.543842 5.258360 5.204848 37 H 9.100163 8.215322 9.227686 5.649244 6.812176 38 H 10.996791 8.904211 10.812689 7.019748 8.936637 39 H 9.407922 7.081335 9.301244 4.984557 8.066288 40 H 7.091808 6.215382 7.405786 2.731363 5.606513 41 H 3.368342 5.172702 3.973084 3.164631 4.516595 42 H 3.389503 7.965425 4.643319 6.927122 6.047148 43 H 2.133471 8.032117 4.069582 6.551268 4.550148 44 H 2.775163 5.156289 2.734509 3.611923 2.594808 45 H 4.087950 4.572746 3.812816 2.518252 3.038811 46 H 4.258883 7.272839 6.122224 2.676361 3.059561 47 H 4.440077 8.507069 6.783143 3.933829 2.523644 48 H 3.086978 7.800563 5.644998 3.769879 2.476798 36 37 38 39 40 36 H 0.000000 37 H 2.313653 0.000000 38 H 4.718794 2.461849 0.000000 39 H 6.299326 4.955673 4.297981 0.000000 40 H 4.754564 4.294941 4.956054 2.478380 0.000000 41 H 8.218185 8.812481 10.093431 7.335975 5.439509 42 H 11.075718 12.220292 13.896815 11.572410 9.489751 43 H 9.680605 11.114254 13.085587 11.515871 9.207525 44 H 6.009806 7.058632 8.999933 8.226025 6.039514 45 H 4.786935 5.462702 7.270652 6.585761 4.512130 46 H 5.816202 6.879727 8.452512 6.364799 4.026402 47 H 5.399165 6.987050 8.883127 7.543794 5.152005 48 H 6.713371 8.115237 9.923410 8.071512 5.684131 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433284 5.925579 4.483945 0.000000 45 H 4.548289 7.165857 6.054858 1.776249 0.000000 46 H 3.505813 6.443059 6.090458 4.754891 4.373841 47 H 4.904104 6.914492 6.016782 4.936834 4.823157 48 H 3.546346 5.176243 4.590455 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735361 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082935123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708781417 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000145 0.000004 0.000009 Rot= 1.000000 0.000000 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000744 -0.000000877 2 9 0.000000158 -0.000000394 -0.000000570 3 9 0.000000949 0.000000843 0.000000267 4 8 0.000000343 0.000000582 0.000000328 5 7 -0.000000438 -0.000000098 0.000000361 6 7 -0.000000486 0.000000317 0.000000656 7 7 -0.000000900 0.000000622 0.000000249 8 7 -0.000000190 -0.000000284 -0.000000206 9 7 -0.000000061 0.000000312 0.000000387 10 6 -0.000001050 0.000000663 0.000000753 11 6 0.000000003 0.000000645 0.000000766 12 6 -0.000000423 -0.000000392 0.000000110 13 6 -0.000000320 0.000000208 -0.000000398 14 6 0.000000064 -0.000000418 0.000000247 15 6 0.000000782 -0.000000467 -0.000000201 16 6 -0.000000191 -0.000000437 -0.000001016 17 6 0.000000477 -0.000000968 -0.000000700 18 6 0.000000038 -0.000000463 -0.000000036 19 6 -0.000000110 0.000000010 0.000000437 20 6 -0.000000111 -0.000000159 -0.000000225 21 6 -0.000000258 -0.000000372 -0.000000715 22 6 -0.000000539 -0.000000217 0.000000078 23 6 -0.000000210 0.000000060 -0.000000223 24 6 -0.000000030 0.000000246 -0.000000226 25 6 -0.000000219 -0.000000087 0.000000154 26 6 0.000000773 0.000000603 -0.000000519 27 6 0.000000203 0.000000529 0.000000446 28 6 0.000000472 0.000000352 0.000000557 29 6 0.000000284 0.000000454 0.000000219 30 6 0.000000183 -0.000000010 0.000000338 31 6 0.000000104 -0.000000045 -0.000000116 32 1 -0.000000720 0.000000728 0.000000853 33 1 -0.000000541 0.000000218 0.000000401 34 1 0.000000118 0.000000039 0.000000238 35 1 0.000000123 -0.000000581 -0.000000390 36 1 -0.000000454 -0.000000989 -0.000000318 37 1 -0.000000536 -0.000000600 -0.000000323 38 1 -0.000000484 -0.000000470 -0.000000004 39 1 0.000000290 0.000000448 0.000000396 40 1 0.000000308 0.000000182 0.000000204 41 1 0.000000402 0.000000687 0.000000181 42 1 0.000000682 0.000000541 -0.000000017 43 1 0.000000224 -0.000000075 -0.000000207 44 1 -0.000000483 -0.000000443 -0.000000113 45 1 -0.000000362 -0.000000134 0.000000007 46 1 0.000000566 0.000000067 -0.000000378 47 1 0.000000905 -0.000000381 -0.000000634 48 1 0.000000731 -0.000000128 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001050 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000621 RMS 0.000000144 Search for a local minimum. Step number 97 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -6.70D-10 DEPred=-8.21D-10 R= 8.16D-01 Trust test= 8.16D-01 RLast= 3.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00041 0.00150 0.00295 0.00369 0.00388 Eigenvalues --- 0.00522 0.00748 0.00986 0.01031 0.01342 Eigenvalues --- 0.01525 0.01815 0.01850 0.01989 0.02026 Eigenvalues --- 0.02062 0.02110 0.02137 0.02142 0.02148 Eigenvalues --- 0.02159 0.02203 0.02215 0.02228 0.02236 Eigenvalues --- 0.02257 0.02273 0.02292 0.02348 0.02421 Eigenvalues --- 0.02575 0.03192 0.03283 0.03832 0.04347 Eigenvalues --- 0.04523 0.04787 0.04995 0.05169 0.05369 Eigenvalues --- 0.05570 0.05634 0.05762 0.06226 0.06796 Eigenvalues --- 0.07221 0.07738 0.08337 0.09139 0.11105 Eigenvalues --- 0.11683 0.13594 0.14269 0.14603 0.14913 Eigenvalues --- 0.15209 0.15429 0.15689 0.15848 0.15897 Eigenvalues --- 0.15954 0.15989 0.16020 0.16377 0.16887 Eigenvalues --- 0.17407 0.18386 0.19384 0.19898 0.20650 Eigenvalues --- 0.21180 0.22050 0.22180 0.22257 0.22567 Eigenvalues --- 0.22782 0.23203 0.23818 0.24089 0.24602 Eigenvalues --- 0.24783 0.24816 0.25151 0.25659 0.26417 Eigenvalues --- 0.26688 0.28668 0.28733 0.29140 0.30802 Eigenvalues --- 0.31343 0.32708 0.33510 0.34145 0.34226 Eigenvalues --- 0.34320 0.34528 0.34885 0.34931 0.35015 Eigenvalues --- 0.35175 0.35346 0.35439 0.35499 0.35588 Eigenvalues --- 0.35848 0.35994 0.36460 0.36995 0.37817 Eigenvalues --- 0.38232 0.38731 0.39207 0.40117 0.40933 Eigenvalues --- 0.41384 0.41840 0.43195 0.45215 0.45556 Eigenvalues --- 0.46029 0.46178 0.47064 0.47503 0.47713 Eigenvalues --- 0.47815 0.48560 0.49130 0.51011 0.51440 Eigenvalues --- 0.51802 0.52992 0.55422 0.57071 0.58532 Eigenvalues --- 0.61884 0.66287 1.23510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.05262334D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74528 0.25472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00001 0.00001 3.28328 R2 3.24201 0.00000 -0.00000 -0.00000 -0.00000 3.24200 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00001 -0.00001 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00001 0.00001 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00001 0.00001 2.46129 R14 2.60127 0.00000 0.00000 0.00001 0.00001 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00001 0.00000 2.04342 R17 2.04370 -0.00000 0.00000 -0.00001 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 0.00001 0.00001 2.93212 R19 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00001 0.00001 2.87475 R23 2.89423 -0.00000 -0.00000 0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00001 -0.00001 2.59096 R30 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70176 R33 2.64775 -0.00000 0.00000 -0.00001 -0.00001 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00001 0.00001 2.63653 R45 2.61992 -0.00000 0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 -0.00000 0.00000 -0.00001 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00001 -0.00001 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 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-0.00014 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13561 -0.00000 0.00000 -0.00001 -0.00001 -3.13562 D99 3.13955 0.00000 -0.00000 0.00001 0.00000 3.13956 D100 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00002 -0.00002 -3.10975 D102 0.01954 -0.00000 0.00000 -0.00001 -0.00001 0.01953 D103 -0.00144 0.00000 0.00000 -0.00001 -0.00001 -0.00144 D104 3.12784 0.00000 -0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 -0.00000 0.00002 0.00001 -0.02518 D106 3.10742 0.00000 -0.00000 0.00001 0.00001 3.10743 D107 -3.13269 -0.00000 -0.00000 0.00001 0.00001 -3.13268 D108 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 -0.00000 0.00001 0.00001 -3.14119 D110 0.00206 0.00000 -0.00000 0.00001 0.00001 0.00207 D111 0.01285 -0.00000 0.00000 -0.00000 0.00000 0.01285 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D114 -0.00159 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D118 3.14120 0.00000 -0.00000 0.00001 0.00001 3.14121 D119 -3.13982 0.00000 0.00000 -0.00001 -0.00001 -3.13983 D120 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D123 -0.00786 0.00000 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.748938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989611 7.932591 6.655160 2 9 0 -2.048474 10.786331 2.831783 3 9 0 2.369569 9.510122 -0.033317 4 8 0 1.063251 8.401833 4.432428 5 7 0 1.116175 11.122766 5.115085 6 7 0 2.082065 10.826694 6.007318 7 7 0 2.796631 12.409165 4.554855 8 7 0 -0.504020 7.371623 6.474165 9 7 0 3.790354 4.335519 11.992608 10 6 0 3.063928 11.625314 5.630538 11 6 0 1.562626 12.059079 4.254305 12 6 0 -0.124541 10.393462 5.118222 13 6 0 -0.076263 9.167855 4.167934 14 6 0 -1.366554 8.305716 4.350742 15 6 0 -1.345564 7.084248 3.427021 16 6 0 -1.491324 7.859222 5.778551 17 6 0 -2.204468 7.261999 8.025242 18 6 0 -0.879881 7.033826 7.754587 19 6 0 3.001887 4.798088 11.275773 20 6 0 0.115776 6.469338 8.673839 21 6 0 -0.119550 6.405014 10.053564 22 6 0 0.820902 5.856493 10.908804 23 6 0 2.028348 5.364807 10.395360 24 6 0 2.278111 5.434466 9.019404 25 6 0 1.328989 5.981843 8.171418 26 6 0 0.036597 9.654019 2.730883 27 6 0 1.163756 9.344301 1.971453 28 6 0 1.277945 9.822005 0.674973 29 6 0 0.301300 10.612597 0.089012 30 6 0 -0.827819 10.929863 0.836443 31 6 0 -0.939419 10.449664 2.130136 32 1 0 4.007964 11.647039 6.157412 33 1 0 0.960266 12.445433 3.443447 34 1 0 0.944319 8.018604 5.319585 35 1 0 -2.230686 8.930529 4.106698 36 1 0 -2.751833 7.052528 8.932871 37 1 0 -1.038863 6.806198 10.468501 38 1 0 0.634347 5.812844 11.976578 39 1 0 3.215035 5.056898 8.623783 40 1 0 1.516966 6.032226 7.104688 41 1 0 1.949467 8.739830 2.406786 42 1 0 0.429785 10.968794 -0.926744 43 1 0 -1.624448 11.544413 0.431913 44 1 0 -0.941863 11.060890 4.837187 45 1 0 -0.279912 10.058351 6.145540 46 1 0 -0.449829 6.490480 3.621281 47 1 0 -2.227629 6.459956 3.591950 48 1 0 -1.333168 7.398134 2.380196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862899 0.000000 3 F 8.714651 5.418174 0.000000 4 O 4.646118 4.234469 4.783058 0.000000 5 N 5.422779 3.916843 5.538742 2.805762 0.000000 6 N 5.875154 5.210279 6.189126 3.065651 1.347843 7 N 7.611280 5.392365 5.444094 4.367872 2.189203 8 N 2.554527 5.226137 7.428190 2.772428 4.306182 9 N 9.348540 12.634302 13.168827 9.007126 10.025880 10 C 7.164593 5.888427 6.085673 3.978569 2.076532 11 C 6.596581 4.084544 5.052924 3.695478 1.347941 12 C 4.077584 3.013912 5.791306 2.418212 1.439191 13 C 4.024894 2.879997 4.873371 1.398298 2.478039 14 C 2.843217 2.987591 5.884656 2.433076 3.831962 15 C 3.720680 3.814946 5.626812 2.923912 5.021887 16 C 1.737438 4.190683 7.170061 2.938082 4.229651 17 C 1.715595 6.278317 9.535000 4.988538 5.865254 18 C 2.543124 6.299278 8.794453 4.084598 5.260288 19 C 8.189824 11.518080 12.267788 7.973498 9.028374 20 C 3.982411 7.579579 9.494236 4.756239 5.943056 21 C 4.703178 8.664341 10.843549 6.081404 6.940660 22 C 6.076486 9.888118 11.639475 6.962825 7.835049 23 C 6.764800 10.159778 11.227527 6.761028 7.865586 24 C 6.291198 9.254644 9.928297 5.596561 6.996467 25 C 4.975416 7.937384 8.991620 4.461728 5.984609 26 C 5.246066 2.374833 3.619981 2.348881 3.001187 27 C 6.417204 3.624644 2.345332 2.637185 3.612150 28 C 7.585813 4.080051 1.338128 4.022618 4.629552 29 C 7.818365 3.615856 2.346945 4.932880 5.117197 30 C 6.893073 2.343498 3.604918 4.785205 4.703520 31 C 5.569092 1.354864 4.063578 3.674894 3.686253 32 H 7.937943 6.962835 6.750991 4.709382 3.118294 33 H 6.803115 3.489881 4.763409 4.164059 2.137318 34 H 4.155354 4.775592 5.736682 0.973682 3.115634 35 H 2.840159 2.258896 6.215947 3.351960 4.126042 36 H 2.453368 7.187438 10.614191 6.052229 6.789979 37 H 4.428967 8.670654 11.367356 6.587800 7.206664 38 H 6.778192 10.749901 12.685363 7.987554 8.689506 39 H 7.116370 9.699392 9.771970 5.778082 7.315117 40 H 4.911487 7.319262 7.985850 3.600260 5.480214 41 H 6.564664 4.511355 2.593056 2.236704 3.702384 42 H 8.854156 4.505728 2.586252 5.975893 6.082643 43 H 7.323779 2.552227 4.506323 5.753577 5.442509 44 H 4.157470 2.306863 6.090342 3.354832 2.077637 45 H 3.481529 3.826062 6.745263 2.735487 2.035651 46 H 4.211247 4.651162 5.515735 2.569171 5.112915 47 H 3.483177 4.396302 6.601538 3.912439 5.936561 48 H 4.615709 3.492201 4.898550 3.310875 5.229893 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340887 6.320987 0.000000 9 N 8.993181 11.022314 7.623174 0.000000 10 C 1.320535 1.357557 5.615679 9.702821 0.000000 11 C 2.204914 1.317444 5.583104 11.157844 2.082325 12 C 2.418118 3.593562 3.333781 9.964048 3.456337 13 C 3.285340 4.348484 2.954340 9.976357 4.247247 14 C 4.581763 5.849107 2.474958 10.037643 5.682145 15 C 5.693196 6.839922 3.174250 10.358689 6.702268 16 C 4.650519 6.370711 1.302459 8.884092 5.912332 17 C 5.929033 7.971693 2.304209 7.761583 7.247698 18 C 5.119758 7.255983 1.376539 6.859502 6.414591 19 C 8.058957 10.155854 6.478419 1.161681 8.859095 20 C 5.473863 7.709381 2.456997 5.391654 6.673633 21 C 6.385176 8.648105 3.727499 4.830119 7.546471 22 C 7.093518 9.338826 4.870017 3.507939 8.134529 23 C 7.006426 9.182850 5.080942 2.591390 7.935358 24 C 6.179581 8.297438 4.239230 3.512051 7.101304 25 C 5.359388 7.519572 2.858685 4.834272 6.427663 26 C 4.036599 4.305286 4.417438 11.320630 4.632357 27 C 4.396474 4.328237 5.191084 11.506974 4.711961 28 C 5.485427 4.904415 6.542966 12.825856 5.567700 29 C 6.184117 5.422000 7.205735 13.902186 6.274250 30 C 5.934308 5.399218 6.674565 13.757649 6.213911 31 C 4.929915 4.865900 5.341769 12.530837 5.446261 32 H 2.098710 2.148570 6.223947 9.357093 1.081330 33 H 3.232983 2.146806 6.088754 12.118921 3.143462 34 H 3.106898 4.826271 1.961970 8.135986 4.194973 35 H 5.080120 6.129899 3.319105 10.934102 6.133261 36 H 6.794834 8.868260 3.346599 7.716497 8.101781 37 H 6.768067 9.004191 4.069458 5.634579 7.966346 38 H 7.928849 10.162130 5.831143 3.484699 8.942030 39 H 6.435842 8.413505 4.879568 3.492901 7.219865 40 H 4.950807 6.986025 2.505181 5.651448 5.987391 41 H 4.163702 4.335425 4.943193 10.708631 4.467731 42 H 7.129617 6.142032 8.281611 14.906489 7.097018 43 H 6.733387 6.106749 7.428077 14.660760 7.000936 44 H 3.250876 3.984205 4.059815 10.900667 4.122419 45 H 2.487648 4.185895 2.716013 9.138165 3.728520 46 H 5.559354 6.814829 2.986351 9.628194 6.538358 47 H 6.593623 7.846238 3.479817 10.549901 7.670550 48 H 6.047715 6.847978 4.177173 11.314971 6.911456 11 12 13 14 15 11 C 0.000000 12 C 2.523325 0.000000 13 C 3.324544 1.551609 0.000000 14 C 4.762051 2.547607 1.562547 0.000000 15 C 5.821591 3.911771 2.549804 1.531563 0.000000 16 C 5.411907 2.954065 2.511773 1.501188 2.480227 17 C 7.170979 4.752149 4.800038 3.910677 4.681126 18 C 6.593253 4.336832 4.250172 3.666158 4.352841 19 C 10.202671 8.888093 8.893326 8.907457 9.259037 20 C 7.271235 5.300841 5.255668 4.925318 5.481124 21 C 8.272217 6.345497 6.501984 6.139207 6.773148 22 C 9.127135 7.416791 7.563686 7.334292 7.885305 23 C 9.096303 7.600690 7.594300 7.530718 7.930794 24 C 8.191678 6.751563 6.558813 6.582102 6.864951 25 C 7.234028 5.558520 5.305967 5.221485 5.556783 26 C 3.230153 2.504422 1.521252 2.531935 2.999784 27 C 3.569388 3.558456 2.528500 3.625209 3.677392 28 C 4.230504 4.694251 3.802969 4.775331 4.685284 29 C 4.586166 5.051961 4.343666 5.125015 5.128715 30 C 4.321011 4.372180 3.842960 4.418900 4.665609 31 C 3.655481 3.097716 2.557478 3.116095 3.629448 32 H 3.125904 4.441731 5.175451 6.581333 7.545487 33 H 1.081479 2.862213 3.513088 4.834721 5.836046 34 H 4.224046 2.612080 1.920589 2.522146 3.114222 35 H 4.919231 2.756664 2.168320 1.093925 2.157349 36 H 8.097474 5.711046 5.859856 4.948271 5.682691 37 H 8.542642 6.506146 6.797144 6.307370 7.053638 38 H 9.975503 8.282211 8.528539 8.268700 8.867437 39 H 8.417443 7.205599 6.898348 7.057242 7.205245 40 H 6.667063 5.065666 4.582038 4.589953 4.777663 41 H 3.818428 3.793138 2.718167 3.868257 3.826103 42 H 5.414362 6.097532 5.427266 6.178242 6.098921 43 H 5.003299 5.053306 4.690710 5.090470 5.379733 44 H 2.758369 1.091996 2.186492 2.829837 4.238541 45 H 3.312798 1.091706 2.178389 2.733829 4.167883 46 H 5.954830 4.192841 2.758029 2.160458 1.092080 47 H 6.793742 4.714335 3.506116 2.173487 1.093151 48 H 5.798476 4.234331 2.812069 2.169763 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431639 0.000000 18 C 2.227074 1.371075 0.000000 19 C 7.731684 6.613845 5.697842 0.000000 20 C 3.591272 2.536241 1.467993 4.229985 0.000000 21 C 4.719345 3.032391 2.501760 3.717442 1.401127 22 C 5.973006 4.409449 3.771984 2.451853 2.422365 23 C 6.318632 5.208985 4.268149 1.429712 2.800278 24 C 5.530932 4.941837 3.759073 2.453575 2.421997 25 C 4.147834 3.761048 2.481839 3.719796 1.400702 26 C 3.852807 6.226906 5.739594 10.265873 6.742936 27 C 4.873285 7.233898 6.554341 10.517469 7.367880 28 C 6.129264 8.526857 7.908925 11.857010 8.750593 29 C 6.570040 8.971573 8.541886 12.893615 9.534163 30 C 5.856065 8.187015 7.939932 12.698225 9.067051 31 C 4.508428 6.820105 6.580725 11.450628 7.731525 32 H 6.688293 7.830178 6.908237 8.609178 6.949110 33 H 5.700555 7.607652 7.159438 11.135324 7.986480 34 H 2.483628 4.219939 3.197926 7.076828 3.786520 35 H 2.118831 4.259068 4.327730 9.790430 5.694042 36 H 3.491328 1.080406 2.211992 6.608856 2.937752 37 H 4.827961 2.745161 2.728080 4.583868 2.160434 38 H 6.864523 5.076611 4.648536 2.669476 3.407049 39 H 6.172372 5.881474 4.629480 2.673101 3.406304 40 H 3.761165 4.026020 2.677769 4.596307 2.148636 41 H 4.897276 7.141863 6.286066 9.762369 6.913285 42 H 7.636824 10.040800 9.621055 13.913833 10.607304 43 H 6.494990 8.736940 8.632573 13.583268 9.834333 44 H 3.382122 5.117562 4.973159 9.809753 6.076253 45 H 2.537394 3.880307 3.478038 8.047352 4.407934 46 H 2.758982 4.803006 4.190989 8.565617 5.084162 47 H 2.698391 4.505317 4.412856 9.441969 5.596180 48 H 3.433138 5.713514 5.405763 10.231532 6.524726 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410875 1.401180 0.000000 24 C 2.785719 2.423097 1.400175 0.000000 25 C 2.412429 2.786960 2.411587 1.385472 0.000000 26 C 8.012619 9.050675 9.006032 7.897753 6.689886 27 C 8.695217 9.599927 9.356607 8.136474 7.054998 28 C 10.079027 10.984784 10.719871 9.480525 8.422954 29 C 10.824655 11.830402 11.693707 10.510600 9.371516 30 C 10.292289 11.397799 11.423678 10.334749 9.106952 31 C 8.933761 10.062851 10.147775 9.108607 7.848834 32 H 7.726267 8.140240 7.832338 7.055455 6.582369 33 H 9.019218 9.958167 9.980238 9.054372 8.016711 34 H 5.113321 5.994108 5.829344 4.705893 3.525524 35 H 6.797082 8.064151 8.390530 7.529036 6.155321 36 H 2.933281 4.254321 5.276116 5.284501 4.287107 37 H 1.085475 2.134135 3.389799 3.870897 3.400422 38 H 2.148723 1.084827 2.155047 3.404411 3.871735 39 H 3.870549 3.404783 2.154419 1.084850 2.148797 40 H 3.393085 3.871264 3.396392 2.145413 1.084338 41 H 8.258656 9.048292 8.672618 7.400010 6.420472 42 H 11.903656 12.898403 12.733818 11.531303 10.414164 43 H 11.011553 12.169528 12.280094 11.238612 9.978222 44 H 7.040168 8.188872 8.494751 7.714649 6.486184 45 H 5.352124 6.446401 6.739316 6.015221 4.828112 46 H 6.441324 7.424600 7.300455 6.139752 4.911889 47 H 6.797019 7.949469 8.099326 7.128154 5.818046 48 H 7.831969 8.930501 8.926201 7.808740 6.529259 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407474 1.386398 0.000000 29 C 2.822839 2.428166 1.386442 0.000000 30 C 2.442109 2.787225 2.384882 1.390762 0.000000 31 C 1.395190 2.381251 2.725465 2.394184 1.384444 32 H 5.611148 5.560070 6.390689 7.185743 7.225777 33 H 3.025376 3.438778 3.827237 3.878885 3.505805 34 H 3.193731 3.607716 4.993594 5.873769 5.631559 35 H 2.748978 4.031466 4.988182 5.038066 4.081659 36 H 7.280642 8.309357 9.596979 10.010472 9.180833 37 H 8.314892 9.137468 10.505993 11.136359 10.479775 38 H 10.029696 10.623276 12.008908 12.824304 12.346028 39 H 8.121715 8.175761 9.467954 10.592354 10.558364 40 H 5.868479 6.119208 7.467315 8.466248 8.293115 41 H 2.144727 1.082702 2.149703 3.405259 3.869825 42 H 3.906593 3.402534 2.144761 1.084041 2.166082 43 H 3.408507 3.871015 3.383734 2.166649 1.084405 44 H 2.715361 3.948765 4.877132 4.928650 4.004513 45 H 3.453048 4.474042 5.692968 6.109544 5.407980 46 H 3.322259 3.670135 4.771268 5.480235 5.254172 47 H 4.008765 4.737821 5.665790 5.992536 5.434367 48 H 2.662378 3.192063 3.949791 4.272444 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490707 0.000000 33 H 3.052325 4.158305 0.000000 34 H 4.430700 4.822181 4.808010 0.000000 35 H 2.807479 7.106730 4.793394 3.518999 0.000000 36 H 7.816814 8.631777 8.543821 5.258391 5.204846 37 H 9.100169 8.215211 9.227614 5.649272 6.812177 38 H 10.996784 8.904034 10.812575 7.019759 8.936631 39 H 9.407916 7.081080 9.301092 4.984535 8.066285 40 H 7.091809 6.215186 7.405661 2.731340 5.606514 41 H 3.368343 5.172666 3.972994 3.164630 4.516608 42 H 3.389503 7.965467 4.643322 6.927120 6.047163 43 H 2.133471 8.032182 4.069634 6.551276 4.550161 44 H 2.775199 5.156293 2.734514 3.611910 2.594826 45 H 4.087976 4.572740 3.812808 2.518236 3.038812 46 H 4.258914 7.272826 6.122210 2.676387 3.059562 47 H 4.440062 8.507059 6.783116 3.933873 2.523629 48 H 3.086973 7.800529 5.644959 3.769872 2.476809 36 37 38 39 40 36 H 0.000000 37 H 2.313678 0.000000 38 H 4.718811 2.461844 0.000000 39 H 6.299332 4.955672 4.297981 0.000000 40 H 4.754568 4.294943 4.956053 2.478377 0.000000 41 H 8.218211 8.812508 10.093448 7.335987 5.439527 42 H 11.075732 12.220301 13.896812 11.572412 9.489761 43 H 9.680615 11.114256 13.085577 11.515867 9.207530 44 H 6.009791 7.058577 8.999851 8.225937 6.039443 45 H 4.786918 5.462646 7.270571 6.585657 4.512031 46 H 5.816193 6.879757 8.452551 6.364858 4.026463 47 H 5.399200 6.987131 8.883223 7.543906 5.152114 48 H 6.713390 8.115275 9.923448 8.071551 5.684171 41 42 43 44 45 41 H 0.000000 42 H 4.288373 0.000000 43 H 4.953653 2.529261 0.000000 44 H 4.433279 5.925606 4.483989 0.000000 45 H 4.548286 7.165876 6.054889 1.776246 0.000000 46 H 3.505880 6.443101 6.090487 4.754911 4.373838 47 H 4.904138 6.914482 6.016756 4.936841 4.823160 48 H 3.546343 5.176240 4.590455 4.427833 4.729051 46 47 48 46 H 0.000000 47 H 1.778304 0.000000 48 H 1.773251 1.774426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340549 0.0735368 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5095341849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4721187661 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000081 -0.000017 0.000012 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000414 0.000000596 -0.000002860 2 9 0.000001597 -0.000001410 -0.000000191 3 9 0.000004034 0.000000143 -0.000001289 4 8 0.000000955 -0.000000726 0.000001111 5 7 -0.000004791 -0.000001138 0.000000387 6 7 0.000000558 0.000003011 0.000000124 7 7 0.000002499 0.000002278 0.000002804 8 7 -0.000001113 0.000000593 -0.000002171 9 7 0.000001161 -0.000000141 0.000000033 10 6 -0.000000097 -0.000000207 -0.000001755 11 6 0.000001954 -0.000000615 0.000003015 12 6 -0.000001564 -0.000002466 -0.000000496 13 6 -0.000000649 0.000003214 0.000002073 14 6 -0.000002293 0.000000039 -0.000000876 15 6 0.000000793 -0.000000925 0.000000155 16 6 0.000002876 -0.000002145 0.000005394 17 6 -0.000002151 -0.000000906 -0.000000577 18 6 0.000003057 0.000000357 -0.000006165 19 6 -0.000003774 0.000001151 -0.000000045 20 6 0.000001491 -0.000001018 -0.000002967 21 6 -0.000001659 -0.000000079 0.000002107 22 6 0.000001702 -0.000001861 0.000001795 23 6 0.000001391 0.000000074 -0.000000026 24 6 -0.000000095 0.000001243 -0.000000995 25 6 0.000002090 -0.000001163 -0.000000642 26 6 -0.000004546 0.000002198 -0.000000357 27 6 -0.000001518 -0.000000396 0.000002752 28 6 0.000000512 0.000000882 -0.000000418 29 6 -0.000001163 0.000001976 -0.000001311 30 6 -0.000001027 -0.000000842 0.000001937 31 6 0.000002547 -0.000000989 0.000001765 32 1 -0.000002470 0.000001108 0.000000036 33 1 -0.000001220 0.000000952 -0.000001017 34 1 -0.000000222 0.000000363 -0.000000156 35 1 0.000001162 -0.000001067 -0.000000640 36 1 -0.000001015 -0.000001235 0.000001077 37 1 -0.000001623 -0.000000010 -0.000000408 38 1 -0.000000815 -0.000000265 -0.000000530 39 1 -0.000001091 0.000000783 0.000000706 40 1 -0.000000727 0.000000289 0.000001602 41 1 0.000001806 -0.000000451 0.000000951 42 1 0.000000543 0.000000632 -0.000000097 43 1 0.000000699 -0.000000022 -0.000000183 44 1 0.000000597 -0.000000676 -0.000001049 45 1 -0.000000263 -0.000000557 -0.000001126 46 1 -0.000000229 0.000000236 -0.000000935 47 1 0.000001784 -0.000000290 -0.000000731 48 1 0.000000721 -0.000000516 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006165 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005424 RMS 0.000001137 Search for a local minimum. Step number 98 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= 5.44D-10 DEPred=-2.75D-11 R=-1.98D+01 Trust test=-1.98D+01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00100 0.00154 0.00276 0.00314 0.00366 Eigenvalues --- 0.00593 0.00828 0.00985 0.01337 0.01388 Eigenvalues --- 0.01636 0.01852 0.01952 0.02008 0.02055 Eigenvalues --- 0.02083 0.02125 0.02137 0.02143 0.02184 Eigenvalues --- 0.02194 0.02206 0.02221 0.02234 0.02250 Eigenvalues --- 0.02260 0.02276 0.02316 0.02367 0.02406 Eigenvalues --- 0.02578 0.03229 0.03440 0.04261 0.04581 Eigenvalues --- 0.04748 0.04949 0.05146 0.05183 0.05501 Eigenvalues --- 0.05583 0.05720 0.06179 0.06342 0.07014 Eigenvalues --- 0.07262 0.08125 0.08388 0.09288 0.11642 Eigenvalues --- 0.12948 0.14204 0.14394 0.14755 0.14855 Eigenvalues --- 0.15486 0.15542 0.15759 0.15849 0.15910 Eigenvalues --- 0.15952 0.15981 0.16020 0.16816 0.17470 Eigenvalues --- 0.18266 0.19422 0.19595 0.19769 0.21142 Eigenvalues --- 0.21838 0.22080 0.22184 0.22599 0.22657 Eigenvalues --- 0.22880 0.23591 0.23779 0.24084 0.24589 Eigenvalues --- 0.24688 0.24896 0.25016 0.25626 0.26739 Eigenvalues --- 0.27448 0.28685 0.29076 0.30411 0.30581 Eigenvalues --- 0.31873 0.33409 0.33947 0.34085 0.34301 Eigenvalues --- 0.34493 0.34643 0.34857 0.35023 0.35190 Eigenvalues --- 0.35394 0.35418 0.35518 0.35618 0.35843 Eigenvalues --- 0.35993 0.36117 0.36606 0.36991 0.37439 Eigenvalues --- 0.38573 0.39158 0.39487 0.40512 0.41182 Eigenvalues --- 0.41843 0.42777 0.45466 0.45780 0.45808 Eigenvalues --- 0.46286 0.46709 0.46970 0.47507 0.47795 Eigenvalues --- 0.47873 0.48511 0.50311 0.50876 0.51178 Eigenvalues --- 0.51814 0.53048 0.55403 0.56862 0.59288 Eigenvalues --- 0.61770 0.65505 1.23568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.56922197D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00028544D-03 Quartic linear search produced a step of -0.94840. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00001 0.00000 -0.00001 3.28328 R2 3.24200 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00001 0.00000 0.00001 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46129 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60128 -0.00000 -0.00001 -0.00000 -0.00001 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93212 -0.00000 -0.00001 -0.00000 -0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87475 -0.00000 -0.00001 0.00000 -0.00000 2.87475 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00001 -0.00000 0.00001 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77410 0.00000 0.00000 -0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00001 0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00001 -0.00000 0.00001 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63653 -0.00001 -0.00001 -0.00000 -0.00001 2.63652 R45 2.61991 0.00000 0.00001 0.00000 0.00001 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00001 0.00000 0.00001 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 -0.00001 -0.00000 -0.00001 1.91553 A4 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A5 2.26389 0.00000 0.00001 0.00000 0.00001 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00001 0.00000 -0.00001 1.96240 A9 2.01404 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14883 -0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92744 0.00000 0.00000 0.00000 0.00001 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00001 -0.00000 -0.00001 2.21156 A15 1.95208 0.00000 0.00001 -0.00000 0.00001 1.95209 A16 1.91236 -0.00000 -0.00001 0.00000 -0.00001 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 0.00000 1.85490 A18 1.92672 -0.00000 -0.00001 0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 0.00000 -0.00000 1.91589 A20 1.89998 0.00000 0.00001 0.00000 0.00001 1.89999 A21 1.92009 0.00000 0.00001 -0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86847 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 0.00000 -0.00000 1.90543 A26 1.92635 -0.00000 -0.00001 0.00000 -0.00001 1.92634 A27 1.93709 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 -0.00001 0.00000 -0.00001 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 -0.00000 -0.00001 1.91513 A31 1.90900 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89274 0.00000 0.00001 0.00000 0.00001 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98235 0.00000 0.00001 -0.00000 0.00001 1.98236 A40 2.14004 -0.00000 -0.00001 0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 -0.00001 -0.00000 -0.00001 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11159 0.00000 0.00000 0.00000 0.00001 2.11160 A44 2.24339 0.00000 -0.00000 -0.00000 -0.00000 2.24339 A45 1.98949 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08477 0.00000 0.00000 0.00000 0.00001 2.08478 A47 2.20884 -0.00000 -0.00001 -0.00000 -0.00001 2.20883 A48 2.11808 -0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 -0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00001 0.00000 0.00001 2.07785 A54 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 -0.00000 0.00000 -0.00000 2.10267 A56 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09019 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 0.00000 -0.00000 2.10752 A64 2.07928 -0.00000 -0.00001 0.00000 -0.00001 2.07927 A65 2.09638 0.00000 0.00001 -0.00000 0.00001 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07585 0.00000 0.00000 -0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 0.00000 2.09427 A77 2.12332 0.00000 -0.00000 0.00000 -0.00000 2.12332 A78 2.08118 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07823 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13960 0.00000 0.00003 0.00001 0.00004 3.13964 A85 3.14457 -0.00000 -0.00000 -0.00000 -0.00001 3.14456 D1 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D2 3.13029 -0.00000 -0.00002 0.00000 -0.00002 3.13027 D3 0.00784 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10851 -0.00000 -0.00001 -0.00000 -0.00001 -3.10852 D5 1.17165 0.00000 0.00004 0.00001 0.00004 1.17170 D6 -0.94573 -0.00000 0.00003 0.00001 0.00004 -0.94569 D7 -3.04309 0.00000 0.00004 0.00000 0.00005 -3.04305 D8 0.00975 -0.00000 -0.00001 -0.00000 -0.00001 0.00975 D9 3.06966 -0.00000 -0.00000 0.00000 -0.00000 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D118 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D119 -3.13983 0.00000 0.00001 0.00000 0.00001 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D122 0.00104 -0.00000 -0.00001 0.00000 -0.00001 0.00103 D123 -0.00787 0.00000 0.00001 -0.00000 0.00001 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-6.016060D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932644 6.655187 2 9 0 -2.048457 10.786319 2.831777 3 9 0 2.369597 9.510070 -0.033295 4 8 0 1.063259 8.401870 4.432478 5 7 0 1.116147 11.122836 5.115058 6 7 0 2.082039 10.826808 6.007306 7 7 0 2.796589 12.409263 4.554820 8 7 0 -0.504009 7.371623 6.474166 9 7 0 3.790347 4.335405 11.992550 10 6 0 3.063890 11.625435 5.630515 11 6 0 1.562594 12.059143 4.254266 12 6 0 -0.124556 10.393505 5.118205 13 6 0 -0.076257 9.167879 4.167954 14 6 0 -1.366547 8.305734 4.350762 15 6 0 -1.345546 7.084253 3.427057 16 6 0 -1.491310 7.859249 5.778573 17 6 0 -2.204451 7.262015 8.025255 18 6 0 -0.879868 7.033822 7.754584 19 6 0 3.001860 4.797999 11.275753 20 6 0 0.115780 6.469311 8.673832 21 6 0 -0.119536 6.405016 10.053564 22 6 0 0.820908 5.856472 10.908801 23 6 0 2.028333 5.364746 10.395348 24 6 0 2.278087 5.434383 9.019389 25 6 0 1.328973 5.981772 8.171405 26 6 0 0.036606 9.654007 2.730894 27 6 0 1.163766 9.344270 1.971472 28 6 0 1.277965 9.821960 0.674984 29 6 0 0.301320 10.612548 0.089011 30 6 0 -0.827801 10.929822 0.836436 31 6 0 -0.939402 10.449643 2.130135 32 1 0 4.007917 11.647195 6.157402 33 1 0 0.960237 12.445468 3.443389 34 1 0 0.944303 8.018629 5.319627 35 1 0 -2.230680 8.930538 4.106708 36 1 0 -2.751808 7.052548 8.932893 37 1 0 -1.038832 6.806242 10.468500 38 1 0 0.634360 5.812841 11.976577 39 1 0 3.214993 5.056779 8.623766 40 1 0 1.516934 6.032136 7.104673 41 1 0 1.949476 8.739802 2.406820 42 1 0 0.429807 10.968735 -0.926749 43 1 0 -1.624425 11.544372 0.431896 44 1 0 -0.941883 11.060913 4.837144 45 1 0 -0.279925 10.058415 6.145529 46 1 0 -0.449791 6.490512 3.621300 47 1 0 -2.227587 6.459938 3.592017 48 1 0 -1.333186 7.398124 2.380227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.714640 5.418178 0.000000 4 O 4.646095 4.234456 4.783070 0.000000 5 N 5.422767 3.916802 5.538744 2.805774 0.000000 6 N 5.875148 5.210242 6.189132 3.065668 1.347845 7 N 7.611277 5.392337 5.444119 4.367906 2.189211 8 N 2.554530 5.226132 7.428164 2.772404 4.306237 9 N 9.348536 12.634305 13.168775 9.007098 10.025989 10 C 7.164586 5.888390 6.085685 3.978592 2.076536 11 C 6.596575 4.084512 5.052940 3.695503 1.347943 12 C 4.077569 3.013876 5.791305 2.418209 1.439194 13 C 4.024878 2.879980 4.873376 1.398299 2.478042 14 C 2.843210 2.987577 5.884654 2.433080 3.831969 15 C 3.720681 3.814935 5.626803 2.923923 5.021895 16 C 1.737435 4.190675 7.170051 2.938066 4.229667 17 C 1.715597 6.278317 9.534983 4.988511 5.865284 18 C 2.543125 6.299274 8.794423 4.084566 5.260343 19 C 8.189817 11.518090 12.267760 7.973485 9.028490 20 C 3.982411 7.579584 9.494207 4.756215 5.943139 21 C 4.703172 8.664338 10.843517 6.081367 6.940718 22 C 6.076481 9.888122 11.639445 6.962797 7.835127 23 C 6.764796 10.159787 11.227501 6.761013 7.865694 24 C 6.291199 9.254660 9.928277 5.596564 6.996599 25 C 4.975421 7.937401 8.991601 4.461732 5.984738 26 C 5.246049 2.374825 3.619987 2.348884 3.001183 27 C 6.417183 3.624639 2.345338 2.637190 3.612159 28 C 7.585800 4.080052 1.338132 4.022626 4.629548 29 C 7.818354 3.615857 2.346952 4.932886 5.117176 30 C 6.893059 2.343497 3.604925 4.785203 4.703487 31 C 5.569080 1.354863 4.063583 3.674890 3.686223 32 H 7.937933 6.962797 6.751009 4.709406 3.118295 33 H 6.803115 3.489855 4.763422 4.164085 2.137322 34 H 4.155313 4.775575 5.736692 0.973682 3.115682 35 H 2.840155 2.258888 6.215950 3.351962 4.126038 36 H 2.453376 7.187444 10.614176 6.052201 6.790006 37 H 4.428949 8.670633 11.367311 6.587744 7.206682 38 H 6.778183 10.749900 12.685329 7.987518 8.689568 39 H 7.116372 9.699415 9.771960 5.778103 7.315273 40 H 4.911490 7.319283 7.985840 3.600289 5.480367 41 H 6.564640 4.511350 2.593063 2.236710 3.702409 42 H 8.854145 4.505729 2.586262 5.975900 6.082618 43 H 7.323770 2.552230 4.506329 5.753575 5.442466 44 H 4.157458 2.306817 6.090335 3.354826 2.077633 45 H 3.481514 3.826029 6.745259 2.735476 2.035652 46 H 4.211270 4.651132 5.515682 2.569167 5.112915 47 H 3.483177 4.396319 6.601537 3.912434 5.936567 48 H 4.615698 3.492188 4.898573 3.310920 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321048 0.000000 9 N 8.993318 11.022457 7.623167 0.000000 10 C 1.320533 1.357555 5.615743 9.702977 0.000000 11 C 2.204909 1.317445 5.583157 11.157959 2.082320 12 C 2.418122 3.593574 3.333824 9.964118 3.456342 13 C 3.285347 4.348504 2.954339 9.976359 4.247257 14 C 4.581779 5.849128 2.474950 10.037629 5.682162 15 C 5.693219 6.839946 3.174214 10.358631 6.702290 16 C 4.650543 6.370736 1.302456 8.884080 5.912354 17 C 5.929070 7.971730 2.304212 7.761577 7.247733 18 C 5.119826 7.256045 1.376535 6.859498 6.414656 19 C 8.059103 10.156004 6.478418 1.161681 8.859258 20 C 5.473967 7.709477 2.456998 5.391649 6.673736 21 C 6.385247 8.648176 3.727498 4.830128 7.546545 22 C 7.093613 9.338922 4.870019 3.507951 8.134630 23 C 7.006562 9.182984 5.080943 2.591388 7.935505 24 C 6.179751 8.297600 4.239236 3.512032 7.101485 25 C 5.359553 7.519723 2.858694 4.834256 6.427830 26 C 4.036599 4.305304 4.417423 11.320617 4.632362 27 C 4.396487 4.328276 5.191055 11.506939 4.711983 28 C 5.485427 4.904435 6.542942 12.825819 5.567705 29 C 6.184100 5.421992 7.205717 13.902161 6.274233 30 C 5.934280 5.399197 6.674550 13.757634 6.213882 31 C 4.929890 4.865885 5.341758 12.530829 5.446237 32 H 2.098706 2.148565 6.224012 9.357273 1.081327 33 H 3.232982 2.146807 6.088804 12.119027 3.143459 34 H 3.106962 4.826340 1.961934 8.135970 4.195039 35 H 5.080124 6.129907 3.319106 10.934098 6.133264 36 H 6.794864 8.868294 3.346602 7.716486 8.101811 37 H 6.768090 9.004217 4.069446 5.634601 7.966370 38 H 7.928924 10.162209 5.831142 3.484727 8.942112 39 H 6.436045 8.413703 4.879576 3.492867 7.220085 40 H 4.951004 6.986202 2.505190 5.651428 5.987588 41 H 4.163732 4.335486 4.943157 10.708582 4.467774 42 H 7.129596 6.142017 8.281593 14.906461 7.096997 43 H 6.733348 6.106709 7.428067 14.660753 7.000893 44 H 3.250875 3.984210 4.059856 10.900747 4.122419 45 H 2.487652 4.185903 2.716075 9.138250 3.728524 46 H 5.559375 6.814841 2.986325 9.628140 6.538374 47 H 6.593637 7.846260 3.479751 10.549792 7.670565 48 H 6.047756 6.848023 4.177149 11.314928 6.911499 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324559 1.551602 0.000000 14 C 4.762064 2.547606 1.562549 0.000000 15 C 5.821604 3.911770 2.549807 1.531563 0.000000 16 C 5.411927 2.954074 2.511768 1.501186 2.480221 17 C 7.171013 4.752171 4.800031 3.910669 4.681105 18 C 6.593307 4.336872 4.250165 3.666145 4.352802 19 C 10.202793 8.888169 8.893338 8.907451 9.258991 20 C 7.271318 5.300900 5.255672 4.925310 5.481084 21 C 8.272277 6.345536 6.501975 6.139195 6.773112 22 C 9.127216 7.416843 7.563686 7.334284 7.885269 23 C 9.096415 7.600762 7.594311 7.530713 7.930753 24 C 8.191812 6.751653 6.558837 6.582104 6.864908 25 C 7.234155 5.558612 5.305994 5.221489 5.556740 26 C 3.230166 2.504413 1.521250 2.531927 2.999771 27 C 3.569418 3.558454 2.528498 3.625198 3.677370 28 C 4.230515 4.694245 3.802970 4.775324 4.685269 29 C 4.586153 5.051945 4.343664 5.125007 5.128702 30 C 4.320985 4.372155 3.842951 4.418888 4.665595 31 C 3.655462 3.097691 2.557469 3.116085 3.629436 32 H 3.125897 4.441734 5.175460 6.581350 7.545514 33 H 1.081481 2.862227 3.513105 4.834734 5.836054 34 H 4.224101 2.612099 1.920591 2.522133 3.114208 35 H 4.919234 2.756656 2.168321 1.093923 2.157349 36 H 8.097506 5.711067 5.859849 4.948267 5.682675 37 H 8.542663 6.506151 6.797114 6.307344 7.053600 38 H 9.975570 8.282251 8.528531 8.268688 8.867401 39 H 8.417604 7.205705 6.898386 7.057250 7.205203 40 H 6.667212 5.065775 4.582080 4.589961 4.777615 41 H 3.818476 3.793145 2.718168 3.868247 3.826081 42 H 5.414343 6.097515 5.427264 6.178235 6.098911 43 H 5.003257 5.053275 4.690700 5.090460 5.379723 44 H 2.758371 1.091995 2.186481 2.829826 4.238527 45 H 3.312803 1.091705 2.178380 2.733830 4.167886 46 H 5.954829 4.192834 2.758016 2.160460 1.092079 47 H 6.793757 4.714333 3.506118 2.173487 1.093150 48 H 5.798505 4.234338 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731676 6.613833 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719333 3.032384 2.501761 3.717440 1.401130 22 C 5.972998 4.409443 3.771986 2.451850 2.422367 23 C 6.318627 5.208976 4.268147 1.429709 2.800274 24 C 5.530932 4.941830 3.759071 2.453571 2.421994 25 C 4.147838 3.761046 2.481839 3.719790 1.400701 26 C 3.852796 6.226895 5.739578 10.265873 6.742928 27 C 4.873267 7.233876 6.554310 10.517452 7.367855 28 C 6.129252 8.526841 7.908899 11.856993 8.750571 29 C 6.570031 8.971563 8.541867 12.893607 9.534149 30 C 5.856055 8.187007 7.939918 12.698224 9.067044 31 C 4.508419 6.820100 6.580715 11.450631 7.731522 32 H 6.688313 7.830210 6.908302 8.609364 6.949218 33 H 5.700577 7.607689 7.159491 11.135436 7.986558 34 H 2.483595 4.219898 3.197883 7.076823 3.786493 35 H 2.118835 4.259069 4.327727 9.790432 5.694044 36 H 3.491325 1.080408 2.211995 6.608833 2.937744 37 H 4.827936 2.745148 2.728077 4.583873 2.160436 38 H 6.864511 5.076603 4.648538 2.669478 3.407051 39 H 6.172378 5.881467 4.629477 2.673093 3.406299 40 H 3.761172 4.026013 2.677763 4.596303 2.148631 41 H 4.897254 7.141833 6.286026 9.762340 6.913249 42 H 7.636815 10.040791 9.621036 13.913824 10.607290 43 H 6.494983 8.736939 8.632565 13.583272 9.834331 44 H 3.382131 5.117593 4.973205 9.809836 6.076318 45 H 2.537408 3.880338 3.478096 8.047440 4.408012 46 H 2.758991 4.803006 4.190965 8.565579 5.084132 47 H 2.698370 4.505270 4.412783 9.441872 5.596097 48 H 3.433132 5.713490 5.405731 10.231503 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012603 9.050667 9.006031 7.897761 6.689894 27 C 8.695187 9.599903 9.356590 8.136464 7.054988 28 C 10.079001 10.984762 10.719854 9.480515 8.422943 29 C 10.824637 11.830389 11.693699 10.510597 9.371513 30 C 10.292276 11.397792 11.423676 10.334752 9.106956 31 C 8.933751 10.062847 10.147777 9.108616 7.848844 32 H 7.726343 8.140349 7.832503 7.055658 6.582550 33 H 9.019279 9.958246 9.980340 9.054492 8.016825 34 H 5.113282 5.994082 5.829336 4.705905 3.525535 35 H 6.797079 8.064152 8.390534 7.529044 6.155332 36 H 2.933267 4.254305 5.276097 5.284484 4.287096 37 H 1.085477 2.134142 3.389803 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870549 3.404782 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084336 41 H 8.258615 9.048256 8.672589 7.399990 6.420452 42 H 11.903638 12.898390 12.733808 11.531299 10.414160 43 H 11.011546 12.169527 12.280097 11.238620 9.978230 44 H 7.040218 8.188935 8.494830 7.714740 6.486275 45 H 5.352176 6.446466 6.739402 6.015328 4.828224 46 H 6.441304 7.424578 7.300423 6.139714 4.911851 47 H 6.796946 7.949391 8.099235 7.128058 5.817951 48 H 7.831941 8.930475 8.926175 7.808716 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611154 5.560095 6.390698 7.185730 7.225750 33 H 3.025392 3.438807 3.827246 3.878869 3.505776 34 H 3.193730 3.607718 4.993600 5.873772 5.631554 35 H 2.748974 4.031460 4.988181 5.038063 4.081652 36 H 7.280634 8.309337 9.596966 10.010467 9.180831 37 H 8.314859 9.137423 10.505953 11.136327 10.479747 38 H 10.029682 10.623247 12.008882 12.824287 12.346017 39 H 8.121735 8.175764 9.467954 10.592361 10.558377 40 H 5.868498 6.119208 7.467313 8.466251 8.293124 41 H 2.144729 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877120 4.928626 4.004480 45 H 3.453038 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670073 4.771212 5.480184 5.254125 47 H 4.008763 4.737806 5.665789 5.992545 5.434380 48 H 2.662388 3.192074 3.949803 4.272448 3.887364 31 32 33 34 35 31 C 0.000000 32 H 6.490683 0.000000 33 H 3.052308 4.158300 0.000000 34 H 4.430692 4.822249 4.808059 0.000000 35 H 2.807476 7.106733 4.793399 3.518986 0.000000 36 H 7.816814 8.631802 8.543859 5.258349 5.204851 37 H 9.100142 8.215234 9.227640 5.649212 6.812160 38 H 10.996776 8.904120 10.812642 7.019725 8.936628 39 H 9.407934 7.081331 9.301234 4.984568 8.066298 40 H 7.091825 6.215400 7.405791 2.731382 5.606526 41 H 3.368342 5.172714 3.973038 3.164634 4.516603 42 H 3.389503 7.965448 4.643297 6.927125 6.047159 43 H 2.133472 8.032139 4.069587 6.551270 4.550155 44 H 2.775167 5.156289 2.734521 3.611921 2.594808 45 H 4.087953 4.572740 3.812819 2.518248 3.038806 46 H 4.258875 7.272850 6.122200 2.676370 3.059561 47 H 4.440075 8.507075 6.783132 3.933833 2.523645 48 H 3.086970 7.800579 5.644980 3.769888 2.476798 36 37 38 39 40 36 H 0.000000 37 H 2.313664 0.000000 38 H 4.718794 2.461852 0.000000 39 H 6.299315 4.955673 4.297981 0.000000 40 H 4.754554 4.294940 4.956054 2.478380 0.000000 41 H 8.218182 8.812452 10.093407 7.335980 5.439519 42 H 11.075728 12.220268 13.896795 11.572417 9.489763 43 H 9.680621 11.114234 13.085572 11.515882 9.207542 44 H 6.009824 7.058597 8.999906 8.226041 6.039542 45 H 4.786945 5.462659 7.270621 6.585778 4.512159 46 H 5.816200 6.879738 8.452530 6.364817 4.026414 47 H 5.399161 6.987065 8.883148 7.543807 5.152010 48 H 6.713370 8.115240 9.923421 8.071531 5.684145 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925579 4.483949 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505817 6.443053 6.090448 4.754891 4.373845 47 H 4.904113 6.914496 6.016780 4.936835 4.823157 48 H 3.546361 5.176245 4.590445 4.427819 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340535 0.0735363 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084075096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709921364 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000035 -0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000037 0.000016 -0.000018 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000000727 -0.000000818 2 9 0.000000044 -0.000000411 -0.000000389 3 9 0.000000754 0.000000845 0.000000432 4 8 0.000000087 0.000000270 -0.000000078 5 7 -0.000000180 0.000000086 0.000001053 6 7 -0.000001007 0.000000296 0.000000385 7 7 -0.000000902 0.000000756 0.000001015 8 7 0.000000085 -0.000000320 -0.000000092 9 7 -0.000000533 0.000000299 0.000000363 10 6 -0.000000627 0.000000431 0.000000402 11 6 -0.000000682 0.000000439 -0.000000147 12 6 -0.000000076 0.000000083 0.000000133 13 6 0.000000124 -0.000000135 -0.000000001 14 6 0.000000193 -0.000000506 -0.000000083 15 6 0.000000874 -0.000000197 -0.000000227 16 6 -0.000000340 -0.000000234 -0.000000331 17 6 -0.000000265 -0.000000626 -0.000000760 18 6 0.000000257 -0.000000580 -0.000000301 19 6 0.000000117 0.000000306 -0.000000198 20 6 -0.000000007 -0.000000195 -0.000000347 21 6 -0.000000452 -0.000000504 -0.000000238 22 6 -0.000000217 -0.000000338 -0.000000117 23 6 -0.000000196 -0.000000046 0.000000144 24 6 0.000000073 0.000000186 0.000000324 25 6 0.000000187 0.000000115 -0.000000024 26 6 0.000000319 0.000000172 0.000000208 27 6 0.000000506 0.000000331 0.000000278 28 6 0.000000667 0.000000504 0.000000345 29 6 0.000000384 0.000000369 0.000000109 30 6 0.000000199 0.000000094 0.000000012 31 6 0.000000045 0.000000092 0.000000058 32 1 -0.000000836 0.000000759 0.000000899 33 1 -0.000000493 0.000000323 0.000000405 34 1 0.000000113 0.000000240 -0.000000192 35 1 0.000000191 -0.000000627 -0.000000441 36 1 -0.000000489 -0.000001012 -0.000000457 37 1 -0.000000590 -0.000000677 -0.000000314 38 1 -0.000000608 -0.000000398 -0.000000146 39 1 0.000000132 0.000000439 0.000000301 40 1 0.000000208 0.000000128 0.000000119 41 1 0.000000440 0.000000621 0.000000246 42 1 0.000000619 0.000000478 0.000000168 43 1 0.000000240 -0.000000095 -0.000000140 44 1 -0.000000433 -0.000000265 -0.000000102 45 1 -0.000000533 -0.000000160 -0.000000064 46 1 0.000000681 0.000000013 -0.000000381 47 1 0.000000799 -0.000000477 -0.000000622 48 1 0.000000757 -0.000000144 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001053 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000108 Search for a local minimum. Step number 99 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= -5.12D-10 DEPred=-6.02D-10 R= 8.51D-01 Trust test= 8.51D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00186 0.00265 0.00327 0.00387 0.00489 Eigenvalues --- 0.00709 0.00852 0.01022 0.01372 0.01471 Eigenvalues --- 0.01695 0.01855 0.01997 0.02024 0.02080 Eigenvalues --- 0.02093 0.02132 0.02137 0.02142 0.02177 Eigenvalues --- 0.02197 0.02207 0.02231 0.02238 0.02267 Eigenvalues --- 0.02277 0.02284 0.02367 0.02387 0.02451 Eigenvalues --- 0.02585 0.03415 0.03600 0.04411 0.04800 Eigenvalues --- 0.04834 0.05141 0.05194 0.05276 0.05583 Eigenvalues --- 0.05676 0.05720 0.06324 0.06921 0.07066 Eigenvalues --- 0.07881 0.08237 0.08470 0.09376 0.11858 Eigenvalues --- 0.13054 0.14298 0.14787 0.14845 0.15044 Eigenvalues --- 0.15538 0.15556 0.15773 0.15855 0.15925 Eigenvalues --- 0.15957 0.15986 0.16021 0.16948 0.17525 Eigenvalues --- 0.18342 0.19510 0.19699 0.20059 0.21363 Eigenvalues --- 0.22054 0.22251 0.22311 0.22566 0.22864 Eigenvalues --- 0.23290 0.23661 0.23988 0.24198 0.24680 Eigenvalues --- 0.24782 0.24962 0.25015 0.25643 0.27108 Eigenvalues --- 0.27457 0.29084 0.29207 0.30589 0.30816 Eigenvalues --- 0.32448 0.33399 0.33840 0.34045 0.34363 Eigenvalues --- 0.34528 0.34670 0.34937 0.35069 0.35185 Eigenvalues --- 0.35409 0.35510 0.35559 0.35640 0.35828 Eigenvalues --- 0.36216 0.36464 0.36827 0.37070 0.37274 Eigenvalues --- 0.38751 0.39440 0.39878 0.40571 0.41606 Eigenvalues --- 0.42564 0.43316 0.45445 0.45717 0.46070 Eigenvalues --- 0.46345 0.47025 0.47257 0.47772 0.47879 Eigenvalues --- 0.47902 0.48901 0.50758 0.51636 0.52034 Eigenvalues --- 0.52936 0.53765 0.55574 0.56973 0.59428 Eigenvalues --- 0.62565 0.65234 1.23899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.43558762D-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= 1.85847308D-03 Quartic linear search produced a step of -0.04498. 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 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.011123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932656 6.655189 2 9 0 -2.048459 10.786317 2.831781 3 9 0 2.369592 9.510078 -0.033300 4 8 0 1.063261 8.401866 4.432470 5 7 0 1.116153 11.122831 5.115055 6 7 0 2.082053 10.826791 6.007289 7 7 0 2.796592 12.409258 4.554811 8 7 0 -0.504008 7.371624 6.474168 9 7 0 3.790336 4.335402 11.992561 10 6 0 3.063903 11.625418 5.630495 11 6 0 1.562592 12.059145 4.254266 12 6 0 -0.124551 10.393502 5.118205 13 6 0 -0.076256 9.167877 4.167952 14 6 0 -1.366545 8.305731 4.350762 15 6 0 -1.345542 7.084249 3.427061 16 6 0 -1.491308 7.859252 5.778575 17 6 0 -2.204450 7.262027 8.025258 18 6 0 -0.879867 7.033827 7.754587 19 6 0 3.001856 4.797998 11.275758 20 6 0 0.115779 6.469314 8.673837 21 6 0 -0.119551 6.404991 10.053564 22 6 0 0.820893 5.856447 10.908803 23 6 0 2.028330 5.364748 10.395353 24 6 0 2.278096 5.434412 9.019398 25 6 0 1.328984 5.981802 8.171414 26 6 0 0.036605 9.654009 2.730893 27 6 0 1.163764 9.344274 1.971469 28 6 0 1.277960 9.821965 0.674982 29 6 0 0.301313 10.612552 0.089010 30 6 0 -0.827807 10.929824 0.836438 31 6 0 -0.939406 10.449644 2.130137 32 1 0 4.007935 11.647169 6.157371 33 1 0 0.960227 12.445481 3.443400 34 1 0 0.944309 8.018628 5.319620 35 1 0 -2.230678 8.930533 4.106706 36 1 0 -2.751809 7.052566 8.932896 37 1 0 -1.038858 6.806193 10.468499 38 1 0 0.634333 5.812794 11.976575 39 1 0 3.215012 5.056828 8.623778 40 1 0 1.516955 6.032186 7.104685 41 1 0 1.949475 8.739806 2.406814 42 1 0 0.429798 10.968741 -0.926750 43 1 0 -1.624432 11.544373 0.431900 44 1 0 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6.278308 9.534985 4.988516 5.865278 18 C 2.543125 6.299271 8.794429 4.084573 5.260340 19 C 8.189818 11.518090 12.267772 7.973494 9.028491 20 C 3.982411 7.579581 9.494216 4.756224 5.943138 21 C 4.703171 8.664344 10.843534 6.081386 6.940738 22 C 6.076481 9.888128 11.639463 6.962814 7.835144 23 C 6.764796 10.159786 11.227512 6.761022 7.865694 24 C 6.291200 9.254652 9.928281 5.596563 6.996579 25 C 4.975422 7.937391 8.991603 4.461729 5.984715 26 C 5.246044 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624639 2.345338 2.637188 3.612156 28 C 7.585797 4.080052 1.338132 4.022623 4.629545 29 C 7.818348 3.615856 2.346953 4.932884 5.117175 30 C 6.893051 2.343497 3.604925 4.785202 4.703488 31 C 5.569072 1.354863 4.063583 3.674889 3.686223 32 H 7.937930 6.962796 6.750980 4.709393 3.118294 33 H 6.803102 3.489856 4.763438 4.164096 2.137322 34 H 4.155317 4.775574 5.736689 0.973682 3.115678 35 H 2.840151 2.258888 6.215948 3.351961 4.126041 36 H 2.453375 7.187434 10.614178 6.052206 6.789999 37 H 4.428950 8.670648 11.367335 6.587770 7.206718 38 H 6.778183 10.749910 12.685351 7.987540 8.689597 39 H 7.116374 9.699403 9.771958 5.778095 7.315240 40 H 4.911491 7.319266 7.985834 3.600272 5.480323 41 H 6.564640 4.511350 2.593063 2.236708 3.702405 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323760 2.552230 4.506329 5.753573 5.442467 44 H 4.157448 2.306817 6.090331 3.354826 2.077632 45 H 3.481505 3.826029 6.745258 2.735480 2.035653 46 H 4.211272 4.651138 5.515691 2.569163 5.112913 47 H 3.483183 4.396321 6.601541 3.912430 5.936566 48 H 4.615699 3.492195 4.898574 3.310911 5.229914 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321049 0.000000 9 N 8.993322 11.022468 7.623168 0.000000 10 C 1.320533 1.357555 5.615741 9.702985 0.000000 11 C 2.204910 1.317445 5.583159 11.157968 2.082320 12 C 2.418122 3.593573 3.333822 9.964120 3.456341 13 C 3.285340 4.348502 2.954341 9.976365 4.247251 14 C 4.581774 5.849126 2.474950 10.037630 5.682156 15 C 5.693207 6.839943 3.174213 10.358629 6.702279 16 C 4.650538 6.370733 1.302456 8.884081 5.912350 17 C 5.929068 7.971726 2.304212 7.761578 7.247732 18 C 5.119824 7.256045 1.376535 6.859498 6.414655 19 C 8.059103 10.156010 6.478418 1.161681 8.859262 20 C 5.473967 7.709479 2.456998 5.391649 6.673737 21 C 6.385274 8.648202 3.727501 4.830127 7.546574 22 C 7.093637 9.338947 4.870021 3.507949 8.134658 23 C 7.006562 9.182989 5.080943 2.591387 7.935508 24 C 6.179724 8.297582 4.239233 3.512035 7.101459 25 C 5.359522 7.519700 2.858690 4.834258 6.427801 26 C 4.036589 4.305299 4.417426 11.320626 4.632351 27 C 4.396471 4.328269 5.191061 11.506952 4.711965 28 C 5.485412 4.904427 6.542946 12.825834 5.567688 29 C 6.184089 5.421987 7.205720 13.902173 6.274221 30 C 5.934274 5.399194 6.674551 13.757642 6.213875 31 C 4.929885 4.865882 5.341759 12.530835 5.446231 32 H 2.098706 2.148565 6.224009 9.357282 1.081327 33 H 3.232983 2.146807 6.088807 12.119036 3.143459 34 H 3.106948 4.826336 1.961943 8.135979 4.195027 35 H 5.080124 6.129908 3.319106 10.934100 6.133264 36 H 6.794864 8.868288 3.346603 7.716488 8.101811 37 H 6.768138 9.004261 4.069454 5.634598 7.966421 38 H 7.928962 10.162248 5.831145 3.484723 8.942156 39 H 6.435999 8.413668 4.879571 3.492871 7.220039 40 H 4.950945 6.986156 2.505182 5.651431 5.987532 41 H 4.163712 4.335478 4.943164 10.708598 4.467753 42 H 7.129586 6.142012 8.281596 14.906474 7.096984 43 H 6.733344 6.106707 7.428068 14.660759 7.000889 44 H 3.250878 3.984206 4.059855 10.900748 4.122420 45 H 2.487657 4.185904 2.716073 9.138250 3.728529 46 H 5.559361 6.814839 2.986324 9.628138 6.538362 47 H 6.593628 7.846258 3.479751 10.549790 7.670556 48 H 6.047742 6.848018 4.177147 11.314925 6.911486 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549807 1.531563 0.000000 16 C 5.411924 2.954071 2.511768 1.501186 2.480221 17 C 7.171006 4.752165 4.800030 3.910668 4.681105 18 C 6.593306 4.336869 4.250166 3.666145 4.352801 19 C 10.202798 8.888168 8.893341 8.907451 9.258987 20 C 7.271319 5.300898 5.255675 4.925310 5.481082 21 C 8.272299 6.345551 6.501988 6.139198 6.773108 22 C 9.127236 7.416856 7.563697 7.334287 7.885264 23 C 9.096418 7.600761 7.594314 7.530713 7.930750 24 C 8.191796 6.751637 6.558832 6.582100 6.864907 25 C 7.234136 5.558592 5.305986 5.221485 5.556741 26 C 3.230168 2.504412 1.521249 2.531928 2.999775 27 C 3.569419 3.558452 2.528498 3.625199 3.677374 28 C 4.230516 4.694244 3.802969 4.775325 4.685274 29 C 4.586154 5.051945 4.343663 5.125008 5.128708 30 C 4.320987 4.372155 3.842951 4.418889 4.665600 31 C 3.655463 3.097691 2.557468 3.116086 3.629442 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862225 3.513113 4.834739 5.836065 34 H 4.224101 2.612098 1.920590 2.522133 3.114203 35 H 4.919237 2.756661 2.168322 1.093923 2.157348 36 H 8.097498 5.711060 5.859848 4.948265 5.682676 37 H 8.542701 6.506181 6.797135 6.307352 7.053596 38 H 9.975602 8.282272 8.528547 8.268692 8.867395 39 H 8.417575 7.205679 6.898374 7.057244 7.205203 40 H 6.667174 5.065740 4.582061 4.589953 4.777619 41 H 3.818477 3.793143 2.718168 3.868248 3.826083 42 H 5.414345 6.097514 5.427263 6.178236 6.098916 43 H 5.003259 5.053277 4.690700 5.090461 5.379729 44 H 2.758366 1.091995 2.186480 2.829828 4.238528 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954833 4.192833 2.758017 2.160460 1.092078 47 H 6.793759 4.714334 3.506118 2.173487 1.093150 48 H 5.798508 4.234338 2.812091 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719335 3.032382 2.501762 3.717440 1.401131 22 C 5.973000 4.409442 3.771986 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530931 4.941833 3.759071 2.453571 2.421994 25 C 4.147836 3.761050 2.481839 3.719790 1.400701 26 C 3.852796 6.226894 5.739580 10.265879 6.742931 27 C 4.873269 7.233877 6.554315 10.517461 7.367862 28 C 6.129254 8.526841 7.908903 11.857003 8.750578 29 C 6.570031 8.971561 8.541870 12.893615 9.534154 30 C 5.856054 8.187003 7.939918 12.698228 9.067046 31 C 4.508418 6.820095 6.580714 11.450635 7.731523 32 H 6.688309 7.830211 6.908302 8.609369 6.949220 33 H 5.700576 7.607680 7.159489 11.135442 7.986559 34 H 2.483600 4.219906 3.197893 7.076831 3.786503 35 H 2.118834 4.259066 4.327727 9.790432 5.694044 36 H 3.491325 1.080408 2.211996 6.608838 2.937747 37 H 4.827943 2.745144 2.728078 4.583872 2.160437 38 H 6.864514 5.076601 4.648538 2.669479 3.407052 39 H 6.172375 5.881471 4.629477 2.673093 3.406299 40 H 3.761168 4.026018 2.677763 4.596303 2.148630 41 H 4.897257 7.141837 6.286034 9.762352 6.913258 42 H 7.636815 10.040789 9.621039 13.913833 10.607295 43 H 6.494981 8.736933 8.632564 13.583276 9.834332 44 H 3.382128 5.117586 4.973201 9.809835 6.076315 45 H 2.537404 3.880330 3.478092 8.047439 4.408009 46 H 2.758991 4.803007 4.190964 8.565574 5.084130 47 H 2.698372 4.505273 4.412783 9.441869 5.596096 48 H 3.433132 5.713490 5.405730 10.231499 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012616 9.050679 9.006036 7.897758 6.689889 27 C 8.695202 9.599918 9.356598 8.136465 7.054986 28 C 10.079016 10.984777 10.719863 9.480516 8.422943 29 C 10.824650 11.830402 11.693706 10.510597 9.371511 30 C 10.292286 11.397802 11.423680 10.334749 9.106951 31 C 8.933761 10.062857 10.147780 9.108611 7.848837 32 H 7.726377 8.140381 7.832506 7.055629 6.582518 33 H 9.019297 9.958264 9.980345 9.054481 8.016810 34 H 5.113301 5.994099 5.829344 4.705903 3.525531 35 H 6.797083 8.064155 8.390534 7.529041 6.155328 36 H 2.933263 4.254304 5.276101 5.284492 4.287104 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258633 9.048274 8.672600 7.399992 6.420452 42 H 11.903651 12.898403 12.733816 11.531299 10.414158 43 H 11.011555 12.169536 12.280100 11.238616 9.978224 44 H 7.040231 8.188946 8.494828 7.714725 6.486256 45 H 5.352191 6.446478 6.739401 6.015310 4.828203 46 H 6.441298 7.424572 7.300419 6.139714 4.911852 47 H 6.796938 7.949384 8.099233 7.128062 5.817957 48 H 7.831938 8.930471 8.926172 7.808713 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560073 6.390675 7.185714 7.225740 33 H 3.025403 3.438822 3.827262 3.878882 3.505786 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748973 4.031459 4.988179 5.038061 4.081650 36 H 7.280632 8.309338 9.596966 10.010463 9.180825 37 H 8.314879 9.137446 10.505975 11.136347 10.479765 38 H 10.029698 10.623267 12.008902 12.824305 12.346032 39 H 8.121726 8.175758 9.467950 10.592355 10.558368 40 H 5.868483 6.119197 7.467304 8.466241 8.293111 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948754 4.877116 4.928623 4.004478 45 H 3.453037 4.474035 5.692959 6.109527 5.407955 46 H 3.322222 3.670081 4.771221 5.480194 5.254134 47 H 4.008766 4.737809 5.665792 5.992549 5.434383 48 H 2.662391 3.192075 3.949806 4.272453 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822234 4.808064 0.000000 35 H 2.807474 7.106732 4.793403 3.518988 0.000000 36 H 7.816808 8.631805 8.543846 5.258358 5.204848 37 H 9.100160 8.215290 9.227671 5.649239 6.812170 38 H 10.996790 8.904171 10.812669 7.019746 8.936634 39 H 9.407924 7.081277 9.301213 4.984558 8.066292 40 H 7.091810 6.215338 7.405762 2.731361 5.606518 41 H 3.368342 5.172687 3.973052 3.164632 4.516602 42 H 3.389504 7.965431 4.643310 6.927122 6.047157 43 H 2.133472 8.032132 4.069594 6.551269 4.550154 44 H 2.775165 5.156291 2.734512 3.611920 2.594814 45 H 4.087952 4.572745 3.812816 2.518250 3.038809 46 H 4.258882 7.272832 6.122214 2.676365 3.059560 47 H 4.440078 8.507063 6.783141 3.933831 2.523642 48 H 3.086977 7.800561 5.644992 3.769881 2.476797 36 37 38 39 40 36 H 0.000000 37 H 2.313650 0.000000 38 H 4.718790 2.461850 0.000000 39 H 6.299324 4.955672 4.297981 0.000000 40 H 4.754564 4.294940 4.956054 2.478380 0.000000 41 H 8.218187 8.812477 10.093430 7.335976 5.439510 42 H 11.075724 12.220288 13.896813 11.572412 9.489754 43 H 9.680612 11.114251 13.085586 11.515873 9.207529 44 H 6.009814 7.058625 8.999925 8.226016 6.039509 45 H 4.786936 5.462690 7.270642 6.585752 4.512122 46 H 5.816201 6.879732 8.452523 6.364819 4.026421 47 H 5.399165 6.987054 8.883137 7.543814 5.152023 48 H 6.713370 8.115238 9.923416 8.071529 5.684145 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925576 4.483948 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505824 6.443063 6.090457 4.754893 4.373843 47 H 4.904115 6.914499 6.016783 4.936838 4.823156 48 H 3.546359 5.176250 4.590453 4.427822 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088636537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714482666 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000024 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000803 -0.000000580 2 9 -0.000000091 -0.000000348 -0.000000251 3 9 0.000000776 0.000000845 0.000000418 4 8 0.000000256 0.000000245 0.000000078 5 7 -0.000000490 0.000000253 0.000000323 6 7 -0.000000602 0.000000347 0.000000515 7 7 -0.000000691 0.000000641 0.000000749 8 7 0.000000270 -0.000000298 -0.000000110 9 7 -0.000000298 0.000000315 0.000000233 10 6 -0.000000734 0.000000571 0.000000680 11 6 -0.000000585 0.000000382 0.000000404 12 6 -0.000000386 -0.000000065 0.000000030 13 6 0.000000067 0.000000029 -0.000000016 14 6 0.000000277 -0.000000336 -0.000000484 15 6 0.000000703 -0.000000164 -0.000000437 16 6 0.000000037 -0.000000394 -0.000000275 17 6 -0.000000280 -0.000000733 -0.000000490 18 6 -0.000000081 -0.000000423 -0.000000503 19 6 -0.000000299 0.000000287 0.000000102 20 6 -0.000000137 -0.000000293 -0.000000177 21 6 -0.000000301 -0.000000458 -0.000000054 22 6 -0.000000186 -0.000000379 -0.000000169 23 6 -0.000000196 0.000000033 0.000000165 24 6 0.000000096 0.000000168 0.000000346 25 6 0.000000175 -0.000000011 -0.000000044 26 6 0.000000134 0.000000101 0.000000018 27 6 0.000000407 0.000000407 0.000000217 28 6 0.000000514 0.000000593 0.000000240 29 6 0.000000470 0.000000388 0.000000139 30 6 0.000000292 0.000000060 -0.000000041 31 6 0.000000252 -0.000000025 -0.000000090 32 1 -0.000000863 0.000000782 0.000000867 33 1 -0.000000507 0.000000285 0.000000398 34 1 0.000000132 0.000000072 0.000000142 35 1 0.000000143 -0.000000461 -0.000000432 36 1 -0.000000280 -0.000000940 -0.000000681 37 1 -0.000000508 -0.000000662 -0.000000393 38 1 -0.000000553 -0.000000387 -0.000000250 39 1 0.000000180 0.000000429 0.000000246 40 1 0.000000256 0.000000156 -0.000000017 41 1 0.000000522 0.000000554 0.000000316 42 1 0.000000575 0.000000465 0.000000221 43 1 0.000000225 -0.000000080 -0.000000130 44 1 -0.000000440 -0.000000236 -0.000000034 45 1 -0.000000474 -0.000000229 0.000000045 46 1 0.000000827 -0.000000048 -0.000000290 47 1 0.000000772 -0.000000477 -0.000000567 48 1 0.000000772 -0.000000156 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000940 RMS 0.000000409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000039 Search for a local minimum. Step number 100 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 24 25 26 30 31 35 36 37 38 39 40 41 42 44 45 46 47 48 49 51 52 53 54 55 56 57 59 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -6.41D-11 DEPred=-2.01D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 0 Eigenvalues --- 0.00061 0.00133 0.00284 0.00367 0.00485 Eigenvalues --- 0.00508 0.00719 0.00938 0.01246 0.01388 Eigenvalues --- 0.01510 0.01605 0.01854 0.01896 0.02018 Eigenvalues --- 0.02058 0.02119 0.02131 0.02143 0.02177 Eigenvalues --- 0.02191 0.02203 0.02220 0.02232 0.02241 Eigenvalues --- 0.02252 0.02278 0.02293 0.02355 0.02376 Eigenvalues --- 0.02567 0.03054 0.03619 0.03716 0.04148 Eigenvalues --- 0.04511 0.04932 0.05153 0.05212 0.05564 Eigenvalues --- 0.05614 0.05858 0.05975 0.06623 0.06827 Eigenvalues --- 0.07749 0.07837 0.08312 0.09328 0.11255 Eigenvalues --- 0.12907 0.13974 0.14478 0.14669 0.15160 Eigenvalues --- 0.15496 0.15511 0.15770 0.15831 0.15925 Eigenvalues --- 0.15965 0.15983 0.16025 0.17127 0.17312 Eigenvalues --- 0.17858 0.19021 0.19429 0.19762 0.20266 Eigenvalues --- 0.21688 0.22082 0.22250 0.22455 0.22530 Eigenvalues --- 0.22797 0.23458 0.23693 0.24006 0.24691 Eigenvalues --- 0.24870 0.24943 0.25405 0.25896 0.26739 Eigenvalues --- 0.27528 0.28732 0.29039 0.29968 0.30214 Eigenvalues --- 0.31139 0.31513 0.33232 0.33502 0.34228 Eigenvalues --- 0.34473 0.34577 0.34629 0.34893 0.35294 Eigenvalues --- 0.35338 0.35428 0.35528 0.35599 0.35654 Eigenvalues --- 0.36071 0.36273 0.36462 0.36999 0.37381 Eigenvalues --- 0.38614 0.38964 0.39399 0.41109 0.42633 Eigenvalues --- 0.42778 0.44105 0.45467 0.46152 0.46332 Eigenvalues --- 0.46474 0.46776 0.47314 0.47539 0.47767 Eigenvalues --- 0.48051 0.48919 0.49788 0.50964 0.51916 Eigenvalues --- 0.53115 0.54515 0.56782 0.58249 0.60232 Eigenvalues --- 0.63763 0.67687 1.25447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.13570330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.09400899D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 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0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000021 0.000004 NO Predicted change in Energy=-2.482107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932682 6.655204 2 9 0 -2.048463 10.786310 2.831764 3 9 0 2.369613 9.510068 -0.033278 4 8 0 1.063261 8.401881 4.432487 5 7 0 1.116138 11.122853 5.115047 6 7 0 2.082048 10.826819 6.007274 7 7 0 2.796569 12.409283 4.554784 8 7 0 -0.504009 7.371623 6.474174 9 7 0 3.790327 4.335349 11.992538 10 6 0 3.063891 11.625449 5.630469 11 6 0 1.562568 12.059166 4.254251 12 6 0 -0.124560 10.393515 5.118206 13 6 0 -0.076258 9.167886 4.167960 14 6 0 -1.366544 8.305735 4.350770 15 6 0 -1.345531 7.084249 3.427073 16 6 0 -1.491307 7.859260 5.778583 17 6 0 -2.204445 7.262049 8.025272 18 6 0 -0.879867 7.033833 7.754595 19 6 0 3.001849 4.797961 11.275742 20 6 0 0.115778 6.469310 8.673839 21 6 0 -0.119547 6.404985 10.053568 22 6 0 0.820895 5.856429 10.908800 23 6 0 2.028326 5.364722 10.395344 24 6 0 2.278089 5.434390 9.019389 25 6 0 1.328977 5.981789 8.171410 26 6 0 0.036608 9.654009 2.730899 27 6 0 1.163774 9.344274 1.971485 28 6 0 1.277975 9.821956 0.674994 29 6 0 0.301329 10.612534 0.089010 30 6 0 -0.827798 10.929806 0.836429 31 6 0 -0.939401 10.449637 2.130131 32 1 0 4.007928 11.647206 6.157338 33 1 0 0.960195 12.445495 3.443388 34 1 0 0.944307 8.018642 5.319636 35 1 0 -2.230680 8.930532 4.106710 36 1 0 -2.751801 7.052596 8.932913 37 1 0 -1.038849 6.806195 10.468506 38 1 0 0.634339 5.812773 11.976572 39 1 0 3.215001 5.056802 8.623764 40 1 0 1.516945 6.032178 7.104680 41 1 0 1.949485 8.739813 2.406840 42 1 0 0.429817 10.968713 -0.926752 43 1 0 -1.624423 11.544348 0.431881 44 1 0 -0.941890 11.060917 4.837141 45 1 0 -0.279926 10.058431 6.145533 46 1 0 -0.449770 6.490519 3.621319 47 1 0 -2.227565 6.459925 3.592039 48 1 0 -1.333177 7.398113 2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646090 4.234459 4.783063 0.000000 5 N 5.422749 3.916803 5.538729 2.805775 0.000000 6 N 5.875140 5.210242 6.189086 3.065649 1.347845 7 N 7.611259 5.392325 5.444084 4.367904 2.189211 8 N 2.554530 5.226143 7.428162 2.772410 4.306255 9 N 9.348534 12.634324 13.168766 9.007105 10.026035 10 C 7.164576 5.888384 6.085629 3.978576 2.076537 11 C 6.596552 4.084504 5.052933 3.695512 1.347943 12 C 4.077549 3.013886 5.791301 2.418209 1.439193 13 C 4.024868 2.879984 4.873374 1.398299 2.478039 14 C 2.843209 2.987582 5.884655 2.433079 3.831969 15 C 3.720694 3.814939 5.626805 2.923918 5.021892 16 C 1.737434 4.190679 7.170050 2.938067 4.229669 17 C 1.715597 6.278318 9.534979 4.988510 5.865279 18 C 2.543125 6.299283 8.794420 4.084569 5.260355 19 C 8.189816 11.518105 12.267747 7.973488 9.028529 20 C 3.982411 7.579596 9.494202 4.756220 5.943163 21 C 4.703172 8.664362 10.843519 6.081380 6.940762 22 C 6.076482 9.888147 11.639445 6.962808 7.835175 23 C 6.764796 10.159802 11.227490 6.761018 7.865729 24 C 6.291199 9.254664 9.928258 5.596560 6.996615 25 C 4.975421 7.937402 8.991584 4.461726 5.984747 26 C 5.246042 2.374826 3.619987 2.348881 3.001175 27 C 6.417178 3.624640 2.345338 2.637183 3.612146 28 C 7.585796 4.080052 1.338132 4.022619 4.629535 29 C 7.818349 3.615856 2.346952 4.932881 5.117166 30 C 6.893055 2.343496 3.604925 4.785200 4.703480 31 C 5.569074 1.354863 4.063583 3.674888 3.686216 32 H 7.937927 6.962790 6.750937 4.709384 3.118295 33 H 6.803086 3.489842 4.763444 4.164103 2.137322 34 H 4.155310 4.775580 5.736684 0.973682 3.115687 35 H 2.840151 2.258894 6.215952 3.351962 4.126040 36 H 2.453375 7.187443 10.614171 6.052199 6.789996 37 H 4.428951 8.670667 11.367322 6.587762 7.206735 38 H 6.778184 10.749931 12.685333 7.987533 8.689627 39 H 7.116372 9.699412 9.771931 5.778092 7.315278 40 H 4.911489 7.319270 7.985813 3.600269 5.480352 41 H 6.564635 4.511352 2.593063 2.236702 3.702395 42 H 8.854142 4.505728 2.586262 5.975894 6.082609 43 H 7.323765 2.552228 4.506328 5.753572 5.442461 44 H 4.157432 2.306827 6.090334 3.354825 2.077631 45 H 3.481494 3.826041 6.745255 2.735477 2.035655 46 H 4.211287 4.651133 5.515676 2.569156 5.112907 47 H 3.483197 4.396329 6.601541 3.912427 5.936565 48 H 4.615706 3.492189 4.898580 3.310918 5.229913 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340975 6.321068 0.000000 9 N 8.993375 11.022530 7.623164 0.000000 10 C 1.320533 1.357555 5.615762 9.703051 0.000000 11 C 2.204910 1.317445 5.583176 11.158017 2.082320 12 C 2.418122 3.593573 3.333835 9.964143 3.456342 13 C 3.285334 4.348497 2.954345 9.976367 4.247244 14 C 4.581774 5.849123 2.474950 10.037625 5.682155 15 C 5.693204 6.839936 3.174203 10.358604 6.702273 16 C 4.650546 6.370737 1.302457 8.884078 5.912356 17 C 5.929075 7.971729 2.304212 7.761576 7.247739 18 C 5.119845 7.256062 1.376535 6.859496 6.414677 19 C 8.059152 10.156065 6.478413 1.161681 8.859320 20 C 5.474000 7.709510 2.456996 5.391647 6.673773 21 C 6.385306 8.648234 3.727500 4.830126 7.546610 22 C 7.093676 9.338989 4.870019 3.507948 8.134704 23 C 7.006608 9.183038 5.080940 2.591387 7.935562 24 C 6.179770 8.297630 4.239229 3.512032 7.101512 25 C 5.359563 7.519740 2.858687 4.834256 6.427846 26 C 4.036575 4.305285 4.417427 11.320623 4.632335 27 C 4.396449 4.328249 5.191056 11.506938 4.711940 28 C 5.485389 4.904402 6.542942 12.825816 5.567658 29 C 6.184070 5.421961 7.205719 13.902163 6.274194 30 C 5.934260 5.399171 6.674554 13.757642 6.213854 31 C 4.929874 4.865863 5.341764 12.530839 5.446214 32 H 2.098706 2.148565 6.224031 9.357359 1.081327 33 H 3.232983 2.146807 6.088820 12.119079 3.143460 34 H 3.106953 4.826345 1.961940 8.135976 4.195034 35 H 5.080125 6.129903 3.319107 10.934099 6.133262 36 H 6.794867 8.868288 3.346602 7.716487 8.101815 37 H 6.768162 9.004285 4.069453 5.634598 7.966448 38 H 7.929001 10.162290 5.831144 3.484723 8.942201 39 H 6.436047 8.413719 4.879567 3.492869 7.220095 40 H 4.950982 6.986192 2.505176 5.651429 5.987572 41 H 4.163687 4.335462 4.943155 10.708577 4.467727 42 H 7.129566 6.141986 8.281594 14.906462 7.096957 43 H 6.733334 6.106686 7.428073 14.660763 7.000871 44 H 3.250879 3.984206 4.059865 10.900773 4.122421 45 H 2.487661 4.185907 2.716091 9.138276 3.728532 46 H 5.559351 6.814826 2.986314 9.628110 6.538349 47 H 6.593625 7.846252 3.479733 10.549750 7.670551 48 H 6.047739 6.848012 4.177141 11.314905 6.911480 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551601 0.000000 14 C 4.762064 2.547608 1.562549 0.000000 15 C 5.821603 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511767 1.501186 2.480220 17 C 7.171005 4.752161 4.800026 3.910669 4.681108 18 C 6.593320 4.336876 4.250167 3.666145 4.352795 19 C 10.202841 8.888189 8.893343 8.907445 9.258965 20 C 7.271344 5.300912 5.255676 4.925309 5.481070 21 C 8.272324 6.345564 6.501989 6.139198 6.773098 22 C 9.127269 7.416873 7.563699 7.334286 7.885250 23 C 9.096457 7.600780 7.594316 7.530709 7.930731 24 C 8.191835 6.751657 6.558834 6.582095 6.864886 25 C 7.234169 5.558610 5.305988 5.221480 5.556721 26 C 3.230160 2.504412 1.521249 2.531928 2.999773 27 C 3.569412 3.558450 2.528497 3.625198 3.677371 28 C 4.230506 4.694243 3.802968 4.775325 4.685271 29 C 4.586142 5.051946 4.343663 5.125008 5.128704 30 C 4.320973 4.372158 3.842951 4.418890 4.665597 31 C 3.655451 3.097694 2.557470 3.116088 3.629441 32 H 3.125897 4.441733 5.175444 6.581342 7.545492 33 H 1.081482 2.862225 3.513113 4.834736 5.836060 34 H 4.224113 2.612101 1.920591 2.522133 3.114200 35 H 4.919232 2.756662 2.168323 1.093923 2.157349 36 H 8.097493 5.711053 5.859843 4.948266 5.682681 37 H 8.542718 6.506189 6.797135 6.307353 7.053591 38 H 9.975634 8.282289 8.528549 8.268692 8.867382 39 H 8.417617 7.205700 6.898376 7.057238 7.205178 40 H 6.667204 5.065755 4.582061 4.589945 4.777596 41 H 3.818473 3.793138 2.718166 3.868246 3.826081 42 H 5.414333 6.097516 5.427263 6.178236 6.098911 43 H 5.003246 5.053281 4.690701 5.090462 5.379725 44 H 2.758364 1.091994 2.186479 2.829826 4.238526 45 H 3.312804 1.091705 2.178381 2.733835 4.167888 46 H 5.954825 4.192829 2.758011 2.160459 1.092079 47 H 6.793757 4.714334 3.506118 2.173487 1.093150 48 H 5.798505 4.234340 2.812095 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731673 6.613833 5.697835 0.000000 20 C 3.591266 2.536239 1.467993 4.229978 0.000000 21 C 4.719336 3.032382 2.501762 3.717439 1.401130 22 C 5.973000 4.409442 3.771986 2.451849 2.422367 23 C 6.318625 5.208977 4.268146 1.429708 2.800274 24 C 5.530928 4.941833 3.759070 2.453569 2.421994 25 C 4.147833 3.761049 2.481838 3.719789 1.400701 26 C 3.852795 6.226892 5.739579 10.265876 6.742931 27 C 4.873266 7.233872 6.554309 10.517447 7.367853 28 C 6.129252 8.526838 7.908897 11.856986 8.750569 29 C 6.570031 8.971561 8.541868 12.893604 9.534150 30 C 5.856056 8.187006 7.939920 12.698227 9.067048 31 C 4.508421 6.820099 6.580719 11.450638 7.731528 32 H 6.688317 7.830221 6.908326 8.609438 6.949260 33 H 5.700575 7.607676 7.159499 11.135480 7.986579 34 H 2.483597 4.219898 3.197887 7.076826 3.786498 35 H 2.118834 4.259067 4.327728 9.790430 5.694045 36 H 3.491324 1.080408 2.211995 6.608836 2.937746 37 H 4.827944 2.745143 2.728078 4.583871 2.160436 38 H 6.864514 5.076600 4.648538 2.669478 3.407051 39 H 6.172371 5.881471 4.629476 2.673092 3.406299 40 H 3.761163 4.026018 2.677762 4.596302 2.148631 41 H 4.897252 7.141828 6.286023 9.762331 6.913244 42 H 7.636815 10.040788 9.621036 13.913820 10.607290 43 H 6.494985 8.736939 8.632569 13.583279 9.834337 44 H 3.382127 5.117580 4.973207 9.809856 6.076328 45 H 2.537410 3.880328 3.478103 8.047462 4.408027 46 H 2.758993 4.803015 4.190960 8.565549 5.084118 47 H 2.698368 4.505274 4.412769 9.441832 5.596074 48 H 3.433131 5.713492 5.405725 10.231480 6.524685 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411585 1.385470 0.000000 26 C 8.012616 9.050678 9.006034 7.897755 6.689886 27 C 8.695193 9.599907 9.356586 8.136451 7.054975 28 C 10.079007 10.984767 10.719849 9.480500 8.422929 29 C 10.824648 11.830398 11.693698 10.510586 9.371501 30 C 10.292291 11.397806 11.423680 10.334745 9.106948 31 C 8.933768 10.062864 10.147784 9.108613 7.848838 32 H 7.726417 8.140434 7.832568 7.055690 6.582568 33 H 9.019317 9.958292 9.980378 9.054514 8.016838 34 H 5.113294 5.994092 5.829340 4.705901 3.525529 35 H 6.797086 8.064158 8.390533 7.529038 6.155325 36 H 2.933262 4.254303 5.276100 5.284492 4.287104 37 H 1.085476 2.134142 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870549 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145414 1.084336 41 H 8.258617 9.048256 8.672581 7.399974 6.420436 42 H 11.903648 12.898398 12.733806 11.531286 10.414147 43 H 11.011565 12.169545 12.280104 11.238616 9.978224 44 H 7.040245 8.188965 8.494848 7.714744 6.486272 45 H 5.352207 6.446498 6.739424 6.015334 4.828225 46 H 6.441288 7.424556 7.300397 6.139689 4.911831 47 H 6.796919 7.949358 8.099200 7.128027 5.817925 48 H 7.831930 8.930460 8.926156 7.808696 6.529217 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611122 5.560043 6.390639 7.185682 7.225716 33 H 3.025400 3.438825 3.827264 3.878879 3.505776 34 H 3.193729 3.607712 4.993593 5.873767 5.631552 35 H 2.748976 4.031461 4.988183 5.038066 4.081656 36 H 7.280629 8.309332 9.596962 10.010463 9.180828 37 H 8.314879 9.137437 10.505968 11.136347 10.479772 38 H 10.029699 10.623256 12.008892 12.824302 12.346039 39 H 8.121721 8.175743 9.467930 10.592340 10.558361 40 H 5.868477 6.119183 7.467287 8.466227 8.293103 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948756 4.877119 4.928629 4.004486 45 H 3.453038 4.474032 5.692958 6.109529 5.407961 46 H 3.322210 3.670067 4.771205 5.480178 5.254121 47 H 4.008768 4.737810 5.665793 5.992551 5.434388 48 H 2.662393 3.192081 3.949809 4.272452 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490657 0.000000 33 H 3.052304 4.158301 0.000000 34 H 4.430693 4.822239 4.808075 0.000000 35 H 2.807480 7.106730 4.793396 3.518987 0.000000 36 H 7.816811 8.631812 8.543838 5.258348 5.204848 37 H 9.100168 8.215322 9.227685 5.649230 6.812174 38 H 10.996799 8.904224 10.812698 7.019739 8.936637 39 H 9.407923 7.081343 9.301249 4.984557 8.066288 40 H 7.091807 6.215383 7.405786 2.731361 5.606512 41 H 3.368342 5.172655 3.973060 3.164625 4.516603 42 H 3.389503 7.965397 4.643308 6.927119 6.047162 43 H 2.133471 8.032112 4.069582 6.551269 4.550159 44 H 2.775171 5.156292 2.734508 3.611921 2.594812 45 H 4.087958 4.572749 3.812816 2.518251 3.038814 46 H 4.258873 7.272818 6.122206 2.676358 3.059560 47 H 4.440084 8.507057 6.783138 3.933823 2.523647 48 H 3.086975 7.800554 5.644989 3.769885 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313647 0.000000 38 H 4.718788 2.461851 0.000000 39 H 6.299325 4.955672 4.297980 0.000000 40 H 4.754564 4.294940 4.956053 2.478380 0.000000 41 H 8.218176 8.812462 10.093412 7.335956 5.439493 42 H 11.075724 12.220288 13.896810 11.572394 9.489738 43 H 9.680618 11.114263 13.085598 11.515869 9.207522 44 H 6.009806 7.058635 8.999944 8.226035 6.039521 45 H 4.786930 5.462701 7.270662 6.585776 4.512141 46 H 5.816211 6.879727 8.452508 6.364790 4.026395 47 H 5.399168 6.987042 8.883113 7.543775 5.151988 48 H 6.713373 8.115234 9.923406 8.071508 5.684127 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433276 5.925584 4.483958 0.000000 45 H 4.548280 7.165860 6.054869 1.776250 0.000000 46 H 3.505810 6.443046 6.090444 4.754887 4.373843 47 H 4.904114 6.914501 6.016788 4.936838 4.823160 48 H 3.546369 5.176247 4.590446 4.427820 4.729064 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735361 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5089690036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4715535903 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000022 0.000007 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000000885 -0.000000525 2 9 0.000000424 -0.000000525 -0.000000028 3 9 0.000000681 0.000000828 0.000000473 4 8 0.000000153 -0.000000024 0.000000610 5 7 0.000000238 0.000000057 0.000001110 6 7 -0.000000998 0.000000571 0.000000388 7 7 -0.000000742 0.000000926 0.000001044 8 7 -0.000000510 0.000000173 -0.000000986 9 7 -0.000000252 0.000000546 0.000000265 10 6 -0.000001131 0.000000443 0.000000323 11 6 -0.000000689 0.000000099 0.000000065 12 6 -0.000000355 0.000000175 -0.000000090 13 6 0.000000102 -0.000000440 -0.000000257 14 6 0.000000321 -0.000000326 0.000000163 15 6 0.000000732 -0.000000432 -0.000000470 16 6 0.000000547 -0.000000507 0.000000078 17 6 -0.000000313 -0.000000633 -0.000001080 18 6 0.000000054 -0.000000358 -0.000000095 19 6 0.000000138 -0.000000429 0.000000611 20 6 0.000000153 -0.000000297 -0.000000379 21 6 -0.000000316 -0.000000650 -0.000000245 22 6 -0.000000542 -0.000000055 -0.000000008 23 6 -0.000000111 0.000000168 -0.000000135 24 6 -0.000000086 0.000000275 -0.000000150 25 6 0.000000298 0.000000221 -0.000000072 26 6 -0.000000041 0.000000392 0.000000133 27 6 0.000000643 0.000000359 0.000000065 28 6 0.000000769 0.000000463 0.000000182 29 6 0.000000525 0.000000427 0.000000086 30 6 0.000000261 0.000000145 -0.000000108 31 6 -0.000000300 -0.000000331 0.000000061 32 1 -0.000000684 0.000000763 0.000000888 33 1 -0.000000365 0.000000369 0.000000510 34 1 0.000000136 0.000000243 -0.000000336 35 1 0.000000121 -0.000000351 -0.000000596 36 1 -0.000000613 -0.000001048 -0.000000341 37 1 -0.000000640 -0.000000701 -0.000000232 38 1 -0.000000572 -0.000000397 0.000000027 39 1 0.000000192 0.000000379 0.000000286 40 1 0.000000157 0.000000004 0.000000243 41 1 0.000000378 0.000000655 0.000000201 42 1 0.000000623 0.000000546 0.000000094 43 1 0.000000171 -0.000000011 -0.000000134 44 1 -0.000000730 -0.000000140 -0.000000039 45 1 -0.000000391 -0.000000174 -0.000000162 46 1 0.000000573 0.000000023 -0.000000401 47 1 0.000000955 -0.000000298 -0.000000665 48 1 0.000000793 -0.000000237 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001131 RMS 0.000000471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000897 RMS 0.000000178 Search for a local minimum. Step number 101 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 3.41D-11 DEPred=-2.48D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00263 0.00343 0.00392 0.00439 Eigenvalues --- 0.00598 0.00803 0.01024 0.01407 0.01467 Eigenvalues --- 0.01511 0.01857 0.01989 0.02020 0.02055 Eigenvalues --- 0.02119 0.02130 0.02136 0.02149 0.02183 Eigenvalues --- 0.02196 0.02212 0.02233 0.02238 0.02253 Eigenvalues --- 0.02263 0.02283 0.02312 0.02404 0.02438 Eigenvalues --- 0.02581 0.03145 0.03674 0.04303 0.04440 Eigenvalues --- 0.04764 0.05059 0.05203 0.05364 0.05583 Eigenvalues --- 0.05635 0.05673 0.05810 0.06993 0.07148 Eigenvalues --- 0.07971 0.08254 0.08423 0.09326 0.11712 Eigenvalues --- 0.13005 0.14368 0.14595 0.14845 0.15083 Eigenvalues --- 0.15534 0.15642 0.15773 0.15843 0.15929 Eigenvalues --- 0.15964 0.15989 0.16027 0.17054 0.17767 Eigenvalues --- 0.18142 0.19323 0.19689 0.20001 0.21086 Eigenvalues --- 0.21777 0.22079 0.22290 0.22519 0.22803 Eigenvalues --- 0.23419 0.23581 0.23903 0.24108 0.24643 Eigenvalues --- 0.24800 0.25002 0.25148 0.25875 0.27304 Eigenvalues --- 0.27899 0.29058 0.29812 0.30567 0.30889 Eigenvalues --- 0.32379 0.33337 0.33958 0.34286 0.34393 Eigenvalues --- 0.34436 0.34652 0.34898 0.35073 0.35276 Eigenvalues --- 0.35448 0.35519 0.35556 0.35582 0.35917 Eigenvalues --- 0.36174 0.36282 0.36589 0.37051 0.37067 Eigenvalues --- 0.38735 0.39280 0.39870 0.41439 0.42076 Eigenvalues --- 0.42574 0.43575 0.44965 0.45485 0.46112 Eigenvalues --- 0.46216 0.46747 0.46958 0.47428 0.47851 Eigenvalues --- 0.47889 0.48938 0.50868 0.51611 0.51982 Eigenvalues --- 0.52644 0.53473 0.55565 0.57573 0.59754 Eigenvalues --- 0.63672 0.65402 1.24710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.65163725D-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= 1.76497511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00001 -0.00001 3.14457 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17170 -0.00000 0.00000 -0.00000 -0.00000 1.17170 D6 -0.94569 0.00000 0.00000 -0.00000 -0.00000 -0.94569 D7 -3.04305 0.00000 0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06965 0.00000 0.00000 0.00001 0.00001 3.06966 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D12 -3.06206 -0.00000 0.00000 -0.00001 -0.00001 -3.06207 D13 0.08159 0.00000 0.00000 -0.00000 -0.00000 0.08158 D14 -1.59785 0.00000 0.00000 -0.00001 -0.00001 -1.59786 D15 2.54298 -0.00000 0.00000 -0.00001 -0.00001 2.54297 D16 0.49280 -0.00000 0.00000 -0.00001 -0.00001 0.49279 D17 1.44374 0.00000 0.00000 -0.00000 -0.00000 1.44374 D18 -0.69861 -0.00000 0.00000 -0.00001 -0.00001 -0.69862 D19 -2.74879 0.00000 0.00000 -0.00001 -0.00001 -2.74880 D20 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D23 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 0.00000 0.00000 0.00000 0.00000 0.00853 D25 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D26 -0.00698 0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13765 D28 0.01338 0.00000 0.00000 0.00000 0.00000 0.01338 D29 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D30 0.88567 -0.00000 0.00000 -0.00001 -0.00001 0.88567 D31 3.00946 -0.00000 0.00000 -0.00001 -0.00001 3.00945 D32 -1.15989 -0.00000 0.00000 -0.00001 -0.00001 -1.15990 D33 3.01984 0.00000 0.00000 -0.00000 -0.00000 3.01983 D34 -1.13957 0.00000 0.00000 -0.00000 -0.00000 -1.13957 D35 0.97427 -0.00000 0.00000 -0.00000 -0.00000 0.97427 D36 -1.16879 0.00000 0.00000 -0.00000 -0.00000 -1.16879 D37 0.95499 -0.00000 0.00000 -0.00000 -0.00000 0.95499 D38 3.06883 -0.00000 0.00000 -0.00001 -0.00001 3.06883 D39 -1.01890 -0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10531 0.00000 0.00000 0.00000 0.00000 1.10532 D41 -3.11270 0.00000 0.00000 0.00000 0.00000 -3.11269 D42 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00000 -1.01444 D44 1.05073 0.00000 0.00000 0.00000 0.00000 1.05073 D45 1.04332 0.00000 0.00000 0.00000 0.00000 1.04332 D46 -3.11565 0.00000 0.00000 0.00000 0.00000 -3.11565 D47 -1.05047 0.00000 0.00000 0.00000 0.00000 -1.05047 D48 -0.03800 -0.00000 0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D50 2.03993 0.00000 0.00000 0.00000 0.00000 2.03994 D51 -1.06657 0.00000 0.00000 0.00000 0.00000 -1.06657 D52 -2.13566 -0.00000 0.00000 0.00000 0.00000 -2.13566 D53 1.04102 -0.00000 0.00000 0.00000 0.00000 1.04102 D54 0.99649 0.00000 0.00000 0.00000 0.00000 0.99649 D55 3.09549 0.00000 0.00000 0.00000 0.00000 3.09549 D56 -1.08990 0.00000 0.00000 0.00000 0.00000 -1.08990 D57 -1.13173 0.00000 0.00000 -0.00000 -0.00000 -1.13173 D58 0.96728 0.00000 0.00000 0.00000 0.00000 0.96728 D59 3.06507 -0.00000 0.00000 -0.00000 -0.00000 3.06507 D60 3.07719 -0.00000 0.00000 0.00000 0.00000 3.07719 D61 -1.10699 -0.00000 0.00000 0.00000 0.00000 -1.10699 D62 0.99080 -0.00000 0.00000 -0.00000 -0.00000 0.99080 D63 2.36181 0.00000 0.00000 0.00002 0.00002 2.36183 D64 -0.79166 0.00000 0.00000 0.00001 0.00001 -0.79165 D65 -1.78416 0.00000 0.00000 0.00002 0.00002 -1.78414 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-0.00000 0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D91 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13956 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.329411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932661 6.655191 2 9 0 -2.048458 10.786318 2.831780 3 9 0 2.369591 9.510070 -0.033300 4 8 0 1.063261 8.401869 4.432473 5 7 0 1.116152 11.122836 5.115053 6 7 0 2.082051 10.826800 6.007290 7 7 0 2.796590 12.409264 4.554808 8 7 0 -0.504008 7.371626 6.474170 9 7 0 3.790335 4.335393 11.992557 10 6 0 3.063900 11.625428 5.630495 11 6 0 1.562591 12.059148 4.254262 12 6 0 -0.124551 10.393505 5.118204 13 6 0 -0.076255 9.167879 4.167953 14 6 0 -1.366544 8.305733 4.350764 15 6 0 -1.345541 7.084250 3.427064 16 6 0 -1.491307 7.859255 5.778577 17 6 0 -2.204450 7.262030 8.025260 18 6 0 -0.879868 7.033828 7.754589 19 6 0 3.001854 4.797991 11.275755 20 6 0 0.115779 6.469313 8.673837 21 6 0 -0.119552 6.404986 10.053565 22 6 0 0.820891 5.856440 10.908802 23 6 0 2.028329 5.364743 10.395352 24 6 0 2.278097 5.434411 9.019397 25 6 0 1.328984 5.981803 8.171414 26 6 0 0.036606 9.654008 2.730893 27 6 0 1.163764 9.344270 1.971469 28 6 0 1.277960 9.821959 0.674981 29 6 0 0.301314 10.612547 0.089009 30 6 0 -0.827806 10.929821 0.836436 31 6 0 -0.939404 10.449644 2.130136 32 1 0 4.007932 11.647183 6.157372 33 1 0 0.960227 12.445480 3.443394 34 1 0 0.944308 8.018630 5.319623 35 1 0 -2.230678 8.930535 4.106708 36 1 0 -2.751809 7.052568 8.932898 37 1 0 -1.038860 6.806186 10.468500 38 1 0 0.634331 5.812783 11.976574 39 1 0 3.215013 5.056830 8.623777 40 1 0 1.516956 6.032190 7.104685 41 1 0 1.949474 8.739802 2.406815 42 1 0 0.429799 10.968734 -0.926752 43 1 0 -1.624430 11.544371 0.431898 44 1 0 -0.941878 11.060913 4.837143 45 1 0 -0.279920 10.058416 6.145528 46 1 0 -0.449783 6.490513 3.621304 47 1 0 -2.227578 6.459931 3.592030 48 1 0 -1.333188 7.398117 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646095 4.234456 4.783068 0.000000 5 N 5.422759 3.916802 5.538743 2.805775 0.000000 6 N 5.875144 5.210241 6.189118 3.065660 1.347844 7 N 7.611269 5.392334 5.444116 4.367907 2.189211 8 N 2.554530 5.226132 7.428168 2.772411 4.306239 9 N 9.348536 12.634309 13.168790 9.007109 10.026000 10 C 7.164581 5.888388 6.085670 3.978586 2.076536 11 C 6.596565 4.084510 5.052944 3.695508 1.347943 12 C 4.077561 3.013877 5.791304 2.418210 1.439193 13 C 4.024874 2.879980 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884654 2.433079 3.831968 15 C 3.720684 3.814940 5.626805 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938068 4.229665 17 C 1.715597 6.278311 9.534985 4.988516 5.865281 18 C 2.543125 6.299273 8.794429 4.084573 5.260345 19 C 8.189818 11.518092 12.267770 7.973493 9.028498 20 C 3.982412 7.579584 9.494215 4.756224 5.943144 21 C 4.703172 8.664349 10.843534 6.081387 6.940747 22 C 6.076482 9.888132 11.639462 6.962815 7.835153 23 C 6.764797 10.159788 11.227510 6.761022 7.865701 24 C 6.291200 9.254653 9.928278 5.596562 6.996584 25 C 4.975422 7.937391 8.991600 4.461727 5.984719 26 C 5.246044 2.374825 3.619987 2.348883 3.001182 27 C 6.417180 3.624639 2.345338 2.637188 3.612158 28 C 7.585796 4.080052 1.338132 4.022624 4.629547 29 C 7.818348 3.615856 2.346953 4.932884 5.117175 30 C 6.893052 2.343497 3.604925 4.785202 4.703487 31 C 5.569073 1.354863 4.063583 3.674889 3.686222 32 H 7.937930 6.962794 6.750988 4.709397 3.118294 33 H 6.803102 3.489853 4.763438 4.164095 2.137322 34 H 4.155316 4.775574 5.736690 0.973682 3.115682 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453375 7.187436 10.614177 6.052206 6.790003 37 H 4.428950 8.670654 11.367336 6.587772 7.206728 38 H 6.778183 10.749915 12.685351 7.987541 8.689608 39 H 7.116374 9.699402 9.771953 5.778092 7.315244 40 H 4.911491 7.319264 7.985829 3.600268 5.480324 41 H 6.564639 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975899 6.082618 43 H 7.323761 2.552230 4.506329 5.753574 5.442465 44 H 4.157447 2.306816 6.090333 3.354826 2.077632 45 H 3.481505 3.826029 6.745259 2.735478 2.035653 46 H 4.211277 4.651135 5.515680 2.569159 5.112910 47 H 3.483181 4.396328 6.601540 3.912428 5.936566 48 H 4.615697 3.492193 4.898577 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321052 0.000000 9 N 8.993332 11.022479 7.623167 0.000000 10 C 1.320533 1.357555 5.615745 9.702997 0.000000 11 C 2.204910 1.317445 5.583161 11.157977 2.082320 12 C 2.418122 3.593573 3.333824 9.964124 3.456341 13 C 3.285341 4.348503 2.954342 9.976365 4.247252 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693210 6.839944 3.174212 10.358624 6.702282 16 C 4.650540 6.370734 1.302456 8.884080 5.912352 17 C 5.929071 7.971729 2.304212 7.761578 7.247735 18 C 5.119830 7.256049 1.376535 6.859498 6.414661 19 C 8.059113 10.156020 6.478417 1.161681 8.859273 20 C 5.473975 7.709486 2.456998 5.391649 6.673745 21 C 6.385283 8.648212 3.727501 4.830126 7.546585 22 C 7.093647 9.338958 4.870021 3.507948 8.134670 23 C 7.006572 9.182999 5.080943 2.591387 7.935519 24 C 6.179732 8.297588 4.239232 3.512034 7.101468 25 C 5.359529 7.519706 2.858690 4.834257 6.427808 26 C 4.036591 4.305301 4.417426 11.320625 4.632353 27 C 4.396475 4.328273 5.191060 11.506951 4.711970 28 C 5.485416 4.904431 6.542946 12.825832 5.567692 29 C 6.184091 5.421988 7.205720 13.902172 6.274223 30 C 5.934274 5.399193 6.674552 13.757643 6.213874 31 C 4.929885 4.865881 5.341760 12.530836 5.446230 32 H 2.098706 2.148565 6.224013 9.357296 1.081327 33 H 3.232983 2.146807 6.088809 12.119043 3.143459 34 H 3.106955 4.826341 1.961941 8.135979 4.195034 35 H 5.080125 6.129908 3.319106 10.934100 6.133264 36 H 6.794867 8.868292 3.346603 7.716489 8.101814 37 H 6.768148 9.004272 4.069454 5.634598 7.966432 38 H 7.928973 10.162261 5.831145 3.484723 8.942169 39 H 6.436006 8.413672 4.879570 3.492870 7.220046 40 H 4.950949 6.986158 2.505181 5.651430 5.987536 41 H 4.163719 4.335485 4.943163 10.708596 4.467761 42 H 7.129587 6.142013 8.281596 14.906473 7.096986 43 H 6.733343 6.106705 7.428069 14.660760 7.000887 44 H 3.250877 3.984207 4.059856 10.900753 4.122419 45 H 2.487656 4.185904 2.716075 9.138255 3.728528 46 H 5.559361 6.814835 2.986326 9.628136 6.538361 47 H 6.593628 7.846259 3.479744 10.549777 7.670557 48 H 6.047749 6.848024 4.177148 11.314925 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171009 4.752167 4.800030 3.910668 4.681104 18 C 6.593310 4.336872 4.250167 3.666145 4.352800 19 C 10.202806 8.888173 8.893342 8.907450 9.258984 20 C 7.271325 5.300902 5.255676 4.925310 5.481080 21 C 8.272308 6.345557 6.501991 6.139199 6.773106 22 C 9.127246 7.416862 7.563699 7.334287 7.885261 23 C 9.096426 7.600765 7.594315 7.530713 7.930747 24 C 8.191801 6.751639 6.558831 6.582099 6.864904 25 C 7.234140 5.558595 5.305986 5.221484 5.556738 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569421 3.558453 2.528498 3.625198 3.677371 28 C 4.230518 4.694245 3.802969 4.775325 4.685272 29 C 4.586154 5.051945 4.343663 5.125007 5.128706 30 C 4.320985 4.372155 3.842951 4.418889 4.665600 31 C 3.655461 3.097691 2.557468 3.116086 3.629442 32 H 3.125897 4.441733 5.175454 6.581345 7.545502 33 H 1.081481 2.862226 3.513112 4.834738 5.836063 34 H 4.224104 2.612099 1.920590 2.522132 3.114202 35 H 4.919236 2.756660 2.168322 1.093923 2.157348 36 H 8.097501 5.711062 5.859849 4.948265 5.682675 37 H 8.542711 6.506188 6.797139 6.307354 7.053594 38 H 9.975613 8.282280 8.528550 8.268693 8.867392 39 H 8.417578 7.205680 6.898372 7.057243 7.205200 40 H 6.667174 5.065739 4.582059 4.589951 4.777616 41 H 3.818481 3.793144 2.718168 3.868246 3.826080 42 H 5.414344 6.097515 5.427263 6.178236 6.098915 43 H 5.003256 5.053276 4.690700 5.090461 5.379729 44 H 2.758367 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954828 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032383 2.501762 3.717440 1.401131 22 C 5.973001 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941834 3.759071 2.453570 2.421994 25 C 4.147836 3.761050 2.481839 3.719790 1.400701 26 C 3.852796 6.226894 5.739581 10.265879 6.742932 27 C 4.873268 7.233877 6.554315 10.517460 7.367862 28 C 6.129253 8.526841 7.908903 11.857002 8.750578 29 C 6.570030 8.971561 8.541870 12.893614 9.534154 30 C 5.856054 8.187004 7.939919 12.698229 9.067047 31 C 4.508418 6.820096 6.580715 11.450635 7.731525 32 H 6.688311 7.830214 6.908308 8.609382 6.949229 33 H 5.700576 7.607683 7.159493 11.135449 7.986564 34 H 2.483598 4.219905 3.197892 7.076830 3.786502 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211996 6.608838 2.937747 37 H 4.827943 2.745144 2.728079 4.583872 2.160437 38 H 6.864514 5.076601 4.648538 2.669479 3.407051 39 H 6.172374 5.881472 4.629477 2.673092 3.406299 40 H 3.761166 4.026018 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762350 6.913257 42 H 7.636815 10.040789 9.621039 13.913832 10.607295 43 H 6.494981 8.736934 8.632565 13.583276 9.834333 44 H 3.382127 5.117587 4.973203 9.809839 6.076319 45 H 2.537404 3.880333 3.478095 8.047443 4.408014 46 H 2.758995 4.803012 4.190967 8.565574 5.084132 47 H 2.698369 4.505267 4.412775 9.441856 5.596086 48 H 3.433132 5.713488 5.405729 10.231499 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012618 9.050681 9.006036 7.897757 6.689888 27 C 8.695203 9.599919 9.356597 8.136463 7.054984 28 C 10.079017 10.984778 10.719863 9.480514 8.422940 29 C 10.824652 11.830403 11.693706 10.510595 9.371509 30 C 10.292289 11.397805 11.423680 10.334748 9.106950 31 C 8.933764 10.062860 10.147781 9.108611 7.848837 32 H 7.726388 8.140394 7.832518 7.055639 6.582526 33 H 9.019305 9.958273 9.980351 9.054484 8.016813 34 H 5.113302 5.994099 5.829344 4.705902 3.525529 35 H 6.797085 8.064157 8.390534 7.529040 6.155327 36 H 2.933264 4.254305 5.276102 5.284493 4.287105 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258633 9.048274 8.672599 7.399990 6.420450 42 H 11.903652 12.898404 12.733815 11.531297 10.414156 43 H 11.011559 12.169539 12.280101 11.238615 9.978223 44 H 7.040237 8.188953 8.494832 7.714727 6.486258 45 H 5.352198 6.446485 6.739405 6.015313 4.828205 46 H 6.441300 7.424573 7.300419 6.139714 4.911853 47 H 6.796928 7.949372 8.099221 7.128051 5.817947 48 H 7.831938 8.930471 8.926172 7.808714 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611144 5.560079 6.390681 7.185717 7.225740 33 H 3.025401 3.438822 3.827261 3.878880 3.505782 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280632 8.309338 9.596966 10.010464 9.180826 37 H 8.314883 9.137448 10.505977 11.136350 10.479769 38 H 10.029701 10.623268 12.008904 12.824307 12.346036 39 H 8.121724 8.175755 9.467946 10.592351 10.558366 40 H 5.868480 6.119193 7.467300 8.466237 8.293108 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322214 3.670070 4.771210 5.480185 5.254127 47 H 4.008767 4.737809 5.665793 5.992552 5.434389 48 H 2.662394 3.192079 3.949809 4.272454 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430692 4.822241 4.808066 0.000000 35 H 2.807475 7.106732 4.793402 3.518987 0.000000 36 H 7.816809 8.631808 8.543850 5.258357 5.204848 37 H 9.100164 8.215301 9.227682 5.649240 6.812172 38 H 10.996794 8.904185 10.812680 7.019747 8.936635 39 H 9.407922 7.081287 9.301214 4.984556 8.066291 40 H 7.091808 6.215344 7.405761 2.731358 5.606516 41 H 3.368342 5.172696 3.973053 3.164632 4.516601 42 H 3.389503 7.965434 4.643308 6.927123 6.047157 43 H 2.133472 8.032131 4.069590 6.551269 4.550154 44 H 2.775165 5.156290 2.734514 3.611921 2.594812 45 H 4.087952 4.572744 3.812817 2.518250 3.038809 46 H 4.258876 7.272833 6.122207 2.676362 3.059560 47 H 4.440083 8.507064 6.783141 3.933825 2.523646 48 H 3.086977 7.800570 5.644992 3.769885 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313649 0.000000 38 H 4.718790 2.461850 0.000000 39 H 6.299325 4.955672 4.297980 0.000000 40 H 4.754565 4.294941 4.956054 2.478380 0.000000 41 H 8.218186 8.812478 10.093430 7.335972 5.439505 42 H 11.075725 12.220292 13.896816 11.572408 9.489750 43 H 9.680613 11.114255 13.085590 11.515871 9.207526 44 H 6.009816 7.058632 8.999933 8.226017 6.039508 45 H 4.786939 5.462699 7.270650 6.585753 4.512121 46 H 5.816206 6.879735 8.452524 6.364818 4.026421 47 H 5.399158 6.987044 8.883125 7.543803 5.152014 48 H 6.713368 8.115237 9.923416 8.071530 5.684147 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483948 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505812 6.443054 6.090451 4.754889 4.373842 47 H 4.904112 6.914503 6.016789 4.936838 4.823155 48 H 3.546364 5.176251 4.590453 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085853769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711699961 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000014 -0.000006 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000076 -0.000000799 -0.000000641 2 9 0.000000021 -0.000000364 -0.000000306 3 9 0.000000817 0.000000835 0.000000399 4 8 0.000000236 0.000000257 0.000000106 5 7 -0.000000543 0.000000285 0.000000253 6 7 -0.000000666 0.000000265 0.000000551 7 7 -0.000000821 0.000000584 0.000000719 8 7 -0.000000026 -0.000000289 -0.000000213 9 7 -0.000000179 0.000000244 0.000000357 10 6 -0.000000634 0.000000695 0.000000598 11 6 -0.000000505 0.000000382 0.000000504 12 6 -0.000000341 -0.000000092 0.000000032 13 6 0.000000076 -0.000000056 -0.000000041 14 6 0.000000234 -0.000000296 -0.000000321 15 6 0.000000663 -0.000000246 -0.000000421 16 6 0.000000141 -0.000000455 -0.000000364 17 6 -0.000000086 -0.000000775 -0.000000521 18 6 -0.000000026 -0.000000448 -0.000000279 19 6 -0.000000119 0.000000185 0.000000263 20 6 -0.000000144 -0.000000247 -0.000000189 21 6 -0.000000356 -0.000000422 -0.000000356 22 6 -0.000000486 -0.000000225 -0.000000096 23 6 -0.000000184 0.000000007 0.000000054 24 6 0.000000071 0.000000185 0.000000010 25 6 0.000000019 0.000000100 -0.000000018 26 6 0.000000175 0.000000169 0.000000034 27 6 0.000000429 0.000000429 0.000000262 28 6 0.000000558 0.000000545 0.000000269 29 6 0.000000443 0.000000424 0.000000127 30 6 0.000000233 0.000000061 0.000000046 31 6 0.000000108 -0.000000055 -0.000000090 32 1 -0.000000816 0.000000756 0.000000881 33 1 -0.000000494 0.000000260 0.000000447 34 1 0.000000126 0.000000159 0.000000052 35 1 0.000000158 -0.000000478 -0.000000418 36 1 -0.000000285 -0.000000926 -0.000000659 37 1 -0.000000482 -0.000000686 -0.000000359 38 1 -0.000000545 -0.000000410 -0.000000083 39 1 0.000000251 0.000000398 0.000000257 40 1 0.000000270 0.000000132 0.000000065 41 1 0.000000518 0.000000574 0.000000306 42 1 0.000000590 0.000000471 0.000000173 43 1 0.000000235 -0.000000106 -0.000000127 44 1 -0.000000474 -0.000000213 -0.000000033 45 1 -0.000000479 -0.000000199 0.000000030 46 1 0.000000770 -0.000000039 -0.000000289 47 1 0.000000826 -0.000000412 -0.000000606 48 1 0.000000805 -0.000000162 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000926 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 Search for a local minimum. Step number 102 out of a maximum of 288 All quantities 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 25 26 29 30 31 35 36 38 39 40 41 43 44 45 46 47 48 49 51 52 53 54 55 56 59 60 61 62 63 64 66 67 68 69 72 73 74 75 76 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 102 DE= -3.32D-11 DEPred=-2.33D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 Eigenvalues --- 0.00000 0.00003 0.00148 0.00293 0.00368 Eigenvalues --- 0.00419 0.00747 0.00898 0.01074 0.01440 Eigenvalues --- 0.01527 0.01809 0.01877 0.01976 0.02029 Eigenvalues --- 0.02081 0.02131 0.02134 0.02142 0.02172 Eigenvalues --- 0.02191 0.02211 0.02221 0.02234 0.02251 Eigenvalues --- 0.02264 0.02281 0.02310 0.02415 0.02565 Eigenvalues --- 0.02589 0.02917 0.03252 0.03702 0.04473 Eigenvalues --- 0.04558 0.04925 0.05056 0.05163 0.05471 Eigenvalues --- 0.05574 0.05755 0.05866 0.06244 0.06491 Eigenvalues --- 0.07698 0.08001 0.08485 0.09247 0.11340 Eigenvalues --- 0.12964 0.13753 0.14418 0.14705 0.15144 Eigenvalues --- 0.15469 0.15592 0.15676 0.15806 0.15910 Eigenvalues --- 0.15945 0.15976 0.16000 0.16501 0.17531 Eigenvalues --- 0.17830 0.19152 0.19354 0.19704 0.20334 Eigenvalues --- 0.21617 0.22063 0.22235 0.22337 0.22714 Eigenvalues --- 0.23056 0.23630 0.23798 0.24027 0.24541 Eigenvalues --- 0.24741 0.24945 0.24965 0.25981 0.26286 Eigenvalues --- 0.27655 0.28672 0.28999 0.29894 0.30278 Eigenvalues --- 0.32222 0.32600 0.33344 0.33866 0.34174 Eigenvalues --- 0.34432 0.34572 0.34802 0.34994 0.35125 Eigenvalues --- 0.35285 0.35478 0.35518 0.35563 0.35832 Eigenvalues --- 0.35945 0.36134 0.36935 0.37030 0.37358 Eigenvalues --- 0.38231 0.39093 0.39617 0.40011 0.41527 Eigenvalues --- 0.42622 0.43268 0.45146 0.45411 0.46102 Eigenvalues --- 0.46310 0.47067 0.47181 0.47475 0.47739 Eigenvalues --- 0.47962 0.48839 0.49744 0.51619 0.51781 Eigenvalues --- 0.53116 0.54274 0.55200 0.58428 0.59984 Eigenvalues --- 0.61706 0.67290 1.23917 Eigenvalue 1 is 9.99D-10 Eigenvector: D27 D2 D58 D59 D55 1 -0.23694 0.21938 -0.20854 -0.20052 -0.19939 D14 D57 D56 D34 D54 1 0.19892 -0.19514 -0.19137 0.19088 -0.18599 Eigenvalue 2 is 3.37D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.38482 -0.37403 -0.36578 -0.35484 -0.34405 D68 D46 D47 D6 D5 1 -0.33580 0.12492 0.12481 0.11960 0.11379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.17944092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00016540 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 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00001 -0.00001 2.64240 R6 1.83999 -0.00000 0.00000 -0.00001 -0.00001 1.83998 R7 2.54706 0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00001 -0.00001 2.46128 R14 2.60127 -0.00000 0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 -0.00002 -0.00002 2.87473 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00001 0.00001 2.77411 R32 2.70176 0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00001 -0.00001 2.64783 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62001 R48 2.62816 0.00000 0.00000 0.00001 0.00001 2.62817 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 -0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95210 A16 1.91235 -0.00000 0.00000 0.00002 0.00002 1.91237 A17 1.85490 0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 0.00000 0.00000 0.00003 0.00003 1.92674 A19 1.91590 -0.00000 0.00000 -0.00003 -0.00003 1.91586 A20 1.89999 -0.00000 0.00000 -0.00002 -0.00002 1.89998 A21 1.92009 -0.00000 0.00000 -0.00001 -0.00001 1.92008 A22 1.92681 0.00000 0.00000 0.00002 0.00002 1.92683 A23 1.86848 -0.00000 0.00000 0.00001 0.00001 1.86849 A24 1.91610 -0.00000 0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 0.00000 0.00000 0.00001 0.00001 1.90545 A26 1.92634 -0.00000 0.00000 -0.00002 -0.00002 1.92632 A27 1.93710 0.00000 0.00000 0.00001 0.00001 1.93710 A28 1.92198 0.00000 0.00000 -0.00001 -0.00001 1.92197 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88711 A30 1.91513 -0.00000 0.00000 0.00001 0.00001 1.91514 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 0.00000 -0.00001 -0.00001 1.89274 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00001 0.00001 1.92708 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 0.00001 0.00001 2.16074 A42 1.92787 0.00000 0.00000 -0.00001 -0.00001 1.92786 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A44 2.24339 0.00000 0.00000 0.00001 0.00001 2.24340 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00001 0.00001 2.08479 A47 2.20883 -0.00000 0.00000 -0.00002 -0.00002 2.20882 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00001 0.00001 2.09057 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09213 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 0.00001 0.00001 2.09859 A67 2.13779 0.00000 0.00000 -0.00001 -0.00001 2.13778 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04631 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13374 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07823 A81 2.08444 0.00000 0.00000 -0.00001 -0.00001 2.08443 A82 2.05299 -0.00000 0.00000 0.00001 0.00001 2.05300 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00004 -0.00004 3.13959 A85 3.14457 0.00000 0.00000 0.00008 0.00008 3.14465 D1 -0.00055 -0.00000 0.00000 0.00003 0.00003 -0.00052 D2 3.13027 -0.00000 0.00000 0.00012 0.00012 3.13039 D3 0.00785 -0.00000 0.00000 -0.00001 -0.00001 0.00783 D4 -3.10852 0.00000 0.00000 -0.00003 -0.00003 -3.10855 D5 1.17170 -0.00000 0.00000 0.00005 0.00005 1.17175 D6 -0.94569 -0.00000 0.00000 0.00006 0.00006 -0.94563 D7 -3.04305 0.00000 0.00000 0.00007 0.00007 -3.04298 D8 0.00975 -0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00006 -0.00006 3.06959 D10 -0.01215 0.00000 0.00000 -0.00004 -0.00004 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-0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00001 0.00001 0.00104 D123 -0.00786 -0.00000 0.00000 -0.00002 -0.00002 -0.00788 D124 -3.14062 -0.00000 0.00000 -0.00001 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000822 0.000006 NO RMS Displacement 0.000165 0.000004 NO Predicted change in Energy=-3.736779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989495 7.932755 6.655143 2 9 0 -2.048444 10.786281 2.831897 3 9 0 2.369530 9.510198 -0.033383 4 8 0 1.063350 8.401869 4.432420 5 7 0 1.116094 11.122832 5.115095 6 7 0 2.082066 10.826740 6.007230 7 7 0 2.796443 12.409384 4.554863 8 7 0 -0.503976 7.371482 6.474084 9 7 0 3.790130 4.335293 11.992718 10 6 0 3.063869 11.625425 5.630434 11 6 0 1.562448 12.059229 4.254349 12 6 0 -0.124554 10.393411 5.118242 13 6 0 -0.076198 9.167835 4.167926 14 6 0 -1.366461 8.305650 4.350685 15 6 0 -1.345404 7.084179 3.426967 16 6 0 -1.491246 7.859158 5.778490 17 6 0 -2.204371 7.262181 8.025249 18 6 0 -0.879816 7.033838 7.754546 19 6 0 3.001750 4.797962 11.275854 20 6 0 0.115806 6.469329 8.673829 21 6 0 -0.119477 6.405208 10.053574 22 6 0 0.820933 5.856662 10.908844 23 6 0 2.028275 5.364726 10.395415 24 6 0 2.277995 5.434170 9.019444 25 6 0 1.328930 5.981590 8.171424 26 6 0 0.036630 9.654021 2.730892 27 6 0 1.163769 9.344322 1.971422 28 6 0 1.277919 9.822052 0.674944 29 6 0 0.301243 10.612652 0.089033 30 6 0 -0.827860 10.929883 0.836511 31 6 0 -0.939413 10.449654 2.130195 32 1 0 4.007942 11.647151 6.157239 33 1 0 0.960013 12.445620 3.443561 34 1 0 0.944388 8.018542 5.319526 35 1 0 -2.230610 8.930426 4.106619 36 1 0 -2.751718 7.052866 8.932929 37 1 0 -1.038713 6.806585 10.468497 38 1 0 0.634412 5.813183 11.976629 39 1 0 3.214836 5.056395 8.623833 40 1 0 1.516863 6.031800 7.104681 41 1 0 1.949495 8.739839 2.406720 42 1 0 0.429684 10.968866 -0.926724 43 1 0 -1.624514 11.544423 0.432018 44 1 0 -0.941962 11.060774 4.837292 45 1 0 -0.279841 10.058225 6.145546 46 1 0 -0.449590 6.490508 3.621158 47 1 0 -2.227381 6.459789 3.591971 48 1 0 -1.333126 7.398050 2.380135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862653 0.000000 3 F 8.714577 5.418184 0.000000 4 O 4.646086 4.234425 4.783085 0.000000 5 N 5.422564 3.916703 5.538819 2.805791 0.000000 6 N 5.875004 5.210133 6.189097 3.065585 1.347842 7 N 7.611075 5.392218 5.444221 4.367927 2.189212 8 N 2.554528 5.226065 7.428208 2.772472 4.306286 9 N 9.348516 12.634272 13.169087 9.007246 10.026109 10 C 7.164429 5.888269 6.085648 3.978520 2.076536 11 C 6.596346 4.084398 5.053078 3.695550 1.347945 12 C 4.077350 3.013814 5.791352 2.418203 1.439191 13 C 4.024794 2.879947 4.873376 1.398296 2.478044 14 C 2.843205 2.987532 5.884609 2.433089 3.831960 15 C 3.720785 3.814962 5.626751 2.923925 5.021899 16 C 1.737436 4.190577 7.170035 2.938095 4.229644 17 C 1.715599 6.278097 9.534973 4.988518 5.865076 18 C 2.543125 6.299126 8.794455 4.084596 5.260250 19 C 8.189806 11.518022 12.267996 7.973590 9.028546 20 C 3.982412 7.579461 9.494299 4.756270 5.943085 21 C 4.703162 8.664140 10.843561 6.081373 6.940546 22 C 6.076471 9.887949 11.639536 6.962823 7.834998 23 C 6.764793 10.159710 11.227699 6.761111 7.865725 24 C 6.291208 9.254669 9.928548 5.596730 6.996773 25 C 4.975434 7.937396 8.991818 4.461887 5.984882 26 C 5.245944 2.374816 3.619990 2.348880 3.001178 27 C 6.417115 3.624635 2.345340 2.637197 3.612208 28 C 7.585713 4.080058 1.338132 4.022634 4.629595 29 C 7.818223 3.615865 2.346956 4.932887 5.117183 30 C 6.892889 2.343505 3.604931 4.785195 4.703453 31 C 5.568911 1.354863 4.063589 3.674877 3.686177 32 H 7.937806 6.962673 6.750909 4.709297 3.118294 33 H 6.802854 3.489750 4.763673 4.164186 2.137324 34 H 4.155318 4.775534 5.736698 0.973678 3.115749 35 H 2.840111 2.258826 6.215870 3.351969 4.126027 36 H 2.453376 7.187181 10.614161 6.052201 6.789731 37 H 4.428937 8.670363 11.367284 6.587703 7.206393 38 H 6.778164 10.749677 12.685383 7.987514 8.689364 39 H 7.116383 9.699497 9.772323 5.778324 7.315574 40 H 4.911515 7.319371 7.986129 3.600539 5.480664 41 H 6.564610 4.511343 2.593065 2.236724 3.702500 42 H 8.854008 4.505740 2.586266 5.975904 6.082634 43 H 7.323565 2.552238 4.506335 5.753562 5.442415 44 H 4.157099 2.306785 6.090463 3.354843 2.077647 45 H 3.481313 3.826002 6.745270 2.735412 2.035645 46 H 4.211444 4.651122 5.515581 2.569131 5.112889 47 H 3.483313 4.396392 6.601498 3.912408 5.936556 48 H 4.615752 3.492260 4.898561 3.310986 5.229979 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.341011 6.321126 0.000000 9 N 8.993467 11.022706 7.623196 0.000000 10 C 1.320533 1.357557 5.615807 9.703202 0.000000 11 C 2.204908 1.317445 5.583216 11.158141 2.082321 12 C 2.418108 3.593573 3.333815 9.964134 3.456333 13 C 3.285287 4.348498 2.954360 9.976439 4.247199 14 C 4.581744 5.849111 2.474949 10.037671 5.682120 15 C 5.693160 6.839946 3.174188 10.358676 6.702228 16 C 4.650530 6.370723 1.302452 8.884097 5.912340 17 C 5.928915 7.971539 2.304214 7.761541 7.247578 18 C 5.119763 7.255987 1.376532 6.859493 6.414606 19 C 8.059181 10.156162 6.478435 1.161679 8.859395 20 C 5.473935 7.709472 2.457008 5.391640 6.673729 21 C 6.385111 8.648037 3.727502 4.830099 7.546424 22 C 7.093515 9.338837 4.870026 3.507916 8.134555 23 C 7.006616 9.183101 5.080965 2.591378 7.935606 24 C 6.179938 8.297884 4.239269 3.512042 7.101734 25 C 5.359705 7.519950 2.858725 4.834262 6.428026 26 C 4.036517 4.305284 4.417434 11.320735 4.632273 27 C 4.396427 4.328325 5.191092 11.507150 4.711918 28 C 5.485373 4.904485 6.542971 12.826057 5.567643 29 C 6.184029 5.421983 7.205723 13.902348 6.274148 30 C 5.934193 5.399134 6.674530 13.757740 6.213778 31 C 4.929800 4.865818 5.341734 12.530896 5.446134 32 H 2.098707 2.148567 6.224077 9.357538 1.081328 33 H 3.232981 2.146807 6.088859 12.119202 3.143460 34 H 3.106965 4.826419 1.962002 8.136096 4.195053 35 H 5.080109 6.129873 3.319106 10.934127 6.133232 36 H 6.794653 8.868023 3.346607 7.716429 8.101593 37 H 6.767852 9.003935 4.069446 5.634559 7.966132 38 H 7.928757 10.162030 5.831143 3.484677 8.941958 39 H 6.436355 8.414156 4.879612 3.492898 7.220484 40 H 4.951294 6.986593 2.505233 5.651441 5.987927 41 H 4.163701 4.335598 4.943215 10.708843 4.467747 42 H 7.129536 6.142023 8.281597 14.906672 7.096923 43 H 6.733260 6.106625 7.428028 14.660822 7.000787 44 H 3.250888 3.984242 4.059777 10.900684 4.122449 45 H 2.487640 4.185898 2.716020 9.138164 3.728518 46 H 5.559275 6.814810 2.986346 9.628250 6.538268 47 H 6.593563 7.846251 3.479638 10.549714 7.670492 48 H 6.047750 6.848084 4.177154 11.315034 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.324574 1.551604 0.000000 14 C 4.762053 2.547592 1.562543 0.000000 15 C 5.821622 3.911765 2.549809 1.531565 0.000000 16 C 5.411899 2.954017 2.511755 1.501185 2.480227 17 C 7.170794 4.751940 4.799956 3.910670 4.681208 18 C 6.593223 4.336733 4.250128 3.666142 4.352843 19 C 10.202898 8.888139 8.893380 8.907475 9.259026 20 C 7.271283 5.300792 5.255660 4.925319 5.481126 21 C 8.272111 6.345336 6.501910 6.139185 6.773169 22 C 9.127101 7.416677 7.563642 7.334281 7.885321 23 C 9.096486 7.600717 7.594344 7.530739 7.930794 24 C 8.192041 6.751717 6.558941 6.582155 6.864936 25 C 7.234342 5.558660 5.306085 5.221535 5.556764 26 C 3.230181 2.504419 1.521241 2.531896 2.999771 27 C 3.569513 3.558488 2.528496 3.625161 3.677337 28 C 4.230609 4.694281 3.802966 4.775279 4.685232 29 C 4.586183 5.051961 4.343653 5.124956 5.128682 30 C 4.320951 4.372146 3.842933 4.418836 4.665593 31 C 3.655417 3.097674 2.557449 3.116039 3.629445 32 H 3.125898 4.441722 5.175382 6.581298 7.545423 33 H 1.081482 2.862237 3.513163 4.834740 5.836118 34 H 4.224187 2.612117 1.920587 2.522124 3.114155 35 H 4.919199 2.756661 2.168320 1.093923 2.157347 36 H 8.097210 5.710786 5.859757 4.948269 5.682809 37 H 8.542362 6.505862 6.796995 6.307317 7.053670 38 H 9.975367 8.282028 8.528453 8.268671 8.867459 39 H 8.417984 7.205861 6.898547 7.057318 7.205214 40 H 6.667561 5.065949 4.582258 4.590038 4.777620 41 H 3.818624 3.793195 2.718172 3.868214 3.826025 42 H 5.414385 6.097536 5.427254 6.178180 6.098882 43 H 5.003195 5.053257 4.690678 5.090402 5.379722 44 H 2.758406 1.091999 2.186508 2.829787 4.238525 45 H 3.312804 1.091704 2.178359 2.733824 4.167859 46 H 5.954820 4.192799 2.757980 2.160464 1.092079 47 H 6.793767 4.714315 3.506112 2.173484 1.093148 48 H 5.798588 4.234391 2.812153 2.169773 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431636 0.000000 18 C 2.227060 1.371083 0.000000 19 C 7.731684 6.613812 5.697834 0.000000 20 C 3.591271 2.536236 1.467997 4.229973 0.000000 21 C 4.719328 3.032373 2.501763 3.717428 1.401130 22 C 5.972996 4.409429 3.771987 2.451837 2.422365 23 C 6.318640 5.208965 4.268151 1.429702 2.800275 24 C 5.530961 4.941827 3.759079 2.453562 2.421996 25 C 4.147865 3.761049 2.481848 3.719784 1.400703 26 C 3.852764 6.226813 5.739541 10.265945 6.742925 27 C 4.873252 7.233844 6.554319 10.517605 7.367908 28 C 6.129226 8.526797 7.908901 11.857165 8.750624 29 C 6.569983 8.971471 8.541832 12.893732 9.534162 30 C 5.855988 8.186866 7.939841 12.698278 9.067006 31 C 4.508353 6.819953 6.580629 11.450654 7.731470 32 H 6.688304 7.830087 6.908272 8.609532 6.949229 33 H 5.700544 7.607446 7.159396 11.135537 7.986516 34 H 2.483620 4.219918 3.197919 7.076915 3.786550 35 H 2.118828 4.259037 4.327709 9.790444 5.694039 36 H 3.491329 1.080409 2.212005 6.608803 2.937744 37 H 4.827925 2.745139 2.728081 4.583856 2.160438 38 H 6.864500 5.076583 4.648535 2.669466 3.407047 39 H 6.172411 5.881462 4.629483 2.673090 3.406298 40 H 3.761215 4.026024 2.677774 4.596295 2.148632 41 H 4.897258 7.141844 6.286070 9.762539 6.913341 42 H 7.636764 10.040697 9.621002 13.913968 10.607308 43 H 6.494899 8.736761 8.632460 13.583293 9.834264 44 H 3.381999 5.117232 4.972972 9.809728 6.076122 45 H 2.537348 3.880073 3.477898 8.047315 4.407826 46 H 2.759046 4.803203 4.191086 8.565678 5.084251 47 H 2.698331 4.505365 4.412764 9.441797 5.596061 48 H 3.433139 5.713567 5.405778 10.231590 6.524762 21 22 23 24 25 21 C 0.000000 22 C 1.384471 0.000000 23 C 2.410871 1.401173 0.000000 24 C 2.785715 2.423089 1.400170 0.000000 25 C 2.412431 2.786958 2.411585 1.385472 0.000000 26 C 8.012541 9.050633 9.006087 7.897895 6.690005 27 C 8.695187 9.599938 9.356719 8.136670 7.055158 28 C 10.078999 10.984801 10.719997 9.480735 8.423120 29 C 10.824586 11.830377 11.693796 10.510779 9.371655 30 C 10.292169 11.397718 11.423709 10.334873 9.107046 31 C 8.933631 10.062756 10.147784 9.108707 7.848912 32 H 7.726252 8.140303 7.832629 7.055924 6.582752 33 H 9.019099 9.958120 9.980406 9.054721 8.017011 34 H 5.113303 5.994117 5.829425 4.706047 3.525673 35 H 6.797050 8.064131 8.390547 7.529089 6.155371 36 H 2.933257 4.254289 5.276079 5.284474 4.287098 37 H 1.085477 2.134137 3.389796 3.870895 3.400426 38 H 2.148717 1.084826 2.155042 3.404403 3.871731 39 H 3.870542 3.404772 2.154413 1.084847 2.148791 40 H 3.393083 3.871259 3.396389 2.145414 1.084334 41 H 8.258663 9.048341 8.672764 7.400235 6.420658 42 H 11.903591 12.898386 12.733920 11.531495 10.414310 43 H 11.011403 12.169417 12.280098 11.238712 9.978294 44 H 7.039912 8.188670 8.494704 7.714738 6.486254 45 H 5.351909 6.446227 6.739267 6.015289 4.828175 46 H 6.441446 7.424713 7.300532 6.139794 4.911930 47 H 6.796951 7.949377 8.099174 7.127957 5.817852 48 H 7.832008 8.930550 8.926261 7.808806 6.529313 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407479 1.386402 0.000000 29 C 2.822838 2.428169 1.386447 0.000000 30 C 2.442099 2.787224 2.384889 1.390767 0.000000 31 C 1.395181 2.381249 2.725472 2.394189 1.384443 32 H 5.611038 5.559982 6.390585 7.185606 7.225622 33 H 3.025485 3.439006 3.827455 3.878995 3.505804 34 H 3.193719 3.607716 4.993599 5.873763 5.631536 35 H 2.748925 4.031400 4.988102 5.037972 4.081561 36 H 7.280532 8.309295 9.596910 10.010352 9.180658 37 H 8.314733 9.137358 10.505879 11.136198 10.479561 38 H 10.029608 10.623244 12.008880 12.824229 12.345894 39 H 8.121940 8.176048 9.468261 10.592631 10.558581 40 H 5.868697 6.119462 7.467571 8.466478 8.293304 41 H 2.144730 1.082704 2.149709 3.405266 3.869825 42 H 3.906593 3.402540 2.144767 1.084043 2.166088 43 H 3.408496 3.871012 3.383739 2.166651 1.084404 44 H 2.715422 3.948863 4.877236 4.928725 4.004548 45 H 3.453027 4.474033 5.692967 6.109533 5.407954 46 H 3.322167 3.669987 4.771126 5.480121 5.254083 47 H 4.008780 4.737785 5.665773 5.992561 5.434423 48 H 2.662455 3.192101 3.949812 4.272467 3.887404 31 32 33 34 35 31 C 0.000000 32 H 6.490563 0.000000 33 H 3.052316 4.158301 0.000000 34 H 4.430671 4.822233 4.808171 0.000000 35 H 2.807400 7.106699 4.793361 3.518990 0.000000 36 H 7.816637 8.631622 8.543530 5.258366 5.204811 37 H 9.099950 8.215032 9.227316 5.649198 6.812108 38 H 10.996638 8.903998 10.812423 7.019738 8.936589 39 H 9.408101 7.081749 9.301618 4.984746 8.066364 40 H 7.091984 6.215729 7.406144 2.731602 5.606600 41 H 3.368341 5.172627 3.973277 3.164640 4.516553 42 H 3.389508 7.965334 4.643431 6.927118 6.047061 43 H 2.133469 8.032015 4.069561 6.551246 4.550058 44 H 2.775220 5.156321 2.734555 3.611930 2.594779 45 H 4.087945 4.572734 3.812822 2.518205 3.038858 46 H 4.258842 7.272707 6.122245 2.676288 3.059559 47 H 4.440121 8.506972 6.783191 3.933735 2.523672 48 H 3.087032 7.800538 5.645115 3.769894 2.476772 36 37 38 39 40 36 H 0.000000 37 H 2.313657 0.000000 38 H 4.718771 2.461840 0.000000 39 H 6.299301 4.955666 4.297971 0.000000 40 H 4.754561 4.294942 4.956046 2.478376 0.000000 41 H 8.218192 8.812441 10.093459 7.336303 5.439805 42 H 11.075610 12.220141 13.896744 11.572706 9.489997 43 H 9.680401 11.114009 13.085408 11.516061 9.207698 44 H 6.009392 7.058184 8.999572 8.226143 6.039656 45 H 4.786634 5.462322 7.270335 6.585816 4.512226 46 H 5.816439 6.879901 8.452676 6.364861 4.026448 47 H 5.399306 6.987117 8.883155 7.543664 5.151860 48 H 6.713469 8.115302 9.923493 8.071622 5.684225 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953653 2.529264 0.000000 44 H 4.433389 5.925685 4.483997 0.000000 45 H 4.548285 7.165870 6.054860 1.776242 0.000000 46 H 3.505703 6.442984 6.090412 4.754865 4.373781 47 H 4.904053 6.914505 6.016831 4.936820 4.823111 48 H 3.546365 5.176248 4.590477 4.427886 4.729087 46 47 48 46 H 0.000000 47 H 1.778296 0.000000 48 H 1.773248 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340617 0.0735351 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5139969447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4765814419 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000064 0.000043 -0.000047 Rot= 1.000000 -0.000001 0.000002 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000966 0.000000099 0.000000923 2 9 -0.000001456 0.000001162 -0.000002840 3 9 0.000000243 0.000000838 0.000000605 4 8 -0.000001040 -0.000001694 -0.000002033 5 7 0.000000073 -0.000001512 -0.000003504 6 7 0.000003263 -0.000001338 0.000000331 7 7 0.000002084 -0.000006880 -0.000003865 8 7 0.000007946 0.000000685 0.000000314 9 7 0.000004736 0.000000927 0.000001933 10 6 -0.000003384 0.000006556 0.000004314 11 6 -0.000003507 0.000005244 0.000004738 12 6 -0.000002471 -0.000000545 0.000002622 13 6 -0.000002248 0.000005456 0.000000493 14 6 -0.000002085 -0.000009125 0.000000437 15 6 0.000002239 0.000000637 -0.000001454 16 6 -0.000005003 0.000002322 -0.000000680 17 6 0.000001110 -0.000000173 -0.000003142 18 6 -0.000003467 -0.000002191 0.000004664 19 6 -0.000003338 -0.000004743 0.000002835 20 6 0.000000167 -0.000002225 -0.000003397 21 6 -0.000001365 0.000002141 -0.000000556 22 6 -0.000004118 0.000000107 0.000003177 23 6 0.000002309 0.000002418 -0.000002456 24 6 -0.000000585 0.000002024 -0.000004967 25 6 -0.000001716 -0.000001162 0.000001464 26 6 0.000004004 -0.000000374 -0.000002369 27 6 -0.000000267 -0.000000032 0.000000124 28 6 -0.000000955 0.000002428 0.000000871 29 6 -0.000001096 -0.000000945 0.000001528 30 6 0.000001036 -0.000001230 -0.000001239 31 6 0.000001381 0.000002127 -0.000001394 32 1 -0.000001459 0.000001200 0.000001162 33 1 -0.000000544 0.000000260 0.000000522 34 1 0.000000532 -0.000000431 0.000003501 35 1 0.000000953 -0.000000481 -0.000000104 36 1 0.000000460 -0.000002066 -0.000001505 37 1 -0.000000624 -0.000000627 -0.000000771 38 1 -0.000000608 -0.000000656 0.000000458 39 1 0.000001216 0.000000434 0.000000227 40 1 0.000000423 0.000000868 -0.000000953 41 1 0.000000905 0.000001040 0.000000610 42 1 0.000000569 0.000000897 0.000000938 43 1 0.000000244 0.000000818 -0.000000743 44 1 0.000003710 -0.000002136 -0.000002116 45 1 -0.000000421 0.000000633 0.000001069 46 1 0.000000376 0.000000028 0.000000144 47 1 -0.000000408 -0.000001117 -0.000000805 48 1 0.000001219 0.000000335 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009125 RMS 0.000002393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005958 RMS 0.000001650 Search for a local minimum. Step number 103 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= 2.93D-09 DEPred=-3.74D-11 R=-7.84D+01 Trust test=-7.84D+01 RLast= 6.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 Eigenvalues --- 0.00000 0.00010 0.00184 0.00282 0.00404 Eigenvalues --- 0.00704 0.00735 0.01027 0.01028 0.01376 Eigenvalues --- 0.01502 0.01867 0.01917 0.02005 0.02027 Eigenvalues --- 0.02082 0.02118 0.02130 0.02143 0.02168 Eigenvalues --- 0.02186 0.02207 0.02222 0.02235 0.02242 Eigenvalues --- 0.02270 0.02301 0.02315 0.02395 0.02493 Eigenvalues --- 0.02564 0.02794 0.03313 0.03729 0.03913 Eigenvalues --- 0.04805 0.05086 0.05173 0.05328 0.05577 Eigenvalues --- 0.05658 0.05781 0.06211 0.06512 0.06925 Eigenvalues --- 0.07827 0.07911 0.08345 0.09283 0.11235 Eigenvalues --- 0.12948 0.13760 0.14410 0.14705 0.14788 Eigenvalues --- 0.15408 0.15542 0.15698 0.15759 0.15861 Eigenvalues --- 0.15949 0.15973 0.16012 0.16198 0.17181 Eigenvalues --- 0.17841 0.19274 0.19594 0.19612 0.20902 Eigenvalues --- 0.21595 0.22071 0.22324 0.22509 0.22863 Eigenvalues --- 0.23132 0.23641 0.23671 0.24005 0.24390 Eigenvalues --- 0.24749 0.24963 0.25026 0.25840 0.27297 Eigenvalues --- 0.27636 0.28574 0.28990 0.29753 0.30294 Eigenvalues --- 0.32503 0.32813 0.33020 0.33747 0.34109 Eigenvalues --- 0.34401 0.34641 0.34746 0.35031 0.35206 Eigenvalues --- 0.35406 0.35421 0.35547 0.35617 0.35769 Eigenvalues --- 0.35916 0.36147 0.36623 0.36968 0.37217 Eigenvalues --- 0.38343 0.39253 0.39319 0.40693 0.41835 Eigenvalues --- 0.42134 0.43385 0.45024 0.45366 0.45984 Eigenvalues --- 0.46268 0.47017 0.47200 0.47361 0.47712 Eigenvalues --- 0.47985 0.48858 0.50653 0.51397 0.51634 Eigenvalues --- 0.52047 0.53680 0.55119 0.57319 0.59797 Eigenvalues --- 0.61891 0.66573 1.23895 Eigenvalue 1 is 3.63D-09 Eigenvector: D66 D64 D68 D76 D75 1 0.32002 0.31302 0.30047 -0.29743 -0.28298 D74 D73 D65 D63 D67 1 -0.27298 -0.25854 0.23796 0.23096 0.21840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-3.05115600D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.99330. Iteration 1 RMS(Cart)= 0.00023684 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00001 -0.00001 3.28326 R2 3.24201 -0.00000 -0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00001 -0.00000 0.00000 2.64240 R6 1.83998 0.00000 0.00001 -0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 -0.00000 0.00000 2.54705 R8 2.54725 -0.00000 -0.00000 -0.00000 -0.00001 2.54724 R9 2.71968 0.00000 0.00000 -0.00001 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00001 -0.00000 0.00001 2.46128 R14 2.60127 0.00000 0.00001 0.00001 0.00001 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 -0.00001 -0.00001 2.93210 R19 2.06358 -0.00000 -0.00001 -0.00000 -0.00001 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95278 0.00000 0.00001 0.00001 0.00002 2.95280 R22 2.87473 0.00001 0.00002 -0.00000 0.00001 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 -0.00000 0.00000 -0.00001 -0.00000 2.83682 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00001 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00001 2.06576 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00001 0.00000 -0.00000 2.59097 R30 2.04168 -0.00000 -0.00000 0.00001 0.00000 2.04168 R31 2.77411 -0.00000 -0.00001 -0.00000 -0.00001 2.77410 R32 2.70175 0.00001 0.00001 0.00000 0.00002 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00001 2.64776 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00001 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61627 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64783 0.00001 0.00001 0.00001 0.00002 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64594 0.00000 0.00001 -0.00000 0.00001 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00001 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00001 2.63422 R44 2.63651 0.00001 0.00001 0.00000 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62001 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62817 -0.00000 -0.00001 -0.00000 -0.00001 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86338 0.00000 -0.00000 -0.00001 -0.00001 1.86336 A3 1.91554 -0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10021 0.00000 0.00001 0.00001 0.00002 2.10023 A5 2.26391 -0.00000 -0.00001 -0.00001 -0.00002 2.26389 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00001 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 -0.00000 -0.00000 0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 -0.00000 -0.00000 0.00001 0.00001 2.14418 A14 2.21156 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95210 0.00000 -0.00000 -0.00001 -0.00001 1.95209 A16 1.91237 -0.00000 -0.00002 0.00000 -0.00002 1.91235 A17 1.85489 -0.00000 0.00001 0.00000 0.00001 1.85490 A18 1.92674 -0.00000 -0.00003 -0.00001 -0.00004 1.92670 A19 1.91586 0.00000 0.00003 0.00001 0.00004 1.91590 A20 1.89998 0.00000 0.00002 0.00001 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001480 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-2.922151D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989535 7.932847 6.655244 2 9 0 -2.048497 10.786241 2.831763 3 9 0 2.369572 9.510122 -0.033334 4 8 0 1.063302 8.401903 4.432449 5 7 0 1.116179 11.122855 5.115003 6 7 0 2.082065 10.826872 6.007269 7 7 0 2.796597 12.409292 4.554737 8 7 0 -0.504001 7.371641 6.474208 9 7 0 3.790254 4.335196 11.992541 10 6 0 3.063909 11.625494 5.630450 11 6 0 1.562606 12.059146 4.254184 12 6 0 -0.124524 10.393531 5.118170 13 6 0 -0.076228 9.167894 4.167938 14 6 0 -1.366503 8.305731 4.350788 15 6 0 -1.345464 7.084207 3.427148 16 6 0 -1.491272 7.859335 5.778623 17 6 0 -2.204422 7.262234 8.025331 18 6 0 -0.879864 7.033896 7.754645 19 6 0 3.001813 4.797852 11.275734 20 6 0 0.115760 6.469319 8.673876 21 6 0 -0.119639 6.404796 10.053586 22 6 0 0.820797 5.856208 10.908803 23 6 0 2.028296 5.364654 10.395353 24 6 0 2.278123 5.434506 9.019419 25 6 0 1.329020 5.981944 8.171458 26 6 0 0.036606 9.654005 2.730872 27 6 0 1.163768 9.344300 1.971444 28 6 0 1.277934 9.821978 0.674951 29 6 0 0.301252 10.612515 0.088972 30 6 0 -0.827875 10.929758 0.836403 31 6 0 -0.939441 10.449595 2.130112 32 1 0 4.007933 11.647286 6.157342 33 1 0 0.960249 12.445444 3.443297 34 1 0 0.944340 8.018644 5.319587 35 1 0 -2.230641 8.930508 4.106681 36 1 0 -2.751796 7.052856 8.932982 37 1 0 -1.039000 6.805861 10.468534 38 1 0 0.634180 5.812401 11.976559 39 1 0 3.215079 5.057026 8.623796 40 1 0 1.517039 6.032459 7.104744 41 1 0 1.949509 8.739877 2.406791 42 1 0 0.429720 10.968700 -0.926791 43 1 0 -1.624522 11.544279 0.431863 44 1 0 -0.941846 11.060932 4.837085 45 1 0 -0.279895 10.058467 6.145500 46 1 0 -0.449704 6.490491 3.621432 47 1 0 -2.227497 6.459882 3.592119 48 1 0 -1.333093 7.398032 2.380305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862758 0.000000 3 F 8.714636 5.418172 0.000000 4 O 4.646107 4.234449 4.783065 0.000000 5 N 5.422673 3.916844 5.538707 2.805755 0.000000 6 N 5.875064 5.210281 6.189133 3.065683 1.347842 7 N 7.611176 5.392389 5.444073 4.367887 2.189205 8 N 2.554526 5.226124 7.428232 2.772482 4.306278 9 N 9.348550 12.634352 13.168898 9.007184 10.026142 10 C 7.164498 5.888437 6.085668 3.978590 2.076531 11 C 6.596470 4.084561 5.052873 3.695471 1.347941 12 C 4.077481 3.013893 5.791280 2.418207 1.439190 13 C 4.024846 2.879975 4.873371 1.398298 2.478032 14 C 2.843201 2.987554 5.884670 2.433078 3.831961 15 C 3.720721 3.814944 5.626854 2.923885 5.021875 16 C 1.737429 4.190616 7.170080 2.938096 4.229629 17 C 1.715594 6.278223 9.535014 4.988553 5.865219 18 C 2.543129 6.299251 8.794495 4.084644 5.260369 19 C 8.189834 11.518120 12.267854 7.973553 9.028615 20 C 3.982417 7.579585 9.494296 4.756303 5.943216 21 C 4.703187 8.664426 10.843669 6.081526 6.940960 22 C 6.076498 9.888207 11.639594 6.962939 7.835364 23 C 6.764810 10.159810 11.227594 6.761088 7.865807 24 C 6.291205 9.254610 9.928310 5.596564 6.996563 25 C 4.975424 7.937332 8.991629 4.461725 5.984663 26 C 5.246009 2.374825 3.619981 2.348878 3.001181 27 C 6.417173 3.624637 2.345334 2.637187 3.612131 28 C 7.585777 4.080047 1.338131 4.022621 4.629527 29 C 7.818300 3.615854 2.346951 4.932881 5.117181 30 C 6.892979 2.343497 3.604923 4.785201 4.703515 31 C 5.568996 1.354862 4.063579 3.674885 3.686249 32 H 7.937854 6.962846 6.751012 4.709418 3.118291 33 H 6.803009 3.489911 4.763326 4.164045 2.137325 34 H 4.155323 4.775556 5.736685 0.973680 3.115688 35 H 2.840144 2.258835 6.215918 3.351956 4.126052 36 H 2.453364 7.187327 10.614207 6.052247 6.789926 37 H 4.428980 8.670800 11.367524 6.587969 7.207047 38 H 6.778200 10.750030 12.685514 7.987694 8.689891 39 H 7.116374 9.699319 9.771941 5.778039 7.315142 40 H 4.911490 7.319143 7.985807 3.600181 5.480136 41 H 6.564663 4.511348 2.593056 2.236712 3.702356 42 H 8.854093 4.505728 2.586260 5.975896 6.082620 43 H 7.323672 2.552234 4.506328 5.753574 5.442503 44 H 4.157361 2.306826 6.090278 3.354815 2.077629 45 H 3.481415 3.826024 6.745246 2.735493 2.035649 46 H 4.211312 4.651148 5.515777 2.569130 5.112880 47 H 3.483255 4.396313 6.601584 3.912411 5.936554 48 H 4.615726 3.492217 4.898602 3.310854 5.229896 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.341013 6.321095 0.000000 9 N 8.993512 11.022673 7.623164 0.000000 10 C 1.320533 1.357555 5.615797 9.703207 0.000000 11 C 2.204913 1.317447 5.583196 11.158135 2.082324 12 C 2.418122 3.593563 3.333866 9.964231 3.456338 13 C 3.285357 4.348493 2.954386 9.976426 4.247258 14 C 4.581779 5.849120 2.474944 10.037614 5.682157 15 C 5.693199 6.839931 3.174155 10.358505 6.702268 16 C 4.650515 6.370700 1.302455 8.884079 5.912325 17 C 5.929012 7.971663 2.304209 7.761601 7.247675 18 C 5.119864 7.256077 1.376540 6.859501 6.414695 19 C 8.059264 10.156177 6.478408 1.161681 8.859446 20 C 5.474068 7.709570 2.456996 5.391653 6.673842 21 C 6.385525 8.648453 3.727528 4.830120 7.546840 22 C 7.093894 9.339210 4.870036 3.507940 8.134938 23 C 7.006710 9.183136 5.080935 2.591388 7.935672 24 C 6.179733 8.297580 4.239199 3.512048 7.101472 25 C 5.359489 7.519658 2.858650 4.834266 6.427769 26 C 4.036620 4.305304 4.417466 11.320695 4.632374 27 C 4.396495 4.328245 5.191120 11.507039 4.711975 28 C 5.485440 4.904414 6.542999 12.825926 5.567707 29 C 6.184131 5.422011 7.205757 13.902260 6.274263 30 C 5.934323 5.399242 6.674574 13.757717 6.213929 31 C 4.929927 4.865922 5.341777 12.530898 5.446276 32 H 2.098707 2.148565 6.224074 9.357542 1.081328 33 H 3.232986 2.146807 6.088837 12.119185 3.143461 34 H 3.107003 4.826348 1.962003 8.136051 4.195065 35 H 5.080144 6.129911 3.319117 10.934115 6.133276 36 H 6.794793 8.868207 3.346606 7.716541 8.101738 37 H 6.768490 9.004623 4.069517 5.634580 7.966792 38 H 7.929295 10.162601 5.831171 3.484709 8.942524 39 H 6.435920 8.413572 4.879521 3.492894 7.219954 40 H 4.950768 6.985972 2.505112 5.651439 5.987352 41 H 4.163719 4.335417 4.943244 10.708695 4.467735 42 H 7.129624 6.142032 8.281634 14.906566 7.097024 43 H 6.733395 6.106768 7.428083 14.660831 7.000949 44 H 3.250869 3.984187 4.059896 10.900865 4.122406 45 H 2.487651 4.185893 2.716120 9.138372 3.728521 46 H 5.559340 6.814816 2.986253 9.627981 6.538339 47 H 6.593624 7.846249 3.479682 10.549632 7.670549 48 H 6.047736 6.848008 4.177096 11.314801 6.911476 11 12 13 14 15 11 C 0.000000 12 C 2.523322 0.000000 13 C 3.324538 1.551599 0.000000 14 C 4.762051 2.547606 1.562552 0.000000 15 C 5.821587 3.911762 2.549801 1.531560 0.000000 16 C 5.411885 2.954039 2.511769 1.501183 2.480225 17 C 7.170942 4.752113 4.800024 3.910660 4.681110 18 C 6.593331 4.336898 4.250205 3.666146 4.352763 19 C 10.202934 8.888262 8.893389 8.907429 9.258863 20 C 7.271396 5.300965 5.255725 4.925303 5.481006 21 C 8.272525 6.345735 6.502111 6.139229 6.773029 22 C 9.127467 7.417032 7.563807 7.334304 7.885165 23 C 9.096539 7.600848 7.594363 7.530695 7.930637 24 C 8.191781 6.751621 6.558813 6.582048 6.864794 25 C 7.234084 5.558548 5.305956 5.221432 5.556647 26 C 3.230149 2.504408 1.521248 2.531933 2.999796 27 C 3.569364 3.558437 2.528497 3.625214 3.677410 28 C 4.230470 4.694227 3.802965 4.775336 4.685317 29 C 4.586147 5.051937 4.343660 5.125010 5.128747 30 C 4.321012 4.372159 3.842950 4.418884 4.665632 31 C 3.655486 3.097697 2.557466 3.116077 3.629461 32 H 3.125902 4.441732 5.175469 6.581352 7.545496 33 H 1.081480 2.862216 3.513079 4.834722 5.836047 34 H 4.224097 2.612112 1.920581 2.522100 3.114114 35 H 4.919233 2.756678 2.168317 1.093923 2.157344 36 H 8.097417 5.710995 5.859838 4.948256 5.682690 37 H 8.543038 6.506461 6.797326 6.307431 7.053546 38 H 9.975915 8.282505 8.528691 8.268725 8.867295 39 H 8.417473 7.205599 6.898305 7.057166 7.205080 40 H 6.666987 5.065585 4.581952 4.589865 4.777532 41 H 3.818390 3.793120 2.718170 3.868274 3.826123 42 H 5.414334 6.097505 5.427260 6.178241 6.098963 43 H 5.003300 5.053285 4.690701 5.090455 5.379763 44 H 2.758348 1.091993 2.186469 2.829832 4.238535 45 H 3.312793 1.091702 2.178382 2.733823 4.167865 46 H 5.954803 4.192814 2.758014 2.160458 1.092076 47 H 6.793745 4.714332 3.506117 2.173488 1.093151 48 H 5.798489 4.234331 2.812073 2.169755 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431627 0.000000 18 C 2.227068 1.371081 0.000000 19 C 7.731670 6.613863 5.697840 0.000000 20 C 3.591266 2.536251 1.467992 4.229984 0.000000 21 C 4.719361 3.032382 2.501767 3.717442 1.401133 22 C 5.973017 4.409452 3.771991 2.451854 2.422370 23 C 6.318622 5.209003 4.268150 1.429710 2.800279 24 C 5.530904 4.941863 3.759067 2.453572 2.421994 25 C 4.147807 3.761078 2.481835 3.719790 1.400700 26 C 3.852796 6.226883 5.739615 10.265931 6.742981 27 C 4.873292 7.233896 6.554373 10.517529 7.367933 28 C 6.129269 8.526850 7.908954 11.857074 8.750645 29 C 6.570028 8.971542 8.541901 12.893680 9.534205 30 C 5.856033 8.186959 7.939931 12.698284 9.067081 31 C 4.508392 6.820048 6.580723 11.450681 7.731552 32 H 6.688293 7.830161 6.908350 8.609585 6.949338 33 H 5.700535 7.607618 7.159511 11.135561 7.986626 34 H 2.483606 4.219941 3.197961 7.076890 3.786583 35 H 2.118836 4.259066 4.327744 9.790441 5.694060 36 H 3.491320 1.080411 2.212006 6.608899 2.937776 37 H 4.828004 2.745127 2.728098 4.583868 2.160446 38 H 6.864540 5.076601 4.648542 2.669485 3.407054 39 H 6.172333 5.881505 4.629471 2.673094 3.406297 40 H 3.761118 4.026052 2.677758 4.596299 2.148628 41 H 4.897303 7.141887 6.286116 9.762431 6.913351 42 H 7.636815 10.040771 9.621072 13.913901 10.607347 43 H 6.494952 8.736873 8.632566 13.583328 9.834357 44 H 3.382098 5.117530 4.973230 9.809935 6.076382 45 H 2.537364 3.880269 3.478123 8.047545 4.408085 46 H 2.758998 4.803015 4.190916 8.565415 5.084033 47 H 2.698388 4.505294 4.412735 9.441715 5.595999 48 H 3.433130 5.713490 5.405695 10.231373 6.524624 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410876 1.401182 0.000000 24 C 2.785718 2.423098 1.400174 0.000000 25 C 2.412431 2.786962 2.411585 1.385469 0.000000 26 C 8.012734 9.050788 9.006088 7.897746 6.689869 27 C 8.695334 9.600042 9.356667 8.136475 7.054993 28 C 10.079144 10.984900 10.719934 9.480529 8.422950 29 C 10.824766 11.830516 11.693768 10.510598 9.371503 30 C 10.292392 11.397906 11.423730 10.334736 9.106925 31 C 8.933863 10.062955 10.147822 9.108589 7.848801 32 H 7.726659 8.140687 7.832698 7.055662 6.582502 33 H 9.019507 9.958477 9.980451 9.054457 8.016754 34 H 5.113443 5.994224 5.829409 4.705901 3.525520 35 H 6.797148 8.064208 8.390545 7.529009 6.155293 36 H 2.933255 4.254322 5.276157 5.284564 4.287171 37 H 1.085477 2.134133 3.389799 3.870899 3.400429 38 H 2.148721 1.084827 2.155052 3.404414 3.871737 39 H 3.870546 3.404781 2.154415 1.084848 2.148791 40 H 3.393083 3.871263 3.396388 2.145408 1.084334 41 H 8.258780 9.048411 8.672684 7.400021 6.420481 42 H 11.903768 12.898519 12.733880 11.531305 10.414154 43 H 11.011653 12.169634 12.280145 11.238598 9.978192 44 H 7.040420 8.189128 8.494920 7.714713 6.486216 45 H 5.352395 6.446670 6.739501 6.015304 4.828163 46 H 6.441187 7.424437 7.300274 6.139577 4.911743 47 H 6.796813 7.949238 8.099092 7.127945 5.817868 48 H 7.831872 8.930383 8.926060 7.808594 6.529135 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407472 1.386400 0.000000 29 C 2.822837 2.428169 1.386445 0.000000 30 C 2.442106 2.787227 2.384884 1.390763 0.000000 31 C 1.395186 2.381248 2.725463 2.394183 1.384444 32 H 5.611177 5.560104 6.390717 7.185774 7.225806 33 H 3.025360 3.438730 3.827172 3.878840 3.505793 34 H 3.193718 3.607711 4.993591 5.873761 5.631543 35 H 2.748947 4.031436 4.988145 5.038017 4.081602 36 H 7.280614 8.309355 9.596971 10.010434 9.180764 37 H 8.315063 9.137636 10.506161 11.136525 10.479935 38 H 10.029843 10.623423 12.009058 12.824455 12.346174 39 H 8.121666 8.175719 9.467916 10.592312 10.558312 40 H 5.868393 6.119139 7.467253 8.466174 8.293024 41 H 2.144727 1.082702 2.149704 3.405262 3.869826 42 H 3.906592 3.402539 2.144765 1.084042 2.166083 43 H 3.408507 3.871018 3.383735 2.166648 1.084406 44 H 2.715318 3.948714 4.877069 4.928585 4.004454 45 H 3.453034 4.474029 5.692949 6.109519 5.407951 46 H 3.322260 3.670147 4.771298 5.480263 5.254187 47 H 4.008781 4.737841 5.665828 5.992576 5.434400 48 H 2.662401 3.192090 3.949836 4.272492 3.887411 31 32 33 34 35 31 C 0.000000 32 H 6.490729 0.000000 33 H 3.052326 4.158302 0.000000 34 H 4.430678 4.822289 4.808044 0.000000 35 H 2.807427 7.106750 4.793395 3.518969 0.000000 36 H 7.816746 8.631738 8.543766 5.258402 5.204840 37 H 9.100329 8.215674 9.227993 5.649436 6.812290 38 H 10.996926 8.904571 10.812963 7.019899 8.936709 39 H 9.407857 7.081210 9.301106 4.984499 8.066230 40 H 7.091710 6.215175 7.405579 2.731245 5.606440 41 H 3.368341 5.172695 3.972935 3.164636 4.516594 42 H 3.389503 7.965490 4.643264 6.927114 6.047114 43 H 2.133476 8.032202 4.069628 6.551260 4.550106 44 H 2.775148 5.156278 2.734499 3.611929 2.594839 45 H 4.087948 4.572740 3.812810 2.518285 3.038829 46 H 4.258917 7.272819 6.122186 2.676255 3.059556 47 H 4.440085 8.507063 6.783128 3.933756 2.523644 48 H 3.087004 7.800559 5.644974 3.769780 2.476782 36 37 38 39 40 36 H 0.000000 37 H 2.313568 0.000000 38 H 4.718784 2.461836 0.000000 39 H 6.299408 4.955671 4.297983 0.000000 40 H 4.754641 4.294946 4.956051 2.478372 0.000000 41 H 8.218240 8.812678 10.093595 7.335953 5.439477 42 H 11.075695 12.220466 13.896966 11.572374 9.489694 43 H 9.680530 11.114414 13.085724 11.515813 9.207438 44 H 6.009740 7.058915 9.000169 8.225941 6.039366 45 H 4.786863 5.462995 7.270892 6.585682 4.511968 46 H 5.816223 6.879646 8.452382 6.364676 4.026331 47 H 5.399197 6.986939 8.882977 7.543701 5.151969 48 H 6.713378 8.115208 9.923330 8.071391 5.684045 41 42 43 44 45 41 H 0.000000 42 H 4.288378 0.000000 43 H 4.953656 2.529257 0.000000 44 H 4.433234 5.925535 4.483932 0.000000 45 H 4.548281 7.165848 6.054858 1.776250 0.000000 46 H 3.505896 6.443141 6.090510 4.754887 4.373809 47 H 4.904157 6.914535 6.016801 4.936852 4.823145 48 H 3.546367 5.176298 4.590503 4.427830 4.729041 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773246 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340570 0.0735352 0.0657706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5072151062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4697997295 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000253 0.000020 0.000007 Rot= 1.000000 0.000000 -0.000003 0.000006 Ang= 0.00 deg. B after Tr= -0.000320 -0.000021 0.000052 Rot= 1.000000 0.000002 -0.000005 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000826 0.000003305 0.000001076 2 9 -0.000000707 0.000000307 0.000000053 3 9 0.000001612 0.000000839 -0.000000159 4 8 0.000000121 -0.000001331 0.000002871 5 7 -0.000004438 0.000002500 0.000000131 6 7 0.000000078 -0.000001722 -0.000001150 7 7 -0.000000014 0.000000089 -0.000000930 8 7 0.000001711 0.000001080 0.000000743 9 7 0.000000974 0.000000942 -0.000000329 10 6 -0.000000336 0.000003623 0.000001742 11 6 0.000004372 0.000000951 0.000003112 12 6 0.000000200 -0.000000613 -0.000001264 13 6 -0.000001875 -0.000001518 -0.000000545 14 6 0.000000907 0.000003630 -0.000002306 15 6 -0.000001090 -0.000000975 -0.000000453 16 6 -0.000000129 -0.000006835 -0.000002504 17 6 -0.000001683 -0.000006186 0.000001559 18 6 -0.000000947 0.000003807 -0.000003730 19 6 -0.000003080 -0.000000601 0.000001216 20 6 -0.000000885 0.000000545 0.000002178 21 6 -0.000000325 -0.000000099 -0.000000349 22 6 0.000001144 -0.000000992 -0.000001042 23 6 -0.000000010 0.000000632 0.000000597 24 6 0.000000751 -0.000000235 0.000001313 25 6 -0.000000410 -0.000001300 -0.000000905 26 6 -0.000002856 0.000000627 0.000000180 27 6 0.000000273 0.000001014 0.000000454 28 6 0.000000643 0.000000291 -0.000001417 29 6 0.000000690 0.000001486 -0.000000183 30 6 0.000000182 0.000000368 0.000001035 31 6 0.000001125 0.000000132 -0.000001355 32 1 -0.000001321 0.000000596 0.000000408 33 1 -0.000001185 0.000000049 0.000000152 34 1 0.000001624 -0.000000243 0.000001265 35 1 0.000000097 -0.000001080 0.000000830 36 1 0.000001388 -0.000000701 -0.000002196 37 1 -0.000000165 -0.000000386 -0.000001146 38 1 -0.000000257 -0.000000468 -0.000000202 39 1 0.000000472 0.000000525 0.000000178 40 1 0.000000465 0.000000868 -0.000000494 41 1 0.000001522 -0.000000748 0.000000874 42 1 0.000000457 0.000000002 0.000000221 43 1 0.000000560 -0.000000904 0.000000252 44 1 -0.000001729 0.000000699 0.000000792 45 1 -0.000001041 -0.000000896 0.000001271 46 1 0.000001657 -0.000000861 -0.000000185 47 1 0.000001347 0.000000130 -0.000000464 48 1 0.000000937 -0.000000341 -0.000001192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006835 RMS 0.000001567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003151 RMS 0.000000951 Search for a local minimum. Step number 104 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -1.75D-09 DEPred=-2.92D-09 R= 5.97D-01 Trust test= 5.97D-01 RLast= 8.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00000 0.00058 0.00189 0.00278 0.00362 Eigenvalues --- 0.00660 0.00824 0.00987 0.01189 0.01336 Eigenvalues --- 0.01446 0.01800 0.01909 0.01961 0.02056 Eigenvalues --- 0.02082 0.02106 0.02137 0.02147 0.02167 Eigenvalues --- 0.02193 0.02205 0.02221 0.02234 0.02240 Eigenvalues --- 0.02262 0.02280 0.02333 0.02394 0.02450 Eigenvalues --- 0.02548 0.02934 0.03499 0.03870 0.04099 Eigenvalues --- 0.04664 0.05099 0.05176 0.05289 0.05569 Eigenvalues --- 0.05624 0.05692 0.06225 0.06468 0.07062 Eigenvalues --- 0.07532 0.07893 0.08245 0.09306 0.11237 Eigenvalues --- 0.13034 0.13856 0.14419 0.14700 0.14801 Eigenvalues --- 0.15334 0.15488 0.15675 0.15786 0.15880 Eigenvalues --- 0.15946 0.15968 0.16007 0.16294 0.17097 Eigenvalues --- 0.17944 0.18570 0.19613 0.19910 0.20847 Eigenvalues --- 0.21476 0.22052 0.22277 0.22524 0.22740 Eigenvalues --- 0.23287 0.23583 0.23804 0.23975 0.24483 Eigenvalues --- 0.24800 0.24920 0.25039 0.25759 0.27102 Eigenvalues --- 0.27654 0.28911 0.29146 0.30005 0.30568 Eigenvalues --- 0.31592 0.33010 0.33427 0.33871 0.34122 Eigenvalues --- 0.34420 0.34629 0.34757 0.35043 0.35215 Eigenvalues --- 0.35407 0.35474 0.35512 0.35657 0.35837 Eigenvalues --- 0.35947 0.36157 0.36375 0.36936 0.37257 Eigenvalues --- 0.38337 0.39098 0.40153 0.40913 0.41780 Eigenvalues --- 0.42407 0.43374 0.45023 0.45386 0.45933 Eigenvalues --- 0.46202 0.46945 0.47119 0.47428 0.47795 Eigenvalues --- 0.48047 0.48835 0.50305 0.50966 0.51582 Eigenvalues --- 0.51803 0.53508 0.55222 0.57326 0.59976 Eigenvalues --- 0.61709 0.66228 1.23917 Eigenvalue 1 is 2.73D-08 Eigenvector: D75 D73 D76 D66 D64 1 0.32730 0.29133 0.28287 0.27453 0.25746 D65 D68 D74 D63 D67 1 0.25695 0.25173 0.24689 0.23987 0.23414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.03407005D-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=T Rises=F RFO-DIIS coefs: 0.02954 0.04148 0.92899 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00000 0.00001 -0.00000 0.00001 3.28327 R2 3.24200 0.00000 0.00001 0.00000 0.00001 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00001 -0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 -0.00001 -0.00000 -0.00001 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95280 -0.00000 -0.00001 0.00000 -0.00001 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00001 -0.00000 0.00001 2.89423 R24 2.83682 -0.00000 0.00001 -0.00000 0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00001 -0.00000 -0.00001 2.04168 R31 2.77410 0.00000 0.00000 -0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 -0.00000 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00001 0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 0.00000 -0.00000 1.56256 A2 1.86336 0.00000 0.00001 0.00000 0.00001 1.86337 A3 1.91554 -0.00000 -0.00001 -0.00000 -0.00001 1.91554 A4 2.10023 -0.00000 -0.00001 0.00000 -0.00001 2.10022 A5 2.26389 0.00000 0.00001 -0.00000 0.00001 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78417 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92744 0.00000 0.00001 0.00000 0.00001 1.92745 A13 2.14418 -0.00000 -0.00001 -0.00000 -0.00001 2.14417 A14 2.21156 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00001 -0.00000 0.00001 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92670 0.00000 0.00001 -0.00000 0.00001 1.92671 A19 1.91590 -0.00000 -0.00001 0.00000 -0.00001 1.91590 A20 1.90000 -0.00000 -0.00001 0.00000 -0.00001 1.89999 A21 1.92009 -0.00000 -0.00000 0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A23 1.86847 0.00000 0.00000 -0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 0.00000 1.90543 A26 1.92635 -0.00000 -0.00001 0.00000 -0.00000 1.92634 A27 1.93709 0.00000 0.00001 -0.00000 0.00001 1.93710 A28 1.92198 -0.00000 -0.00000 0.00000 -0.00000 1.92198 A29 1.88709 0.00000 0.00001 0.00000 0.00001 1.88710 A30 1.91514 -0.00000 -0.00001 -0.00000 -0.00001 1.91513 A31 1.90900 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 -0.00001 0.00000 -0.00001 1.89275 A33 1.91514 0.00000 -0.00000 0.00000 -0.00000 1.91514 A34 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92706 0.00000 0.00001 -0.00000 0.00001 1.92707 A36 1.90126 0.00000 -0.00000 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A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A58 2.09833 0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09019 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 0.00000 -0.00000 2.10752 A64 2.07927 0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08118 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 0.00000 -0.00000 2.07824 A81 2.08444 0.00000 -0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 0.00000 -0.00000 2.14572 A84 3.13960 0.00000 0.00003 0.00000 0.00003 3.13963 A85 3.14459 -0.00000 -0.00002 -0.00000 -0.00003 3.14457 D1 -0.00051 -0.00000 -0.00004 -0.00000 -0.00004 -0.00055 D2 3.13026 -0.00000 0.00002 -0.00000 0.00002 3.13027 D3 0.00780 0.00000 0.00005 0.00000 0.00005 0.00785 D4 -3.10854 0.00000 0.00002 0.00000 0.00002 -3.10852 D5 1.17174 -0.00000 -0.00004 -0.00000 -0.00005 1.17170 D6 -0.94564 -0.00000 -0.00005 -0.00000 -0.00005 -0.94569 D7 -3.04300 -0.00000 -0.00004 -0.00000 -0.00005 -3.04305 D8 0.00973 0.00000 0.00002 -0.00000 0.00001 0.00975 D9 3.06967 0.00000 -0.00002 -0.00000 -0.00002 3.06965 D10 -0.01214 -0.00000 -0.00001 0.00000 -0.00001 -0.01215 D11 3.13151 -0.00000 -0.00001 -0.00000 -0.00001 3.13150 D12 -3.06210 0.00000 0.00003 0.00000 0.00003 -3.06206 D13 0.08156 0.00000 0.00003 -0.00000 0.00003 0.08158 D14 -1.59790 0.00000 0.00005 0.00001 0.00006 -1.59785 D15 2.54294 -0.00000 0.00003 0.00002 0.00005 2.54299 D16 0.49275 0.00000 0.00004 0.00002 0.00005 0.49281 D17 1.44373 0.00000 0.00001 0.00001 0.00002 1.44375 D18 -0.69860 -0.00000 -0.00001 0.00002 0.00000 -0.69860 D19 -2.74879 -0.00000 -0.00000 0.00002 0.00001 -2.74878 D20 -0.00459 -0.00000 -0.00002 -0.00000 -0.00002 -0.00461 D21 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00235 0.00000 0.00001 0.00000 0.00001 -0.00233 D23 -3.13645 -0.00000 -0.00001 0.00000 -0.00001 -3.13646 D24 0.00853 -0.00000 -0.00000 -0.00000 -0.00000 0.00853 D25 -3.13522 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0.00001 -0.00000 -1.10699 D62 0.99080 0.00000 -0.00000 0.00001 0.00000 0.99080 D63 2.36177 -0.00000 0.00005 0.00001 0.00006 2.36183 D64 -0.79177 0.00000 0.00012 0.00000 0.00012 -0.79165 D65 -1.78420 -0.00000 0.00006 0.00001 0.00006 -1.78414 D66 1.34545 0.00000 0.00012 0.00000 0.00012 1.34557 D67 0.30007 -0.00000 0.00005 0.00001 0.00005 0.30012 D68 -2.85347 0.00000 0.00011 0.00000 0.00012 -2.85335 D69 -0.01346 -0.00000 -0.00005 -0.00000 -0.00005 -0.01351 D70 -3.14135 -0.00000 -0.00003 0.00000 -0.00003 -3.14138 D71 3.10045 -0.00000 -0.00001 -0.00000 -0.00001 3.10044 D72 -0.02745 0.00000 0.00000 0.00000 0.00001 -0.02744 D73 2.87479 -0.00000 -0.00021 -0.00000 -0.00021 2.87458 D74 -0.26722 -0.00000 -0.00021 -0.00000 -0.00021 -0.26744 D75 -0.28118 -0.00000 -0.00023 -0.00000 -0.00023 -0.28141 D76 2.86000 -0.00000 -0.00023 -0.00000 -0.00023 2.85976 D77 3.12871 -0.00000 -0.00002 -0.00000 -0.00002 3.12869 D78 -0.03512 -0.00000 -0.00003 -0.00000 -0.00003 -0.03515 D79 -0.01247 -0.00000 -0.00001 -0.00000 -0.00002 -0.01249 D80 3.10689 -0.00000 -0.00003 -0.00000 -0.00003 3.10686 D81 -3.13190 0.00000 0.00001 0.00000 0.00001 -3.13189 D82 0.00362 0.00000 0.00003 0.00000 0.00003 0.00364 D83 0.00928 -0.00000 0.00001 0.00000 0.00001 0.00929 D84 -3.13838 0.00000 0.00002 0.00000 0.00003 -3.13836 D85 0.00647 0.00000 0.00001 0.00000 0.00001 0.00648 D86 3.13770 -0.00000 -0.00000 0.00000 -0.00000 3.13770 D87 -3.11313 0.00000 0.00002 0.00000 0.00002 -3.11310 D88 0.01811 0.00000 0.00001 0.00000 0.00001 0.01812 D89 3.14128 -0.00000 -0.00001 0.00000 -0.00001 3.14127 D90 0.00287 0.00000 0.00000 0.00000 0.00000 0.00288 D91 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00997 D92 -3.12845 0.00000 0.00001 0.00000 0.00001 -3.12843 D93 3.13877 0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00602 -0.00000 -0.00001 -0.00000 -0.00001 -0.00603 D96 3.13747 -0.00000 -0.00001 -0.00000 -0.00001 3.13746 D97 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13560 -0.00000 -0.00001 -0.00000 -0.00001 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00001 3.13955 D100 0.00409 -0.00000 -0.00001 -0.00000 -0.00001 0.00408 D101 -3.10974 -0.00000 -0.00000 -0.00000 -0.00000 -3.10974 D102 0.01953 0.00000 0.00001 -0.00000 0.00001 0.01954 D103 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D104 3.12783 0.00000 0.00001 -0.00000 0.00001 3.12784 D105 -0.02519 0.00000 -0.00000 0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 -0.00000 0.00000 0.00000 3.10742 D107 -3.13268 0.00000 -0.00001 0.00000 -0.00001 -3.13269 D108 -0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00007 D109 -3.14120 0.00000 0.00000 -0.00000 0.00000 -3.14120 D110 0.00205 0.00000 0.00001 -0.00000 0.00001 0.00206 D111 0.01285 -0.00000 -0.00001 -0.00000 -0.00001 0.01284 D112 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14099 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 -0.00161 0.00000 0.00001 0.00000 0.00001 -0.00159 D115 -0.00107 -0.00000 -0.00001 0.00000 -0.00001 -0.00107 D116 3.13832 0.00000 0.00001 0.00000 0.00001 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14119 0.00000 0.00001 -0.00000 0.00001 3.14120 D119 -3.13981 -0.00000 -0.00001 0.00000 -0.00001 -3.13982 D120 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D121 3.13379 -0.00000 0.00001 -0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00785 -0.00000 -0.00001 -0.00000 -0.00001 -0.00786 D124 -3.14062 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000703 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-1.258608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932665 6.655193 2 9 0 -2.048458 10.786314 2.831780 3 9 0 2.369597 9.510076 -0.033296 4 8 0 1.063265 8.401870 4.432472 5 7 0 1.116151 11.122842 5.115048 6 7 0 2.082065 10.826801 6.007266 7 7 0 2.796574 12.409284 4.554790 8 7 0 -0.504005 7.371626 6.474173 9 7 0 3.790321 4.335369 11.992560 10 6 0 3.063905 11.625437 5.630464 11 6 0 1.562573 12.059166 4.254260 12 6 0 -0.124548 10.393505 5.118206 13 6 0 -0.076252 9.167879 4.167955 14 6 0 -1.366540 8.305733 4.350766 15 6 0 -1.345535 7.084248 3.427067 16 6 0 -1.491303 7.859256 5.778579 17 6 0 -2.204447 7.262036 8.025263 18 6 0 -0.879865 7.033831 7.754592 19 6 0 3.001843 4.797973 11.275760 20 6 0 0.115779 6.469313 8.673841 21 6 0 -0.119555 6.404984 10.053568 22 6 0 0.820885 5.856432 10.908805 23 6 0 2.028322 5.364732 10.395356 24 6 0 2.278093 5.434404 9.019402 25 6 0 1.328984 5.981801 8.171419 26 6 0 0.036609 9.654009 2.730896 27 6 0 1.163769 9.344275 1.971473 28 6 0 1.277964 9.821963 0.674984 29 6 0 0.301315 10.612545 0.089010 30 6 0 -0.827807 10.929816 0.836437 31 6 0 -0.939403 10.449641 2.130137 32 1 0 4.007944 11.647189 6.157328 33 1 0 0.960195 12.445504 3.443405 34 1 0 0.944314 8.018629 5.319621 35 1 0 -2.230674 8.930533 4.106708 36 1 0 -2.751806 7.052577 8.932901 37 1 0 -1.038862 6.806186 10.468502 38 1 0 0.634323 5.812773 11.976577 39 1 0 3.215009 5.056820 8.623782 40 1 0 1.516957 6.032191 7.104690 41 1 0 1.949481 8.739810 2.406820 42 1 0 0.429799 10.968730 -0.926751 43 1 0 -1.624433 11.544362 0.431897 44 1 0 -0.941879 11.060909 4.837147 45 1 0 -0.279912 10.058417 6.145531 46 1 0 -0.449777 6.490511 3.621310 47 1 0 -2.227572 6.459929 3.592032 48 1 0 -1.333179 7.398114 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862870 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234455 4.783065 0.000000 5 N 5.422759 3.916798 5.538735 2.805779 0.000000 6 N 5.875153 5.210237 6.189090 3.065652 1.347844 7 N 7.611268 5.392322 5.444102 4.367916 2.189211 8 N 2.554530 5.226132 7.428170 2.772414 4.306245 9 N 9.348535 12.634315 13.168799 9.007119 10.026024 10 C 7.164588 5.888379 6.085638 3.978584 2.076536 11 C 6.596559 4.084500 5.052948 3.695522 1.347943 12 C 4.077557 3.013880 5.791302 2.418211 1.439193 13 C 4.024872 2.879981 4.873375 1.398299 2.478041 14 C 2.843207 2.987576 5.884654 2.433079 3.831969 15 C 3.720685 3.814939 5.626807 2.923916 5.021893 16 C 1.737434 4.190670 7.170052 2.938070 4.229667 17 C 1.715597 6.278307 9.534985 4.988518 5.865283 18 C 2.543125 6.299271 8.794429 4.084577 5.260351 19 C 8.189817 11.518097 12.267778 7.973502 9.028520 20 C 3.982411 7.579584 9.494217 4.756229 5.943154 21 C 4.703171 8.664349 10.843537 6.081392 6.940759 22 C 6.076481 9.888134 11.639467 6.962822 7.835170 23 C 6.764796 10.159792 11.227517 6.761030 7.865720 24 C 6.291199 9.254655 9.928284 5.596569 6.996601 25 C 4.975421 7.937392 8.991604 4.461733 5.984731 26 C 5.246042 2.374825 3.619987 2.348881 3.001177 27 C 6.417179 3.624639 2.345338 2.637185 3.612150 28 C 7.585794 4.080052 1.338132 4.022620 4.629539 29 C 7.818344 3.615856 2.346953 4.932881 5.117169 30 C 6.893048 2.343497 3.604925 4.785200 4.703481 31 C 5.569069 1.354863 4.063583 3.674887 3.686217 32 H 7.937942 6.962785 6.750945 4.709391 3.118294 33 H 6.803089 3.489841 4.763465 4.164115 2.137322 34 H 4.155319 4.775575 5.736686 0.973682 3.115689 35 H 2.840150 2.258886 6.215947 3.351961 4.126040 36 H 2.453375 7.187431 10.614177 6.052208 6.790004 37 H 4.428949 8.670653 11.367338 6.587777 7.206738 38 H 6.778182 10.749918 12.685357 7.987549 8.689625 39 H 7.116373 9.699406 9.771960 5.778100 7.315261 40 H 4.911491 7.319264 7.985833 3.600273 5.480334 41 H 6.564639 4.511350 2.593063 2.236705 3.702401 42 H 8.854136 4.505729 2.586262 5.975896 6.082611 43 H 7.323756 2.552229 4.506329 5.753572 5.442461 44 H 4.157438 2.306819 6.090334 3.354826 2.077631 45 H 3.481505 3.826034 6.745256 2.735479 2.035655 46 H 4.211277 4.651135 5.515685 2.569158 5.112912 47 H 3.483183 4.396324 6.601542 3.912427 5.936566 48 H 4.615698 3.492193 4.898578 3.310913 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340967 6.321064 0.000000 9 N 8.993363 11.022525 7.623168 0.000000 10 C 1.320533 1.357555 5.615758 9.703043 0.000000 11 C 2.204910 1.317445 5.583170 11.158011 2.082320 12 C 2.418122 3.593572 3.333825 9.964134 3.456342 13 C 3.285334 4.348503 2.954343 9.976372 4.247247 14 C 4.581774 5.849126 2.474950 10.037630 5.682157 15 C 5.693204 6.839944 3.174210 10.358621 6.702277 16 C 4.650547 6.370738 1.302456 8.884081 5.912358 17 C 5.929085 7.971735 2.304212 7.761576 7.247749 18 C 5.119844 7.256062 1.376535 6.859498 6.414678 19 C 8.059143 10.156063 6.478418 1.161681 8.859316 20 C 5.473993 7.709507 2.456998 5.391649 6.673770 21 C 6.385308 8.648236 3.727502 4.830127 7.546615 22 C 7.093675 9.338990 4.870022 3.507949 8.134706 23 C 7.006598 9.183035 5.080943 2.591387 7.935556 24 C 6.179752 8.297622 4.239232 3.512034 7.101499 25 C 5.359545 7.519732 2.858690 4.834257 6.427833 26 C 4.036575 4.305292 4.417427 11.320633 4.632337 27 C 4.396451 4.328263 5.191061 11.506959 4.711946 28 C 5.485391 4.904416 6.542947 12.825840 5.567664 29 C 6.184071 5.421972 7.205720 13.902180 6.274199 30 C 5.934260 5.399177 6.674551 13.757650 6.213856 31 C 4.929874 4.865868 5.341760 12.530842 5.446215 32 H 2.098706 2.148565 6.224028 9.357351 1.081327 33 H 3.232983 2.146807 6.088815 12.119074 3.143459 34 H 3.106954 4.826353 1.961946 8.135987 4.195039 35 H 5.080126 6.129903 3.319106 10.934102 6.133263 36 H 6.794882 8.868297 3.346602 7.716487 8.101829 37 H 6.768173 9.004292 4.069455 5.634599 7.966460 38 H 7.929005 10.162294 5.831146 3.484724 8.942208 39 H 6.436024 8.413709 4.879571 3.492870 7.220077 40 H 4.950957 6.986181 2.505180 5.651430 5.987553 41 H 4.163691 4.335479 4.943165 10.708604 4.467736 42 H 7.129567 6.141996 8.281596 14.906482 7.096961 43 H 6.733333 6.106689 7.428068 14.660767 7.000871 44 H 3.250880 3.984203 4.059852 10.900759 4.122420 45 H 2.487663 4.185905 2.716076 9.138262 3.728533 46 H 5.559354 6.814840 2.986323 9.628131 6.538358 47 H 6.593626 7.846258 3.479743 10.549771 7.670554 48 H 6.047738 6.848019 4.177146 11.314921 6.911482 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324565 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821610 3.911769 2.549806 1.531563 0.000000 16 C 5.411927 2.954070 2.511768 1.501185 2.480220 17 C 7.171008 4.752164 4.800029 3.910668 4.681105 18 C 6.593316 4.336870 4.250168 3.666145 4.352799 19 C 10.202837 8.888181 8.893348 8.907451 9.258981 20 C 7.271339 5.300903 5.255677 4.925310 5.481078 21 C 8.272322 6.345559 6.501993 6.139199 6.773104 22 C 9.127266 7.416867 7.563703 7.334288 7.885259 23 C 9.096452 7.600771 7.594320 7.530714 7.930744 24 C 8.191827 6.751644 6.558835 6.582100 6.864901 25 C 7.234160 5.558597 5.305988 5.221484 5.556736 26 C 3.230168 2.504411 1.521249 2.531927 2.999775 27 C 3.569425 3.558451 2.528497 3.625198 3.677374 28 C 4.230519 4.694243 3.802968 4.775324 4.685273 29 C 4.586152 5.051945 4.343663 5.125006 5.128706 30 C 4.320979 4.372156 3.842950 4.418886 4.665598 31 C 3.655455 3.097692 2.557468 3.116084 3.629441 32 H 3.125897 4.441733 5.175446 6.581343 7.545495 33 H 1.081481 2.862224 3.513121 4.834739 5.836071 34 H 4.224118 2.612101 1.920590 2.522133 3.114199 35 H 4.919232 2.756662 2.168322 1.093923 2.157348 36 H 8.097499 5.711058 5.859847 4.948265 5.682676 37 H 8.542720 6.506189 6.797140 6.307354 7.053593 38 H 9.975633 8.282285 8.528554 8.268694 8.867390 39 H 8.417608 7.205686 6.898377 7.057244 7.205197 40 H 6.667193 5.065740 4.582060 4.589951 4.777614 41 H 3.818488 3.793141 2.718167 3.868248 3.826084 42 H 5.414342 6.097515 5.427263 6.178234 6.098914 43 H 5.003248 5.053279 4.690700 5.090458 5.379726 44 H 2.758360 1.091995 2.186479 2.829823 4.238525 45 H 3.312802 1.091705 2.178381 2.733833 4.167886 46 H 5.954838 4.192831 2.758014 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798513 4.234340 2.812094 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613833 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719336 3.032381 2.501762 3.717440 1.401130 22 C 5.973001 4.409441 3.771986 2.451850 2.422367 23 C 6.318627 5.208977 4.268147 1.429709 2.800275 24 C 5.530930 4.941833 3.759070 2.453571 2.421994 25 C 4.147835 3.761050 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739580 10.265886 6.742934 27 C 4.873268 7.233876 6.554315 10.517467 7.367864 28 C 6.129253 8.526840 7.908903 11.857009 8.750579 29 C 6.570029 8.971559 8.541869 12.893621 9.534155 30 C 5.856051 8.187000 7.939917 12.698235 9.067047 31 C 4.508416 6.820093 6.580714 11.450641 7.731525 32 H 6.688319 7.830234 6.908329 8.609434 6.949259 33 H 5.700575 7.607675 7.159494 11.135477 7.986573 34 H 2.483601 4.219908 3.197896 7.076838 3.786508 35 H 2.118834 4.259066 4.327727 9.790434 5.694045 36 H 3.491324 1.080408 2.211996 6.608836 2.937746 37 H 4.827944 2.745142 2.728078 4.583872 2.160437 38 H 6.864514 5.076599 4.648538 2.669479 3.407051 39 H 6.172374 5.881471 4.629477 2.673093 3.406299 40 H 3.761166 4.026018 2.677763 4.596303 2.148630 41 H 4.897257 7.141837 6.286034 9.762358 6.913260 42 H 7.636813 10.040787 9.621038 13.913840 10.607296 43 H 6.494978 8.736930 8.632563 13.583283 9.834333 44 H 3.382122 5.117578 4.973198 9.809845 6.076316 45 H 2.537406 3.880331 3.478094 8.047449 4.408014 46 H 2.758994 4.803011 4.190965 8.565569 5.084129 47 H 2.698369 4.505269 4.412775 9.441852 5.596085 48 H 3.433131 5.713489 5.405728 10.231495 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012620 9.050684 9.006041 7.897761 6.689891 27 C 8.695206 9.599923 9.356603 8.136468 7.054988 28 C 10.079020 10.984782 10.719868 9.480519 8.422944 29 C 10.824653 11.830407 11.693711 10.510600 9.371512 30 C 10.292290 11.397808 11.423685 10.334752 9.106951 31 C 8.933765 10.062862 10.147785 9.108615 7.848838 32 H 7.726426 8.140440 7.832564 7.055676 6.582554 33 H 9.019313 9.958287 9.980374 9.054509 8.016831 34 H 5.113308 5.994106 5.829351 4.705908 3.525534 35 H 6.797085 8.064157 8.390535 7.529041 6.155328 36 H 2.933261 4.254302 5.276099 5.284492 4.287104 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258636 9.048279 8.672605 7.399996 6.420454 42 H 11.903654 12.898408 12.733821 11.531302 10.414159 43 H 11.011559 12.169542 12.280105 11.238619 9.978225 44 H 7.040235 8.188954 8.494835 7.714729 6.486257 45 H 5.352199 6.446488 6.739409 6.015315 4.828205 46 H 6.441296 7.424569 7.300415 6.139710 4.911850 47 H 6.796926 7.949369 8.099217 7.128048 5.817945 48 H 7.831936 8.930469 8.926169 7.808711 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611124 5.560048 6.390644 7.185685 7.225717 33 H 3.025413 3.438844 3.827284 3.878895 3.505787 34 H 3.193728 3.607713 4.993594 5.873767 5.631551 35 H 2.748972 4.031458 4.988178 5.038059 4.081648 36 H 7.280630 8.309337 9.596965 10.010461 9.180822 37 H 8.314884 9.137449 10.505979 11.136351 10.479769 38 H 10.029705 10.623273 12.008908 12.824311 12.346039 39 H 8.121729 8.175761 9.467952 10.592357 10.558371 40 H 5.868482 6.119196 7.467303 8.466239 8.293109 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948755 4.877119 4.928627 4.004482 45 H 3.453037 4.474033 5.692958 6.109528 5.407958 46 H 3.322217 3.670076 4.771215 5.480187 5.254127 47 H 4.008767 4.737811 5.665793 5.992549 5.434385 48 H 2.662394 3.192080 3.949809 4.272453 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490658 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822244 4.808083 0.000000 35 H 2.807473 7.106731 4.793395 3.518988 0.000000 36 H 7.816805 8.631831 8.543839 5.258360 5.204847 37 H 9.100164 8.215339 9.227683 5.649246 6.812172 38 H 10.996797 8.904235 10.812694 7.019755 8.936636 39 H 9.407927 7.081321 9.301244 4.984561 8.066292 40 H 7.091809 6.215362 7.405780 2.731360 5.606516 41 H 3.368342 5.172662 3.973080 3.164628 4.516602 42 H 3.389504 7.965400 4.643323 6.927120 6.047155 43 H 2.133472 8.032111 4.069587 6.551268 4.550151 44 H 2.775168 5.156292 2.734502 3.611921 2.594810 45 H 4.087955 4.572751 3.812812 2.518252 3.038815 46 H 4.258878 7.272826 6.122222 2.676358 3.059560 47 H 4.440080 8.507060 6.783145 3.933824 2.523645 48 H 3.086977 7.800555 5.645001 3.769880 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313646 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299324 4.955672 4.297981 0.000000 40 H 4.754565 4.294940 4.956054 2.478380 0.000000 41 H 8.218186 8.812480 10.093435 7.335979 5.439509 42 H 11.075722 12.220292 13.896820 11.572414 9.489752 43 H 9.680608 11.114255 13.085593 11.515876 9.207526 44 H 6.009806 7.058629 8.999934 8.226020 6.039507 45 H 4.786937 5.462700 7.270654 6.585755 4.512120 46 H 5.816206 6.879732 8.452520 6.364814 4.026418 47 H 5.399161 6.987043 8.883122 7.543800 5.152012 48 H 6.713369 8.115236 9.923413 8.071527 5.684144 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925581 4.483953 0.000000 45 H 4.548283 7.165859 6.054865 1.776249 0.000000 46 H 3.505819 6.443055 6.090450 4.754888 4.373842 47 H 4.904116 6.914500 6.016784 4.936834 4.823158 48 H 3.546366 5.176249 4.590450 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340545 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085287617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711133736 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000252 -0.000020 -0.000007 Rot= 1.000000 -0.000000 0.000003 -0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000121 -0.000000734 -0.000000565 2 9 -0.000000056 -0.000000344 -0.000000220 3 9 0.000000676 0.000000864 0.000000454 4 8 0.000000380 0.000000015 0.000000449 5 7 -0.000000367 0.000000260 0.000000542 6 7 -0.000000678 0.000000332 0.000000306 7 7 -0.000000426 0.000000776 0.000000804 8 7 0.000000101 -0.000000245 -0.000000411 9 7 -0.000000427 0.000000375 0.000000216 10 6 -0.000000849 0.000000609 0.000000757 11 6 -0.000000672 0.000000140 0.000000395 12 6 -0.000000519 0.000000051 0.000000143 13 6 -0.000000113 0.000000031 -0.000000178 14 6 0.000000355 -0.000000400 -0.000000297 15 6 0.000000705 -0.000000235 -0.000000468 16 6 0.000000105 -0.000000499 -0.000000147 17 6 -0.000000335 -0.000000736 -0.000000627 18 6 0.000000029 -0.000000398 -0.000000347 19 6 -0.000000069 0.000000218 0.000000127 20 6 -0.000000137 -0.000000230 -0.000000295 21 6 -0.000000294 -0.000000533 0.000000022 22 6 -0.000000203 -0.000000343 -0.000000149 23 6 -0.000000259 0.000000028 0.000000149 24 6 0.000000109 0.000000129 0.000000382 25 6 0.000000224 0.000000023 -0.000000088 26 6 0.000000090 0.000000125 -0.000000109 27 6 0.000000474 0.000000421 0.000000158 28 6 0.000000571 0.000000609 0.000000111 29 6 0.000000483 0.000000384 0.000000183 30 6 0.000000347 0.000000104 -0.000000116 31 6 0.000000149 -0.000000035 -0.000000134 32 1 -0.000000856 0.000000794 0.000000858 33 1 -0.000000538 0.000000325 0.000000319 34 1 0.000000136 0.000000178 0.000000170 35 1 0.000000157 -0.000000422 -0.000000437 36 1 -0.000000351 -0.000000974 -0.000000596 37 1 -0.000000524 -0.000000694 -0.000000373 38 1 -0.000000543 -0.000000394 -0.000000264 39 1 0.000000167 0.000000451 0.000000255 40 1 0.000000260 0.000000134 0.000000041 41 1 0.000000491 0.000000580 0.000000287 42 1 0.000000589 0.000000471 0.000000217 43 1 0.000000211 -0.000000076 -0.000000137 44 1 -0.000000433 -0.000000252 0.000000022 45 1 -0.000000379 -0.000000231 -0.000000103 46 1 0.000000785 -0.000000032 -0.000000291 47 1 0.000000747 -0.000000467 -0.000000592 48 1 0.000000806 -0.000000151 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000974 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000077 Search for a local minimum. Step number 105 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= -1.16D-09 DEPred=-1.26D-09 R= 9.25D-01 Trust test= 9.25D-01 RLast= 5.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00000 0.00173 0.00265 0.00315 0.00394 Eigenvalues --- 0.00682 0.00750 0.00973 0.01149 0.01434 Eigenvalues --- 0.01593 0.01822 0.01928 0.02026 0.02058 Eigenvalues --- 0.02106 0.02130 0.02142 0.02148 0.02175 Eigenvalues --- 0.02196 0.02213 0.02231 0.02235 0.02255 Eigenvalues --- 0.02279 0.02310 0.02351 0.02405 0.02451 Eigenvalues --- 0.02590 0.03249 0.03651 0.04071 0.04392 Eigenvalues --- 0.04929 0.05072 0.05202 0.05256 0.05499 Eigenvalues --- 0.05663 0.05683 0.06285 0.06687 0.07136 Eigenvalues --- 0.07626 0.07986 0.08262 0.09196 0.10971 Eigenvalues --- 0.12871 0.14071 0.14624 0.14863 0.14986 Eigenvalues --- 0.15430 0.15567 0.15589 0.15773 0.15914 Eigenvalues --- 0.15936 0.15980 0.16018 0.16642 0.17627 Eigenvalues --- 0.18013 0.18482 0.19062 0.19754 0.21338 Eigenvalues --- 0.21898 0.22020 0.22272 0.22397 0.22492 Eigenvalues --- 0.23336 0.23392 0.23611 0.23752 0.24433 Eigenvalues --- 0.24812 0.24965 0.24988 0.26006 0.26474 Eigenvalues --- 0.27642 0.28791 0.28938 0.29826 0.30149 Eigenvalues --- 0.31940 0.33245 0.33777 0.34107 0.34215 Eigenvalues --- 0.34390 0.34509 0.34813 0.34990 0.35256 Eigenvalues --- 0.35438 0.35492 0.35516 0.35549 0.35842 Eigenvalues --- 0.36017 0.36304 0.36422 0.36978 0.37530 Eigenvalues --- 0.38435 0.39075 0.39875 0.40302 0.41875 Eigenvalues --- 0.42509 0.43428 0.44800 0.44841 0.45961 Eigenvalues --- 0.46083 0.46745 0.46833 0.47395 0.47871 Eigenvalues --- 0.47930 0.48893 0.50359 0.51542 0.52412 Eigenvalues --- 0.52997 0.53323 0.55615 0.57251 0.60032 Eigenvalues --- 0.62670 0.64835 1.24523 Eigenvalue 1 is 2.51D-07 Eigenvector: D75 D76 D73 D66 D68 1 0.31300 0.25872 0.23387 0.20302 0.19008 D74 D64 D56 D62 D7 1 0.17960 0.16809 0.15432 0.15130 -0.14927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.50072478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94817 0.05183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023361 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 -0.00002 -0.00002 3.28325 R2 3.24201 -0.00000 -0.00000 0.00003 0.00003 3.24204 R3 2.56032 0.00000 -0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 -0.00000 -0.00000 0.00001 0.00000 2.52871 R5 2.64240 0.00000 -0.00000 0.00003 0.00003 2.64243 R6 1.83999 0.00000 -0.00000 -0.00001 -0.00001 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00002 -0.00002 2.54703 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00003 0.00003 2.71971 R10 2.49545 -0.00000 -0.00000 0.00002 0.00002 2.49547 R11 2.56541 -0.00000 -0.00000 -0.00002 -0.00002 2.56539 R12 2.48961 0.00000 0.00000 -0.00001 -0.00001 2.48960 R13 2.46129 -0.00000 -0.00000 -0.00002 -0.00002 2.46126 R14 2.60127 0.00000 0.00000 -0.00001 -0.00001 2.60126 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00001 -0.00001 2.04341 R17 2.04370 0.00000 -0.00000 -0.00001 -0.00001 2.04369 R18 2.93210 0.00000 -0.00000 0.00004 0.00004 2.93215 R19 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00001 0.00000 2.06303 R21 2.95279 -0.00000 0.00000 -0.00003 -0.00003 2.95276 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 -0.00000 0.00001 0.00001 2.89425 R24 2.83683 0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00002 -0.00002 2.06719 R26 2.06373 -0.00000 -0.00000 0.00001 0.00001 2.06374 R27 2.06575 0.00000 0.00000 -0.00001 -0.00001 2.06574 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59098 R30 2.04168 0.00000 0.00000 -0.00001 -0.00001 2.04166 R31 2.77411 0.00000 -0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 -0.00000 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 0.00000 0.00001 0.00001 2.05004 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 0.00000 -0.00000 0.00001 0.00001 2.61817 R41 2.05007 -0.00000 -0.00000 0.00001 0.00001 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00001 0.00001 2.63423 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00002 0.00002 2.61994 R46 2.04601 -0.00000 -0.00000 0.00001 0.00001 2.04602 R47 2.62000 -0.00000 -0.00000 0.00002 0.00002 2.62002 R48 2.62816 -0.00000 -0.00000 0.00001 0.00001 2.62817 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 0.00000 0.00000 -0.00001 -0.00001 2.04922 A1 1.56256 -0.00000 0.00000 0.00001 0.00001 1.56256 A2 1.86337 -0.00000 -0.00000 0.00003 0.00003 1.86340 A3 1.91554 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00001 -0.00001 2.10022 A5 2.26390 0.00000 -0.00000 0.00001 0.00001 2.26391 A6 1.78351 0.00000 -0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 -0.00000 0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 -0.00000 0.00000 0.00002 0.00002 1.96242 A9 2.01405 0.00000 -0.00000 0.00001 0.00001 2.01405 A10 2.12029 -0.00000 0.00000 -0.00001 -0.00001 2.12028 A11 2.14882 -0.00000 -0.00000 0.00001 0.00001 2.14883 A12 1.92745 -0.00000 -0.00000 0.00001 0.00001 1.92746 A13 2.14417 0.00000 0.00000 -0.00002 -0.00002 2.14415 A14 2.21157 -0.00000 -0.00000 0.00001 0.00001 2.21158 A15 1.95209 0.00000 -0.00000 0.00002 0.00002 1.95211 A16 1.91235 -0.00000 0.00000 -0.00002 -0.00002 1.91233 A17 1.85490 -0.00000 -0.00000 0.00001 0.00001 1.85491 A18 1.92671 -0.00000 -0.00000 0.00004 0.00004 1.92675 A19 1.91590 -0.00000 0.00000 -0.00003 -0.00003 1.91587 A20 1.89999 0.00000 0.00000 -0.00002 -0.00002 1.89997 A21 1.92009 -0.00000 0.00000 -0.00003 -0.00003 1.92007 A22 1.92681 -0.00000 -0.00000 0.00002 0.00002 1.92684 A23 1.86848 0.00000 -0.00000 -0.00001 -0.00001 1.86847 A24 1.91610 0.00000 -0.00000 0.00003 0.00003 1.91613 A25 1.90543 -0.00000 -0.00000 -0.00003 -0.00003 1.90541 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92635 A27 1.93710 -0.00000 -0.00000 0.00002 0.00002 1.93712 A28 1.92198 -0.00000 0.00000 0.00002 0.00002 1.92200 A29 1.88710 -0.00000 -0.00000 -0.00002 -0.00002 1.88708 A30 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 -0.00000 -0.00000 0.00001 0.00001 1.90901 A32 1.89275 0.00000 0.00000 -0.00003 -0.00003 1.89272 A33 1.91514 -0.00000 0.00000 -0.00001 -0.00001 1.91513 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93202 A35 1.92707 0.00000 -0.00000 0.00001 0.00001 1.92708 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00002 -0.00002 1.89357 A38 1.89407 -0.00000 -0.00000 0.00001 0.00001 1.89408 A39 1.98236 0.00000 0.00000 -0.00001 -0.00001 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00002 -0.00001 1.92785 A43 2.11160 -0.00000 -0.00000 0.00001 0.00001 2.11160 A44 2.24339 0.00000 0.00000 0.00001 0.00001 2.24340 A45 1.98950 -0.00000 -0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 -0.00000 -0.00000 0.00001 0.00001 2.08479 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09057 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00001 2.09636 A53 2.07785 0.00000 -0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 -0.00000 0.00001 0.00001 2.09213 A55 2.10267 -0.00000 -0.00000 -0.00002 -0.00002 2.10265 A56 2.08835 -0.00000 0.00000 0.00001 0.00001 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00002 0.00002 2.09834 A59 2.09020 0.00000 -0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 0.00000 0.00000 0.00000 0.00001 2.09316 A61 2.08876 0.00000 -0.00000 0.00002 0.00002 2.08878 A62 2.10127 -0.00000 -0.00000 -0.00003 -0.00003 2.10124 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00001 -0.00001 2.09857 A67 2.13779 -0.00000 -0.00000 0.00001 0.00001 2.13780 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04631 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09383 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A72 2.07358 0.00000 -0.00000 0.00001 0.00001 2.07359 A73 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-0.00157 D115 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00108 D116 3.13833 -0.00000 -0.00000 0.00002 0.00002 3.13835 D117 -0.00046 -0.00000 -0.00000 0.00001 0.00001 -0.00045 D118 3.14120 0.00000 -0.00000 0.00003 0.00003 3.14124 D119 -3.13982 -0.00000 0.00000 -0.00003 -0.00003 -3.13985 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00002 0.00002 3.13382 D122 0.00103 0.00000 -0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00003 -0.00003 -3.14066 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001238 0.000006 NO RMS Displacement 0.000234 0.000004 NO Predicted change in Energy=-1.513652D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989646 7.932554 6.655210 2 9 0 -2.048609 10.786116 2.831593 3 9 0 2.369707 9.510085 -0.033198 4 8 0 1.063183 8.401860 4.432506 5 7 0 1.116218 11.122790 5.115056 6 7 0 2.081958 10.826772 6.007451 7 7 0 2.796812 12.409068 4.554928 8 7 0 -0.504047 7.371723 6.474189 9 7 0 3.790388 4.335304 11.992453 10 6 0 3.063921 11.625305 5.630708 11 6 0 1.562835 12.059009 4.254256 12 6 0 -0.124571 10.393577 5.118139 13 6 0 -0.076341 9.167871 4.167949 14 6 0 -1.366644 8.305781 4.350794 15 6 0 -1.345790 7.084332 3.427033 16 6 0 -1.491383 7.859239 5.778588 17 6 0 -2.204426 7.262106 8.025337 18 6 0 -0.879852 7.033888 7.754607 19 6 0 3.001924 4.797964 11.275674 20 6 0 0.115840 6.469423 8.673834 21 6 0 -0.119611 6.404750 10.053523 22 6 0 0.820855 5.856191 10.908728 23 6 0 2.028422 5.364790 10.395295 24 6 0 2.278304 5.434798 9.019380 25 6 0 1.329186 5.982236 8.171422 26 6 0 0.036539 9.653944 2.730870 27 6 0 1.163769 9.344260 1.971520 28 6 0 1.278016 9.821926 0.675019 29 6 0 0.301349 10.612451 0.088978 30 6 0 -0.827837 10.929668 0.836342 31 6 0 -0.939483 10.449513 2.130040 32 1 0 4.007875 11.647040 6.157720 33 1 0 0.960612 12.445266 3.443258 34 1 0 0.944321 8.018774 5.319730 35 1 0 -2.230744 8.930646 4.106838 36 1 0 -2.751735 7.052721 8.933016 37 1 0 -1.039041 6.805664 10.468459 38 1 0 0.634187 5.812287 11.976478 39 1 0 3.215298 5.057426 8.623734 40 1 0 1.517235 6.032846 7.104718 41 1 0 1.949500 8.739857 2.406931 42 1 0 0.429864 10.968602 -0.926792 43 1 0 -1.624484 11.544137 0.431740 44 1 0 -0.941800 11.061082 4.837018 45 1 0 -0.280061 10.058537 6.145464 46 1 0 -0.450130 6.490446 3.621299 47 1 0 -2.227930 6.460148 3.591918 48 1 0 -1.333311 7.398235 2.380212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862963 0.000000 3 F 8.714704 5.418191 0.000000 4 O 4.646082 4.234483 4.783062 0.000000 5 N 5.422895 3.917100 5.538643 2.805734 0.000000 6 N 5.875139 5.210500 6.189176 3.065706 1.347832 7 N 7.611403 5.392769 5.444026 4.367856 2.189212 8 N 2.554507 5.226113 7.428131 2.772338 4.306158 9 N 9.348542 12.634406 13.168635 9.007071 10.025953 10 C 7.164614 5.888739 6.085714 3.978598 2.076528 11 C 6.596764 4.084942 5.052754 3.695425 1.347943 12 C 4.077729 3.014017 5.791222 2.418220 1.439207 13 C 4.024901 2.880000 4.873386 1.398312 2.478087 14 C 2.843196 2.987492 5.884730 2.433098 3.832002 15 C 3.720601 3.814670 5.626934 2.924039 5.021956 16 C 1.737422 4.190691 7.170088 2.938057 4.229730 17 C 1.715611 6.278368 9.534993 4.988461 5.865262 18 C 2.543129 6.299307 8.794378 4.084493 5.260289 19 C 8.189827 11.518175 12.267614 7.973439 9.028429 20 C 3.982416 7.579608 9.494100 4.756115 5.943019 21 C 4.703171 8.664506 10.843511 6.081388 6.940866 22 C 6.076481 9.888281 11.639400 6.962802 7.835237 23 C 6.764811 10.159850 11.227351 6.760942 7.865597 24 C 6.291215 9.254593 9.928015 5.596373 6.996245 25 C 4.975435 7.937288 8.991340 4.461483 5.984315 26 C 5.246087 2.374827 3.620005 2.348888 3.001259 27 C 6.417220 3.624644 2.345353 2.637174 3.612097 28 C 7.585865 4.080062 1.338134 4.022617 4.629509 29 C 7.818433 3.615854 2.346964 4.932883 5.117217 30 C 6.893137 2.343485 3.604941 4.785203 4.703620 31 C 5.569148 1.354857 4.063602 3.674902 3.686397 32 H 7.937896 6.963139 6.751121 4.709434 3.118280 33 H 6.803363 3.490318 4.763043 4.163924 2.137303 34 H 4.155363 4.775630 5.736686 0.973678 3.115502 35 H 2.840127 2.258803 6.216091 3.351958 4.126033 36 H 2.453387 7.187488 10.614178 6.052136 6.789943 37 H 4.428951 8.670925 11.367420 6.587861 7.207055 38 H 6.778170 10.750129 12.685347 7.987580 8.689816 39 H 7.116374 9.699252 9.771574 5.777822 7.314752 40 H 4.911509 7.319045 7.985470 3.599876 5.479699 41 H 6.564661 4.511362 2.593078 2.236684 3.702251 42 H 8.854230 4.505728 2.586267 5.975896 6.082662 43 H 7.323850 2.552209 4.506340 5.753572 5.442649 44 H 4.157786 2.307024 6.090211 3.354854 2.077631 45 H 3.481595 3.826078 6.745215 2.735527 2.035673 46 H 4.211108 4.650974 5.515891 2.569373 5.113058 47 H 3.483095 4.395936 6.601655 3.912577 5.936624 48 H 4.615686 3.491867 4.898652 3.310945 5.229901 6 7 8 9 10 6 N 0.000000 7 N 2.263736 0.000000 8 N 4.340810 6.320923 0.000000 9 N 8.993227 11.022233 7.623204 0.000000 10 C 1.320546 1.357547 5.615587 9.702766 0.000000 11 C 2.204901 1.317438 5.583077 11.157836 2.082301 12 C 2.418120 3.593590 3.333837 9.964224 3.456352 13 C 3.285419 4.348576 2.954289 9.976380 4.247340 14 C 4.581787 5.849188 2.474943 10.037660 5.682194 15 C 5.693318 6.840037 3.174316 10.358759 6.702400 16 C 4.650526 6.370784 1.302445 8.884105 5.912353 17 C 5.928895 7.971658 2.304206 7.761570 7.247568 18 C 5.119652 7.255919 1.376529 6.859506 6.414468 19 C 8.058972 10.155757 6.478451 1.161680 8.859011 20 C 5.473729 7.709239 2.456999 5.391660 6.673449 21 C 6.385286 8.648230 3.727527 4.830129 7.546546 22 C 7.093629 9.338917 4.870045 3.507946 8.134588 23 C 7.006375 9.182710 5.080970 2.591385 7.935213 24 C 6.179292 8.297025 4.239240 3.512043 7.100892 25 C 5.359008 7.519117 2.858674 4.834271 6.427190 26 C 4.036738 4.305462 4.417375 11.320611 4.632534 27 C 4.396550 4.328265 5.191005 11.506861 4.712049 28 C 5.485515 4.904461 6.542906 12.825730 5.567808 29 C 6.184240 5.422165 7.205685 13.902110 6.274428 30 C 5.934465 5.399499 6.674514 13.757633 6.214148 31 C 4.930086 4.866193 5.341725 12.530859 5.446504 32 H 2.098708 2.148558 6.223819 9.356970 1.081324 33 H 3.232960 2.146800 6.088728 12.118905 3.143435 34 H 3.106772 4.826108 1.961943 8.135925 4.194816 35 H 5.080061 6.129969 3.319047 10.934081 6.133257 36 H 6.794628 8.868171 3.346594 7.716468 8.101581 37 H 6.768348 9.004540 4.069500 5.634591 7.966622 38 H 7.929084 10.162375 5.831175 3.484729 8.942236 39 H 6.435429 8.412903 4.879553 3.492915 7.219290 40 H 4.950216 6.985338 2.505143 5.651444 5.986697 41 H 4.163713 4.335312 4.943103 10.708463 4.467715 42 H 7.129745 6.142201 8.281560 14.906396 7.097205 43 H 6.733564 6.107098 7.428028 14.660771 7.001215 44 H 3.250835 3.984201 4.059966 10.900915 4.122390 45 H 2.487642 4.185922 2.716100 9.138448 3.728532 46 H 5.559579 6.815012 2.986392 9.628231 6.538583 47 H 6.593736 7.846341 3.479976 10.550076 7.670672 48 H 6.047793 6.848047 4.177204 11.314991 6.911548 11 12 13 14 15 11 C 0.000000 12 C 2.523351 0.000000 13 C 3.324609 1.551625 0.000000 14 C 4.762131 2.547637 1.562535 0.000000 15 C 5.821667 3.911817 2.549822 1.531570 0.000000 16 C 5.412014 2.954189 2.511776 1.501185 2.480220 17 C 7.171024 4.752232 4.800014 3.910678 4.681161 18 C 6.593255 4.336925 4.250133 3.666145 4.352877 19 C 10.202650 8.888256 8.893344 8.907476 9.259118 20 C 7.271171 5.300919 5.255622 4.925306 5.481185 21 C 8.272409 6.345768 6.502053 6.139228 6.773161 22 C 9.127293 7.417049 7.563749 7.334313 7.885331 23 C 9.096247 7.600819 7.594294 7.530731 7.930877 24 C 8.191366 6.751517 6.558702 6.582088 6.865083 25 C 7.233668 5.558406 5.305806 5.221452 5.556918 26 C 3.230267 2.504410 1.521251 2.531920 2.999730 27 C 3.569314 3.558384 2.528494 3.625241 3.677454 28 C 4.230438 4.694183 3.802976 4.775379 4.685334 29 C 4.586220 5.051908 4.343669 5.125037 5.128674 30 C 4.321211 4.372158 3.842952 4.418877 4.665465 31 C 3.655731 3.097732 2.557478 3.116056 3.629286 32 H 3.125878 4.441735 5.175547 6.581371 7.545640 33 H 1.081474 2.862216 3.513085 4.834778 5.836040 34 H 4.223896 2.612060 1.920619 2.522255 3.114497 35 H 4.919311 2.756603 2.168285 1.093910 2.157349 36 H 8.097482 5.711093 5.859817 4.948271 5.682739 37 H 8.543050 6.506558 6.797297 6.307416 7.053611 38 H 9.975802 8.282556 8.528653 8.268730 8.867435 39 H 8.416955 7.205444 6.898164 7.057196 7.205385 40 H 6.666472 5.065372 4.581755 4.589890 4.777855 41 H 3.818231 3.793047 2.718163 3.868312 3.826265 42 H 5.414413 6.097478 5.427270 6.178266 6.098876 43 H 5.003572 5.053303 4.690697 5.090424 5.379527 44 H 2.758381 1.091996 2.186532 2.829945 4.238609 45 H 3.312826 1.091707 2.178384 2.733800 4.167918 46 H 5.954961 4.192964 2.758107 2.160464 1.092083 47 H 6.793809 4.714375 3.506125 2.173492 1.093145 48 H 5.798493 4.234308 2.812043 2.169780 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431642 0.000000 18 C 2.227066 1.371086 0.000000 19 C 7.731699 6.613831 5.697847 0.000000 20 C 3.591267 2.536243 1.467992 4.229992 0.000000 21 C 4.719360 3.032334 2.501758 3.717445 1.401129 22 C 5.973021 4.409406 3.771983 2.451848 2.422365 23 C 6.318646 5.208984 4.268159 1.429708 2.800289 24 C 5.530930 4.941866 3.759080 2.453578 2.422003 25 C 4.147819 3.761093 2.481845 3.719803 1.400706 26 C 3.852803 6.226893 5.739547 10.265852 6.742869 27 C 4.873282 7.233865 6.554257 10.517362 7.367757 28 C 6.129284 8.526855 7.908863 11.856894 8.750484 29 C 6.570063 8.971595 8.541851 12.893546 9.534088 30 C 5.856076 8.187043 7.939912 12.698210 9.067006 31 C 4.508438 6.820130 6.580714 11.450647 7.731498 32 H 6.688274 7.829963 6.908045 8.609020 6.948848 33 H 5.700674 7.607764 7.159473 11.135301 7.986443 34 H 2.483678 4.219890 3.197848 7.076766 3.786408 35 H 2.118801 4.259033 4.327681 9.790408 5.693990 36 H 3.491328 1.080402 2.212001 6.608825 2.937754 37 H 4.827993 2.745051 2.728080 4.583869 2.160437 38 H 6.864539 5.076535 4.648528 2.669486 3.407047 39 H 6.172346 5.881504 4.629474 2.673132 3.406300 40 H 3.761132 4.026087 2.677772 4.596315 2.148635 41 H 4.897268 7.141802 6.285952 9.762209 6.913121 42 H 7.636848 10.040827 9.621019 13.913750 10.607226 43 H 6.494996 8.736982 8.632567 13.583277 9.834305 44 H 3.382365 5.117795 4.973375 9.809990 6.076438 45 H 2.537481 3.880353 3.478160 8.047615 4.408076 46 H 2.758931 4.802975 4.190969 8.565666 5.084178 47 H 2.698423 4.505430 4.412989 9.442158 5.596357 48 H 3.433144 5.713565 5.405784 10.231565 6.524754 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410887 1.401181 0.000000 24 C 2.785723 2.423090 1.400173 0.000000 25 C 2.412433 2.786957 2.411593 1.385477 0.000000 26 C 8.012670 9.050715 9.005990 7.897598 6.689692 27 C 8.695202 9.599890 9.356484 8.136240 7.054740 28 C 10.079027 10.984755 10.719746 9.480286 8.422702 29 C 10.824699 11.830422 11.693627 10.510401 9.371299 30 C 10.292371 11.397865 11.423646 10.334594 9.106769 31 C 8.933861 10.062940 10.147774 9.108487 7.848677 32 H 7.726255 8.140216 7.832110 7.054961 6.581822 33 H 9.019441 9.958348 9.980190 9.054066 8.016367 34 H 5.113298 5.994073 5.829260 4.705725 3.525302 35 H 6.797065 8.064133 8.390502 7.528980 6.155247 36 H 2.933169 4.254236 5.276104 5.284546 4.287176 37 H 1.085474 2.134139 3.389809 3.870901 3.400428 38 H 2.148716 1.084833 2.155060 3.404415 3.871738 39 H 3.870555 3.404787 2.154431 1.084851 2.148785 40 H 3.393085 3.871259 3.396397 2.145418 1.084335 41 H 8.258590 9.048200 8.672443 7.399730 6.420173 42 H 11.903696 12.898417 12.733725 11.531091 10.413939 43 H 11.011660 12.169622 12.280085 11.238476 9.978056 44 H 7.040550 8.189231 8.494964 7.714681 6.486163 45 H 5.352460 6.446737 6.739542 6.015280 4.828086 46 H 6.441280 7.424574 7.300503 6.139872 4.912012 47 H 6.797089 7.949564 8.099524 7.128452 5.818362 48 H 7.831972 8.930505 8.926238 7.808803 6.529323 26 27 28 29 30 26 C 0.000000 27 C 1.393974 0.000000 28 C 2.407490 1.386410 0.000000 29 C 2.822845 2.428177 1.386453 0.000000 30 C 2.442101 2.787229 2.384897 1.390769 0.000000 31 C 1.395187 2.381256 2.725483 2.394190 1.384438 32 H 5.611350 5.560217 6.390867 7.185982 7.226050 33 H 3.025374 3.438535 3.826984 3.878792 3.505937 34 H 3.193751 3.607711 4.993601 5.873784 5.631574 35 H 2.749003 4.031547 4.988302 5.038170 4.081713 36 H 7.280621 8.309316 9.596973 10.010494 9.180862 37 H 8.315038 9.137549 10.506096 11.136512 10.479967 38 H 10.029794 10.623298 12.008942 12.824391 12.346163 39 H 8.121473 8.175430 9.467608 10.592047 10.558108 40 H 5.868164 6.118833 7.466953 8.465918 8.292814 41 H 2.144740 1.082709 2.149717 3.405278 3.869835 42 H 3.906600 3.402546 2.144767 1.084043 2.166094 43 H 3.408494 3.871013 3.383741 2.166647 1.084399 44 H 2.715335 3.948668 4.877021 4.928547 4.004456 45 H 3.453025 4.473996 5.692922 6.109491 5.407930 46 H 3.322263 3.670244 4.771354 5.480232 5.254079 47 H 4.008685 4.737870 5.665820 5.992451 5.434159 48 H 2.662268 3.192091 3.949808 4.272359 3.887166 31 32 33 34 35 31 C 0.000000 32 H 6.490965 0.000000 33 H 3.052528 4.158279 0.000000 34 H 4.430726 4.822023 4.807832 0.000000 35 H 2.807497 7.106706 4.793500 3.519042 0.000000 36 H 7.816836 8.631474 8.543916 5.258319 5.204808 37 H 9.100372 8.215397 9.228064 5.649316 6.812189 38 H 10.996938 8.904159 10.812900 7.019762 8.936622 39 H 9.407703 7.080425 9.300598 4.984311 8.066198 40 H 7.091532 6.214440 7.405083 2.730993 5.606414 41 H 3.368355 5.172720 3.972647 3.164608 4.516694 42 H 3.389511 7.965724 4.643228 6.927134 6.047274 43 H 2.133460 8.032491 4.069889 6.551290 4.550190 44 H 2.775203 5.156247 2.734539 3.611939 2.594860 45 H 4.087949 4.572732 3.812828 2.518250 3.038635 46 H 4.258819 7.273081 6.122236 2.676742 3.059561 47 H 4.439845 8.507201 6.783107 3.934187 2.523592 48 H 3.086743 7.800652 5.644880 3.770072 2.476875 36 37 38 39 40 36 H 0.000000 37 H 2.313427 0.000000 38 H 4.718665 2.461831 0.000000 39 H 6.299391 4.955677 4.298004 0.000000 40 H 4.754673 4.294944 4.956053 2.478361 0.000000 41 H 8.218139 8.812531 10.093410 7.335610 5.439114 42 H 11.075761 12.220453 13.896895 11.572087 9.489426 43 H 9.680661 11.114477 13.085743 11.515628 9.207245 44 H 6.009993 7.059119 9.000304 8.225847 6.039245 45 H 4.786914 5.463105 7.270984 6.585626 4.511832 46 H 5.816173 6.879664 8.452494 6.365003 4.026677 47 H 5.399337 6.987106 8.883258 7.544238 5.152534 48 H 6.713460 8.115262 9.923437 8.071605 5.684264 41 42 43 44 45 41 H 0.000000 42 H 4.288392 0.000000 43 H 4.953658 2.529267 0.000000 44 H 4.433173 5.925497 4.483958 0.000000 45 H 4.548239 7.165823 6.054843 1.776239 0.000000 46 H 3.506104 6.443090 6.090336 4.755043 4.373970 47 H 4.904304 6.914389 6.016462 4.936902 4.823194 48 H 3.546479 5.176155 4.590188 4.427824 4.729024 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773242 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340482 0.0735378 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5053720834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4679569180 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000069 -0.000055 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003698 0.000003572 0.000011694 2 9 -0.000000655 0.000001977 0.000004099 3 9 -0.000002386 0.000001658 0.000002890 4 8 -0.000004233 0.000005400 -0.000007364 5 7 -0.000014517 -0.000004273 -0.000001531 6 7 0.000015399 0.000004940 -0.000001245 7 7 0.000002430 0.000001071 0.000001290 8 7 0.000012547 -0.000013445 0.000001530 9 7 0.000001338 -0.000000749 0.000002087 10 6 -0.000004386 -0.000007786 0.000012951 11 6 -0.000010118 -0.000006140 -0.000005479 12 6 -0.000000001 -0.000002852 -0.000000372 13 6 0.000013754 0.000006956 0.000004999 14 6 -0.000000518 -0.000009188 0.000001015 15 6 0.000010477 0.000002947 -0.000000470 16 6 0.000002991 0.000008448 -0.000001727 17 6 0.000002470 -0.000007732 -0.000016796 18 6 -0.000006109 0.000015300 0.000007468 19 6 -0.000000315 0.000001939 -0.000002140 20 6 0.000002742 -0.000003548 -0.000003784 21 6 0.000005004 -0.000001142 0.000000976 22 6 -0.000003945 0.000001322 0.000005135 23 6 -0.000003385 0.000000957 -0.000000116 24 6 -0.000001158 0.000001819 -0.000007686 25 6 -0.000002926 -0.000004138 0.000005661 26 6 0.000006827 0.000000602 -0.000001633 27 6 0.000001626 0.000002155 -0.000004286 28 6 -0.000005339 0.000003157 0.000003583 29 6 0.000002930 -0.000004856 0.000004133 30 6 0.000007281 -0.000002627 -0.000006099 31 6 0.000002992 -0.000004128 0.000001251 32 1 0.000001598 0.000000892 0.000001554 33 1 -0.000003478 0.000004639 -0.000003320 34 1 -0.000006557 -0.000001136 -0.000000605 35 1 -0.000006751 0.000002953 -0.000005601 36 1 -0.000004523 -0.000003977 0.000000919 37 1 -0.000000594 -0.000000129 0.000001087 38 1 0.000001330 -0.000001849 -0.000004088 39 1 -0.000000392 0.000001538 0.000003647 40 1 0.000001098 0.000001255 0.000000336 41 1 -0.000002823 0.000002100 -0.000001014 42 1 0.000000022 0.000001578 0.000001101 43 1 -0.000002101 0.000002849 -0.000001626 44 1 -0.000002006 -0.000003961 -0.000003835 45 1 0.000002011 0.000002163 -0.000000107 46 1 -0.000001238 0.000001503 -0.000000358 47 1 -0.000001506 -0.000002130 0.000000567 48 1 -0.000001208 0.000000094 0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016796 RMS 0.000005070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013307 RMS 0.000003367 Search for a local minimum. Step number 106 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= 9.97D-09 DEPred=-1.51D-10 R=-6.59D+01 Trust test=-6.59D+01 RLast= 1.21D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00000 0.00174 0.00263 0.00293 0.00367 Eigenvalues --- 0.00642 0.00822 0.00972 0.01358 0.01497 Eigenvalues --- 0.01577 0.01870 0.01980 0.02036 0.02078 Eigenvalues --- 0.02115 0.02134 0.02146 0.02170 0.02176 Eigenvalues --- 0.02205 0.02211 0.02232 0.02241 0.02263 Eigenvalues --- 0.02281 0.02302 0.02381 0.02424 0.02476 Eigenvalues --- 0.02588 0.03341 0.03460 0.04274 0.04678 Eigenvalues --- 0.04789 0.05087 0.05186 0.05237 0.05520 Eigenvalues --- 0.05623 0.05693 0.06327 0.06834 0.07144 Eigenvalues --- 0.07713 0.07896 0.08235 0.09193 0.11702 Eigenvalues --- 0.12879 0.14226 0.14550 0.14809 0.14907 Eigenvalues --- 0.15497 0.15557 0.15620 0.15795 0.15913 Eigenvalues --- 0.15938 0.15975 0.16019 0.16732 0.17849 Eigenvalues --- 0.18643 0.18738 0.19262 0.19617 0.21162 Eigenvalues --- 0.21701 0.22014 0.22259 0.22431 0.22604 Eigenvalues --- 0.23343 0.23459 0.23581 0.23936 0.24463 Eigenvalues --- 0.24833 0.24962 0.25307 0.26070 0.27058 Eigenvalues --- 0.27865 0.28852 0.29662 0.29802 0.31137 Eigenvalues --- 0.31944 0.33215 0.33804 0.34104 0.34290 Eigenvalues --- 0.34437 0.34505 0.34823 0.34978 0.35177 Eigenvalues --- 0.35440 0.35470 0.35534 0.35573 0.35820 Eigenvalues --- 0.35949 0.36307 0.36469 0.36913 0.37361 Eigenvalues --- 0.38461 0.39075 0.39985 0.40900 0.41813 Eigenvalues --- 0.42215 0.43381 0.44400 0.44963 0.45861 Eigenvalues --- 0.46328 0.46672 0.46881 0.47416 0.47889 Eigenvalues --- 0.48079 0.48968 0.50704 0.51066 0.51875 Eigenvalues --- 0.52138 0.53585 0.55543 0.57411 0.60680 Eigenvalues --- 0.62527 0.64432 1.24125 Eigenvalue 1 is 2.83D-07 Eigenvector: D76 D75 D74 D73 D16 1 0.38997 0.37386 0.35789 0.34177 -0.26737 D15 D14 D19 D18 D17 1 -0.25594 -0.21381 -0.17251 -0.16108 -0.11895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.08498082D-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=T Rises=F RFO-DIIS coefs: 0.00887 0.84550 0.14563 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 0.00001 0.00002 0.00000 0.00002 3.28327 R2 3.24204 -0.00001 -0.00003 0.00000 -0.00003 3.24201 R3 2.56031 0.00000 0.00001 0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00001 -0.00000 -0.00001 2.52870 R5 2.64243 -0.00001 -0.00003 0.00000 -0.00002 2.64240 R6 1.83999 0.00000 0.00001 0.00000 0.00001 1.83999 R7 2.54703 0.00001 0.00002 0.00000 0.00002 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71971 -0.00001 -0.00003 0.00000 -0.00003 2.71968 R10 2.49547 -0.00001 -0.00002 -0.00000 -0.00002 2.49545 R11 2.56539 0.00001 0.00002 -0.00000 0.00002 2.56541 R12 2.48960 0.00001 0.00001 0.00000 0.00001 2.48961 R13 2.46126 0.00001 0.00002 0.00000 0.00002 2.46128 R14 2.60126 0.00000 0.00001 -0.00000 0.00001 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00001 -0.00000 0.00001 2.04341 R17 2.04369 0.00001 0.00001 0.00000 0.00001 2.04370 R18 2.93215 -0.00001 -0.00005 0.00000 -0.00004 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00001 2.06302 R21 2.95276 -0.00000 0.00003 -0.00000 0.00003 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89425 -0.00000 -0.00001 0.00000 -0.00001 2.89423 R24 2.83683 0.00001 0.00000 0.00000 0.00000 2.83683 R25 2.06719 0.00001 0.00002 0.00000 0.00002 2.06721 R26 2.06374 -0.00000 -0.00001 0.00000 -0.00001 2.06373 R27 2.06574 0.00000 0.00001 -0.00000 0.00001 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59098 -0.00000 -0.00001 0.00000 -0.00001 2.59096 R30 2.04166 0.00000 0.00001 -0.00000 0.00001 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 0.00000 -0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05004 -0.00000 -0.00001 -0.00000 -0.00001 2.05002 R39 2.64594 -0.00000 0.00000 -0.00000 0.00000 2.64595 R40 2.61817 -0.00001 -0.00001 0.00000 -0.00001 2.61816 R41 2.05007 -0.00000 -0.00001 -0.00000 -0.00001 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63423 -0.00000 -0.00001 0.00000 -0.00001 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61994 -0.00001 -0.00002 0.00000 -0.00002 2.61992 R46 2.04602 -0.00000 -0.00001 0.00000 -0.00001 2.04601 R47 2.62002 -0.00001 -0.00002 -0.00000 -0.00002 2.62000 R48 2.62817 -0.00001 -0.00001 -0.00000 -0.00001 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61621 0.00000 0.00001 -0.00000 0.00001 2.61622 R51 2.04922 0.00000 0.00001 -0.00000 0.00001 2.04923 A1 1.56256 -0.00000 -0.00001 -0.00000 -0.00001 1.56256 A2 1.86340 -0.00001 -0.00003 0.00000 -0.00003 1.86337 A3 1.91554 0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00001 -0.00000 0.00000 2.10022 A5 2.26391 -0.00000 -0.00001 0.00000 -0.00001 2.26390 A6 1.78350 0.00000 0.00001 0.00000 0.00001 1.78351 A7 1.78416 0.00001 0.00001 -0.00000 0.00001 1.78416 A8 1.96242 -0.00001 -0.00002 -0.00000 -0.00002 1.96240 A9 2.01405 -0.00000 -0.00001 0.00000 -0.00001 2.01405 A10 2.12028 0.00000 0.00001 -0.00000 0.00001 2.12029 A11 2.14883 0.00000 -0.00001 -0.00000 -0.00001 2.14882 A12 1.92746 -0.00001 -0.00001 0.00000 -0.00001 1.92745 A13 2.14415 0.00000 0.00002 -0.00000 0.00002 2.14417 A14 2.21158 0.00000 -0.00001 -0.00000 -0.00001 2.21157 A15 1.95211 -0.00001 -0.00002 0.00000 -0.00002 1.95209 A16 1.91233 0.00001 0.00002 0.00000 0.00002 1.91235 A17 1.85491 -0.00000 -0.00001 -0.00000 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0.00000 0.00001 -0.00000 0.00001 -0.00107 D116 3.13835 -0.00000 -0.00002 0.00000 -0.00002 3.13833 D117 -0.00045 -0.00000 -0.00001 0.00000 -0.00001 -0.00046 D118 3.14124 -0.00000 -0.00003 0.00000 -0.00003 3.14120 D119 -3.13985 0.00000 0.00003 -0.00000 0.00003 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13382 -0.00000 -0.00002 0.00000 -0.00002 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00001 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D124 -3.14066 0.00000 0.00003 -0.00000 0.00003 -3.14063 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001150 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-9.981772D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932673 6.655197 2 9 0 -2.048459 10.786316 2.831776 3 9 0 2.369591 9.510064 -0.033301 4 8 0 1.063261 8.401871 4.432475 5 7 0 1.116155 11.122839 5.115050 6 7 0 2.082053 10.826804 6.007288 7 7 0 2.796596 12.409261 4.554800 8 7 0 -0.504009 7.371630 6.474174 9 7 0 3.790334 4.335383 11.992552 10 6 0 3.063904 11.625428 5.630490 11 6 0 1.562596 12.059146 4.254255 12 6 0 -0.124549 10.393509 5.118202 13 6 0 -0.076256 9.167881 4.167954 14 6 0 -1.366545 8.305737 4.350768 15 6 0 -1.345543 7.084252 3.427070 16 6 0 -1.491307 7.859262 5.778582 17 6 0 -2.204450 7.262039 8.025265 18 6 0 -0.879868 7.033833 7.754593 19 6 0 3.001854 4.797984 11.275752 20 6 0 0.115778 6.469315 8.673840 21 6 0 -0.119564 6.404959 10.053564 22 6 0 0.820880 5.856410 10.908799 23 6 0 2.028329 5.364739 10.395351 24 6 0 2.278107 5.434436 9.019400 25 6 0 1.328994 5.981829 8.171419 26 6 0 0.036605 9.654007 2.730893 27 6 0 1.163764 9.344268 1.971470 28 6 0 1.277959 9.821954 0.674980 29 6 0 0.301313 10.612540 0.089006 30 6 0 -0.827807 10.929815 0.836433 31 6 0 -0.939405 10.449641 2.130133 32 1 0 4.007935 11.647182 6.157368 33 1 0 0.960234 12.445477 3.443385 34 1 0 0.944307 8.018633 5.319625 35 1 0 -2.230678 8.930539 4.106710 36 1 0 -2.751809 7.052582 8.932903 37 1 0 -1.038881 6.806137 10.468500 38 1 0 0.634311 5.812731 11.976569 39 1 0 3.215031 5.056874 8.623780 40 1 0 1.516974 6.032238 7.104692 41 1 0 1.949475 8.739802 2.406817 42 1 0 0.429798 10.968724 -0.926756 43 1 0 -1.624432 11.544363 0.431892 44 1 0 -0.941875 11.060918 4.837140 45 1 0 -0.279918 10.058423 6.145527 46 1 0 -0.449785 6.490515 3.621310 47 1 0 -2.227581 6.459934 3.592036 48 1 0 -1.333190 7.398117 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646094 4.234456 4.783069 0.000000 5 N 5.422757 3.916806 5.538742 2.805775 0.000000 6 N 5.875141 5.210244 6.189118 3.065660 1.347844 7 N 7.611267 5.392339 5.444111 4.367904 2.189211 8 N 2.554530 5.226133 7.428169 2.772411 4.306241 9 N 9.348537 12.634313 13.168788 9.007109 10.026008 10 C 7.164578 5.888392 6.085668 3.978584 2.076536 11 C 6.596563 4.084515 5.052939 3.695506 1.347943 12 C 4.077559 3.013880 5.791303 2.418210 1.439193 13 C 4.024873 2.879980 4.873376 1.398299 2.478042 14 C 2.843207 2.987577 5.884655 2.433079 3.831969 15 C 3.720685 3.814937 5.626806 2.923918 5.021894 16 C 1.737434 4.190672 7.170053 2.938068 4.229665 17 C 1.715597 6.278311 9.534985 4.988515 5.865282 18 C 2.543125 6.299275 8.794429 4.084574 5.260348 19 C 8.189819 11.518095 12.267768 7.973493 9.028505 20 C 3.982412 7.579586 9.494215 4.756224 5.943149 21 C 4.703172 8.664361 10.843543 6.081396 6.940772 22 C 6.076482 9.888144 11.639469 6.962822 7.835176 23 C 6.764798 10.159792 11.227509 6.761022 7.865707 24 C 6.291201 9.254647 9.928268 5.596552 6.996571 25 C 4.975423 7.937384 8.991590 4.461716 5.984703 26 C 5.246044 2.374825 3.619987 2.348883 3.001183 27 C 6.417180 3.624639 2.345338 2.637189 3.612157 28 C 7.585796 4.080052 1.338132 4.022624 4.629547 29 C 7.818347 3.615856 2.346953 4.932885 5.117176 30 C 6.893051 2.343497 3.604925 4.785203 4.703490 31 C 5.569072 1.354863 4.063583 3.674889 3.686224 32 H 7.937927 6.962798 6.750986 4.709396 3.118294 33 H 6.803102 3.489859 4.763432 4.164092 2.137322 34 H 4.155314 4.775574 5.736690 0.973682 3.115683 35 H 2.840151 2.258887 6.215948 3.351961 4.126041 36 H 2.453374 7.187435 10.614178 6.052205 6.790003 37 H 4.428951 8.670676 11.367353 6.587789 7.206769 38 H 6.778183 10.749932 12.685363 7.987552 8.689641 39 H 7.116375 9.699389 9.771935 5.778076 7.315217 40 H 4.911493 7.319248 7.985810 3.600244 5.480287 41 H 6.564639 4.511351 2.593063 2.236709 3.702406 42 H 8.854139 4.505729 2.586262 5.975899 6.082619 43 H 7.323760 2.552230 4.506329 5.753574 5.442469 44 H 4.157446 2.306820 6.090332 3.354826 2.077632 45 H 3.481503 3.826031 6.745258 2.735478 2.035653 46 H 4.211278 4.651133 5.515682 2.569159 5.112910 47 H 3.483183 4.396324 6.601541 3.912428 5.936566 48 H 4.615698 3.492190 4.898579 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321053 0.000000 9 N 8.993340 11.022485 7.623167 0.000000 10 C 1.320533 1.357555 5.615746 9.703005 0.000000 11 C 2.204910 1.317445 5.583163 11.157983 2.082320 12 C 2.418121 3.593573 3.333827 9.964130 3.456341 13 C 3.285342 4.348502 2.954343 9.976367 4.247252 14 C 4.581775 5.849126 2.474950 10.037628 5.682157 15 C 5.693210 6.839942 3.174210 10.358620 6.702281 16 C 4.650539 6.370733 1.302456 8.884081 5.912350 17 C 5.929071 7.971730 2.304212 7.761580 7.247735 18 C 5.119832 7.256052 1.376535 6.859499 6.414663 19 C 8.059120 10.156026 6.478417 1.161681 8.859280 20 C 5.473979 7.709490 2.456998 5.391650 6.673750 21 C 6.385310 8.648239 3.727504 4.830126 7.546612 22 C 7.093673 9.338984 4.870023 3.507949 8.134696 23 C 7.006578 9.183004 5.080943 2.591387 7.935525 24 C 6.179716 8.297570 4.239229 3.512034 7.101449 25 C 5.359509 7.519685 2.858686 4.834257 6.427787 26 C 4.036592 4.305300 4.417427 11.320627 4.632354 27 C 4.396475 4.328269 5.191061 11.506950 4.711969 28 C 5.485416 4.904428 6.542947 12.825831 5.567692 29 C 6.184093 5.421989 7.205721 13.902172 6.274225 30 C 5.934277 5.399196 6.674553 13.757644 6.213878 31 C 4.929887 4.865884 5.341761 12.530838 5.446233 32 H 2.098706 2.148565 6.224014 9.357304 1.081327 33 H 3.232983 2.146807 6.088811 12.119049 3.143459 34 H 3.106955 4.826339 1.961941 8.135979 4.195033 35 H 5.080124 6.129908 3.319106 10.934100 6.133264 36 H 6.794866 8.868292 3.346603 7.716493 8.101813 37 H 6.768191 9.004317 4.069461 5.634597 7.966477 38 H 7.929011 10.162300 5.831148 3.484723 8.942209 39 H 6.435974 8.413637 4.879566 3.492871 7.220010 40 H 4.950906 6.986115 2.505174 5.651430 5.987491 41 H 4.163717 4.335478 4.943164 10.708595 4.467757 42 H 7.129589 6.142014 8.281596 14.906473 7.096988 43 H 6.733347 6.106710 7.428070 14.660762 7.000892 44 H 3.250877 3.984208 4.059859 10.900759 4.122419 45 H 2.487655 4.185904 2.716078 9.138262 3.728527 46 H 5.559361 6.814833 2.986324 9.628131 6.538360 47 H 6.593628 7.846257 3.479742 10.549772 7.670556 48 H 6.047749 6.848022 4.177147 11.314921 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821605 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954072 2.511768 1.501186 2.480221 17 C 7.171010 4.752168 4.800031 3.910668 4.681104 18 C 6.593313 4.336875 4.250169 3.666145 4.352798 19 C 10.202812 8.888179 8.893344 8.907449 9.258980 20 C 7.271329 5.300907 5.255678 4.925310 5.481077 21 C 8.272333 6.345578 6.502002 6.139203 6.773101 22 C 9.127269 7.416881 7.563709 7.334290 7.885256 23 C 9.096431 7.600771 7.594317 7.530712 7.930743 24 C 8.191786 6.751630 6.558824 6.582096 6.864903 25 C 7.234122 5.558582 5.305977 5.221480 5.556738 26 C 3.230167 2.504413 1.521249 2.531927 2.999773 27 C 3.569417 3.558453 2.528498 3.625199 3.677372 28 C 4.230515 4.694245 3.802969 4.775325 4.685272 29 C 4.586154 5.051946 4.343663 5.125008 5.128706 30 C 4.320987 4.372156 3.842951 4.418888 4.665598 31 C 3.655464 3.097692 2.557469 3.116085 3.629440 32 H 3.125897 4.441733 5.175453 6.581344 7.545501 33 H 1.081481 2.862226 3.513110 4.834738 5.836061 34 H 4.224103 2.612100 1.920590 2.522131 3.114201 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097502 5.711062 5.859849 4.948265 5.682675 37 H 8.542753 6.506222 6.797159 6.307362 7.053590 38 H 9.975648 8.282306 8.528565 8.268697 8.867386 39 H 8.417548 7.205662 6.898358 7.057236 7.205200 40 H 6.667136 5.065711 4.582038 4.589943 4.777619 41 H 3.818474 3.793143 2.718168 3.868248 3.826082 42 H 5.414344 6.097515 5.427263 6.178236 6.098914 43 H 5.003260 5.053278 4.690700 5.090461 5.379726 44 H 2.758368 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167884 46 H 5.954827 4.192831 2.758013 2.160460 1.092078 47 H 6.793759 4.714334 3.506118 2.173487 1.093150 48 H 5.798509 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613837 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501763 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530928 4.941837 3.759071 2.453570 2.421994 25 C 4.147833 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226894 5.739582 10.265880 6.742934 27 C 4.873269 7.233877 6.554316 10.517459 7.367863 28 C 6.129254 8.526842 7.908904 11.857001 8.750578 29 C 6.570031 8.971561 8.541871 12.893614 9.534155 30 C 5.856054 8.187004 7.939920 12.698230 9.067048 31 C 4.508418 6.820097 6.580717 11.450637 7.731526 32 H 6.688309 7.830213 6.908309 8.609389 6.949232 33 H 5.700576 7.607685 7.159496 11.135454 7.986569 34 H 2.483597 4.219904 3.197892 7.076831 3.786503 35 H 2.118834 4.259067 4.327728 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608842 2.937749 37 H 4.827949 2.745140 2.728080 4.583871 2.160438 38 H 6.864517 5.076599 4.648539 2.669479 3.407052 39 H 6.172370 5.881475 4.629477 2.673093 3.406299 40 H 3.761162 4.026023 2.677763 4.596302 2.148630 41 H 4.897257 7.141837 6.286034 9.762349 6.913258 42 H 7.636815 10.040789 9.621040 13.913832 10.607296 43 H 6.494981 8.736935 8.632566 13.583279 9.834335 44 H 3.382128 5.117589 4.973207 9.809846 6.076324 45 H 2.537404 3.880334 3.478099 8.047450 4.408019 46 H 2.758995 4.803011 4.190965 8.565568 5.084129 47 H 2.698369 4.505266 4.412773 9.441851 5.596083 48 H 3.433132 5.713488 5.405728 10.231494 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050690 9.006037 7.897749 6.689879 27 C 8.695213 9.599926 9.356597 8.136453 7.054974 28 C 10.079027 10.984786 10.719862 9.480504 8.422930 29 C 10.824662 11.830412 11.693706 10.510586 9.371500 30 C 10.292301 11.397815 11.423682 10.334740 9.106941 31 C 8.933776 10.062870 10.147783 9.108604 7.848828 32 H 7.726416 8.140422 7.832524 7.055619 6.582503 33 H 9.019329 9.958295 9.980356 9.054470 8.016797 34 H 5.113311 5.994106 5.829344 4.705893 3.525518 35 H 6.797090 8.064161 8.390534 7.529037 6.155323 36 H 2.933260 4.254304 5.276106 5.284500 4.287112 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048281 8.672598 7.399980 6.420439 42 H 11.903663 12.898413 12.733815 11.531288 10.414147 43 H 11.011570 12.169550 12.280103 11.238608 9.978215 44 H 7.040258 8.188972 8.494838 7.714719 6.486247 45 H 5.352221 6.446505 6.739412 6.015305 4.828193 46 H 6.441293 7.424566 7.300414 6.139712 4.911853 47 H 6.796919 7.949363 8.099217 7.128053 5.817950 48 H 7.831934 8.930467 8.926168 7.808712 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560078 6.390681 7.185719 7.225744 33 H 3.025399 3.438816 3.827256 3.878878 3.505785 34 H 3.193729 3.607716 4.993598 5.873770 5.631553 35 H 2.748973 4.031459 4.988179 5.038061 4.081650 36 H 7.280632 8.309338 9.596966 10.010464 9.180825 37 H 8.314902 9.137466 10.505995 11.136369 10.479790 38 H 10.029715 10.623281 12.008916 12.824321 12.346051 39 H 8.121709 8.175738 9.467928 10.592335 10.558350 40 H 5.868460 6.119173 7.467280 8.466218 8.293090 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877117 4.928625 4.004480 45 H 3.453038 4.474035 5.692959 6.109528 5.407956 46 H 3.322214 3.670072 4.771211 5.480184 5.254125 47 H 4.008767 4.737809 5.665793 5.992551 5.434386 48 H 2.662393 3.192080 3.949809 4.272453 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490678 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430692 4.822241 4.808064 0.000000 35 H 2.807474 7.106732 4.793403 3.518986 0.000000 36 H 7.816809 8.631807 8.543851 5.258356 5.204847 37 H 9.100185 8.215348 9.227722 5.649256 6.812182 38 H 10.996809 8.904228 10.812714 7.019758 8.936641 39 H 9.407908 7.081247 9.301186 4.984541 8.066285 40 H 7.091790 6.215297 7.405725 2.731332 5.606508 41 H 3.368342 5.172692 3.973046 3.164633 4.516602 42 H 3.389504 7.965436 4.643306 6.927123 6.047157 43 H 2.133472 8.032136 4.069594 6.551269 4.550154 44 H 2.775167 5.156290 2.734516 3.611921 2.594813 45 H 4.087953 4.572743 3.812818 2.518250 3.038809 46 H 4.258875 7.272832 6.122205 2.676361 3.059560 47 H 4.440081 8.507063 6.783140 3.933824 2.523646 48 H 3.086975 7.800569 5.644990 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812495 10.093441 7.335954 5.439485 42 H 11.075724 12.220311 13.896830 11.572391 9.489731 43 H 9.680613 11.114277 13.085606 11.515857 9.207509 44 H 6.009817 7.058667 8.999960 8.226000 6.039483 45 H 4.786940 5.462736 7.270678 6.585735 4.512093 46 H 5.816206 6.879728 8.452515 6.364818 4.026426 47 H 5.399158 6.987032 8.883112 7.543808 5.152025 48 H 6.713367 8.115235 9.923411 8.071528 5.684147 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925579 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505815 6.443053 6.090449 4.754890 4.373842 47 H 4.904114 6.914501 6.016786 4.936839 4.823155 48 H 3.546366 5.176250 4.590449 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085394167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711240322 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000088 0.000052 -0.000017 Rot= 1.000000 -0.000000 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000094 -0.000000876 -0.000000653 2 9 -0.000000019 -0.000000338 -0.000000218 3 9 0.000000760 0.000000841 0.000000431 4 8 0.000000206 0.000000314 0.000000044 5 7 -0.000000553 0.000000065 0.000000262 6 7 -0.000000619 0.000000439 0.000000476 7 7 -0.000000736 0.000000646 0.000000672 8 7 0.000000002 -0.000000215 -0.000000211 9 7 -0.000000147 0.000000257 0.000000380 10 6 -0.000000659 0.000000532 0.000000758 11 6 -0.000000612 0.000000404 0.000000520 12 6 -0.000000374 -0.000000082 0.000000029 13 6 0.000000147 -0.000000092 0.000000061 14 6 0.000000235 -0.000000191 -0.000000292 15 6 0.000000690 -0.000000255 -0.000000402 16 6 0.000000148 -0.000000463 -0.000000478 17 6 -0.000000107 -0.000000779 -0.000000505 18 6 -0.000000113 -0.000000437 -0.000000290 19 6 -0.000000347 0.000000286 0.000000055 20 6 -0.000000080 -0.000000305 -0.000000108 21 6 -0.000000283 -0.000000442 -0.000000259 22 6 -0.000000313 -0.000000306 -0.000000158 23 6 -0.000000192 0.000000027 0.000000108 24 6 0.000000034 0.000000187 0.000000157 25 6 0.000000071 0.000000010 0.000000046 26 6 0.000000229 0.000000140 0.000000113 27 6 0.000000453 0.000000452 0.000000205 28 6 0.000000540 0.000000553 0.000000238 29 6 0.000000488 0.000000376 0.000000156 30 6 0.000000311 0.000000064 -0.000000019 31 6 0.000000137 -0.000000047 -0.000000118 32 1 -0.000000794 0.000000774 0.000000881 33 1 -0.000000533 0.000000279 0.000000389 34 1 0.000000134 0.000000170 0.000000006 35 1 0.000000110 -0.000000485 -0.000000433 36 1 -0.000000260 -0.000000940 -0.000000654 37 1 -0.000000499 -0.000000662 -0.000000386 38 1 -0.000000543 -0.000000407 -0.000000162 39 1 0.000000207 0.000000427 0.000000269 40 1 0.000000273 0.000000154 0.000000034 41 1 0.000000500 0.000000554 0.000000319 42 1 0.000000582 0.000000475 0.000000197 43 1 0.000000212 -0.000000084 -0.000000114 44 1 -0.000000473 -0.000000244 -0.000000062 45 1 -0.000000482 -0.000000160 -0.000000031 46 1 0.000000774 -0.000000041 -0.000000283 47 1 0.000000800 -0.000000424 -0.000000598 48 1 0.000000792 -0.000000154 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000940 RMS 0.000000408 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 0.000000031 Search for a local minimum. Step number 107 out of a maximum of 288 All quantities 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 25 26 30 31 35 36 38 39 40 41 44 45 46 47 48 49 51 52 53 54 55 56 59 61 63 64 65 66 67 68 69 72 73 74 75 76 78 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 107 DE= -9.97D-09 DEPred=-9.98D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.17D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00011 0.00200 0.00222 0.00311 Eigenvalues --- 0.00458 0.00789 0.00937 0.01136 0.01435 Eigenvalues --- 0.01610 0.01852 0.01896 0.02011 0.02047 Eigenvalues --- 0.02087 0.02132 0.02138 0.02159 0.02180 Eigenvalues --- 0.02204 0.02211 0.02218 0.02236 0.02244 Eigenvalues --- 0.02284 0.02299 0.02400 0.02453 0.02469 Eigenvalues --- 0.02586 0.03459 0.03558 0.03656 0.04333 Eigenvalues --- 0.04793 0.04959 0.05091 0.05187 0.05450 Eigenvalues --- 0.05558 0.05674 0.05833 0.06539 0.06865 Eigenvalues --- 0.07372 0.07626 0.08391 0.09125 0.10923 Eigenvalues --- 0.12303 0.14252 0.14610 0.14794 0.15161 Eigenvalues --- 0.15376 0.15556 0.15622 0.15773 0.15889 Eigenvalues --- 0.15922 0.15968 0.15989 0.16273 0.17184 Eigenvalues --- 0.18074 0.19141 0.19637 0.19910 0.20648 Eigenvalues --- 0.21724 0.22048 0.22284 0.22387 0.22472 Eigenvalues --- 0.22937 0.23508 0.23772 0.24010 0.24530 Eigenvalues --- 0.24767 0.24995 0.25300 0.25906 0.26825 Eigenvalues --- 0.27106 0.27920 0.29247 0.29848 0.30005 Eigenvalues --- 0.31899 0.32986 0.33249 0.33828 0.34387 Eigenvalues --- 0.34402 0.34644 0.34759 0.34982 0.35138 Eigenvalues --- 0.35412 0.35452 0.35534 0.35548 0.35681 Eigenvalues --- 0.35982 0.36166 0.36672 0.37391 0.37456 Eigenvalues --- 0.38559 0.39643 0.40068 0.40550 0.41462 Eigenvalues --- 0.42845 0.43630 0.43899 0.45481 0.45644 Eigenvalues --- 0.45839 0.46734 0.46896 0.47351 0.47866 Eigenvalues --- 0.48102 0.48305 0.50597 0.51674 0.52272 Eigenvalues --- 0.53312 0.54999 0.57203 0.59828 0.61321 Eigenvalues --- 0.62709 0.69134 1.24274 Eigenvalue 1 is 6.16D-06 Eigenvector: D67 D65 D63 D7 D61 1 0.23931 0.22630 0.21539 0.20930 -0.19443 D58 D62 D59 D6 D60 1 -0.19323 -0.18847 -0.18727 0.18321 -0.18134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-9.81243109D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64440 0.35560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025718 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00001 0.00001 0.00001 3.28328 R2 3.24201 0.00000 0.00001 -0.00002 -0.00001 3.24200 R3 2.56032 0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 -0.00000 0.00001 -0.00001 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00001 0.00000 1.84000 R7 2.54706 0.00000 -0.00001 0.00000 -0.00001 2.54705 R8 2.54724 -0.00000 -0.00000 0.00000 0.00000 2.54725 R9 2.71968 -0.00000 0.00001 -0.00001 -0.00000 2.71968 R10 2.49545 0.00000 0.00001 -0.00002 -0.00001 2.49544 R11 2.56541 0.00000 -0.00001 0.00001 0.00001 2.56541 R12 2.48961 0.00000 -0.00000 0.00001 0.00000 2.48961 R13 2.46128 -0.00000 -0.00001 0.00002 0.00001 2.46130 R14 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60127 R15 2.19526 0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00001 0.00001 0.00001 2.04371 R18 2.93210 -0.00000 0.00002 -0.00004 -0.00002 2.93208 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00001 -0.00000 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 -0.00001 -0.00001 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 0.00001 0.00001 2.83684 R25 2.06721 0.00000 -0.00001 0.00001 0.00001 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00001 0.00000 2.06576 R28 2.06536 -0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00001 -0.00001 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00001 2.04167 R31 2.77411 -0.00000 -0.00000 0.00001 0.00001 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 0.00000 2.64776 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00001 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00001 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00001 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00001 -0.00000 2.63651 R45 2.61992 -0.00000 0.00001 -0.00001 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 0.00001 -0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00001 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61621 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00001 -0.00005 -0.00004 1.86334 A3 1.91554 -0.00000 0.00000 -0.00001 -0.00001 1.91553 A4 2.10022 0.00000 -0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 -0.00000 0.00000 0.00001 0.00002 2.26392 A6 1.78351 0.00000 -0.00000 0.00001 0.00001 1.78352 A7 1.78416 0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00001 -0.00001 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00001 -0.00000 2.01404 A10 2.12029 0.00000 -0.00000 0.00001 0.00001 2.12030 A11 2.14882 0.00000 0.00000 -0.00001 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00001 0.00001 0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00001 -0.00000 2.21156 A15 1.95209 -0.00000 0.00001 -0.00002 -0.00002 1.95208 A16 1.91235 0.00000 -0.00001 0.00004 0.00003 1.91239 A17 1.85490 0.00000 0.00000 -0.00002 -0.00002 1.85488 A18 1.92671 0.00000 0.00001 -0.00001 0.00000 1.92671 A19 1.91590 0.00000 -0.00001 -0.00000 -0.00001 1.91589 A20 1.89999 -0.00000 -0.00001 0.00001 0.00001 1.90000 A21 1.92009 0.00000 -0.00001 -0.00000 -0.00001 1.92008 A22 1.92681 0.00000 0.00001 0.00000 0.00001 1.92682 A23 1.86848 -0.00000 -0.00000 -0.00002 -0.00002 1.86846 A24 1.91610 -0.00000 0.00001 -0.00001 -0.00000 1.91610 A25 1.90543 -0.00000 -0.00001 0.00002 0.00001 1.90544 A26 1.92634 0.00000 0.00000 0.00001 0.00002 1.92636 A27 1.93710 -0.00000 0.00001 -0.00000 0.00001 1.93710 A28 1.92198 0.00000 0.00001 0.00001 0.00002 1.92200 A29 1.88710 0.00000 -0.00001 0.00002 0.00001 1.88711 A30 1.91513 -0.00000 -0.00000 -0.00003 -0.00003 1.91510 A31 1.90901 0.00000 0.00000 -0.00001 -0.00001 1.90900 A32 1.89275 -0.00000 -0.00001 0.00001 -0.00000 1.89274 A33 1.91514 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00001 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 -0.00001 0.00001 0.00001 1.89360 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 -0.00000 -0.00000 -0.00001 1.98236 A40 2.14003 -0.00000 0.00000 -0.00002 -0.00002 2.14001 A41 2.16074 0.00000 0.00000 0.00002 0.00002 2.16076 A42 1.92787 -0.00000 -0.00001 0.00001 0.00000 1.92787 A43 2.11160 0.00000 0.00000 -0.00001 -0.00001 2.11159 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24340 A45 1.98950 -0.00000 -0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 -0.00000 0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 -0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00001 2.09057 A50 2.07454 0.00000 -0.00000 -0.00001 -0.00001 2.07454 A51 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10878 A52 2.09636 -0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07784 0.00000 -0.00000 -0.00000 -0.00001 2.07784 A54 2.09212 -0.00000 0.00000 -0.00001 -0.00000 2.09212 A55 2.10267 0.00000 -0.00001 0.00001 0.00000 2.10268 A56 2.08835 0.00000 0.00000 -0.00001 -0.00000 2.08834 A57 2.09466 -0.00000 -0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00001 -0.00001 -0.00000 2.09832 A59 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00001 -0.00001 -0.00000 2.08875 A62 2.10127 0.00000 -0.00001 0.00001 0.00001 2.10128 A63 2.10752 -0.00000 -0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 -0.00000 -0.00001 -0.00001 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00001 -0.00001 2.09858 A67 2.13779 -0.00000 0.00000 0.00000 0.00001 2.13780 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04631 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 -0.00000 0.00001 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 -0.00000 2.13374 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00000 0.00000 2.08119 A79 2.12376 0.00000 -0.00000 0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 0.00003 0.00003 3.13967 A85 3.14457 0.00000 0.00000 0.00003 0.00003 3.14460 D1 -0.00055 0.00000 0.00002 -0.00002 -0.00001 -0.00056 D2 3.13027 0.00000 0.00005 -0.00007 -0.00002 3.13025 D3 0.00785 -0.00000 -0.00004 0.00005 0.00001 0.00786 D4 -3.10852 -0.00000 -0.00003 -0.00000 -0.00003 -3.10855 D5 1.17170 0.00000 -0.00005 -0.00005 -0.00009 1.17160 D6 -0.94569 -0.00000 -0.00006 -0.00003 -0.00009 -0.94578 D7 -3.04305 -0.00000 -0.00006 -0.00004 -0.00010 -3.04315 D8 0.00975 -0.00000 -0.00001 -0.00001 -0.00002 0.00973 D9 3.06965 -0.00000 0.00002 -0.00004 -0.00002 3.06963 D10 -0.01215 0.00000 0.00001 -0.00001 0.00000 -0.01215 D11 3.13150 0.00000 -0.00002 0.00003 0.00001 3.13151 D12 -3.06207 0.00000 -0.00002 0.00003 0.00001 -3.06206 D13 0.08158 -0.00000 -0.00004 0.00006 0.00002 0.08161 D14 -1.59786 -0.00000 -0.00003 -0.00000 -0.00003 -1.59789 D15 2.54297 0.00000 -0.00005 0.00000 -0.00005 2.54292 D16 0.49279 0.00000 -0.00004 -0.00003 -0.00006 0.49272 D17 1.44374 0.00000 -0.00000 -0.00004 -0.00004 1.44370 D18 -0.69862 0.00000 -0.00002 -0.00004 -0.00006 -0.69868 D19 -2.74880 0.00000 -0.00001 -0.00006 -0.00007 -2.74887 D20 -0.00461 0.00000 0.00001 0.00002 0.00003 -0.00458 D21 3.12964 0.00000 -0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 -0.00000 -0.00002 -0.00003 -0.00236 D23 -3.13646 0.00000 0.00001 -0.00001 -0.00000 -3.13646 D24 0.00853 -0.00000 -0.00000 0.00002 0.00001 0.00855 D25 -3.13522 0.00000 0.00002 -0.00002 0.00000 -3.13522 D26 -0.00698 -0.00000 0.00002 -0.00001 0.00000 -0.00698 D27 -3.13765 -0.00000 -0.00002 0.00004 0.00002 -3.13763 D28 0.01338 0.00000 -0.00005 0.00005 0.00000 0.01338 D29 -3.14087 0.00000 -0.00002 0.00004 0.00002 -3.14085 D30 0.88567 -0.00000 -0.00005 -0.00007 -0.00012 0.88555 D31 3.00945 0.00000 -0.00004 -0.00008 -0.00012 3.00933 D32 -1.15990 0.00000 -0.00004 -0.00006 -0.00009 -1.15999 D33 3.01983 -0.00000 -0.00004 -0.00004 -0.00009 3.01974 D34 -1.13957 0.00000 -0.00003 -0.00005 -0.00008 -1.13965 D35 0.97427 0.00000 -0.00003 -0.00003 -0.00006 0.97421 D36 -1.16879 -0.00000 -0.00005 -0.00003 -0.00008 -1.16888 D37 0.95499 0.00000 -0.00004 -0.00004 -0.00008 0.95491 D38 3.06883 0.00000 -0.00004 -0.00002 -0.00005 3.06877 D39 -1.01890 0.00000 -0.00004 0.00002 -0.00003 -1.01893 D40 1.10531 0.00000 -0.00004 -0.00001 -0.00004 1.10527 D41 -3.11269 0.00000 -0.00005 0.00002 -0.00003 -3.11272 D42 -3.13866 -0.00000 -0.00005 0.00003 -0.00002 -3.13868 D43 -1.01444 -0.00000 -0.00004 0.00000 -0.00003 -1.01447 D44 1.05073 -0.00000 -0.00005 0.00003 -0.00002 1.05072 D45 1.04332 0.00000 -0.00004 0.00000 -0.00004 1.04328 D46 -3.11565 -0.00000 -0.00003 -0.00002 -0.00005 -3.11570 D47 -1.05047 0.00000 -0.00004 0.00001 -0.00004 -1.05051 D48 -0.03800 0.00000 -0.00003 0.00005 0.00001 -0.03799 D49 3.13868 0.00000 -0.00002 0.00003 0.00001 3.13869 D50 2.03994 0.00000 -0.00005 0.00004 -0.00001 2.03993 D51 -1.06657 0.00000 -0.00003 0.00002 -0.00001 -1.06658 D52 -2.13566 0.00000 -0.00004 0.00005 0.00001 -2.13565 D53 1.04102 0.00000 -0.00003 0.00003 0.00001 1.04103 D54 0.99649 0.00000 0.00006 -0.00007 -0.00001 0.99648 D55 3.09549 0.00000 0.00006 -0.00007 -0.00001 3.09548 D56 -1.08990 -0.00000 0.00007 -0.00008 -0.00002 -1.08991 D57 -1.13173 -0.00000 0.00004 -0.00007 -0.00002 -1.13175 D58 0.96728 -0.00000 0.00004 -0.00007 -0.00003 0.96725 D59 3.06507 -0.00000 0.00005 -0.00008 -0.00003 3.06504 D60 3.07719 0.00000 0.00006 -0.00005 0.00000 3.07719 D61 -1.10699 0.00000 0.00006 -0.00006 0.00000 -1.10699 D62 0.99080 0.00000 0.00006 -0.00007 -0.00000 0.99080 D63 2.36183 0.00000 0.00003 0.00019 0.00022 2.36205 D64 -0.79165 0.00000 0.00007 0.00014 0.00021 -0.79144 D65 -1.78414 0.00000 0.00005 0.00018 0.00023 -1.78391 D66 1.34557 0.00000 0.00008 0.00013 0.00021 1.34578 D67 0.30013 0.00000 0.00004 0.00016 0.00020 0.30032 D68 -2.85335 0.00000 0.00008 0.00010 0.00018 -2.85317 D69 -0.01351 0.00000 0.00006 -0.00007 -0.00001 -0.01352 D70 -3.14139 -0.00000 0.00003 -0.00005 -0.00002 -3.14141 D71 3.10044 0.00000 0.00004 -0.00001 0.00003 3.10047 D72 -0.02744 0.00000 0.00001 0.00000 0.00002 -0.02742 D73 2.87460 -0.00000 0.00009 -0.00001 0.00009 2.87468 D74 -0.26741 -0.00000 0.00007 0.00002 0.00009 -0.26732 D75 -0.28138 0.00000 0.00013 -0.00003 0.00010 -0.28128 D76 2.85979 0.00000 0.00011 -0.00000 0.00010 2.85989 D77 3.12869 -0.00000 -0.00002 0.00002 -0.00000 3.12869 D78 -0.03515 -0.00000 -0.00001 0.00001 -0.00000 -0.03515 D79 -0.01249 -0.00000 0.00000 -0.00001 -0.00000 -0.01249 D80 3.10686 -0.00000 0.00001 -0.00002 -0.00000 3.10685 D81 -3.13190 0.00000 0.00003 -0.00004 -0.00001 -3.13190 D82 0.00364 0.00000 0.00001 0.00000 0.00001 0.00365 D83 0.00929 -0.00000 0.00001 -0.00001 -0.00000 0.00929 D84 -3.13836 0.00000 -0.00002 0.00003 0.00001 -3.13835 D85 0.00648 0.00000 -0.00001 0.00002 0.00001 0.00648 D86 3.13770 0.00000 -0.00001 0.00001 0.00001 3.13770 D87 -3.11310 0.00000 -0.00002 0.00003 0.00001 -3.11310 D88 0.01812 0.00000 -0.00001 0.00002 0.00001 0.01812 D89 3.14127 -0.00000 0.00002 -0.00004 -0.00002 3.14125 D90 0.00287 -0.00000 0.00001 -0.00001 -0.00000 0.00287 D91 0.00996 -0.00000 0.00001 -0.00004 -0.00002 0.00994 D92 -3.12843 -0.00000 0.00000 -0.00001 -0.00000 -3.12844 D93 3.13877 -0.00000 -0.00001 0.00002 0.00001 3.13878 D94 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00001 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00001 -0.00003 -0.00002 3.13744 D97 -0.00013 0.00000 -0.00001 0.00002 0.00001 -0.00013 D98 -3.13561 -0.00000 0.00002 -0.00002 -0.00001 -3.13562 D99 3.13955 0.00000 -0.00002 0.00004 0.00002 3.13957 D100 0.00408 -0.00000 0.00001 -0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00001 -0.00002 -0.00001 -3.10975 D102 0.01954 0.00000 0.00001 -0.00001 -0.00000 0.01954 D103 -0.00144 -0.00000 -0.00000 -0.00001 -0.00001 -0.00145 D104 3.12784 0.00000 -0.00001 0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 -0.00002 0.00004 0.00002 -0.02518 D106 3.10742 0.00000 -0.00001 0.00002 0.00000 3.10742 D107 -3.13269 0.00000 -0.00001 0.00002 0.00002 -3.13267 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00001 0.00001 0.00207 D111 0.01284 -0.00000 0.00001 -0.00001 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00001 -0.00001 0.00000 -3.12708 D113 -3.14100 -0.00000 -0.00000 0.00001 0.00001 -3.14099 D114 -0.00159 -0.00000 0.00001 -0.00001 -0.00000 -0.00160 D115 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 0.00001 -0.00002 -0.00001 3.13832 D117 -0.00046 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D118 3.14120 -0.00000 0.00001 -0.00002 -0.00001 3.14120 D119 -3.13982 -0.00000 -0.00001 0.00001 0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00001 -0.00001 -0.00001 3.13379 D122 0.00103 0.00000 -0.00000 0.00001 0.00001 0.00104 D123 -0.00786 -0.00000 -0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14063 0.00000 -0.00001 0.00001 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001416 0.000006 NO RMS Displacement 0.000257 0.000004 NO Predicted change in Energy=-2.921552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989699 7.932358 6.655094 2 9 0 -2.048460 10.786459 2.831794 3 9 0 2.369488 9.510000 -0.033353 4 8 0 1.063181 8.401835 4.432378 5 7 0 1.116261 11.122654 5.115116 6 7 0 2.082060 10.826492 6.007414 7 7 0 2.796920 12.408852 4.554983 8 7 0 -0.504029 7.371693 6.474162 9 7 0 3.790529 4.335864 11.992604 10 6 0 3.064054 11.624965 5.630680 11 6 0 1.562892 12.058905 4.254353 12 6 0 -0.124532 10.393478 5.118194 13 6 0 -0.076324 9.167885 4.167913 14 6 0 -1.366635 8.305791 4.350750 15 6 0 -1.345740 7.084343 3.426999 16 6 0 -1.491367 7.859222 5.778543 17 6 0 -2.204533 7.261751 8.025154 18 6 0 -0.879906 7.033764 7.754538 19 6 0 3.001994 4.798388 11.275815 20 6 0 0.115780 6.469357 8.673816 21 6 0 -0.119674 6.404793 10.053513 22 6 0 0.820808 5.856352 10.908776 23 6 0 2.028414 5.365009 10.395386 24 6 0 2.278308 5.434919 9.019467 25 6 0 1.329153 5.982195 8.171458 26 6 0 0.036537 9.654034 2.730865 27 6 0 1.163674 9.344249 1.971432 28 6 0 1.277878 9.821939 0.674944 29 6 0 0.301263 10.612582 0.088991 30 6 0 -0.827829 10.929911 0.836437 31 6 0 -0.939438 10.449725 2.130130 32 1 0 4.008056 11.646586 6.157616 33 1 0 0.960632 12.445330 3.443446 34 1 0 0.944255 8.018665 5.319563 35 1 0 -2.230764 8.930633 4.106763 36 1 0 -2.751906 7.052181 8.932755 37 1 0 -1.039115 6.805724 10.468411 38 1 0 0.634149 5.812504 11.976522 39 1 0 3.215361 5.057623 8.623899 40 1 0 1.517233 6.032771 7.104758 41 1 0 1.949357 8.739737 2.406769 42 1 0 0.429757 10.968775 -0.926767 43 1 0 -1.624425 11.544509 0.431914 44 1 0 -0.941789 11.060973 4.837133 45 1 0 -0.279955 10.058362 6.145499 46 1 0 -0.449994 6.490562 3.621165 47 1 0 -2.227795 6.460055 3.591995 48 1 0 -1.333443 7.398254 2.380180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863070 0.000000 3 F 8.714652 5.418180 0.000000 4 O 4.646150 4.234455 4.783013 0.000000 5 N 5.422955 3.916892 5.538769 2.805674 0.000000 6 N 5.875223 5.210313 6.189235 3.065586 1.347841 7 N 7.611467 5.392518 5.444159 4.367731 2.189217 8 N 2.554533 5.226159 7.428136 2.772404 4.306049 9 N 9.348544 12.634255 13.168701 9.007084 10.025570 10 C 7.164684 5.888518 6.085784 3.978440 2.076539 11 C 6.596820 4.084685 5.052913 3.695343 1.347946 12 C 4.077789 3.013894 5.791295 2.418191 1.439192 13 C 4.024967 2.879986 4.873363 1.398300 2.478019 14 C 2.843201 2.987612 5.884649 2.433083 3.831938 15 C 3.720528 3.814938 5.626790 2.923948 5.021867 16 C 1.737438 4.190751 7.170035 2.938078 4.229639 17 C 1.715594 6.278448 9.534979 4.988566 5.865370 18 C 2.543123 6.299337 8.794405 4.084600 5.260253 19 C 8.189824 11.518054 12.267707 7.973485 9.028098 20 C 3.982413 7.579612 9.494182 4.756242 5.942935 21 C 4.703164 8.664435 10.843574 6.081487 6.940714 22 C 6.076477 9.888189 11.639490 6.962899 7.835031 23 C 6.764801 10.159771 11.227461 6.761025 7.865351 24 C 6.291213 9.254577 9.928149 5.596473 6.996044 25 C 4.975438 7.937332 8.991476 4.461628 5.984218 26 C 5.246127 2.374823 3.619987 2.348861 3.001217 27 C 6.417214 3.624638 2.345340 2.637138 3.612163 28 C 7.585838 4.080053 1.338133 4.022574 4.629591 29 C 7.818423 3.615854 2.346957 4.932842 5.117258 30 C 6.893169 2.343495 3.604929 4.785173 4.703587 31 C 5.569202 1.354863 4.063586 3.674872 3.686309 32 H 7.937982 6.962923 6.751148 4.709262 3.118299 33 H 6.803435 3.490073 4.763315 4.163935 2.137328 34 H 4.155368 4.775565 5.736644 0.973684 3.115467 35 H 2.840164 2.258953 6.215990 3.351973 4.126053 36 H 2.453364 7.187586 10.614171 6.052260 6.790128 37 H 4.428936 8.670810 11.367442 6.587937 7.206892 38 H 6.778175 10.750008 12.685424 7.987667 8.689592 39 H 7.116394 9.699271 9.771754 5.777931 7.314532 40 H 4.911524 7.319149 7.985618 3.600034 5.479632 41 H 6.564633 4.511348 2.593070 2.236644 3.702362 42 H 8.854215 4.505728 2.586266 5.975855 6.082707 43 H 7.323904 2.552228 4.506333 5.753549 5.442582 44 H 4.157782 2.306829 6.090295 3.354809 2.077655 45 H 3.481708 3.826013 6.745255 2.735486 2.035640 46 H 4.211129 4.651121 5.515612 2.569188 5.112858 47 H 3.482923 4.396344 6.601539 3.912451 5.936534 48 H 4.615554 3.492154 4.898603 3.310966 5.229922 6 7 8 9 10 6 N 0.000000 7 N 2.263724 0.000000 8 N 4.340662 6.320798 0.000000 9 N 8.992753 11.021733 7.623168 0.000000 10 C 1.320530 1.357558 5.615425 9.702207 0.000000 11 C 2.204904 1.317447 5.582980 11.157430 2.082322 12 C 2.418111 3.593581 3.333744 9.963930 3.456339 13 C 3.285326 4.348474 2.954323 9.976310 4.247223 14 C 4.581699 5.849104 2.474977 10.037659 5.682089 15 C 5.693157 6.839911 3.174311 10.358812 6.702219 16 C 4.650425 6.370686 1.302462 8.884089 5.912236 17 C 5.929041 7.971780 2.304209 7.761588 7.247699 18 C 5.119616 7.255879 1.376533 6.859507 6.414415 19 C 8.058559 10.155334 6.478424 1.161680 8.858530 20 C 5.473626 7.709144 2.457000 5.391654 6.673326 21 C 6.385136 8.648068 3.727516 4.830137 7.546374 22 C 7.093405 9.338681 4.870036 3.507964 8.134331 23 C 7.006066 9.182409 5.080950 2.591388 7.934861 24 C 6.178999 8.296766 4.239230 3.512019 7.100559 25 C 5.358840 7.518987 2.858684 4.834246 6.426996 26 C 4.036657 4.305363 4.417416 11.320565 4.632424 27 C 4.396548 4.328282 5.191030 11.506875 4.712028 28 C 5.485533 4.904519 6.542922 12.825750 5.567822 29 C 6.184232 5.422174 7.205711 13.902092 6.274412 30 C 5.934404 5.399413 6.674557 13.757571 6.214066 31 C 4.929984 4.866052 5.341767 12.530773 5.446374 32 H 2.098708 2.148565 6.223650 9.356338 1.081328 33 H 3.232981 2.146811 6.088700 12.118575 3.143465 34 H 3.106707 4.826044 1.961937 8.135955 4.194727 35 H 5.080079 6.129969 3.319109 10.934091 6.133257 36 H 6.794871 8.868387 3.346598 7.716509 8.101817 37 H 6.768220 9.004379 4.069480 5.634611 7.966474 38 H 7.928857 10.162117 5.831165 3.484747 8.941971 39 H 6.435077 8.412594 4.879565 3.492839 7.218880 40 H 4.950046 6.985225 2.505168 5.651407 5.986501 41 H 4.163748 4.335388 4.943109 10.708512 4.467738 42 H 7.129742 6.142220 8.281589 14.906390 7.097198 43 H 6.733482 6.106969 7.428084 14.660690 7.001105 44 H 3.250877 3.984261 4.059838 10.900582 4.122448 45 H 2.487611 4.185894 2.715956 9.138078 3.728496 46 H 5.559296 6.814736 2.986454 9.628383 6.538254 47 H 6.593547 7.846228 3.479847 10.550007 7.670475 48 H 6.047752 6.848048 4.177238 11.315123 6.911498 11 12 13 14 15 11 C 0.000000 12 C 2.523344 0.000000 13 C 3.324529 1.551592 0.000000 14 C 4.762067 2.547592 1.562542 0.000000 15 C 5.821591 3.911760 2.549807 1.531564 0.000000 16 C 5.411930 2.954108 2.511787 1.501192 2.480203 17 C 7.171131 4.752319 4.800097 3.910670 4.681028 18 C 6.593224 4.336886 4.250188 3.666161 4.352833 19 C 10.202306 8.887998 8.893302 8.907488 9.259174 20 C 7.271095 5.300841 5.255675 4.925337 5.481180 21 C 8.272259 6.345629 6.502065 6.139236 6.773161 22 C 9.127085 7.416874 7.563751 7.334328 7.885358 23 C 9.096001 7.600621 7.594288 7.530750 7.930917 24 C 8.191173 6.751361 6.558727 6.582130 6.865131 25 C 7.233585 5.558331 5.305880 5.221512 5.556949 26 C 3.230198 2.504408 1.521245 2.531931 2.999767 27 C 3.569378 3.558436 2.528483 3.625191 3.677364 28 C 4.230534 4.694239 3.802957 4.775322 4.685255 29 C 4.586261 5.051949 4.343653 5.125013 5.128683 30 C 4.321148 4.372165 3.842945 4.418904 4.665580 31 C 3.655604 3.097703 2.557468 3.116104 3.629428 32 H 3.125899 4.441729 5.175426 6.581260 7.545427 33 H 1.081486 2.862247 3.513087 4.834786 5.836078 34 H 4.223851 2.612009 1.920569 2.522153 3.114295 35 H 4.919318 2.756650 2.168326 1.093926 2.157343 36 H 8.097667 5.711238 5.859920 4.948261 5.682577 37 H 8.542884 6.506402 6.797283 6.307397 7.053590 38 H 9.975569 8.282366 8.528642 8.268738 8.867462 39 H 8.416741 7.205290 6.898207 7.057272 7.205485 40 H 6.666422 5.065333 4.581858 4.589976 4.777901 41 H 3.818349 3.793112 2.718146 3.868226 3.826077 42 H 5.414461 6.097521 5.427254 6.178243 6.098892 43 H 5.003461 5.053292 4.690697 5.090483 5.379710 44 H 2.758428 1.091995 2.186474 2.829856 4.238542 45 H 3.312807 1.091703 2.178363 2.733771 4.167845 46 H 5.954752 4.192824 2.758010 2.160459 1.092080 47 H 6.793757 4.714320 3.506116 2.173487 1.093151 48 H 5.798529 4.234330 2.812104 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227066 1.371075 0.000000 19 C 7.731688 6.613841 5.697846 0.000000 20 C 3.591274 2.536238 1.467998 4.229985 0.000000 21 C 4.719351 3.032369 2.501768 3.717441 1.401132 22 C 5.973016 4.409434 3.771994 2.451852 2.422372 23 C 6.318639 5.208980 4.268155 1.429711 2.800278 24 C 5.530938 4.941846 3.759078 2.453570 2.421996 25 C 4.147844 3.761065 2.481846 3.719789 1.400701 26 C 3.852815 6.226950 5.739597 10.265837 6.742930 27 C 4.873258 7.233890 6.554303 10.517406 7.367838 28 C 6.129250 8.526860 7.908895 11.856944 8.750556 29 C 6.570047 8.971609 8.541880 12.893558 9.534146 30 C 5.856093 8.187085 7.939950 12.698179 9.067053 31 C 4.508464 6.820187 6.580753 11.450592 7.731535 32 H 6.688159 7.830118 6.908000 8.608481 6.948724 33 H 5.700646 7.607878 7.159480 11.135030 7.986413 34 H 2.483614 4.219953 3.197921 7.076822 3.786520 35 H 2.118839 4.259066 4.327724 9.790430 5.694042 36 H 3.491321 1.080406 2.211993 6.608849 2.937747 37 H 4.827965 2.745117 2.728086 4.583870 2.160439 38 H 6.864533 5.076588 4.648547 2.669478 3.407056 39 H 6.172382 5.881491 4.629485 2.673086 3.406301 40 H 3.761176 4.026049 2.677776 4.596296 2.148633 41 H 4.897218 7.141813 6.285993 9.762287 6.913212 42 H 7.636833 10.040837 9.621050 13.913774 10.607287 43 H 6.495035 8.737037 8.632610 13.583228 9.834349 44 H 3.382232 5.117820 4.973278 9.809690 6.076308 45 H 2.537398 3.880481 3.478095 8.047277 4.407941 46 H 2.758980 4.802943 4.191023 8.565825 5.084273 47 H 2.698331 4.505125 4.412790 9.442083 5.596189 48 H 3.433119 5.713419 5.405763 10.231698 6.524795 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410873 1.401178 0.000000 24 C 2.785717 2.423097 1.400174 0.000000 25 C 2.412430 2.786962 2.411584 1.385469 0.000000 26 C 8.012686 9.050729 9.006009 7.897657 6.689792 27 C 8.695253 9.599953 9.356556 8.136342 7.054865 28 C 10.079067 10.984813 10.719819 9.480394 8.422826 29 C 10.824711 11.830443 11.693667 10.510485 9.371410 30 C 10.292360 11.397851 11.423650 10.334650 9.106866 31 C 8.933840 10.062910 10.147756 9.108520 7.848757 32 H 7.726096 8.139956 7.831723 7.054575 6.581596 33 H 9.019320 9.958179 9.980008 9.053957 8.016360 34 H 5.113395 5.994175 5.829345 4.705818 3.525431 35 H 6.797088 8.064160 8.390533 7.529037 6.155326 36 H 2.933233 4.254286 5.276106 5.284515 4.287130 37 H 1.085476 2.134137 3.389798 3.870897 3.400424 38 H 2.148725 1.084826 2.155045 3.404410 3.871735 39 H 3.870545 3.404778 2.154413 1.084848 2.148794 40 H 3.393085 3.871264 3.396387 2.145407 1.084335 41 H 8.258665 9.048295 8.672545 7.399851 6.420306 42 H 11.903712 12.898444 12.733776 11.531187 10.414058 43 H 11.011635 12.169590 12.280074 11.238526 9.978151 44 H 7.040348 8.188997 8.494721 7.714494 6.486053 45 H 5.352273 6.446501 6.739263 6.015033 4.827927 46 H 6.441395 7.424718 7.300647 6.140006 4.912125 47 H 6.796944 7.949447 8.099418 7.128346 5.818222 48 H 7.832001 8.930576 8.926348 7.808940 6.529436 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407474 1.386402 0.000000 29 C 2.822834 2.428169 1.386447 0.000000 30 C 2.442099 2.787225 2.384887 1.390763 0.000000 31 C 1.395183 2.381248 2.725468 2.394182 1.384441 32 H 5.611226 5.560163 6.390845 7.185937 7.225950 33 H 3.025402 3.438715 3.827196 3.878930 3.505936 34 H 3.193704 3.607673 4.993555 5.873732 5.631524 35 H 2.749010 4.031491 4.988224 5.038115 4.081712 36 H 7.280693 8.309354 9.596987 10.010517 9.180917 37 H 8.315018 9.137562 10.506094 11.136478 10.479909 38 H 10.029789 10.623345 12.008981 12.824389 12.346122 39 H 8.121562 8.175568 9.467758 10.592176 10.558207 40 H 5.868300 6.118981 7.467101 8.466064 8.292958 41 H 2.144728 1.082706 2.149713 3.405269 3.869828 42 H 3.906589 3.402540 2.144766 1.084043 2.166084 43 H 3.408498 3.871014 3.383737 2.166646 1.084405 44 H 2.715320 3.948716 4.877084 4.928599 4.004464 45 H 3.453024 4.474021 5.692953 6.109522 5.407948 46 H 3.322183 3.670023 4.771146 5.480117 5.254073 47 H 4.008771 4.737811 5.665792 5.992550 5.434392 48 H 2.662399 3.192110 3.949820 4.272437 3.887338 31 32 33 34 35 31 C 0.000000 32 H 6.490826 0.000000 33 H 3.052459 4.158305 0.000000 34 H 4.430670 4.821931 4.807853 0.000000 35 H 2.807533 7.106706 4.793547 3.518993 0.000000 36 H 7.816908 8.631746 8.544092 5.258407 5.204841 37 H 9.100308 8.215280 9.227907 5.649391 6.812183 38 H 10.996883 8.903899 10.812694 7.019858 8.936642 39 H 9.407772 7.079926 9.300490 4.984409 8.066288 40 H 7.091660 6.214193 7.405128 2.731117 5.606520 41 H 3.368342 5.172704 3.972870 3.164577 4.516617 42 H 3.389503 7.965685 4.643362 6.927085 6.047216 43 H 2.133470 8.032367 4.069806 6.551244 4.550220 44 H 2.775157 5.156315 2.734596 3.611860 2.594850 45 H 4.087942 4.572706 3.812842 2.518179 3.038729 46 H 4.258839 7.272715 6.122149 2.676488 3.059557 47 H 4.440088 8.506959 6.783189 3.933911 2.523638 48 H 3.086947 7.800574 5.645024 3.769985 2.476784 36 37 38 39 40 36 H 0.000000 37 H 2.313576 0.000000 38 H 4.718759 2.461848 0.000000 39 H 6.299359 4.955668 4.297974 0.000000 40 H 4.754610 4.294943 4.956051 2.478375 0.000000 41 H 8.218163 8.812573 10.093495 7.335764 5.439255 42 H 11.075778 12.220420 13.896898 11.572232 9.489581 43 H 9.680729 11.114402 13.085679 11.515721 9.207394 44 H 6.010079 7.058888 9.000049 8.225673 6.039183 45 H 4.787114 5.462924 7.270744 6.585370 4.511701 46 H 5.816116 6.879766 8.452640 6.365178 4.026783 47 H 5.398984 6.986955 8.883149 7.544191 5.152408 48 H 6.713273 8.115245 9.923497 8.071815 5.684411 41 42 43 44 45 41 H 0.000000 42 H 4.288387 0.000000 43 H 4.953657 2.529258 0.000000 44 H 4.433230 5.925554 4.483944 0.000000 45 H 4.548264 7.165856 6.054856 1.776253 0.000000 46 H 3.505771 6.442983 6.090401 4.754902 4.373828 47 H 4.904111 6.914503 6.016796 4.936864 4.823098 48 H 3.546415 5.176234 4.590408 4.427812 4.729021 46 47 48 46 H 0.000000 47 H 1.778302 0.000000 48 H 1.773254 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340521 0.0735389 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5136843342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4762689643 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000139 -0.000098 0.000095 Rot= 1.000000 0.000003 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000000794 -0.000002439 2 9 -0.000000145 -0.000001760 0.000000392 3 9 -0.000000569 0.000001302 0.000000998 4 8 -0.000003825 -0.000004577 0.000007412 5 7 -0.000000012 0.000007578 -0.000002178 6 7 0.000000750 -0.000006322 0.000003389 7 7 -0.000002386 -0.000003872 0.000000073 8 7 -0.000004793 0.000002881 -0.000007394 9 7 0.000000439 0.000000985 0.000002225 10 6 -0.000001572 0.000007101 -0.000000874 11 6 -0.000002217 0.000001964 -0.000000349 12 6 -0.000000409 0.000001568 0.000002354 13 6 0.000002577 -0.000000864 -0.000002096 14 6 -0.000001380 -0.000005311 0.000000789 15 6 0.000000852 -0.000000201 -0.000001698 16 6 0.000003799 0.000001455 0.000004113 17 6 -0.000002488 0.000000785 -0.000000279 18 6 0.000004532 -0.000002231 0.000002283 19 6 -0.000001684 -0.000001634 -0.000003439 20 6 -0.000000643 -0.000000326 0.000000157 21 6 -0.000000790 -0.000000329 -0.000000770 22 6 -0.000000376 -0.000000066 -0.000001049 23 6 0.000001392 0.000000933 0.000001703 24 6 0.000000572 0.000000350 0.000001807 25 6 0.000000048 0.000000550 -0.000001732 26 6 -0.000001389 0.000000493 -0.000000393 27 6 0.000002333 -0.000000829 -0.000002375 28 6 0.000000213 0.000001467 0.000000043 29 6 0.000002891 -0.000000107 -0.000000753 30 6 -0.000000183 0.000000529 -0.000001842 31 6 -0.000000456 0.000001198 0.000001193 32 1 -0.000001360 0.000000326 0.000001174 33 1 0.000001073 -0.000001023 0.000002529 34 1 0.000003193 -0.000001155 -0.000001862 35 1 0.000001956 0.000000000 -0.000000002 36 1 -0.000001113 -0.000001920 0.000000908 37 1 -0.000000942 -0.000000961 -0.000000328 38 1 -0.000001061 0.000000128 0.000000237 39 1 0.000000165 0.000000080 -0.000000508 40 1 -0.000000327 -0.000000073 -0.000000034 41 1 -0.000000536 0.000001604 -0.000000953 42 1 0.000000268 0.000000122 0.000000841 43 1 0.000000242 0.000000002 -0.000000210 44 1 0.000001382 0.000001072 0.000000319 45 1 -0.000001741 0.000000692 0.000000960 46 1 0.000000389 0.000000272 -0.000000906 47 1 0.000001417 -0.000000310 -0.000000763 48 1 0.000001322 -0.000000771 -0.000000671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007578 RMS 0.000002113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007504 RMS 0.000001482 Search for a local minimum. Step number 108 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 1.65D-09 DEPred=-2.92D-11 R=-5.65D+01 Trust test=-5.65D+01 RLast= 6.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00072 0.00181 0.00226 0.00315 Eigenvalues --- 0.00420 0.00733 0.00899 0.01141 0.01532 Eigenvalues --- 0.01617 0.01870 0.01983 0.02022 0.02071 Eigenvalues --- 0.02080 0.02134 0.02143 0.02163 0.02187 Eigenvalues --- 0.02194 0.02208 0.02226 0.02233 0.02251 Eigenvalues --- 0.02276 0.02281 0.02353 0.02421 0.02484 Eigenvalues --- 0.02578 0.03371 0.03573 0.03903 0.04325 Eigenvalues --- 0.04884 0.05015 0.05217 0.05238 0.05514 Eigenvalues --- 0.05557 0.05594 0.05780 0.06806 0.06986 Eigenvalues --- 0.07436 0.07822 0.08362 0.09091 0.11013 Eigenvalues --- 0.12254 0.14332 0.14438 0.14593 0.14964 Eigenvalues --- 0.15493 0.15538 0.15631 0.15789 0.15875 Eigenvalues --- 0.15916 0.15966 0.15995 0.16408 0.17592 Eigenvalues --- 0.18138 0.18950 0.19347 0.20068 0.21267 Eigenvalues --- 0.21486 0.22046 0.22187 0.22261 0.22615 Eigenvalues --- 0.23289 0.23438 0.23714 0.23946 0.24611 Eigenvalues --- 0.24750 0.24991 0.25289 0.25987 0.26530 Eigenvalues --- 0.27164 0.28675 0.29303 0.29972 0.31210 Eigenvalues --- 0.32570 0.32856 0.33754 0.33881 0.34420 Eigenvalues --- 0.34555 0.34641 0.34842 0.35002 0.35160 Eigenvalues --- 0.35329 0.35446 0.35557 0.35622 0.35855 Eigenvalues --- 0.36121 0.36327 0.36709 0.37058 0.37541 Eigenvalues --- 0.38193 0.39483 0.39806 0.40800 0.41211 Eigenvalues --- 0.42321 0.43301 0.43728 0.44988 0.45657 Eigenvalues --- 0.45880 0.46813 0.46980 0.47355 0.47881 Eigenvalues --- 0.48106 0.48808 0.50043 0.51225 0.51430 Eigenvalues --- 0.52371 0.53507 0.54882 0.57467 0.60545 Eigenvalues --- 0.61766 0.66114 1.24222 Eigenvalue 1 is 1.41D-05 Eigenvector: D6 D7 D5 D53 D49 1 0.26577 0.25135 0.22146 -0.21218 -0.21183 D51 D67 D76 D61 D62 1 -0.19859 0.16371 -0.15283 -0.15254 -0.15240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.84648395D-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=T Rises=F RFO-DIIS coefs: 0.05979 0.94974 -0.00953 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024575 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00001 0.00000 -0.00001 3.28328 R2 3.24200 0.00000 0.00000 0.00000 0.00001 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.84000 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00001 0.00000 0.00001 2.54706 R8 2.54725 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49544 0.00000 0.00001 0.00000 0.00001 2.49545 R11 2.56541 -0.00000 -0.00001 0.00000 -0.00001 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46130 -0.00001 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04371 -0.00000 -0.00001 -0.00000 -0.00001 2.04370 R18 2.93208 0.00001 0.00002 0.00000 0.00002 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R21 2.95278 -0.00000 0.00001 0.00000 0.00001 2.95279 R22 2.87474 0.00000 0.00001 0.00000 0.00001 2.87474 R23 2.89424 0.00000 -0.00000 0.00000 -0.00000 2.89424 R24 2.83684 -0.00000 -0.00001 -0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00001 -0.00000 -0.00001 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00001 0.00000 0.00001 2.59096 R30 2.04167 0.00000 0.00001 0.00000 0.00001 2.04168 R31 2.77411 -0.00000 -0.00001 -0.00000 -0.00001 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63651 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61621 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86334 0.00001 0.00003 0.00000 0.00003 1.86337 A3 1.91553 0.00000 0.00001 0.00000 0.00001 1.91554 A4 2.10021 0.00000 0.00001 0.00000 0.00001 2.10022 A5 2.26392 -0.00000 -0.00001 -0.00000 -0.00001 2.26390 A6 1.78352 -0.00000 -0.00001 -0.00000 -0.00001 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01404 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12030 -0.00000 -0.00001 -0.00000 -0.00001 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A13 2.14417 0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21156 A15 1.95208 0.00000 0.00002 0.00000 0.00002 1.95209 A16 1.91239 -0.00000 -0.00003 -0.00000 -0.00003 1.91235 A17 1.85488 0.00000 0.00001 0.00000 0.00002 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00001 0.00000 0.00001 1.91590 A20 1.90000 -0.00000 -0.00001 -0.00000 -0.00001 1.89999 A21 1.92008 0.00000 0.00001 0.00000 0.00001 1.92009 A22 1.92682 -0.00000 -0.00001 0.00000 -0.00001 1.92681 A23 1.86846 0.00000 0.00002 0.00000 0.00002 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90544 -0.00000 -0.00001 -0.00000 -0.00001 1.90543 A26 1.92636 -0.00000 -0.00001 -0.00000 -0.00002 1.92634 A27 1.93710 -0.00000 -0.00001 0.00000 -0.00001 1.93710 A28 1.92200 -0.00000 -0.00002 -0.00000 -0.00002 1.92198 A29 1.88711 -0.00000 -0.00001 -0.00000 -0.00001 1.88710 A30 1.91510 0.00000 0.00003 -0.00000 0.00003 1.91513 A31 1.90900 0.00000 0.00001 0.00000 0.00001 1.90901 A32 1.89274 -0.00000 0.00000 -0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89360 -0.00000 -0.00001 -0.00000 -0.00001 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00001 0.00000 0.00001 1.98236 A40 2.14001 0.00000 0.00002 0.00000 0.00002 2.14003 A41 2.16076 -0.00000 -0.00002 -0.00000 -0.00002 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11159 0.00000 0.00001 0.00000 0.00001 2.11160 A44 2.24340 0.00000 -0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 0.00000 2.20883 A48 2.11808 -0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00001 0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 -0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00001 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001378 0.000006 NO RMS Displacement 0.000246 0.000004 NO Predicted change in Energy=-1.695932D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989593 7.932643 6.655185 2 9 0 -2.048455 10.786327 2.831786 3 9 0 2.369580 9.510061 -0.033308 4 8 0 1.063258 8.401864 4.432470 5 7 0 1.116163 11.122826 5.115054 6 7 0 2.082059 10.826784 6.007292 7 7 0 2.796610 12.409244 4.554812 8 7 0 -0.504009 7.371633 6.474171 9 7 0 3.790342 4.335422 11.992565 10 6 0 3.063913 11.625406 5.630499 11 6 0 1.562610 12.059135 4.254264 12 6 0 -0.124545 10.393504 5.118204 13 6 0 -0.076257 9.167879 4.167952 14 6 0 -1.366548 8.305738 4.350765 15 6 0 -1.345553 7.084256 3.427062 16 6 0 -1.491310 7.859256 5.778577 17 6 0 -2.204457 7.262012 8.025254 18 6 0 -0.879871 7.033825 7.754587 19 6 0 3.001861 4.798012 11.275759 20 6 0 0.115777 6.469316 8.673837 21 6 0 -0.119566 6.404963 10.053561 22 6 0 0.820880 5.856423 10.908800 23 6 0 2.028333 5.364758 10.395355 24 6 0 2.278112 5.434451 9.019403 25 6 0 1.328997 5.981836 8.171419 26 6 0 0.036603 9.654008 2.730892 27 6 0 1.163758 9.344266 1.971465 28 6 0 1.277952 9.821955 0.674977 29 6 0 0.301308 10.612548 0.089008 30 6 0 -0.827808 10.929827 0.836439 31 6 0 -0.939405 10.449648 2.130138 32 1 0 4.007944 11.647154 6.157379 33 1 0 0.960250 12.445471 3.443394 34 1 0 0.944306 8.018628 5.319621 35 1 0 -2.230680 8.930543 4.106712 36 1 0 -2.751818 7.052543 8.932889 37 1 0 -1.038886 6.806138 10.468494 38 1 0 0.634310 5.812747 11.976569 39 1 0 3.215040 5.056894 8.623786 40 1 0 1.516979 6.032242 7.104693 41 1 0 1.949467 8.739794 2.406808 42 1 0 0.429792 10.968735 -0.926753 43 1 0 -1.624431 11.544380 0.431903 44 1 0 -0.941868 11.060917 4.837142 45 1 0 -0.279917 10.058415 6.145528 46 1 0 -0.449797 6.490515 3.621299 47 1 0 -2.227592 6.459940 3.592029 48 1 0 -1.333202 7.398125 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862884 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646099 4.234455 4.783069 0.000000 5 N 5.422776 3.916804 5.538746 2.805772 0.000000 6 N 5.875157 5.210242 6.189126 3.065658 1.347844 7 N 7.611286 5.392340 5.444121 4.367902 2.189211 8 N 2.554530 5.226129 7.428168 2.772409 4.306229 9 N 9.348537 12.634303 13.168792 9.007107 10.025978 10 C 7.164595 5.888392 6.085679 3.978582 2.076536 11 C 6.596584 4.084516 5.052945 3.695503 1.347943 12 C 4.077578 3.013876 5.791305 2.418210 1.439193 13 C 4.024881 2.879980 4.873376 1.398299 2.478041 14 C 2.843207 2.987577 5.884653 2.433079 3.831968 15 C 3.720672 3.814938 5.626803 2.923920 5.021893 16 C 1.737435 4.190672 7.170052 2.938069 4.229665 17 C 1.715597 6.278315 9.534986 4.988519 5.865293 18 C 2.543125 6.299272 8.794429 4.084574 5.260344 19 C 8.189819 11.518085 12.267770 7.973490 9.028478 20 C 3.982412 7.579581 9.494216 4.756223 5.943136 21 C 4.703172 8.664353 10.843543 6.081394 6.940757 22 C 6.076482 9.888134 11.639470 6.962820 7.835157 23 C 6.764797 10.159783 11.227511 6.761019 7.865684 24 C 6.291201 9.254641 9.928270 5.596550 6.996548 25 C 4.975423 7.937380 8.991592 4.461714 5.984684 26 C 5.246049 2.374825 3.619987 2.348883 3.001184 27 C 6.417183 3.624638 2.345338 2.637189 3.612160 28 C 7.585798 4.080052 1.338132 4.022625 4.629550 29 C 7.818351 3.615856 2.346953 4.932885 5.117179 30 C 6.893057 2.343497 3.604925 4.785202 4.703490 31 C 5.569079 1.354863 4.063583 3.674889 3.686224 32 H 7.937942 6.962798 6.751000 4.709394 3.118294 33 H 6.803123 3.489861 4.763434 4.164090 2.137322 34 H 4.155321 4.775573 5.736691 0.973682 3.115675 35 H 2.840153 2.258888 6.215947 3.351962 4.126041 36 H 2.453375 7.187442 10.614179 6.052209 6.790017 37 H 4.428950 8.670666 11.367352 6.587787 7.206757 38 H 6.778183 10.749921 12.685364 7.987551 8.689621 39 H 7.116375 9.699384 9.771939 5.778073 7.315191 40 H 4.911493 7.319247 7.985813 3.600242 5.480270 41 H 6.564641 4.511350 2.593063 2.236709 3.702409 42 H 8.854142 4.505729 2.586262 5.975899 6.082622 43 H 7.323766 2.552230 4.506329 5.753574 5.442469 44 H 4.157470 2.306814 6.090331 3.354825 2.077632 45 H 3.481524 3.826025 6.745260 2.735479 2.035653 46 H 4.211266 4.651133 5.515677 2.569161 5.112909 47 H 3.483162 4.396326 6.601538 3.912429 5.936565 48 H 4.615687 3.492192 4.898576 3.310920 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340944 6.321041 0.000000 9 N 8.993303 11.022444 7.623168 0.000000 10 C 1.320533 1.357555 5.615731 9.702961 0.000000 11 C 2.204910 1.317445 5.583152 11.157950 2.082320 12 C 2.418121 3.593573 3.333818 9.964112 3.456342 13 C 3.285341 4.348502 2.954339 9.976361 4.247252 14 C 4.581773 5.849126 2.474951 10.037631 5.682156 15 C 5.693209 6.839944 3.174218 10.358636 6.702281 16 C 4.650538 6.370734 1.302456 8.884081 5.912349 17 C 5.929079 7.971739 2.304212 7.761578 7.247743 18 C 5.119825 7.256046 1.376535 6.859499 6.414655 19 C 8.059086 10.155989 6.478417 1.161681 8.859239 20 C 5.473961 7.709473 2.456998 5.391649 6.673730 21 C 6.385291 8.648220 3.727503 4.830126 7.546591 22 C 7.093647 9.338958 4.870022 3.507947 8.134667 23 C 7.006548 9.182972 5.080943 2.591387 7.935489 24 C 6.179685 8.297539 4.239231 3.512035 7.101413 25 C 5.359484 7.519661 2.858688 4.834258 6.427759 26 C 4.036594 4.305304 4.417424 11.320622 4.632357 27 C 4.396480 4.328276 5.191059 11.506950 4.711976 28 C 5.485423 4.904437 6.542945 12.825831 5.567701 29 C 6.184098 5.421997 7.205719 13.902170 6.274232 30 C 5.934279 5.399202 6.674550 13.757639 6.213883 31 C 4.929888 4.865888 5.341758 12.530831 5.446236 32 H 2.098706 2.148565 6.223999 9.357252 1.081327 33 H 3.232983 2.146807 6.088802 12.119020 3.143459 34 H 3.106946 4.826331 1.961940 8.135976 4.195024 35 H 5.080123 6.129910 3.319105 10.934099 6.133264 36 H 6.794878 8.868306 3.346603 7.716490 8.101825 37 H 6.768176 9.004302 4.069458 5.634596 7.966461 38 H 7.928986 10.162273 5.831147 3.484721 8.942180 39 H 6.435940 8.413601 4.879569 3.492873 7.219969 40 H 4.950882 6.986093 2.505178 5.651431 5.987464 41 H 4.163724 4.335485 4.943162 10.708597 4.467765 42 H 7.129595 6.142023 8.281595 14.906472 7.096997 43 H 6.733348 6.106715 7.428067 14.660755 7.000896 44 H 3.250877 3.984208 4.059853 10.900741 4.122419 45 H 2.487655 4.185904 2.716068 9.138244 3.728527 46 H 5.559360 6.814833 2.986334 9.628151 6.538359 47 H 6.593627 7.846258 3.479750 10.549791 7.670555 48 H 6.047750 6.848026 4.177153 11.314937 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549807 1.531563 0.000000 16 C 5.411926 2.954074 2.511769 1.501186 2.480220 17 C 7.171021 4.752179 4.800035 3.910668 4.681098 18 C 6.593309 4.336874 4.250168 3.666145 4.352801 19 C 10.202781 8.888162 8.893338 8.907451 9.258994 20 C 7.271316 5.300899 5.255675 4.925311 5.481084 21 C 8.272317 6.345568 6.501998 6.139202 6.773107 22 C 9.127248 7.416868 7.563704 7.334290 7.885265 23 C 9.096405 7.600756 7.594312 7.530714 7.930756 24 C 8.191760 6.751616 6.558820 6.582099 6.864917 25 C 7.234103 5.558572 5.305973 5.221483 5.556750 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569421 3.558454 2.528498 3.625197 3.677370 28 C 4.230520 4.694245 3.802969 4.775324 4.685270 29 C 4.586159 5.051945 4.343663 5.125006 5.128704 30 C 4.320991 4.372154 3.842950 4.418887 4.665597 31 C 3.655466 3.097690 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175454 6.581343 7.545502 33 H 1.081481 2.862227 3.513111 4.834739 5.836063 34 H 4.224096 2.612096 1.920590 2.522134 3.114207 35 H 4.919238 2.756660 2.168322 1.093923 2.157348 36 H 8.097517 5.711077 5.859854 4.948265 5.682668 37 H 8.542740 6.506213 6.797154 6.307358 7.053592 38 H 9.975626 8.282293 8.528559 8.268696 8.867394 39 H 8.417520 7.205647 6.898354 7.057241 7.205217 40 H 6.667118 5.065702 4.582036 4.589948 4.777634 41 H 3.818478 3.793145 2.718168 3.868246 3.826079 42 H 5.414350 6.097515 5.427263 6.178235 6.098912 43 H 5.003263 5.053275 4.690700 5.090460 5.379726 44 H 2.758368 1.091994 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178380 2.733828 4.167884 46 H 5.954826 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798512 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739581 10.265875 6.742931 27 C 4.873268 7.233879 6.554316 10.517458 7.367862 28 C 6.129253 8.526843 7.908904 11.857000 8.750578 29 C 6.570030 8.971563 8.541870 12.893611 9.534154 30 C 5.856054 8.187007 7.939919 12.698225 9.067046 31 C 4.508419 6.820100 6.580716 11.450631 7.731523 32 H 6.688308 7.830220 6.908300 8.609342 6.949211 33 H 5.700579 7.607697 7.159494 11.135428 7.986558 34 H 2.483600 4.219908 3.197893 7.076827 3.786502 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648539 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762349 6.913258 42 H 7.636815 10.040791 9.621039 13.913830 10.607295 43 H 6.494981 8.736938 8.632565 13.583272 9.834331 44 H 3.382133 5.117603 4.973208 9.809830 6.076318 45 H 2.537406 3.880347 3.478098 8.047433 4.408010 46 H 2.758994 4.803005 4.190969 8.565586 5.084139 47 H 2.698367 4.505256 4.412775 9.441868 5.596091 48 H 3.433132 5.713483 5.405730 10.231508 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050686 9.006034 7.897746 6.689877 27 C 8.695211 9.599925 9.356596 8.136453 7.054974 28 C 10.079025 10.984785 10.719862 9.480505 8.422931 29 C 10.824659 11.830409 11.693704 10.510586 9.371500 30 C 10.292295 11.397809 11.423677 10.334737 9.106940 31 C 8.933770 10.062863 10.147777 9.108600 7.848826 32 H 7.726392 8.140389 7.832484 7.055578 6.582472 33 H 9.019316 9.958276 9.980334 9.054449 8.016781 34 H 5.113309 5.994104 5.829341 4.705890 3.525516 35 H 6.797086 8.064157 8.390533 7.529038 6.155325 36 H 2.933261 4.254303 5.276103 5.284496 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048281 8.672598 7.399981 6.420440 42 H 11.903660 12.898410 12.733814 11.531288 10.414147 43 H 11.011564 12.169542 12.280097 11.238605 9.978213 44 H 7.040250 8.188960 8.494825 7.714706 6.486239 45 H 5.352210 6.446491 6.739397 6.015290 4.828182 46 H 6.441302 7.424578 7.300431 6.139731 4.911869 47 H 6.796925 7.949374 8.099232 7.128070 5.817965 48 H 7.831940 8.930475 8.926180 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611148 5.560086 6.390691 7.185728 7.225750 33 H 3.025401 3.438818 3.827258 3.878881 3.505788 34 H 3.193729 3.607717 4.993599 5.873771 5.631553 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280636 8.309341 9.596968 10.010467 9.180830 37 H 8.314897 9.137463 10.505992 11.136364 10.479782 38 H 10.029710 10.623279 12.008915 12.824317 12.346044 39 H 8.121707 8.175738 9.467930 10.592336 10.558349 40 H 5.868460 6.119174 7.467282 8.466220 8.293091 41 H 2.144730 1.082704 2.149708 3.405266 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715343 3.948754 4.877115 4.928621 4.004475 45 H 3.453037 4.474037 5.692960 6.109527 5.407954 46 H 3.322212 3.670068 4.771208 5.480182 5.254124 47 H 4.008766 4.737807 5.665791 5.992550 5.434387 48 H 2.662393 3.192078 3.949807 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490681 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822231 4.808058 0.000000 35 H 2.807475 7.106732 4.793407 3.518988 0.000000 36 H 7.816814 8.631818 8.543868 5.258361 5.204849 37 H 9.100178 8.215329 9.227711 5.649255 6.812176 38 H 10.996801 8.904195 10.812694 7.019756 8.936637 39 H 9.407905 7.081200 9.301162 4.984537 8.066287 40 H 7.091790 6.215267 7.405711 2.731330 5.606512 41 H 3.368342 5.172702 3.973047 3.164633 4.516601 42 H 3.389503 7.965447 4.643309 6.927123 6.047156 43 H 2.133472 8.032141 4.069597 6.551269 4.550154 44 H 2.775163 5.156290 2.734516 3.611919 2.594814 45 H 4.087950 4.572743 3.812817 2.518249 3.038806 46 H 4.258874 7.272831 6.122204 2.676369 3.059560 47 H 4.440082 8.507062 6.783142 3.933830 2.523646 48 H 3.086976 7.800572 5.644993 3.769891 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812494 10.093442 7.335956 5.439485 42 H 11.075727 12.220306 13.896826 11.572393 9.489734 43 H 9.680617 11.114268 13.085597 11.515855 9.207510 44 H 6.009835 7.058659 8.999947 8.225986 6.039477 45 H 4.786956 5.462726 7.270664 6.585720 4.512083 46 H 5.816198 6.879733 8.452527 6.364839 4.026444 47 H 5.399145 6.987033 8.883122 7.543829 5.152042 48 H 6.713361 8.115236 9.923418 8.071545 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925575 4.483945 0.000000 45 H 4.548289 7.165858 6.054859 1.776249 0.000000 46 H 3.505810 6.443050 6.090448 4.754890 4.373843 47 H 4.904111 6.914500 6.016787 4.936839 4.823154 48 H 3.546364 5.176248 4.590450 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087220358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713066533 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000116 0.000092 -0.000091 Rot= 1.000000 -0.000003 -0.000000 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000844 -0.000000566 2 9 -0.000000011 -0.000000322 -0.000000338 3 9 0.000000726 0.000000851 0.000000445 4 8 0.000000202 0.000000238 -0.000000036 5 7 -0.000000444 0.000000101 0.000000431 6 7 -0.000000625 0.000000391 0.000000501 7 7 -0.000000740 0.000000441 0.000000795 8 7 0.000000239 -0.000000364 -0.000000233 9 7 -0.000000146 0.000000167 0.000000249 10 6 -0.000000697 0.000000684 0.000000645 11 6 -0.000000639 0.000000509 0.000000395 12 6 -0.000000264 0.000000110 0.000000008 13 6 0.000000114 -0.000000174 -0.000000018 14 6 0.000000263 -0.000000508 -0.000000248 15 6 0.000000717 -0.000000210 -0.000000396 16 6 -0.000000168 -0.000000271 -0.000000536 17 6 -0.000000143 -0.000000752 -0.000000614 18 6 -0.000000136 -0.000000463 -0.000000039 19 6 -0.000000435 0.000000504 0.000000285 20 6 -0.000000114 -0.000000272 -0.000000121 21 6 -0.000000287 -0.000000448 -0.000000309 22 6 -0.000000343 -0.000000300 -0.000000131 23 6 -0.000000066 -0.000000110 -0.000000062 24 6 0.000000025 0.000000162 0.000000238 25 6 0.000000070 0.000000068 0.000000029 26 6 0.000000317 0.000000108 0.000000061 27 6 0.000000502 0.000000395 0.000000222 28 6 0.000000591 0.000000540 0.000000270 29 6 0.000000480 0.000000377 0.000000137 30 6 0.000000258 0.000000092 -0.000000032 31 6 -0.000000023 0.000000004 -0.000000065 32 1 -0.000000860 0.000000753 0.000000846 33 1 -0.000000542 0.000000288 0.000000401 34 1 0.000000065 0.000000197 0.000000039 35 1 0.000000162 -0.000000458 -0.000000418 36 1 -0.000000281 -0.000000951 -0.000000694 37 1 -0.000000471 -0.000000689 -0.000000368 38 1 -0.000000549 -0.000000403 -0.000000162 39 1 0.000000207 0.000000428 0.000000259 40 1 0.000000274 0.000000149 -0.000000005 41 1 0.000000498 0.000000585 0.000000294 42 1 0.000000605 0.000000473 0.000000188 43 1 0.000000218 -0.000000085 -0.000000130 44 1 -0.000000483 -0.000000198 -0.000000026 45 1 -0.000000496 -0.000000208 0.000000100 46 1 0.000000780 -0.000000036 -0.000000294 47 1 0.000000805 -0.000000422 -0.000000606 48 1 0.000000802 -0.000000130 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000951 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000053 Search for a local minimum. Step number 109 out of a maximum of 288 All quantities 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 23 24 25 26 29 30 31 33 35 36 37 38 39 40 41 42 44 45 46 47 48 49 50 51 52 53 54 55 56 57 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 95 96 97 98 99 101 103 104 105 106 108 109 DE= -1.67D-09 DEPred=-1.70D-09 R= 9.86D-01 Trust test= 9.86D-01 RLast= 6.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00004 0.00161 0.00224 0.00281 0.00359 Eigenvalues --- 0.00450 0.00841 0.00862 0.01227 0.01476 Eigenvalues --- 0.01645 0.01871 0.01992 0.02005 0.02083 Eigenvalues --- 0.02087 0.02135 0.02140 0.02171 0.02194 Eigenvalues --- 0.02196 0.02210 0.02226 0.02234 0.02258 Eigenvalues --- 0.02286 0.02313 0.02380 0.02408 0.02479 Eigenvalues --- 0.02589 0.03193 0.03554 0.04312 0.04575 Eigenvalues --- 0.04695 0.05052 0.05216 0.05275 0.05360 Eigenvalues --- 0.05597 0.05709 0.06099 0.06798 0.07135 Eigenvalues --- 0.07626 0.08089 0.08312 0.09259 0.11602 Eigenvalues --- 0.12584 0.14225 0.14565 0.14608 0.14722 Eigenvalues --- 0.15484 0.15565 0.15752 0.15781 0.15863 Eigenvalues --- 0.15898 0.15975 0.15995 0.16665 0.17266 Eigenvalues --- 0.18511 0.18715 0.19481 0.20074 0.20663 Eigenvalues --- 0.21463 0.22038 0.22148 0.22329 0.22671 Eigenvalues --- 0.22952 0.23583 0.23804 0.23965 0.24563 Eigenvalues --- 0.24826 0.24982 0.25368 0.26134 0.26758 Eigenvalues --- 0.27717 0.28834 0.29812 0.30057 0.31295 Eigenvalues --- 0.32507 0.33279 0.33404 0.34188 0.34477 Eigenvalues --- 0.34497 0.34634 0.34834 0.34998 0.35306 Eigenvalues --- 0.35486 0.35490 0.35584 0.35672 0.35919 Eigenvalues --- 0.36154 0.36338 0.36571 0.37035 0.37640 Eigenvalues --- 0.38526 0.38921 0.39902 0.41193 0.41928 Eigenvalues --- 0.42361 0.43393 0.44000 0.44983 0.45807 Eigenvalues --- 0.46279 0.46670 0.47103 0.47414 0.47843 Eigenvalues --- 0.48079 0.48906 0.49113 0.51547 0.52246 Eigenvalues --- 0.53026 0.53640 0.54983 0.57752 0.60847 Eigenvalues --- 0.62702 0.67359 1.24432 Eigenvalue 1 is 4.35D-05 Eigenvector: D65 D67 D63 D52 D48 1 -0.27976 -0.25806 -0.25611 0.23267 0.23072 D50 D6 D13 D66 D53 1 0.21141 -0.18666 0.16976 -0.16568 0.16545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.60545624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.99940 0.00060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.662316D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932640 6.655195 2 9 0 -2.048459 10.786313 2.831773 3 9 0 2.369603 9.510079 -0.033293 4 8 0 1.063254 8.401860 4.432472 5 7 0 1.116166 11.122834 5.115039 6 7 0 2.082072 10.826799 6.007267 7 7 0 2.796601 12.409262 4.554781 8 7 0 -0.504006 7.371639 6.474179 9 7 0 3.790328 4.335387 11.992569 10 6 0 3.063919 11.625425 5.630464 11 6 0 1.562599 12.059148 4.254246 12 6 0 -0.124541 10.393509 5.118201 13 6 0 -0.076257 9.167880 4.167953 14 6 0 -1.366551 8.305745 4.350775 15 6 0 -1.345570 7.084265 3.427069 16 6 0 -1.491307 7.859262 5.778587 17 6 0 -2.204454 7.262007 8.025262 18 6 0 -0.879865 7.033829 7.754595 19 6 0 3.001850 4.797986 11.275765 20 6 0 0.115781 6.469316 8.673845 21 6 0 -0.119571 6.404943 10.053567 22 6 0 0.820870 5.856393 10.908804 23 6 0 2.028328 5.364741 10.395361 24 6 0 2.278120 5.434458 9.019414 25 6 0 1.329008 5.981851 8.171430 26 6 0 0.036606 9.654006 2.730892 27 6 0 1.163769 9.344274 1.971472 28 6 0 1.277966 9.821962 0.674983 29 6 0 0.301318 10.612542 0.089006 30 6 0 -0.827806 10.929811 0.836430 31 6 0 -0.939405 10.449637 2.130130 32 1 0 4.007956 11.647175 6.157331 33 1 0 0.960229 12.445479 3.443381 34 1 0 0.944294 8.018618 5.319619 35 1 0 -2.230681 8.930556 4.106729 36 1 0 -2.751816 7.052533 8.932896 37 1 0 -1.038895 6.806108 10.468499 38 1 0 0.634291 5.812699 11.976571 39 1 0 3.215054 5.056915 8.623799 40 1 0 1.516999 6.032276 7.104706 41 1 0 1.949482 8.739812 2.406821 42 1 0 0.429805 10.968728 -0.926754 43 1 0 -1.624432 11.544356 0.431887 44 1 0 -0.941866 11.060921 4.837143 45 1 0 -0.279905 10.058423 6.145528 46 1 0 -0.449817 6.490517 3.621298 47 1 0 -2.227612 6.459955 3.592039 48 1 0 -1.333223 7.398136 2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862894 0.000000 3 F 8.714652 5.418177 0.000000 4 O 4.646097 4.234455 4.783070 0.000000 5 N 5.422791 3.916809 5.538719 2.805779 0.000000 6 N 5.875180 5.210248 6.189087 3.065665 1.347844 7 N 7.611302 5.392339 5.444081 4.367920 2.189212 8 N 2.554531 5.226132 7.428172 2.772404 4.306238 9 N 9.348535 12.634321 13.168799 9.007119 10.026016 10 C 7.164617 5.888394 6.085631 3.978595 2.076537 11 C 6.596595 4.084516 5.052920 3.695520 1.347943 12 C 4.077590 3.013886 5.791295 2.418211 1.439193 13 C 4.024886 2.879980 4.873376 1.398299 2.478041 14 C 2.843206 2.987571 5.884668 2.433077 3.831967 15 C 3.720665 3.814916 5.626827 2.923922 5.021894 16 C 1.737435 4.190675 7.170061 2.938064 4.229670 17 C 1.715597 6.278327 9.534995 4.988518 5.865313 18 C 2.543125 6.299280 8.794433 4.084571 5.260357 19 C 8.189817 11.518103 12.267777 7.973501 9.028514 20 C 3.982412 7.579591 9.494220 4.756225 5.943156 21 C 4.703170 8.664371 10.843551 6.081403 6.940793 22 C 6.076480 9.888154 11.639479 6.962831 7.835197 23 C 6.764796 10.159798 11.227517 6.761028 7.865716 24 C 6.291202 9.254649 9.928271 5.596553 6.996564 25 C 4.975425 7.937385 8.991591 4.461712 5.984692 26 C 5.246058 2.374824 3.619987 2.348883 3.001177 27 C 6.417194 3.624638 2.345338 2.637190 3.612140 28 C 7.585810 4.080051 1.338132 4.022625 4.629529 29 C 7.818363 3.615856 2.346952 4.932886 5.117165 30 C 6.893068 2.343497 3.604925 4.785203 4.703486 31 C 5.569089 1.354863 4.063583 3.674889 3.686224 32 H 7.937967 6.962800 6.750941 4.709403 3.118294 33 H 6.803129 3.489857 4.763421 4.164105 2.137322 34 H 4.155311 4.775571 5.736692 0.973681 3.115694 35 H 2.840152 2.258883 6.215967 3.351960 4.126034 36 H 2.453374 7.187456 10.614188 6.052210 6.790041 37 H 4.428947 8.670688 11.367363 6.587797 7.206798 38 H 6.778180 10.749945 12.685376 7.987565 8.689670 39 H 7.116377 9.699389 9.771935 5.778073 7.315197 40 H 4.911497 7.319242 7.985804 3.600228 5.480257 41 H 6.564652 4.511350 2.593062 2.236711 3.702385 42 H 8.854155 4.505729 2.586261 5.975900 6.082607 43 H 7.323778 2.552231 4.506328 5.753575 5.442469 44 H 4.157479 2.306831 6.090328 3.354828 2.077632 45 H 3.481540 3.826039 6.745250 2.735477 2.035654 46 H 4.211259 4.651115 5.515698 2.569167 5.112917 47 H 3.483150 4.396302 6.601566 3.912431 5.936566 48 H 4.615680 3.492161 4.898607 3.310925 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340960 6.321055 0.000000 9 N 8.993354 11.022507 7.623172 0.000000 10 C 1.320534 1.357554 5.615750 9.703026 0.000000 11 C 2.204908 1.317445 5.583162 11.157997 2.082319 12 C 2.418123 3.593574 3.333822 9.964134 3.456343 13 C 3.285342 4.348506 2.954341 9.976376 4.247255 14 C 4.581777 5.849128 2.474952 10.037637 5.682160 15 C 5.693216 6.839949 3.174223 10.358647 6.702289 16 C 4.650549 6.370742 1.302455 8.884083 5.912361 17 C 5.929110 7.971763 2.304213 7.761575 7.247774 18 C 5.119849 7.256066 1.376536 6.859498 6.414681 19 C 8.059135 10.156047 6.478422 1.161681 8.859301 20 C 5.473993 7.709503 2.457001 5.391649 6.673766 21 C 6.385342 8.648269 3.727507 4.830124 7.546648 22 C 7.093703 9.339016 4.870027 3.507946 8.134733 23 C 7.006592 9.183022 5.080947 2.591386 7.935544 24 C 6.179709 8.297570 4.239235 3.512034 7.101446 25 C 5.359499 7.519681 2.858691 4.834257 6.427780 26 C 4.036584 4.305297 4.417427 11.320636 4.632347 27 C 4.396454 4.328253 5.191063 11.506961 4.711947 28 C 5.485393 4.904407 6.542949 12.825842 5.567665 29 C 6.184077 5.421972 7.205722 13.902183 6.274205 30 C 5.934270 5.399188 6.674553 13.757654 6.213869 31 C 4.929885 4.865882 5.341760 12.530847 5.446230 32 H 2.098706 2.148564 6.224018 9.357329 1.081327 33 H 3.232981 2.146807 6.088808 12.119062 3.143458 34 H 3.106972 4.826362 1.961928 8.135992 4.195056 35 H 5.080121 6.129903 3.319104 10.934103 6.133261 36 H 6.794913 8.868334 3.346605 7.716484 8.101862 37 H 6.768233 9.004356 4.069462 5.634594 7.966523 38 H 7.929052 10.162342 5.831152 3.484720 8.942257 39 H 6.435950 8.413622 4.879572 3.492871 7.219988 40 H 4.950872 6.986090 2.505178 5.651430 5.987459 41 H 4.163690 4.335460 4.943167 10.708606 4.467730 42 H 7.129571 6.141994 8.281598 14.906483 7.096965 43 H 6.733345 6.106706 7.428070 14.660772 7.000887 44 H 3.250877 3.984205 4.059853 10.900761 4.122419 45 H 2.487659 4.185905 2.716072 9.138262 3.728531 46 H 5.559375 6.814849 2.986342 9.628166 6.538377 47 H 6.593635 7.846263 3.479758 10.549801 7.670564 48 H 6.047752 6.848026 4.177158 11.314950 6.911497 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762065 2.547605 1.562549 0.000000 15 C 5.821608 3.911769 2.549807 1.531563 0.000000 16 C 5.411931 2.954076 2.511770 1.501186 2.480221 17 C 7.171039 4.752193 4.800042 3.910668 4.681095 18 C 6.593323 4.336881 4.250172 3.666146 4.352804 19 C 10.202826 8.888183 8.893352 8.907458 9.259005 20 C 7.271338 5.300910 5.255682 4.925314 5.481092 21 C 8.272355 6.345591 6.502011 6.139206 6.773111 22 C 9.127292 7.416893 7.563719 7.334295 7.885270 23 C 9.096443 7.600774 7.594324 7.530720 7.930766 24 C 8.191783 6.751624 6.558826 6.582105 6.864934 25 C 7.234116 5.558573 5.305976 5.221487 5.556766 26 C 3.230166 2.504412 1.521250 2.531931 2.999773 27 C 3.569407 3.558446 2.528499 3.625209 3.677388 28 C 4.230501 4.694239 3.802970 4.775335 4.685285 29 C 4.586144 5.051944 4.343664 5.125014 5.128707 30 C 4.320984 4.372158 3.842951 4.418890 4.665588 31 C 3.655464 3.097697 2.557469 3.116085 3.629427 32 H 3.125896 4.441734 5.175454 6.581346 7.545509 33 H 1.081482 2.862225 3.513114 4.834736 5.836060 34 H 4.224121 2.612103 1.920589 2.522123 3.114200 35 H 4.919230 2.756653 2.168321 1.093923 2.157348 36 H 8.097538 5.711093 5.859862 4.948265 5.682663 37 H 8.542782 6.506241 6.797170 6.307362 7.053592 38 H 9.975680 8.282323 8.528577 8.268701 8.867396 39 H 8.417534 7.205647 6.898357 7.057247 7.205237 40 H 6.667112 5.065689 4.582029 4.589952 4.777656 41 H 3.818462 3.793134 2.718170 3.868261 3.826108 42 H 5.414333 6.097513 5.427264 6.178243 6.098917 43 H 5.003260 5.053283 4.690701 5.090460 5.379711 44 H 2.758364 1.091995 2.186481 2.829824 4.238523 45 H 3.312803 1.091705 2.178381 2.733829 4.167886 46 H 5.954837 4.192835 2.758015 2.160461 1.092078 47 H 6.793760 4.714332 3.506118 2.173487 1.093150 48 H 5.798510 4.234337 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227063 1.371080 0.000000 19 C 7.731678 6.613832 5.697838 0.000000 20 C 3.591268 2.536239 1.467995 4.229980 0.000000 21 C 4.719339 3.032378 2.501763 3.717439 1.401131 22 C 5.973003 4.409439 3.771987 2.451849 2.422367 23 C 6.318629 5.208976 4.268149 1.429709 2.800275 24 C 5.530932 4.941835 3.759072 2.453570 2.421994 25 C 4.147837 3.761053 2.481841 3.719790 1.400701 26 C 3.852800 6.226906 5.739585 10.265889 6.742938 27 C 4.873276 7.233887 6.554320 10.517469 7.367867 28 C 6.129261 8.526852 7.908908 11.857010 8.750583 29 C 6.570037 8.971573 8.541875 12.893623 9.534160 30 C 5.856059 8.187017 7.939924 12.698239 9.067053 31 C 4.508422 6.820110 6.580721 11.450646 7.731531 32 H 6.688320 7.830255 6.908329 8.609414 6.949251 33 H 5.700580 7.607709 7.159502 11.135467 7.986575 34 H 2.483586 4.219902 3.197886 7.076841 3.786503 35 H 2.118833 4.259066 4.327725 9.790435 5.694044 36 H 3.491325 1.080409 2.211999 6.608835 2.937748 37 H 4.827948 2.745137 2.728080 4.583870 2.160437 38 H 6.864517 5.076595 4.648539 2.669477 3.407051 39 H 6.172376 5.881474 4.629478 2.673092 3.406299 40 H 3.761167 4.026025 2.677765 4.596302 2.148631 41 H 4.897265 7.141846 6.286038 9.762359 6.913263 42 H 7.636822 10.040801 9.621044 13.913841 10.607301 43 H 6.494986 8.736949 8.632571 13.583288 9.834340 44 H 3.382132 5.117614 4.973212 9.809848 6.076326 45 H 2.537411 3.880365 3.478106 8.047450 4.408021 46 H 2.758996 4.803003 4.190975 8.565602 5.084150 47 H 2.698369 4.505251 4.412779 9.441878 5.596100 48 H 3.433133 5.713480 5.405734 10.231522 6.524707 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401178 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012639 9.050700 9.006045 7.897752 6.689879 27 C 8.695222 9.599937 9.356605 8.136456 7.054975 28 C 10.079036 10.984796 10.719870 9.480507 8.422931 29 C 10.824672 11.830423 11.693714 10.510589 9.371501 30 C 10.292310 11.397825 11.423689 10.334743 9.106942 31 C 8.933786 10.062881 10.147791 9.108607 7.848829 32 H 7.726457 8.140465 7.832547 7.055615 6.582496 33 H 9.019346 9.958314 9.980367 9.054468 8.016791 34 H 5.113318 5.994116 5.829353 4.705896 3.525514 35 H 6.797087 8.064160 8.390536 7.529041 6.155327 36 H 2.933256 4.254297 5.276100 5.284496 4.287111 37 H 1.085477 2.134140 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155047 3.404411 3.871737 39 H 3.870547 3.404780 2.154415 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145414 1.084335 41 H 8.258651 9.048292 8.672606 7.399984 6.420440 42 H 11.903672 12.898424 12.733823 11.531291 10.414147 43 H 11.011581 12.169561 12.280111 11.238612 9.978216 44 H 7.040268 8.188981 8.494840 7.714712 6.486239 45 H 5.352233 6.446516 6.739413 6.015294 4.828181 46 H 6.441309 7.424587 7.300446 6.139752 4.911889 47 H 6.796926 7.949375 8.099242 7.128090 5.817985 48 H 7.831944 8.930482 8.926192 7.808743 6.529260 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611134 5.560051 6.390648 7.185694 7.225731 33 H 3.025400 3.438811 3.827248 3.878873 3.505783 34 H 3.193728 3.607717 4.993599 5.873770 5.631551 35 H 2.748981 4.031473 4.988195 5.038074 4.081658 36 H 7.280646 8.309350 9.596978 10.010478 9.180842 37 H 8.314914 9.137477 10.506006 11.136381 10.479801 38 H 10.029729 10.623294 12.008930 12.824335 12.346065 39 H 8.121708 8.175737 9.467928 10.592335 10.558350 40 H 5.868453 6.119166 7.467274 8.466213 8.293084 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144764 1.084042 2.166084 43 H 3.408503 3.871014 3.383734 2.166646 1.084405 44 H 2.715348 3.948753 4.877115 4.928626 4.004486 45 H 3.453038 4.474030 5.692955 6.109527 5.407960 46 H 3.322212 3.670084 4.771219 5.480181 5.254113 47 H 4.008768 4.737826 5.665808 5.992554 5.434377 48 H 2.662393 3.192101 3.949827 4.272455 3.887354 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052315 4.158299 0.000000 34 H 4.430690 4.822261 4.808079 0.000000 35 H 2.807479 7.106728 4.793394 3.518978 0.000000 36 H 7.816825 8.631860 8.543882 5.258356 5.204847 37 H 9.100197 8.215400 9.227745 5.649264 6.812177 38 H 10.996823 8.904284 10.812740 7.019771 8.936639 39 H 9.407907 7.081221 9.301175 4.984540 8.066291 40 H 7.091784 6.215261 7.405705 2.731315 5.606514 41 H 3.368342 5.172659 3.973040 3.164636 4.516618 42 H 3.389504 7.965408 4.643299 6.927123 6.047172 43 H 2.133472 8.032128 4.069595 6.551268 4.550160 44 H 2.775175 5.156290 2.734510 3.611923 2.594804 45 H 4.087959 4.572747 3.812816 2.518252 3.038802 46 H 4.258862 7.272848 6.122211 2.676366 3.059561 47 H 4.440069 8.507072 6.783136 3.933822 2.523644 48 H 3.086956 7.800573 5.644986 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718779 2.461849 0.000000 39 H 6.299330 4.955671 4.297979 0.000000 40 H 4.754575 4.294941 4.956053 2.478380 0.000000 41 H 8.218197 8.812506 10.093455 7.335954 5.439477 42 H 11.075739 12.220322 13.896844 11.572391 9.489726 43 H 9.680631 11.114289 13.085620 11.515857 9.207504 44 H 6.009848 7.058683 8.999974 8.225986 6.039464 45 H 4.786976 5.462756 7.270695 6.585716 4.512067 46 H 5.816195 6.879736 8.452533 6.364865 4.026472 47 H 5.399137 6.987028 8.883119 7.543855 5.152072 48 H 6.713357 8.115237 9.923423 8.071567 5.684182 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433273 5.925580 4.483960 0.000000 45 H 4.548278 7.165858 6.054869 1.776250 0.000000 46 H 3.505841 6.443050 6.090431 4.754890 4.373850 47 H 4.904142 6.914506 6.016770 4.936832 4.823157 48 H 3.546400 5.176253 4.590426 4.427813 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5075078579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4700924946 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000000745 -0.000000763 2 9 -0.000000362 -0.000000407 -0.000000222 3 9 0.000000702 0.000000805 0.000000435 4 8 0.000000567 0.000000500 -0.000000630 5 7 -0.000000336 0.000001022 0.000000712 6 7 -0.000000030 -0.000000450 0.000000919 7 7 -0.000001018 0.000000898 0.000000047 8 7 0.000000438 -0.000000080 0.000000872 9 7 0.000000437 -0.000000153 0.000000867 10 6 -0.000001345 -0.000000021 0.000001212 11 6 -0.000000793 0.000000548 -0.000000538 12 6 -0.000000277 0.000000104 -0.000000015 13 6 -0.000000098 -0.000000013 0.000000272 14 6 -0.000000003 -0.000000003 -0.000001004 15 6 0.000000384 -0.000000261 -0.000000345 16 6 -0.000001022 -0.000000401 -0.000001050 17 6 0.000000521 -0.000000478 -0.000000817 18 6 -0.000000770 -0.000001403 0.000000535 19 6 -0.000000640 0.000000611 -0.000000178 20 6 0.000000073 -0.000000187 -0.000000911 21 6 -0.000000848 -0.000000198 -0.000000516 22 6 -0.000000727 -0.000000089 0.000000334 23 6 0.000000259 -0.000000209 0.000000206 24 6 0.000000063 0.000000346 -0.000000833 25 6 0.000000099 0.000000241 0.000000237 26 6 -0.000000025 0.000000019 0.000000172 27 6 0.000000246 0.000000221 0.000000383 28 6 0.000000805 0.000000545 0.000000347 29 6 0.000000530 0.000000353 -0.000000078 30 6 0.000000122 0.000000250 -0.000000143 31 6 0.000000603 0.000000047 0.000000123 32 1 -0.000000657 0.000000911 0.000001177 33 1 -0.000000462 0.000000349 0.000000583 34 1 0.000000302 0.000000096 0.000000717 35 1 0.000000314 -0.000000705 -0.000000416 36 1 0.000000097 -0.000000881 -0.000001008 37 1 -0.000000468 -0.000000783 -0.000000373 38 1 -0.000000592 -0.000000372 0.000000020 39 1 0.000000138 0.000000319 0.000000256 40 1 0.000000235 -0.000000015 0.000000191 41 1 0.000000453 0.000000494 0.000000386 42 1 0.000000484 0.000000459 0.000000273 43 1 0.000000201 -0.000000040 -0.000000020 44 1 -0.000000229 -0.000000539 -0.000000091 45 1 -0.000000367 -0.000000110 -0.000000201 46 1 0.000000954 -0.000000049 -0.000000259 47 1 0.000000858 -0.000000437 -0.000000584 48 1 0.000000849 -0.000000111 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001403 RMS 0.000000543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001005 RMS 0.000000227 Search for a local minimum. Step number 110 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 5.46D-11 DEPred=-3.66D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00156 0.00226 0.00281 0.00334 0.00399 Eigenvalues --- 0.00631 0.00866 0.00897 0.01107 0.01543 Eigenvalues --- 0.01584 0.01772 0.01882 0.02011 0.02022 Eigenvalues --- 0.02102 0.02112 0.02139 0.02154 0.02181 Eigenvalues --- 0.02197 0.02209 0.02222 0.02235 0.02237 Eigenvalues --- 0.02271 0.02287 0.02345 0.02433 0.02456 Eigenvalues --- 0.02622 0.03427 0.03527 0.03944 0.04640 Eigenvalues --- 0.04852 0.05014 0.05120 0.05256 0.05364 Eigenvalues --- 0.05593 0.05641 0.05793 0.07050 0.07116 Eigenvalues --- 0.07934 0.08052 0.08567 0.09385 0.11754 Eigenvalues --- 0.12720 0.14307 0.14556 0.14738 0.14923 Eigenvalues --- 0.15505 0.15531 0.15735 0.15800 0.15875 Eigenvalues --- 0.15941 0.15969 0.16001 0.16967 0.18351 Eigenvalues --- 0.18411 0.19221 0.19445 0.20062 0.21201 Eigenvalues --- 0.21962 0.22107 0.22381 0.22544 0.22851 Eigenvalues --- 0.23179 0.23577 0.23868 0.23979 0.24550 Eigenvalues --- 0.24831 0.24966 0.25381 0.25747 0.27094 Eigenvalues --- 0.28153 0.28792 0.29715 0.30010 0.31816 Eigenvalues --- 0.32451 0.33596 0.34007 0.34101 0.34433 Eigenvalues --- 0.34588 0.34714 0.34828 0.35250 0.35350 Eigenvalues --- 0.35407 0.35458 0.35565 0.35600 0.35982 Eigenvalues --- 0.36078 0.36353 0.36611 0.37129 0.37578 Eigenvalues --- 0.38415 0.39421 0.40311 0.41427 0.42211 Eigenvalues --- 0.43121 0.43544 0.44642 0.45265 0.45992 Eigenvalues --- 0.46314 0.46908 0.47039 0.47692 0.47873 Eigenvalues --- 0.48392 0.49017 0.50419 0.51296 0.51682 Eigenvalues --- 0.52342 0.53164 0.55089 0.57439 0.60568 Eigenvalues --- 0.61758 0.66038 1.25859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-4.37543097D-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= 1.56375037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87475 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89424 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59097 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00001 -0.00001 -0.02520 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13268 -0.00000 0.00000 -0.00001 -0.00001 -3.13269 D108 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14099 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13379 0.00000 0.00000 0.00001 0.00001 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.640431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989596 7.932643 6.655186 2 9 0 -2.048453 10.786329 2.831789 3 9 0 2.369584 9.510064 -0.033302 4 8 0 1.063256 8.401856 4.432470 5 7 0 1.116165 11.122824 5.115050 6 7 0 2.082069 10.826781 6.007279 7 7 0 2.796606 12.409247 4.554797 8 7 0 -0.504013 7.371629 6.474172 9 7 0 3.790346 4.335428 11.992561 10 6 0 3.063919 11.625406 5.630480 11 6 0 1.562603 12.059138 4.254259 12 6 0 -0.124541 10.393500 5.118207 13 6 0 -0.076256 9.167875 4.167954 14 6 0 -1.366549 8.305737 4.350766 15 6 0 -1.345557 7.084256 3.427062 16 6 0 -1.491313 7.859254 5.778578 17 6 0 -2.204460 7.262011 8.025254 18 6 0 -0.879875 7.033820 7.754587 19 6 0 3.001863 4.798023 11.275761 20 6 0 0.115773 6.469312 8.673838 21 6 0 -0.119572 6.404953 10.053561 22 6 0 0.820875 5.856417 10.908799 23 6 0 2.028333 5.364762 10.395356 24 6 0 2.278115 5.434462 9.019405 25 6 0 1.328998 5.981842 8.171421 26 6 0 0.036604 9.654005 2.730895 27 6 0 1.163759 9.344263 1.971468 28 6 0 1.277956 9.821957 0.674981 29 6 0 0.301314 10.612553 0.089014 30 6 0 -0.827803 10.929831 0.836444 31 6 0 -0.939402 10.449649 2.130142 32 1 0 4.007954 11.647154 6.157351 33 1 0 0.960236 12.445476 3.443396 34 1 0 0.944303 8.018618 5.319619 35 1 0 -2.230680 8.930544 4.106713 36 1 0 -2.751822 7.052544 8.932889 37 1 0 -1.038896 6.806121 10.468493 38 1 0 0.634303 5.812735 11.976568 39 1 0 3.215047 5.056913 8.623790 40 1 0 1.516982 6.032254 7.104695 41 1 0 1.949466 8.739790 2.406811 42 1 0 0.429800 10.968744 -0.926745 43 1 0 -1.624424 11.544387 0.431909 44 1 0 -0.941866 11.060912 4.837150 45 1 0 -0.279907 10.058411 6.145532 46 1 0 -0.449804 6.490511 3.621301 47 1 0 -2.227600 6.459944 3.592025 48 1 0 -1.333200 7.398126 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646099 4.234456 4.783068 0.000000 5 N 5.422781 3.916800 5.538735 2.805777 0.000000 6 N 5.875169 5.210238 6.189105 3.065659 1.347844 7 N 7.611291 5.392329 5.444104 4.367911 2.189211 8 N 2.554530 5.226129 7.428169 2.772409 4.306235 9 N 9.348537 12.634296 13.168782 9.007100 10.025974 10 C 7.164605 5.888384 6.085655 3.978587 2.076536 11 C 6.596585 4.084506 5.052938 3.695513 1.347943 12 C 4.077580 3.013878 5.791301 2.418210 1.439193 13 C 4.024881 2.879981 4.873375 1.398299 2.478041 14 C 2.843207 2.987577 5.884654 2.433078 3.831969 15 C 3.720673 3.814938 5.626805 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938069 4.229669 17 C 1.715597 6.278314 9.534986 4.988519 5.865298 18 C 2.543125 6.299273 8.794430 4.084575 5.260351 19 C 8.189819 11.518079 12.267763 7.973484 9.028473 20 C 3.982412 7.579580 9.494215 4.756223 5.943142 21 C 4.703172 8.664353 10.843543 6.081396 6.940767 22 C 6.076482 9.888133 11.639468 6.962820 7.835163 23 C 6.764798 10.159779 11.227506 6.761015 7.865682 24 C 6.291202 9.254635 9.928263 5.596543 6.996541 25 C 4.975423 7.937375 8.991588 4.461708 5.984680 26 C 5.246049 2.374826 3.619987 2.348882 3.001179 27 C 6.417183 3.624639 2.345338 2.637188 3.612154 28 C 7.585799 4.080052 1.338132 4.022623 4.629540 29 C 7.818351 3.615857 2.346952 4.932884 5.117167 30 C 6.893057 2.343498 3.604925 4.785202 4.703480 31 C 5.569078 1.354863 4.063583 3.674889 3.686218 32 H 7.937955 6.962790 6.750970 4.709397 3.118294 33 H 6.803119 3.489848 4.763437 4.164101 2.137323 34 H 4.155321 4.775575 5.736690 0.973682 3.115683 35 H 2.840153 2.258888 6.215948 3.351961 4.126041 36 H 2.453374 7.187440 10.614179 6.052209 6.790022 37 H 4.428950 8.670669 11.367354 6.587791 7.206772 38 H 6.778183 10.749921 12.685363 7.987551 8.689630 39 H 7.116376 9.699376 9.771929 5.778063 7.315178 40 H 4.911494 7.319240 7.985806 3.600232 5.480259 41 H 6.564641 4.511351 2.593063 2.236708 3.702405 42 H 8.854143 4.505729 2.586262 5.975898 6.082609 43 H 7.323767 2.552230 4.506329 5.753574 5.442459 44 H 4.157466 2.306816 6.090331 3.354826 2.077632 45 H 3.481530 3.826031 6.745256 2.735478 2.035654 46 H 4.211263 4.651135 5.515685 2.569161 5.112913 47 H 3.483164 4.396323 6.601540 3.912429 5.936567 48 H 4.615689 3.492192 4.898575 3.310915 5.229914 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340955 6.321050 0.000000 9 N 8.993302 11.022450 7.623165 0.000000 10 C 1.320533 1.357555 5.615743 9.702966 0.000000 11 C 2.204910 1.317445 5.583159 11.157950 2.082320 12 C 2.418121 3.593573 3.333818 9.964101 3.456341 13 C 3.285339 4.348503 2.954339 9.976353 4.247251 14 C 4.581776 5.849127 2.474951 10.037627 5.682158 15 C 5.693209 6.839943 3.174218 10.358636 6.702281 16 C 4.650547 6.370740 1.302456 8.884079 5.912358 17 C 5.929093 7.971748 2.304212 7.761580 7.247757 18 C 5.119839 7.256058 1.376535 6.859498 6.414671 19 C 8.059084 10.155993 6.478415 1.161681 8.859244 20 C 5.473974 7.709487 2.456998 5.391649 6.673747 21 C 6.385310 8.648239 3.727503 4.830126 7.546615 22 C 7.093662 9.338974 4.870022 3.507949 8.134688 23 C 7.006551 9.182980 5.080942 2.591387 7.935499 24 C 6.179680 8.297541 4.239229 3.512033 7.101415 25 C 5.359483 7.519666 2.858686 4.834256 6.427764 26 C 4.036585 4.305297 4.417424 11.320614 4.632348 27 C 4.396467 4.328268 5.191059 11.506941 4.711962 28 C 5.485405 4.904420 6.542945 12.825822 5.567680 29 C 6.184080 5.421975 7.205719 13.902161 6.274209 30 C 5.934265 5.399181 6.674550 13.757631 6.213864 31 C 4.929879 4.865874 5.341757 12.530823 5.446223 32 H 2.098705 2.148564 6.224012 9.357262 1.081327 33 H 3.232983 2.146807 6.088805 12.119019 3.143459 34 H 3.106954 4.826344 1.961940 8.135969 4.195036 35 H 5.080125 6.129907 3.319105 10.934096 6.133264 36 H 6.794892 8.868314 3.346602 7.716494 8.101840 37 H 6.768202 9.004326 4.069459 5.634597 7.966490 38 H 7.929004 10.162293 5.831147 3.484724 8.942204 39 H 6.435926 8.413596 4.879566 3.492869 7.219961 40 H 4.950872 6.986089 2.505175 5.651429 5.987459 41 H 4.163710 4.335482 4.943162 10.708588 4.467754 42 H 7.129574 6.141997 8.281595 14.906462 7.096970 43 H 6.733335 6.106693 7.428067 14.660747 7.000876 44 H 3.250877 3.984206 4.059848 10.900728 4.122419 45 H 2.487657 4.185904 2.716068 9.138230 3.728528 46 H 5.559362 6.814839 2.986333 9.628149 6.538363 47 H 6.593630 7.846259 3.479755 10.549798 7.670558 48 H 6.047744 6.848019 4.177153 11.314934 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549807 1.531563 0.000000 16 C 5.411929 2.954074 2.511769 1.501186 2.480220 17 C 7.171025 4.752179 4.800035 3.910668 4.681099 18 C 6.593316 4.336874 4.250168 3.666146 4.352801 19 C 10.202781 8.888151 8.893331 8.907448 9.258995 20 C 7.271324 5.300897 5.255673 4.925311 5.481085 21 C 8.272329 6.345569 6.501998 6.139202 6.773107 22 C 9.127257 7.416865 7.563702 7.334289 7.885265 23 C 9.096408 7.600748 7.594306 7.530712 7.930757 24 C 8.191759 6.751604 6.558812 6.582097 6.864920 25 C 7.234103 5.558562 5.305967 5.221481 5.556752 26 C 3.230167 2.504412 1.521249 2.531926 2.999771 27 C 3.569420 3.558452 2.528498 3.625197 3.677370 28 C 4.230512 4.694243 3.802969 4.775324 4.685272 29 C 4.586145 5.051943 4.343663 5.125007 5.128706 30 C 4.320976 4.372153 3.842951 4.418888 4.665599 31 C 3.655456 3.097690 2.557469 3.116085 3.629440 32 H 3.125897 4.441732 5.175451 6.581345 7.545501 33 H 1.081482 2.862226 3.513114 4.834738 5.836062 34 H 4.224108 2.612099 1.920590 2.522133 3.114204 35 H 4.919235 2.756661 2.168322 1.093923 2.157348 36 H 8.097519 5.711075 5.859853 4.948265 5.682668 37 H 8.542756 6.506219 6.797157 6.307360 7.053592 38 H 9.975638 8.282292 8.528558 8.268696 8.867394 39 H 8.417513 7.205630 6.898344 7.057238 7.205221 40 H 6.667113 5.065688 4.582026 4.589945 4.777637 41 H 3.818482 3.793143 2.718167 3.868246 3.826079 42 H 5.414334 6.097512 5.427263 6.178236 6.098916 43 H 5.003246 5.053274 4.690700 5.090461 5.379729 44 H 2.758366 1.091994 2.186480 2.829826 4.238527 45 H 3.312803 1.091705 2.178380 2.733833 4.167888 46 H 5.954833 4.192833 2.758015 2.160460 1.092079 47 H 6.793760 4.714334 3.506118 2.173488 1.093150 48 H 5.798508 4.234339 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731674 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229979 0.000000 21 C 4.719338 3.032381 2.501762 3.717439 1.401130 22 C 5.973002 4.409442 3.771987 2.451850 2.422367 23 C 6.318626 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481839 3.719789 1.400701 26 C 3.852795 6.226897 5.739581 10.265868 6.742930 27 C 4.873268 7.233879 6.554316 10.517451 7.367861 28 C 6.129253 8.526843 7.908904 11.856993 8.750577 29 C 6.570031 8.971563 8.541871 12.893604 9.534153 30 C 5.856054 8.187007 7.939919 12.698218 9.067045 31 C 4.508418 6.820099 6.580716 11.450624 7.731522 32 H 6.688318 7.830238 6.908320 8.609351 6.949232 33 H 5.700579 7.607696 7.159497 11.135426 7.986562 34 H 2.483600 4.219909 3.197894 7.076821 3.786501 35 H 2.118834 4.259067 4.327727 9.790428 5.694044 36 H 3.491324 1.080408 2.211997 6.608843 2.937749 37 H 4.827948 2.745140 2.728080 4.583870 2.160437 38 H 6.864515 5.076599 4.648538 2.669478 3.407051 39 H 6.172371 5.881476 4.629477 2.673092 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148631 41 H 4.897256 7.141837 6.286034 9.762342 6.913257 42 H 7.636816 10.040791 9.621040 13.913822 10.607294 43 H 6.494982 8.736937 8.632565 13.583264 9.834331 44 H 3.382128 5.117597 4.973203 9.809816 6.076312 45 H 2.537410 3.880350 3.478099 8.047418 4.408007 46 H 2.758993 4.803003 4.190967 8.565586 5.084137 47 H 2.698370 4.505260 4.412779 9.441878 5.596097 48 H 3.433132 5.713484 5.405731 10.231507 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050684 9.006028 7.897739 6.689872 27 C 8.695212 9.599924 9.356591 8.136446 7.054969 28 C 10.079026 10.984783 10.719857 9.480498 8.422926 29 C 10.824659 11.830407 11.693699 10.510579 9.371495 30 C 10.292296 11.397807 11.423673 10.334731 9.106935 31 C 8.933771 10.062862 10.147772 9.108593 7.848821 32 H 7.726421 8.140416 7.832498 7.055582 6.582480 33 H 9.019323 9.958281 9.980335 9.054447 8.016780 34 H 5.113311 5.994104 5.829337 4.705883 3.525509 35 H 6.797087 8.064157 8.390532 7.529035 6.155323 36 H 2.933261 4.254304 5.276106 5.284500 4.287111 37 H 1.085476 2.134140 3.389801 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084336 41 H 8.258642 9.048280 8.672594 7.399974 6.420435 42 H 11.903660 12.898408 12.733809 11.531282 10.414142 43 H 11.011564 12.169541 12.280092 11.238598 9.978209 44 H 7.040246 8.188953 8.494813 7.714693 6.486226 45 H 5.352210 6.446487 6.739385 6.015275 4.828169 46 H 6.441300 7.424576 7.300431 6.139732 4.911870 47 H 6.796930 7.949379 8.099240 7.128081 5.817975 48 H 7.831939 8.930475 8.926180 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560069 6.390666 7.185701 7.225728 33 H 3.025403 3.438824 3.827259 3.878874 3.505775 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031458 4.988179 5.038061 4.081651 36 H 7.280635 8.309340 9.596968 10.010466 9.180829 37 H 8.314900 9.137466 10.505995 11.136367 10.479786 38 H 10.029709 10.623278 12.008914 12.824316 12.346043 39 H 8.121697 8.175728 9.467920 10.592326 10.558340 40 H 5.868451 6.119165 7.467275 8.466213 8.293084 41 H 2.144729 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877116 4.928622 4.004477 45 H 3.453037 4.474035 5.692958 6.109526 5.407955 46 H 3.322215 3.670073 4.771215 5.480189 5.254130 47 H 4.008764 4.737807 5.665791 5.992550 5.434386 48 H 2.662390 3.192075 3.949806 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490667 0.000000 33 H 3.052308 4.158300 0.000000 34 H 4.430691 4.822242 4.808070 0.000000 35 H 2.807474 7.106732 4.793400 3.518988 0.000000 36 H 7.816812 8.631837 8.543864 5.258361 5.204848 37 H 9.100181 8.215366 9.227721 5.649259 6.812178 38 H 10.996801 8.904226 10.812701 7.019757 8.936637 39 H 9.407896 7.081192 9.301156 4.984527 8.066284 40 H 7.091782 6.215263 7.405706 2.731317 5.606509 41 H 3.368342 5.172687 3.973059 3.164632 4.516601 42 H 3.389503 7.965416 4.643300 6.927122 6.047157 43 H 2.133472 8.032119 4.069580 6.551269 4.550155 44 H 2.775165 5.156290 2.734512 3.611920 2.594812 45 H 4.087953 4.572745 3.812817 2.518249 3.038813 46 H 4.258878 7.272835 6.122211 2.676365 3.059560 47 H 4.440079 8.507066 6.783139 3.933830 2.523644 48 H 3.086975 7.800564 5.644989 3.769885 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299334 4.955672 4.297980 0.000000 40 H 4.754573 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812497 10.093441 7.335945 5.439476 42 H 11.075726 12.220309 13.896825 11.572383 9.489727 43 H 9.680617 11.114271 13.085597 11.515846 9.207503 44 H 6.009828 7.058661 8.999942 8.225969 6.039461 45 H 4.786957 5.462733 7.270662 6.585700 4.512066 46 H 5.816196 6.879729 8.452524 6.364843 4.026447 47 H 5.399149 6.987036 8.883126 7.543842 5.152054 48 H 6.713362 8.115236 9.923417 8.071545 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925576 4.483947 0.000000 45 H 4.548285 7.165856 6.054861 1.776249 0.000000 46 H 3.505815 6.443058 6.090454 4.754890 4.373845 47 H 4.904111 6.914501 6.016786 4.936837 4.823160 48 H 3.546360 5.176251 4.590452 4.427820 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5090467943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4716313965 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000005 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000729 -0.000000666 2 9 0.000000298 -0.000000435 -0.000000463 3 9 0.000000912 0.000000789 0.000000293 4 8 0.000000438 0.000000190 0.000000166 5 7 -0.000000295 0.000000514 0.000000212 6 7 -0.000000659 0.000000446 0.000000572 7 7 -0.000000951 0.000000700 0.000000868 8 7 -0.000000249 -0.000000325 -0.000000554 9 7 -0.000000298 0.000000637 0.000000251 10 6 -0.000000555 0.000000435 0.000000677 11 6 -0.000000841 0.000000096 0.000000259 12 6 -0.000000363 -0.000000056 0.000000018 13 6 -0.000000299 -0.000000238 -0.000000284 14 6 0.000000118 -0.000000462 -0.000000154 15 6 0.000000646 -0.000000271 -0.000000424 16 6 0.000000374 -0.000000538 -0.000000115 17 6 -0.000000137 -0.000000864 -0.000000702 18 6 0.000000082 -0.000000126 -0.000000196 19 6 -0.000000020 -0.000000540 0.000000411 20 6 0.000000057 -0.000000185 -0.000000539 21 6 -0.000000509 -0.000000493 -0.000000221 22 6 -0.000000148 -0.000000313 -0.000000039 23 6 -0.000000105 0.000000269 -0.000000178 24 6 -0.000000099 0.000000264 0.000000151 25 6 0.000000281 0.000000063 -0.000000066 26 6 0.000000220 0.000000502 -0.000000145 27 6 0.000000269 0.000000459 0.000000459 28 6 0.000000590 0.000000517 0.000000275 29 6 0.000000340 0.000000496 0.000000111 30 6 0.000000161 0.000000022 0.000000265 31 6 0.000000023 -0.000000050 0.000000019 32 1 -0.000000624 0.000000766 0.000000974 33 1 -0.000000470 0.000000268 0.000000523 34 1 0.000000057 0.000000263 0.000000061 35 1 0.000000236 -0.000000449 -0.000000424 36 1 -0.000000409 -0.000001043 -0.000000470 37 1 -0.000000663 -0.000000645 -0.000000327 38 1 -0.000000599 -0.000000372 0.000000018 39 1 0.000000139 0.000000434 0.000000267 40 1 0.000000161 0.000000077 0.000000219 41 1 0.000000576 0.000000561 0.000000295 42 1 0.000000629 0.000000472 0.000000077 43 1 0.000000253 -0.000000122 -0.000000157 44 1 -0.000000476 -0.000000234 -0.000000041 45 1 -0.000000467 -0.000000220 -0.000000036 46 1 0.000000740 0.000000004 -0.000000359 47 1 0.000000915 -0.000000331 -0.000000587 48 1 0.000000814 -0.000000202 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001043 RMS 0.000000436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000091 Search for a local minimum. Step number 111 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= -6.14D-11 DEPred=-4.64D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00206 0.00253 0.00294 0.00342 0.00418 Eigenvalues --- 0.00734 0.00859 0.01042 0.01473 0.01507 Eigenvalues --- 0.01714 0.01874 0.01997 0.02029 0.02088 Eigenvalues --- 0.02110 0.02139 0.02142 0.02182 0.02193 Eigenvalues --- 0.02210 0.02214 0.02233 0.02236 0.02262 Eigenvalues --- 0.02286 0.02340 0.02414 0.02447 0.02525 Eigenvalues --- 0.02629 0.03543 0.03607 0.04475 0.04611 Eigenvalues --- 0.04895 0.04950 0.05242 0.05375 0.05596 Eigenvalues --- 0.05623 0.05744 0.05816 0.06987 0.07106 Eigenvalues --- 0.07652 0.08045 0.08651 0.09338 0.11590 Eigenvalues --- 0.12887 0.14333 0.14520 0.14866 0.15108 Eigenvalues --- 0.15525 0.15573 0.15725 0.15796 0.15888 Eigenvalues --- 0.15953 0.15979 0.16015 0.17090 0.18412 Eigenvalues --- 0.18668 0.19166 0.19409 0.20241 0.21124 Eigenvalues --- 0.22042 0.22288 0.22415 0.22631 0.22934 Eigenvalues --- 0.23374 0.23485 0.23786 0.24081 0.24777 Eigenvalues --- 0.24880 0.24978 0.25447 0.26275 0.27500 Eigenvalues --- 0.27618 0.29132 0.29778 0.30613 0.31450 Eigenvalues --- 0.33319 0.33679 0.34017 0.34307 0.34493 Eigenvalues --- 0.34589 0.34667 0.34996 0.35232 0.35396 Eigenvalues --- 0.35513 0.35558 0.35599 0.35904 0.35968 Eigenvalues --- 0.36158 0.36271 0.36877 0.37357 0.37788 Eigenvalues --- 0.38450 0.39398 0.40601 0.42039 0.42479 Eigenvalues --- 0.43369 0.44033 0.44777 0.45417 0.46072 Eigenvalues --- 0.46424 0.47117 0.47236 0.47900 0.47910 Eigenvalues --- 0.48582 0.49526 0.50976 0.52136 0.52747 Eigenvalues --- 0.53289 0.53756 0.55188 0.58017 0.61102 Eigenvalues --- 0.62462 0.65234 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-9.34959276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05765973D-03 Quartic linear search produced a step of -0.08790. Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 -0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A25 1.90543 0.00000 -0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90900 0.00000 -0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 -0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 -0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 -0.00000 -0.00001 -0.00001 3.14457 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 -0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 -0.00000 -0.00000 1.17169 D6 -0.94570 0.00000 0.00000 -0.00000 -0.00000 -0.94570 D7 -3.04305 -0.00000 0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 -0.00000 -0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 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0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 -0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 -0.00000 -0.00000 -0.00000 0.01954 D103 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 -0.00000 0.00000 0.00000 3.12784 D105 -0.02520 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 -0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 -0.00000 0.00000 -0.00000 0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.710143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932659 6.655189 2 9 0 -2.048455 10.786327 2.831786 3 9 0 2.369579 9.510060 -0.033309 4 8 0 1.063261 8.401866 4.432469 5 7 0 1.116159 11.122831 5.115054 6 7 0 2.082060 10.826788 6.007286 7 7 0 2.796601 12.409251 4.554805 8 7 0 -0.504009 7.371628 6.474171 9 7 0 3.790337 4.335408 11.992562 10 6 0 3.063911 11.625411 5.630489 11 6 0 1.562600 12.059142 4.254263 12 6 0 -0.124547 10.393504 5.118205 13 6 0 -0.076255 9.167879 4.167952 14 6 0 -1.366544 8.305735 4.350764 15 6 0 -1.345542 7.084251 3.427064 16 6 0 -1.491308 7.859256 5.778577 17 6 0 -2.204453 7.262027 8.025258 18 6 0 -0.879870 7.033828 7.754589 19 6 0 3.001856 4.798003 11.275759 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119567 6.404962 10.053563 22 6 0 0.820878 5.856419 10.908800 23 6 0 2.028330 5.364751 10.395355 24 6 0 2.278109 5.434445 9.019404 25 6 0 1.328995 5.981832 8.171420 26 6 0 0.036604 9.654009 2.730893 27 6 0 1.163758 9.344266 1.971465 28 6 0 1.277952 9.821955 0.674976 29 6 0 0.301308 10.612548 0.089008 30 6 0 -0.827808 10.929827 0.836439 31 6 0 -0.939405 10.449649 2.130139 32 1 0 4.007945 11.647159 6.157363 33 1 0 0.960235 12.445480 3.443398 34 1 0 0.944310 8.018630 5.319620 35 1 0 -2.230678 8.930537 4.106707 36 1 0 -2.751814 7.052565 8.932895 37 1 0 -1.038886 6.806138 10.468495 38 1 0 0.634308 5.812742 11.976570 39 1 0 3.215035 5.056885 8.623786 40 1 0 1.516976 6.032238 7.104693 41 1 0 1.949467 8.739795 2.406808 42 1 0 0.429791 10.968735 -0.926753 43 1 0 -1.624431 11.544380 0.431903 44 1 0 -0.941871 11.060915 4.837145 45 1 0 -0.279916 10.058414 6.145529 46 1 0 -0.449787 6.490511 3.621307 47 1 0 -2.227582 6.459935 3.592027 48 1 0 -1.333185 7.398118 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714635 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422763 3.916801 5.538749 2.805774 0.000000 6 N 5.875148 5.210239 6.189122 3.065655 1.347844 7 N 7.611272 5.392333 5.444120 4.367902 2.189211 8 N 2.554530 5.226132 7.428169 2.772413 4.306235 9 N 9.348537 12.634305 13.168795 9.007110 10.025989 10 C 7.164585 5.888386 6.085673 3.978579 2.076536 11 C 6.596568 4.084509 5.052951 3.695506 1.347943 12 C 4.077564 3.013876 5.791307 2.418210 1.439193 13 C 4.024875 2.879980 4.873376 1.398299 2.478041 14 C 2.843207 2.987580 5.884651 2.433078 3.831969 15 C 3.720681 3.814946 5.626799 2.923916 5.021893 16 C 1.737434 4.190672 7.170051 2.938070 4.229664 17 C 1.715597 6.278310 9.534985 4.988519 5.865284 18 C 2.543125 6.299272 8.794430 4.084576 5.260344 19 C 8.189819 11.518088 12.267774 7.973494 9.028487 20 C 3.982412 7.579582 9.494218 4.756227 5.943140 21 C 4.703172 8.664354 10.843545 6.081398 6.940761 22 C 6.076482 9.888136 11.639473 6.962824 7.835163 23 C 6.764797 10.159785 11.227514 6.761023 7.865692 24 C 6.291201 9.254643 9.928274 5.596554 6.996557 25 C 4.975423 7.937382 8.991595 4.461719 5.984692 26 C 5.246044 2.374825 3.619987 2.348882 3.001183 27 C 6.417179 3.624639 2.345338 2.637188 3.612162 28 C 7.585794 4.080052 1.338132 4.022623 4.629551 29 C 7.818346 3.615856 2.346953 4.932884 5.117178 30 C 6.893051 2.343497 3.604925 4.785202 4.703488 31 C 5.569072 1.354863 4.063583 3.674889 3.686222 32 H 7.937934 6.962793 6.750989 4.709390 3.118294 33 H 6.803106 3.489853 4.763448 4.164095 2.137323 34 H 4.155320 4.775574 5.736689 0.973682 3.115677 35 H 2.840152 2.258891 6.215943 3.351961 4.126043 36 H 2.453374 7.187435 10.614177 6.052209 6.790006 37 H 4.428949 8.670667 11.367354 6.587791 7.206760 38 H 6.778183 10.749923 12.685367 7.987554 8.689627 39 H 7.116375 9.699387 9.771943 5.778077 7.315202 40 H 4.911493 7.319248 7.985816 3.600247 5.480278 41 H 6.564638 4.511351 2.593063 2.236708 3.702413 42 H 8.854138 4.505729 2.586262 5.975898 6.082621 43 H 7.323760 2.552230 4.506329 5.753574 5.442467 44 H 4.157452 2.306814 6.090335 3.354826 2.077632 45 H 3.481509 3.826027 6.745262 2.735480 2.035654 46 H 4.211273 4.651141 5.515679 2.569158 5.112910 47 H 3.483178 4.396331 6.601532 3.912427 5.936565 48 H 4.615696 3.492202 4.898566 3.310912 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340951 6.321047 0.000000 9 N 8.993317 11.022463 7.623167 0.000000 10 C 1.320533 1.357555 5.615739 9.702980 0.000000 11 C 2.204910 1.317445 5.583158 11.157964 2.082320 12 C 2.418122 3.593573 3.333822 9.964117 3.456341 13 C 3.285339 4.348500 2.954342 9.976364 4.247249 14 C 4.581773 5.849125 2.474950 10.037629 5.682155 15 C 5.693205 6.839940 3.174212 10.358627 6.702276 16 C 4.650538 6.370733 1.302456 8.884081 5.912349 17 C 5.929074 7.971732 2.304212 7.761579 7.247738 18 C 5.119828 7.256048 1.376536 6.859498 6.414659 19 C 8.059099 10.156006 6.478417 1.161681 8.859257 20 C 5.473969 7.709481 2.456998 5.391649 6.673740 21 C 6.385300 8.648229 3.727504 4.830126 7.546602 22 C 7.093658 9.338969 4.870023 3.507948 8.134681 23 C 7.006560 9.182987 5.080943 2.591387 7.935505 24 C 6.179697 8.297554 4.239230 3.512034 7.101429 25 C 5.359494 7.519673 2.858687 4.834257 6.427771 26 C 4.036589 4.305299 4.417427 11.320625 4.632351 27 C 4.396476 4.328274 5.191061 11.506953 4.711970 28 C 5.485417 4.904434 6.542946 12.825835 5.567693 29 C 6.184092 5.421990 7.205721 13.902173 6.274224 30 C 5.934274 5.399193 6.674552 13.757642 6.213874 31 C 4.929884 4.865880 5.341760 12.530834 5.446229 32 H 2.098706 2.148565 6.224007 9.357275 1.081327 33 H 3.232983 2.146807 6.088806 12.119033 3.143459 34 H 3.106945 4.826332 1.961945 8.135979 4.195023 35 H 5.080125 6.129909 3.319106 10.934099 6.133264 36 H 6.794871 8.868295 3.346603 7.716492 8.101819 37 H 6.768184 9.004309 4.069459 5.634597 7.966470 38 H 7.928997 10.162285 5.831148 3.484723 8.942194 39 H 6.435953 8.413619 4.879567 3.492871 7.219987 40 H 4.950891 6.986105 2.505176 5.651430 5.987476 41 H 4.163720 4.335486 4.943164 10.708600 4.467761 42 H 7.129589 6.142016 8.281596 14.906475 7.096988 43 H 6.733343 6.106706 7.428069 14.660758 7.000887 44 H 3.250878 3.984207 4.059854 10.900745 4.122420 45 H 2.487658 4.185905 2.716071 9.138247 3.728529 46 H 5.559355 6.814832 2.986326 9.628137 6.538355 47 H 6.593625 7.846256 3.479747 10.549784 7.670552 48 H 6.047742 6.848019 4.177148 11.314925 6.911485 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411924 2.954071 2.511768 1.501186 2.480221 17 C 7.171011 4.752169 4.800032 3.910668 4.681102 18 C 6.593309 4.336871 4.250169 3.666145 4.352799 19 C 10.202794 8.888166 8.893340 8.907450 9.258986 20 C 7.271321 5.300900 5.255676 4.925310 5.481080 21 C 8.272322 6.345569 6.502000 6.139202 6.773104 22 C 9.127256 7.416870 7.563706 7.334289 7.885260 23 C 9.096416 7.600759 7.594314 7.530713 7.930748 24 C 8.191773 6.751620 6.558822 6.582097 6.864909 25 C 7.234113 5.558574 5.305975 5.221481 5.556743 26 C 3.230168 2.504413 1.521249 2.531927 2.999773 27 C 3.569425 3.558455 2.528498 3.625196 3.677367 28 C 4.230523 4.694247 3.802969 4.775322 4.685268 29 C 4.586158 5.051946 4.343663 5.125006 5.128705 30 C 4.320986 4.372155 3.842951 4.418889 4.665602 31 C 3.655461 3.097691 2.557469 3.116087 3.629445 32 H 3.125897 4.441733 5.175450 6.581341 7.545495 33 H 1.081481 2.862226 3.513112 4.834740 5.836065 34 H 4.224098 2.612097 1.920590 2.522134 3.114202 35 H 4.919238 2.756663 2.168321 1.093923 2.157348 36 H 8.097504 5.711065 5.859850 4.948265 5.682673 37 H 8.542744 6.506214 6.797156 6.307360 7.053590 38 H 9.975633 8.282295 8.528561 8.268696 8.867389 39 H 8.417535 7.205651 6.898357 7.057239 7.205207 40 H 6.667129 5.065705 4.582038 4.589946 4.777625 41 H 3.818485 3.793147 2.718168 3.868243 3.826073 42 H 5.414349 6.097516 5.427263 6.178234 6.098914 43 H 5.003257 5.053276 4.690700 5.090462 5.379732 44 H 2.758366 1.091995 2.186480 2.829829 4.238530 45 H 3.312803 1.091704 2.178380 2.733830 4.167884 46 H 5.954829 4.192831 2.758014 2.160460 1.092078 47 H 6.793759 4.714334 3.506117 2.173487 1.093150 48 H 5.798509 4.234340 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852795 6.226895 5.739582 10.265878 6.742933 27 C 4.873267 7.233877 6.554316 10.517462 7.367864 28 C 6.129252 8.526841 7.908904 11.857004 8.750580 29 C 6.570030 8.971561 8.541871 12.893615 9.534156 30 C 5.856054 8.187003 7.939919 12.698228 9.067047 31 C 4.508418 6.820096 6.580716 11.450634 7.731525 32 H 6.688308 7.830217 6.908306 8.609363 6.949223 33 H 5.700576 7.607685 7.159492 11.135439 7.986561 34 H 2.483601 4.219909 3.197896 7.076830 3.786506 35 H 2.118834 4.259067 4.327728 9.790431 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827947 2.745139 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897255 7.141837 6.286035 9.762353 6.913260 42 H 7.636814 10.040788 9.621039 13.913833 10.607296 43 H 6.494981 8.736934 8.632565 13.583275 9.834333 44 H 3.382128 5.117590 4.973203 9.809832 6.076317 45 H 2.537404 3.880336 3.478094 8.047435 4.408010 46 H 2.758993 4.803007 4.190964 8.565574 5.084131 47 H 2.698370 4.505266 4.412777 9.441863 5.596089 48 H 3.433132 5.713487 5.405729 10.231499 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006036 7.897749 6.689880 27 C 8.695214 9.599928 9.356599 8.136457 7.054977 28 C 10.079027 10.984787 10.719865 9.480508 8.422934 29 C 10.824661 11.830411 11.693707 10.510589 9.371502 30 C 10.292297 11.397811 11.423680 10.334740 9.106942 31 C 8.933772 10.062865 10.147780 9.108603 7.848828 32 H 7.726406 8.140407 7.832503 7.055596 6.582486 33 H 9.019318 9.958282 9.980343 9.054460 8.016790 34 H 5.113313 5.994108 5.829345 4.705894 3.525520 35 H 6.797088 8.064159 8.390534 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258644 9.048284 8.672602 7.399985 6.420443 42 H 11.903661 12.898413 12.733817 11.531292 10.414150 43 H 11.011565 12.169545 12.280100 11.238608 9.978216 44 H 7.040249 8.188960 8.494826 7.714709 6.486240 45 H 5.352210 6.446493 6.739399 6.015293 4.828183 46 H 6.441295 7.424569 7.300420 6.139718 4.911858 47 H 6.796925 7.949371 8.099227 7.128064 5.817960 48 H 7.831936 8.930469 8.926172 7.808716 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560077 6.390681 7.185716 7.225739 33 H 3.025404 3.438828 3.827269 3.878887 3.505786 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748971 4.031455 4.988175 5.038058 4.081649 36 H 7.280633 8.309338 9.596966 10.010463 9.180825 37 H 8.314899 9.137465 10.505994 11.136366 10.479784 38 H 10.029712 10.623281 12.008917 12.824319 12.346046 39 H 8.121710 8.175742 9.467934 10.592339 10.558353 40 H 5.868463 6.119177 7.467285 8.466223 8.293093 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928624 4.004478 45 H 3.453038 4.474038 5.692962 6.109528 5.407955 46 H 3.322218 3.670071 4.771212 5.480189 5.254133 47 H 4.008766 4.737803 5.665787 5.992548 5.434388 48 H 2.662392 3.192070 3.949801 4.272452 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822230 4.808062 0.000000 35 H 2.807474 7.106732 4.793405 3.518988 0.000000 36 H 7.816809 8.631814 8.543852 5.258362 5.204848 37 H 9.100179 8.215343 9.227711 5.649259 6.812179 38 H 10.996803 8.904213 10.812699 7.019760 8.936639 39 H 9.407908 7.081219 9.301177 4.984541 8.066286 40 H 7.091792 6.215279 7.405721 2.731334 5.606511 41 H 3.368342 5.172694 3.973060 3.164632 4.516597 42 H 3.389504 7.965435 4.643315 6.927122 6.047154 43 H 2.133472 8.032131 4.069592 6.551269 4.550153 44 H 2.775164 5.156291 2.734512 3.611919 2.594817 45 H 4.087952 4.572746 3.812816 2.518249 3.038811 46 H 4.258882 7.272824 6.122211 2.676363 3.059560 47 H 4.440083 8.507058 6.783142 3.933828 2.523644 48 H 3.086981 7.800560 5.644994 3.769882 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299332 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812496 10.093445 7.335960 5.439489 42 H 11.075724 12.220308 13.896828 11.572396 9.489737 43 H 9.680612 11.114270 13.085599 11.515858 9.207512 44 H 6.009819 7.058658 8.999947 8.225990 6.039478 45 H 4.786942 5.462726 7.270665 6.585723 4.512085 46 H 5.816202 6.879727 8.452518 6.364826 4.026432 47 H 5.399157 6.987036 8.883120 7.543821 5.152035 48 H 6.713367 8.115235 9.923413 8.071533 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925578 4.483947 0.000000 45 H 4.548290 7.165860 6.054860 1.776249 0.000000 46 H 3.505810 6.443058 6.090458 4.754892 4.373841 47 H 4.904105 6.914498 6.016790 4.936840 4.823155 48 H 3.546351 5.176248 4.590458 4.427824 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088232985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714079092 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000016 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000000894 -0.000000623 2 9 -0.000000054 -0.000000308 -0.000000218 3 9 0.000000723 0.000000864 0.000000455 4 8 0.000000225 0.000000283 0.000000157 5 7 -0.000000537 0.000000174 0.000000175 6 7 -0.000000595 0.000000268 0.000000561 7 7 -0.000000765 0.000000594 0.000000668 8 7 0.000000067 -0.000000310 -0.000000160 9 7 -0.000000136 0.000000245 0.000000359 10 6 -0.000000716 0.000000677 0.000000694 11 6 -0.000000538 0.000000425 0.000000550 12 6 -0.000000365 -0.000000052 0.000000036 13 6 0.000000107 0.000000035 -0.000000028 14 6 0.000000241 -0.000000280 -0.000000368 15 6 0.000000660 -0.000000232 -0.000000420 16 6 0.000000136 -0.000000386 -0.000000424 17 6 -0.000000075 -0.000000782 -0.000000556 18 6 -0.000000100 -0.000000408 -0.000000275 19 6 -0.000000201 0.000000196 0.000000258 20 6 -0.000000114 -0.000000274 -0.000000176 21 6 -0.000000366 -0.000000417 -0.000000341 22 6 -0.000000538 -0.000000223 -0.000000034 23 6 -0.000000115 0.000000003 0.000000073 24 6 0.000000082 0.000000187 -0.000000061 25 6 -0.000000018 0.000000054 0.000000016 26 6 0.000000237 0.000000081 -0.000000000 27 6 0.000000452 0.000000481 0.000000230 28 6 0.000000549 0.000000562 0.000000256 29 6 0.000000494 0.000000366 0.000000145 30 6 0.000000304 0.000000066 -0.000000058 31 6 0.000000169 -0.000000128 -0.000000102 32 1 -0.000000826 0.000000758 0.000000882 33 1 -0.000000512 0.000000266 0.000000404 34 1 0.000000125 0.000000106 0.000000094 35 1 0.000000146 -0.000000450 -0.000000392 36 1 -0.000000261 -0.000000927 -0.000000697 37 1 -0.000000462 -0.000000675 -0.000000356 38 1 -0.000000531 -0.000000418 -0.000000113 39 1 0.000000263 0.000000418 0.000000268 40 1 0.000000301 0.000000152 0.000000038 41 1 0.000000476 0.000000599 0.000000300 42 1 0.000000580 0.000000482 0.000000214 43 1 0.000000208 -0.000000074 -0.000000133 44 1 -0.000000452 -0.000000273 -0.000000039 45 1 -0.000000438 -0.000000183 -0.000000017 46 1 0.000000784 -0.000000033 -0.000000282 47 1 0.000000771 -0.000000468 -0.000000595 48 1 0.000000783 -0.000000146 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000927 RMS 0.000000409 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 0.000000029 Search for a local minimum. Step number 112 out of a maximum of 288 All quantities 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 25 26 30 31 35 36 38 39 40 41 44 45 46 47 48 49 51 52 53 54 55 56 59 60 61 62 63 64 66 67 68 69 72 73 75 76 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 109 110 111 112 DE= 2.05D-11 DEPred=-6.71D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00037 0.00212 0.00287 0.00403 Eigenvalues --- 0.00477 0.00535 0.00844 0.01266 0.01335 Eigenvalues --- 0.01484 0.01653 0.01878 0.01926 0.02027 Eigenvalues --- 0.02074 0.02133 0.02139 0.02170 0.02184 Eigenvalues --- 0.02197 0.02207 0.02216 0.02236 0.02243 Eigenvalues --- 0.02265 0.02290 0.02348 0.02423 0.02492 Eigenvalues --- 0.02613 0.03293 0.03462 0.03563 0.04338 Eigenvalues --- 0.04567 0.04846 0.05147 0.05250 0.05444 Eigenvalues --- 0.05604 0.05710 0.05977 0.06518 0.06884 Eigenvalues --- 0.07705 0.08063 0.08341 0.09375 0.11634 Eigenvalues --- 0.12906 0.13628 0.14356 0.14643 0.15019 Eigenvalues --- 0.15341 0.15569 0.15710 0.15764 0.15777 Eigenvalues --- 0.15950 0.15971 0.16012 0.16686 0.17049 Eigenvalues --- 0.17735 0.18884 0.19433 0.19739 0.20084 Eigenvalues --- 0.21048 0.21712 0.22077 0.22329 0.22601 Eigenvalues --- 0.23068 0.23426 0.23664 0.23988 0.24266 Eigenvalues --- 0.24690 0.24875 0.24956 0.26007 0.26449 Eigenvalues --- 0.27714 0.27757 0.28982 0.29879 0.30927 Eigenvalues --- 0.32038 0.33533 0.33773 0.34065 0.34362 Eigenvalues --- 0.34534 0.34660 0.34859 0.35188 0.35359 Eigenvalues --- 0.35389 0.35497 0.35595 0.35667 0.35817 Eigenvalues --- 0.36162 0.36386 0.36547 0.37237 0.37432 Eigenvalues --- 0.38457 0.39186 0.39648 0.41020 0.42240 Eigenvalues --- 0.43035 0.43680 0.45263 0.45834 0.46001 Eigenvalues --- 0.46355 0.46868 0.47280 0.47523 0.47924 Eigenvalues --- 0.48071 0.48970 0.50377 0.51781 0.52745 Eigenvalues --- 0.53295 0.53578 0.55009 0.57844 0.61122 Eigenvalues --- 0.61871 0.66851 1.26320 Eigenvalue 1 is 1.35D-05 Eigenvector: D63 D67 D65 D12 D64 1 0.26406 0.25850 0.24845 0.22822 0.21145 D52 D68 D66 D48 D9 1 0.21092 0.20590 0.19584 0.19281 -0.19057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.05727197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00001 0.00001 3.24202 R3 2.56032 0.00000 0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00001 0.00001 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00001 0.00001 2.71969 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00001 -0.00001 2.48960 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00001 0.00001 2.87475 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00001 -0.00001 2.77410 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00001 -0.00001 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00001 -0.00001 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 -0.00000 0.00000 0.00001 0.00001 2.10023 A5 2.26390 0.00000 0.00000 -0.00001 -0.00001 2.26389 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00001 -0.00001 1.95208 A16 1.91235 0.00000 0.00000 -0.00001 -0.00001 1.91235 A17 1.85490 -0.00000 0.00000 0.00001 0.00001 1.85491 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00001 0.00001 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-9.767057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989627 7.932522 6.655135 2 9 0 -2.048447 10.786399 2.831827 3 9 0 2.369476 9.509978 -0.033374 4 8 0 1.063252 8.401878 4.432461 5 7 0 1.116207 11.122799 5.115097 6 7 0 2.082114 10.826703 6.007312 7 7 0 2.796702 12.409140 4.554820 8 7 0 -0.504009 7.371655 6.474164 9 7 0 3.790346 4.335562 11.992634 10 6 0 3.063997 11.625277 5.630493 11 6 0 1.562681 12.059093 4.254304 12 6 0 -0.124528 10.393513 5.118235 13 6 0 -0.076259 9.167903 4.167960 14 6 0 -1.366551 8.305760 4.350763 15 6 0 -1.345543 7.084293 3.427041 16 6 0 -1.491316 7.859249 5.778563 17 6 0 -2.204482 7.261893 8.025206 18 6 0 -0.879878 7.033787 7.754561 19 6 0 3.001867 4.798125 11.275807 20 6 0 0.115772 6.469314 8.673824 21 6 0 -0.119620 6.404903 10.053534 22 6 0 0.820826 5.856394 10.908792 23 6 0 2.028335 5.364832 10.395379 24 6 0 2.278166 5.434594 9.019442 25 6 0 1.329043 5.981936 8.171438 26 6 0 0.036589 9.654044 2.730899 27 6 0 1.163708 9.344248 1.971440 28 6 0 1.277881 9.821922 0.674944 29 6 0 0.301250 10.612550 0.088999 30 6 0 -0.827837 10.929869 0.836460 31 6 0 -0.939417 10.449702 2.130163 32 1 0 4.008046 11.646973 6.157343 33 1 0 0.960321 12.445453 3.443447 34 1 0 0.944302 8.018640 5.319610 35 1 0 -2.230681 8.930568 4.106710 36 1 0 -2.751851 7.052368 8.932826 37 1 0 -1.038985 6.806001 10.468443 38 1 0 0.634215 5.812664 11.976554 39 1 0 3.215139 5.057121 8.623852 40 1 0 1.517064 6.032396 7.104723 41 1 0 1.949408 8.739749 2.406761 42 1 0 0.429717 10.968721 -0.926771 43 1 0 -1.624452 11.544441 0.431937 44 1 0 -0.941823 11.060960 4.837171 45 1 0 -0.279923 10.058417 6.145554 46 1 0 -0.449778 6.490562 3.621260 47 1 0 -2.227571 6.459963 3.592007 48 1 0 -1.333205 7.398176 2.380214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862933 0.000000 3 F 8.714615 5.418180 0.000000 4 O 4.646117 4.234458 4.783074 0.000000 5 N 5.422864 3.916825 5.538829 2.805745 0.000000 6 N 5.875246 5.210265 6.189202 3.065617 1.347849 7 N 7.611376 5.392352 5.444189 4.367833 2.189212 8 N 2.554529 5.226125 7.428149 2.772403 4.306186 9 N 9.348531 12.634285 13.168839 9.007118 10.025872 10 C 7.164684 5.888406 6.085741 3.978512 2.076536 11 C 6.596673 4.084536 5.053028 3.695455 1.347943 12 C 4.077662 3.013882 5.791353 2.418205 1.439198 13 C 4.024912 2.879984 4.873382 1.398299 2.478036 14 C 2.843205 2.987594 5.884616 2.433075 3.831971 15 C 3.720631 3.814963 5.626703 2.923901 5.021880 16 C 1.737436 4.190686 7.170023 2.938070 4.229672 17 C 1.715602 6.278349 9.534972 4.988533 5.865347 18 C 2.543129 6.299283 8.794417 4.084578 5.260337 19 C 8.189813 11.518068 12.267806 7.973497 9.028375 20 C 3.982409 7.579577 9.494216 4.756226 5.943091 21 C 4.703156 8.664349 10.843561 6.081411 6.940748 22 C 6.076468 9.888126 11.639502 6.962839 7.835124 23 C 6.764791 10.159767 11.227534 6.761023 7.865592 24 C 6.291203 9.254619 9.928272 5.596534 6.996409 25 C 4.975427 7.937364 8.991582 4.461695 5.984563 26 C 5.246070 2.374824 3.619989 2.348886 3.001203 27 C 6.417178 3.624639 2.345340 2.637191 3.612213 28 C 7.585786 4.080051 1.338134 4.022627 4.629620 29 C 7.818348 3.615855 2.346955 4.932888 5.117243 30 C 6.893069 2.343494 3.604928 4.785204 4.703538 31 C 5.569105 1.354860 4.063588 3.674893 3.686255 32 H 7.938033 6.962812 6.751047 4.709317 3.118296 33 H 6.803204 3.489875 4.763509 4.164042 2.137318 34 H 4.155339 4.775573 5.736693 0.973680 3.115635 35 H 2.840170 2.258903 6.215904 3.351958 4.126061 36 H 2.453382 7.187485 10.614169 6.052228 6.790090 37 H 4.428924 8.670667 11.367377 6.587814 7.206795 38 H 6.778165 10.749918 12.685411 7.987581 8.689617 39 H 7.116382 9.699356 9.771932 5.778043 7.315007 40 H 4.911504 7.319224 7.985775 3.600191 5.480100 41 H 6.564630 4.511352 2.593062 2.236714 3.702463 42 H 8.854136 4.505729 2.586262 5.975903 6.082695 43 H 7.323787 2.552229 4.506330 5.753576 5.442516 44 H 4.157598 2.306817 6.090358 3.354822 2.077632 45 H 3.481608 3.826019 6.745313 2.735494 2.035664 46 H 4.211232 4.651146 5.515562 2.569132 5.112874 47 H 3.483090 4.396363 6.601425 3.912405 5.936555 48 H 4.615648 3.492217 4.898466 3.310913 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263730 0.000000 8 N 4.340891 6.320983 0.000000 9 N 8.993166 11.022298 7.623178 0.000000 10 C 1.320533 1.357556 5.615670 9.702801 0.000000 11 C 2.204911 1.317442 5.583105 11.157830 2.082317 12 C 2.418135 3.593574 3.333792 9.964053 3.456348 13 C 3.285332 4.348469 2.954327 9.976355 4.247222 14 C 4.581768 5.849106 2.474947 10.037641 5.682135 15 C 5.693177 6.839889 3.174227 10.358680 6.702222 16 C 4.650539 6.370726 1.302453 8.884087 5.912341 17 C 5.929137 7.971798 2.304210 7.761562 7.247802 18 C 5.119813 7.256032 1.376535 6.859494 6.414639 19 C 8.058953 10.155850 6.478425 1.161682 8.859087 20 C 5.473904 7.709417 2.457001 5.391650 6.673668 21 C 6.385285 8.648217 3.727500 4.830125 7.546590 22 C 7.093612 9.338925 4.870024 3.507946 8.134634 23 C 7.006430 9.182853 5.080948 2.591389 7.935358 24 C 6.179499 8.297350 4.239239 3.512040 7.101202 25 C 5.359321 7.519501 2.858696 4.834262 6.427579 26 C 4.036605 4.305284 4.417417 11.320630 4.632343 27 C 4.396522 4.328289 5.191043 11.506976 4.711991 28 C 5.485483 4.904484 6.542927 12.825861 5.567744 29 C 6.184154 5.422046 7.205705 13.902190 6.274276 30 C 5.934321 5.399235 6.674538 13.757642 6.213913 31 C 4.929914 4.865896 5.341750 12.530829 5.446247 32 H 2.098706 2.148565 6.223934 9.357068 1.081328 33 H 3.232982 2.146803 6.088755 12.118909 3.143455 34 H 3.106890 4.826259 1.961935 8.135986 4.194948 35 H 5.080139 6.129914 3.319103 10.934105 6.133269 36 H 6.794957 8.868392 3.346603 7.716462 8.101912 37 H 6.768233 9.004365 4.069450 5.634595 7.966532 38 H 7.928988 10.162282 5.831149 3.484717 8.942192 39 H 6.435690 8.413340 4.879579 3.492879 7.219675 40 H 4.950653 6.985867 2.505186 5.651436 5.987208 41 H 4.163766 4.335492 4.943147 10.708635 4.467776 42 H 7.129662 6.142089 8.281580 14.906496 7.097056 43 H 6.733393 6.106756 7.428057 14.660752 7.000933 44 H 3.250892 3.984204 4.059851 10.900689 4.122427 45 H 2.487688 4.185924 2.716042 9.138188 3.728557 46 H 5.559302 6.814744 2.986357 9.628217 6.538267 47 H 6.593595 7.846211 3.479752 10.549830 7.670501 48 H 6.047730 6.847978 4.177164 11.314989 6.911446 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324539 1.551603 0.000000 14 C 4.762060 2.547616 1.562549 0.000000 15 C 5.821578 3.911771 2.549799 1.531563 0.000000 16 C 5.411927 2.954088 2.511772 1.501183 2.480214 17 C 7.171077 4.752234 4.800057 3.910667 4.681072 18 C 6.593300 4.336880 4.250172 3.666144 4.352796 19 C 10.202667 8.888104 8.893329 8.907458 9.259032 20 C 7.271268 5.300877 5.255670 4.925309 5.481093 21 C 8.272308 6.345567 6.502002 6.139193 6.773099 22 C 9.127215 7.416852 7.563707 7.334286 7.885271 23 C 9.096306 7.600704 7.594301 7.530717 7.930784 24 C 8.191609 6.751535 6.558794 6.582106 6.864963 25 C 7.233974 5.558501 5.305949 5.221489 5.556790 26 C 3.230167 2.504425 1.521254 2.531922 2.999754 27 C 3.569458 3.558487 2.528502 3.625169 3.677297 28 C 4.230587 4.694284 3.802973 4.775292 4.685190 29 C 4.586225 5.051978 4.343668 5.124986 5.128650 30 C 4.321039 4.372176 3.842953 4.418879 4.665574 31 C 3.655489 3.097704 2.557473 3.116087 3.629437 32 H 3.125894 4.441742 5.175421 6.581316 7.545430 33 H 1.081480 2.862215 3.513084 4.834731 5.836036 34 H 4.224042 2.612081 1.920585 2.522131 3.114195 35 H 4.919253 2.756678 2.168321 1.093923 2.157348 36 H 8.097595 5.711145 5.859882 4.948267 5.682639 37 H 8.542784 6.506243 6.797168 6.307343 7.053564 38 H 9.975624 8.282295 8.528572 8.268693 8.867393 39 H 8.417315 7.205540 6.898318 7.057254 7.205282 40 H 6.666937 5.065599 4.581992 4.589958 4.777693 41 H 3.818510 3.793182 2.718173 3.868213 3.825991 42 H 5.414430 6.097552 5.427269 6.178212 6.098853 43 H 5.003315 5.053295 4.690704 5.090458 5.379717 44 H 2.758359 1.091995 2.186483 2.829861 4.238554 45 H 3.312812 1.091706 2.178387 2.733832 4.167886 46 H 5.954769 4.192821 2.757998 2.160461 1.092077 47 H 6.793740 4.714337 3.506109 2.173484 1.093149 48 H 5.798492 4.234347 2.812096 2.169766 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227065 1.371078 0.000000 19 C 7.731680 6.613820 5.697832 0.000000 20 C 3.591266 2.536230 1.467989 4.229980 0.000000 21 C 4.719328 3.032358 2.501752 3.717441 1.401127 22 C 5.972997 4.409420 3.771978 2.451850 2.422365 23 C 6.318628 5.208963 4.268142 1.429711 2.800273 24 C 5.530936 4.941827 3.759066 2.453573 2.421992 25 C 4.147841 3.761047 2.481836 3.719792 1.400699 26 C 3.852796 6.226915 5.739585 10.265879 6.742932 27 C 4.873250 7.233878 6.554309 10.517477 7.367861 28 C 6.129230 8.526837 7.908894 11.857022 8.750575 29 C 6.570015 8.971565 8.541865 12.893624 9.534151 30 C 5.856047 8.187018 7.939918 12.698223 9.067041 31 C 4.508421 6.820121 6.580720 11.450626 7.731521 32 H 6.688296 7.830283 6.908284 8.609168 6.949145 33 H 5.700576 7.607746 7.159481 11.135322 7.986510 34 H 2.483602 4.219924 3.197899 7.076834 3.786506 35 H 2.118839 4.259082 4.327733 9.790434 5.694045 36 H 3.491329 1.080411 2.211998 6.608815 2.937736 37 H 4.827930 2.745110 2.728067 4.583872 2.160434 38 H 6.864510 5.076575 4.648531 2.669477 3.407051 39 H 6.172383 5.881470 4.629475 2.673094 3.406298 40 H 3.761176 4.026022 2.677761 4.596304 2.148627 41 H 4.897235 7.141833 6.286027 9.762379 6.913261 42 H 7.636798 10.040790 9.621033 13.913846 10.607292 43 H 6.494980 8.736955 8.632567 13.583265 9.834327 44 H 3.382176 5.117693 4.973241 9.809781 6.076316 45 H 2.537419 3.880407 3.478108 8.047379 4.407990 46 H 2.758996 4.802986 4.190973 8.565645 5.084162 47 H 2.698351 4.505206 4.412755 9.441901 5.596089 48 H 3.433127 5.713460 5.405728 10.231553 6.524711 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785718 2.423097 1.400174 0.000000 25 C 2.412429 2.786961 2.411585 1.385470 0.000000 26 C 8.012634 9.050696 9.006034 7.897733 6.689864 27 C 8.695225 9.599946 9.356607 8.136446 7.054960 28 C 10.079037 10.984806 10.719874 9.480499 8.422918 29 C 10.824666 11.830423 11.693710 10.510578 9.371487 30 C 10.292296 11.397812 11.423673 10.334723 9.106925 31 C 8.933772 10.062866 10.147771 9.108584 7.848812 32 H 7.726399 8.140359 7.832337 7.055335 6.582270 33 H 9.019301 9.958240 9.980241 9.054313 8.016665 34 H 5.113328 5.994123 5.829345 4.705874 3.525495 35 H 6.797080 8.064154 8.390534 7.529042 6.155330 36 H 2.933229 4.254270 5.276079 5.284483 4.287100 37 H 1.085477 2.134141 3.389802 3.870897 3.400421 38 H 2.148725 1.084828 2.155049 3.404412 3.871737 39 H 3.870546 3.404780 2.154414 1.084849 2.148795 40 H 3.393080 3.871262 3.396390 2.145412 1.084334 41 H 8.258664 9.048313 8.672619 7.399978 6.420428 42 H 11.903668 12.898426 12.733823 11.531282 10.414136 43 H 11.011562 12.169542 12.280089 11.238589 9.978200 44 H 7.040265 8.188957 8.494786 7.714643 6.486189 45 H 5.352212 6.446478 6.739348 6.015213 4.828113 46 H 6.441311 7.424602 7.300479 6.139797 4.911927 47 H 6.796898 7.949362 8.099254 7.128120 5.818007 48 H 7.831936 8.930486 8.926215 7.808777 6.529286 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386401 0.000000 29 C 2.822839 2.428170 1.386446 0.000000 30 C 2.442102 2.787225 2.384886 1.390765 0.000000 31 C 1.395186 2.381251 2.725469 2.394186 1.384441 32 H 5.611127 5.560089 6.390721 7.185761 7.225773 33 H 3.025388 3.438844 3.827320 3.878948 3.505837 34 H 3.193730 3.607717 4.993598 5.873770 5.631551 35 H 2.748961 4.031425 4.988140 5.038029 4.081631 36 H 7.280660 8.309345 9.596967 10.010474 9.180849 37 H 8.314913 9.137484 10.506011 11.136377 10.479788 38 H 10.029730 10.623312 12.008949 12.824342 12.346055 39 H 8.121685 8.175721 9.467916 10.592321 10.558328 40 H 5.868430 6.119135 7.467246 8.466191 8.293064 41 H 2.144732 1.082704 2.149706 3.405265 3.869827 42 H 3.906594 3.402540 2.144766 1.084043 2.166087 43 H 3.408502 3.871014 3.383734 2.166646 1.084404 44 H 2.715343 3.948769 4.877134 4.928635 4.004481 45 H 3.453051 4.474074 5.693001 6.109557 5.407968 46 H 3.322185 3.669982 4.771116 5.480119 5.254093 47 H 4.008750 4.737732 5.665705 5.992493 5.434367 48 H 2.662378 3.192001 3.949717 4.272389 3.887342 31 32 33 34 35 31 C 0.000000 32 H 6.490687 0.000000 33 H 3.052334 4.158296 0.000000 34 H 4.430692 4.822149 4.808006 0.000000 35 H 2.807467 7.106734 4.793416 3.518986 0.000000 36 H 7.816842 8.631912 8.543938 5.258379 5.204868 37 H 9.100185 8.215418 9.227741 5.649283 6.812163 38 H 10.996811 8.904219 10.812685 7.019786 8.936633 39 H 9.407883 7.080855 9.300981 4.984507 8.066296 40 H 7.091765 6.214981 7.405552 2.731272 5.606521 41 H 3.368346 5.172698 3.973066 3.164636 4.516568 42 H 3.389506 7.965496 4.643391 6.927124 6.047125 43 H 2.133471 8.032173 4.069652 6.551268 4.550142 44 H 2.775164 5.156303 2.734491 3.611914 2.594860 45 H 4.087958 4.572781 3.812812 2.518253 3.038813 46 H 4.258862 7.272722 6.122151 2.676354 3.059560 47 H 4.440084 8.506993 6.783128 3.933810 2.523652 48 H 3.086974 7.800509 5.644974 3.769889 2.476787 36 37 38 39 40 36 H 0.000000 37 H 2.313596 0.000000 38 H 4.718748 2.461852 0.000000 39 H 6.299321 4.955670 4.297980 0.000000 40 H 4.754570 4.294934 4.956052 2.478381 0.000000 41 H 8.218187 8.812524 10.093488 7.335942 5.439441 42 H 11.075732 12.220319 13.896853 11.572380 9.489705 43 H 9.680643 11.114271 13.085603 11.515833 9.207487 44 H 6.009941 7.058706 8.999960 8.225896 6.039401 45 H 4.787028 5.462760 7.270669 6.585619 4.511985 46 H 5.816175 6.879722 8.452545 6.364927 4.026524 47 H 5.399089 6.986977 8.883099 7.543906 5.152114 48 H 6.713334 8.115212 9.923423 8.071616 5.684221 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529259 0.000000 44 H 4.433298 5.925594 4.483952 0.000000 45 H 4.548337 7.165893 6.054869 1.776251 0.000000 46 H 3.505702 6.442982 6.090429 4.754901 4.373842 47 H 4.904017 6.914436 6.016785 4.936877 4.823152 48 H 3.546276 5.176180 4.590437 4.427844 4.729066 46 47 48 46 H 0.000000 47 H 1.778296 0.000000 48 H 1.773247 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735369 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5092388642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4718234325 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000010 -0.000038 0.000040 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001069 -0.000001214 0.000001557 2 9 -0.000001196 0.000000578 0.000001415 3 9 -0.000000729 0.000001183 0.000001508 4 8 0.000001005 0.000000252 -0.000001613 5 7 -0.000000647 -0.000000847 0.000002111 6 7 -0.000002783 0.000000362 -0.000002738 7 7 0.000002146 -0.000000030 0.000002120 8 7 0.000003176 -0.000001215 0.000000814 9 7 -0.000000935 0.000000890 -0.000000665 10 6 -0.000000416 0.000001749 0.000001629 11 6 -0.000003543 -0.000001445 -0.000000262 12 6 0.000001746 0.000002194 -0.000000643 13 6 -0.000000239 0.000000408 -0.000000637 14 6 0.000001613 0.000000869 -0.000002739 15 6 -0.000000311 -0.000000156 -0.000001197 16 6 -0.000002448 -0.000000759 0.000000472 17 6 -0.000002613 -0.000000064 -0.000001698 18 6 -0.000003029 0.000001164 -0.000001678 19 6 -0.000000443 -0.000000031 0.000000382 20 6 0.000000978 -0.000000304 -0.000000955 21 6 -0.000000556 -0.000001482 0.000002930 22 6 -0.000000677 -0.000000011 0.000001094 23 6 0.000000552 -0.000000191 0.000001431 24 6 0.000000632 -0.000000471 -0.000000438 25 6 0.000002065 0.000000153 -0.000000338 26 6 -0.000000598 -0.000001854 0.000001456 27 6 0.000000714 0.000001387 0.000000711 28 6 0.000001128 0.000001637 -0.000001163 29 6 0.000000646 -0.000000656 0.000000246 30 6 0.000001556 0.000000266 -0.000002340 31 6 0.000002504 -0.000001392 0.000000249 32 1 -0.000001163 0.000000922 0.000001110 33 1 -0.000001110 0.000001283 -0.000000181 34 1 0.000000295 -0.000000355 0.000001512 35 1 -0.000000082 -0.000000785 0.000000383 36 1 0.000000132 -0.000000556 -0.000002235 37 1 -0.000000392 -0.000000687 -0.000000040 38 1 -0.000000402 -0.000000186 -0.000001350 39 1 -0.000000226 0.000000474 0.000000092 40 1 0.000000434 -0.000000156 -0.000000549 41 1 0.000000339 0.000000665 0.000000711 42 1 0.000000299 0.000000503 0.000001177 43 1 -0.000000288 0.000000236 -0.000000171 44 1 -0.000000482 -0.000000837 0.000000344 45 1 0.000000256 0.000000020 -0.000001050 46 1 0.000001376 -0.000000213 0.000000075 47 1 -0.000000116 -0.000001175 -0.000000717 48 1 0.000000761 -0.000000120 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003416 RMS 0.000000804 Search for a local minimum. Step number 113 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= 4.79D-10 DEPred=-9.77D-12 R=-4.90D+01 Trust test=-4.90D+01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00007 0.00043 0.00234 0.00296 0.00331 Eigenvalues --- 0.00522 0.00621 0.01017 0.01280 0.01438 Eigenvalues --- 0.01577 0.01693 0.01886 0.01995 0.02063 Eigenvalues --- 0.02073 0.02129 0.02140 0.02175 0.02195 Eigenvalues --- 0.02197 0.02207 0.02235 0.02238 0.02270 Eigenvalues --- 0.02286 0.02303 0.02408 0.02421 0.02484 Eigenvalues --- 0.02620 0.03250 0.03515 0.03697 0.04514 Eigenvalues --- 0.04688 0.04856 0.05159 0.05237 0.05600 Eigenvalues --- 0.05613 0.05697 0.06073 0.06816 0.06964 Eigenvalues --- 0.07287 0.07767 0.08386 0.09409 0.11736 Eigenvalues --- 0.13179 0.13404 0.14319 0.14695 0.14935 Eigenvalues --- 0.15433 0.15628 0.15680 0.15745 0.15777 Eigenvalues --- 0.15920 0.15964 0.16002 0.16715 0.17234 Eigenvalues --- 0.18354 0.18620 0.19465 0.19650 0.21130 Eigenvalues --- 0.21251 0.21551 0.22135 0.22385 0.22639 Eigenvalues --- 0.22963 0.23447 0.23692 0.23928 0.24120 Eigenvalues --- 0.24883 0.24936 0.25035 0.25518 0.26343 Eigenvalues --- 0.27297 0.28161 0.29355 0.30011 0.31272 Eigenvalues --- 0.32993 0.33402 0.33908 0.34306 0.34497 Eigenvalues --- 0.34582 0.34874 0.35106 0.35225 0.35360 Eigenvalues --- 0.35436 0.35562 0.35607 0.35680 0.35937 Eigenvalues --- 0.36120 0.36361 0.36614 0.37123 0.37412 Eigenvalues --- 0.38818 0.39455 0.40158 0.41179 0.42734 Eigenvalues --- 0.43499 0.43741 0.44898 0.45561 0.45916 Eigenvalues --- 0.46415 0.47287 0.47436 0.47898 0.47941 Eigenvalues --- 0.48235 0.49019 0.49763 0.51135 0.52064 Eigenvalues --- 0.53082 0.53388 0.54980 0.57575 0.60229 Eigenvalues --- 0.61368 0.66681 1.25597 Eigenvalue 1 is 6.81D-05 Eigenvector: D16 D15 D14 D73 D13 1 -0.28218 -0.27153 -0.24253 -0.19093 -0.18252 D38 D75 D37 D74 D36 1 0.17918 -0.17449 0.17133 -0.16619 0.15184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.50565592D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98490. Iteration 1 RMS(Cart)= 0.00008843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00002 -0.00002 3.28326 R2 3.24202 -0.00000 -0.00001 0.00001 0.00000 3.24202 R3 2.56031 0.00000 0.00001 -0.00000 0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 0.00000 -0.00000 2.52871 R5 2.64240 0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00001 -0.00000 -0.00001 2.54705 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71969 -0.00000 -0.00001 0.00000 -0.00001 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48960 0.00000 0.00001 0.00000 0.00001 2.48961 R13 2.46128 0.00000 0.00000 -0.00001 -0.00000 2.46128 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00001 2.04371 R18 2.93210 -0.00000 -0.00000 -0.00001 -0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00001 -0.00001 2.06356 R20 2.06303 -0.00000 -0.00000 -0.00001 -0.00001 2.06301 R21 2.95279 0.00000 -0.00000 0.00002 0.00002 2.95281 R22 2.87475 -0.00000 -0.00001 0.00001 0.00000 2.87476 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83682 0.00000 0.00001 -0.00001 0.00000 2.83682 R25 2.06722 -0.00000 -0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06372 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 -0.00000 -0.00000 0.00001 0.00000 2.04168 R31 2.77410 0.00000 0.00001 0.00000 0.00001 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 0.00000 0.00001 0.00000 0.00001 2.64776 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 -0.00000 -0.00000 -0.00001 -0.00001 2.05006 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00001 0.00001 1.56256 A2 1.86337 0.00000 0.00001 0.00001 0.00001 1.86338 A3 1.91553 0.00000 0.00000 -0.00001 -0.00000 1.91553 A4 2.10023 -0.00000 -0.00001 0.00000 -0.00001 2.10022 A5 2.26389 0.00000 0.00001 0.00001 0.00002 2.26391 A6 1.78351 0.00000 0.00000 0.00000 0.00001 1.78351 A7 1.78416 -0.00000 0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 -0.00000 -0.00000 0.00001 0.00000 1.96241 A9 2.01405 -0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 0.00001 0.00000 1.92746 A13 2.14416 0.00000 0.00001 -0.00000 0.00000 2.14417 A14 2.21157 0.00000 -0.00000 -0.00000 -0.00001 2.21156 A15 1.95208 0.00000 0.00001 0.00000 0.00002 1.95210 A16 1.91235 -0.00000 0.00001 0.00001 0.00001 1.91236 A17 1.85491 -0.00000 -0.00001 -0.00002 -0.00002 1.85488 A18 1.92671 -0.00000 -0.00000 0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00001 -0.00000 -0.00001 1.91589 A20 1.89999 0.00000 -0.00000 0.00001 0.00001 1.90000 A21 1.92008 0.00000 0.00001 -0.00002 -0.00001 1.92007 A22 1.92681 0.00000 0.00000 0.00001 0.00002 1.92683 A23 1.86848 -0.00000 -0.00000 0.00000 0.00000 1.86848 A24 1.91611 -0.00000 -0.00001 0.00000 -0.00001 1.91610 A25 1.90544 -0.00000 -0.00001 -0.00001 -0.00002 1.90543 A26 1.92633 0.00000 0.00001 0.00001 0.00001 1.92635 A27 1.93709 0.00000 0.00001 0.00001 0.00001 1.93710 A28 1.92199 -0.00000 -0.00001 0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00001 -0.00001 1.88710 A30 1.91512 -0.00000 0.00001 0.00001 0.00001 1.91514 A31 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90900 A32 1.89276 -0.00000 -0.00001 -0.00001 -0.00002 1.89274 A33 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00001 0.00001 2.14004 A41 2.16074 0.00000 -0.00000 -0.00001 -0.00001 2.16073 A42 1.92787 0.00000 0.00000 -0.00001 -0.00001 1.92786 A43 2.11160 -0.00000 -0.00000 0.00001 0.00001 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98949 A46 2.08479 -0.00000 -0.00001 0.00001 0.00000 2.08479 A47 2.20883 0.00000 0.00001 -0.00001 -0.00000 2.20882 A48 2.11807 0.00000 0.00000 -0.00001 -0.00001 2.11807 A49 2.09057 -0.00000 -0.00000 0.00001 0.00001 2.09057 A50 2.07454 -0.00000 -0.00000 0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 -0.00001 -0.00001 2.09211 A55 2.10267 -0.00000 -0.00000 0.00001 0.00001 2.10268 A56 2.08835 0.00000 0.00000 -0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 -0.00000 -0.00001 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00001 -0.00000 2.08875 A62 2.10127 -0.00000 -0.00000 0.00001 0.00000 2.10128 A63 2.10752 -0.00000 -0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00001 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00001 2.08494 A71 2.10435 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00001 2.09427 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A80 2.07824 0.00000 -0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00001 2.14572 A84 3.13963 0.00000 0.00001 0.00000 0.00001 3.13963 A85 3.14457 -0.00000 -0.00000 -0.00001 -0.00002 3.14455 D1 -0.00054 -0.00000 -0.00001 -0.00001 -0.00001 -0.00056 D2 3.13025 0.00000 0.00002 -0.00000 0.00002 3.13027 D3 0.00784 0.00000 0.00000 0.00000 0.00001 0.00785 D4 -3.10853 0.00000 0.00001 -0.00000 0.00001 -3.10852 D5 1.17168 -0.00000 0.00001 0.00001 0.00002 1.17170 D6 -0.94571 0.00000 0.00001 0.00001 0.00002 -0.94569 D7 -3.04305 -0.00000 0.00000 -0.00000 -0.00000 -3.04306 D8 0.00974 0.00000 0.00000 -0.00001 -0.00001 0.00974 D9 3.06962 0.00000 0.00003 0.00004 0.00008 3.06970 D10 -0.01215 -0.00000 -0.00000 0.00002 0.00002 -0.01213 D11 3.13149 0.00000 0.00001 0.00001 0.00002 3.13151 D12 -3.06203 -0.00000 -0.00003 -0.00004 -0.00007 -3.06210 D13 0.08161 0.00000 -0.00002 -0.00005 -0.00007 0.08153 D14 -1.59784 0.00000 -0.00002 -0.00007 -0.00009 -1.59793 D15 2.54300 -0.00000 -0.00003 -0.00008 -0.00011 2.54289 D16 0.49282 -0.00000 -0.00003 -0.00008 -0.00011 0.49271 D17 1.44372 0.00000 0.00002 -0.00000 0.00001 1.44374 D18 -0.69862 -0.00000 0.00001 -0.00001 -0.00001 -0.69863 D19 -2.74881 0.00000 0.00001 -0.00002 -0.00001 -2.74881 D20 -0.00460 -0.00000 -0.00001 -0.00000 -0.00001 -0.00461 D21 3.12965 -0.00000 -0.00001 0.00001 0.00001 3.12966 D22 -0.00234 0.00000 0.00001 0.00002 0.00002 -0.00232 D23 -3.13646 0.00000 0.00001 0.00000 0.00001 -3.13645 D24 0.00854 -0.00000 -0.00000 -0.00002 -0.00003 0.00851 D25 -3.13520 -0.00000 -0.00002 -0.00001 -0.00002 -3.13522 D26 -0.00699 0.00000 0.00001 0.00001 0.00002 -0.00697 D27 -3.13763 -0.00000 -0.00002 0.00000 -0.00002 -3.13765 D28 0.01338 -0.00000 -0.00000 -0.00000 -0.00001 0.01337 D29 -3.14086 -0.00000 -0.00001 0.00000 -0.00001 -3.14086 D30 0.88564 -0.00000 0.00002 0.00004 0.00006 0.88570 D31 3.00942 -0.00000 0.00003 0.00005 0.00007 3.00949 D32 -1.15993 -0.00000 0.00003 0.00005 0.00008 -1.15985 D33 3.01979 0.00000 0.00004 0.00005 0.00009 3.01988 D34 -1.13961 0.00000 0.00004 0.00006 0.00010 -1.13951 D35 0.97422 0.00000 0.00004 0.00006 0.00010 0.97433 D36 -1.16883 -0.00000 0.00003 0.00006 0.00009 -1.16874 D37 0.95495 0.00000 0.00003 0.00007 0.00010 0.95505 D38 3.06879 0.00000 0.00003 0.00007 0.00010 3.06890 D39 -1.01889 0.00000 -0.00000 0.00002 0.00002 -1.01888 D40 1.10531 0.00000 0.00000 0.00003 0.00004 1.10535 D41 -3.11268 -0.00000 -0.00001 0.00002 0.00001 -3.11267 D42 -3.13865 -0.00000 -0.00001 0.00003 0.00002 -3.13862 D43 -1.01444 -0.00000 0.00000 0.00005 0.00005 -1.01439 D44 1.05075 -0.00000 -0.00001 0.00003 0.00002 1.05077 D45 1.04332 0.00000 0.00000 0.00003 0.00004 1.04336 D46 -3.11565 0.00000 0.00001 0.00005 0.00006 -3.11560 D47 -1.05046 0.00000 -0.00000 0.00004 0.00003 -1.05043 D48 -0.03795 -0.00000 -0.00005 0.00001 -0.00003 -0.03798 D49 3.13869 0.00000 -0.00001 0.00002 0.00001 3.13870 D50 2.03999 0.00000 -0.00004 -0.00001 -0.00005 2.03993 D51 -1.06656 0.00000 -0.00000 -0.00001 -0.00001 -1.06657 D52 -2.13560 -0.00000 -0.00005 -0.00001 -0.00006 -2.13566 D53 1.04104 -0.00000 -0.00001 -0.00000 -0.00002 1.04102 D54 0.99648 -0.00000 0.00002 -0.00005 -0.00003 0.99644 D55 3.09548 -0.00000 0.00002 -0.00005 -0.00003 3.09545 D56 -1.08992 -0.00000 0.00002 -0.00005 -0.00003 -1.08994 D57 -1.13174 -0.00000 0.00002 -0.00007 -0.00005 -1.13179 D58 0.96726 -0.00000 0.00002 -0.00006 -0.00004 0.96722 D59 3.06505 -0.00000 0.00002 -0.00006 -0.00004 3.06501 D60 3.07717 0.00000 0.00003 -0.00006 -0.00003 3.07713 D61 -1.10702 0.00000 0.00003 -0.00006 -0.00003 -1.10705 D62 0.99078 0.00000 0.00003 -0.00006 -0.00003 0.99075 D63 2.36192 -0.00000 -0.00009 0.00005 -0.00004 2.36188 D64 -0.79159 -0.00000 -0.00006 0.00005 -0.00000 -0.79159 D65 -1.78406 0.00000 -0.00008 0.00006 -0.00002 -1.78407 D66 1.34562 0.00000 -0.00005 0.00007 0.00002 1.34564 D67 0.30021 -0.00000 -0.00008 0.00006 -0.00002 0.30019 D68 -2.85330 0.00000 -0.00005 0.00007 0.00002 -2.85328 D69 -0.01351 -0.00000 -0.00000 -0.00000 -0.00000 -0.01351 D70 -3.14139 0.00000 0.00001 -0.00001 -0.00000 -3.14140 D71 3.10044 -0.00000 -0.00000 0.00000 0.00000 3.10044 D72 -0.02744 0.00000 0.00000 -0.00000 0.00000 -0.02744 D73 2.87460 0.00000 -0.00000 -0.00003 -0.00003 2.87456 D74 -0.26741 -0.00000 -0.00001 -0.00002 -0.00003 -0.26744 D75 -0.28138 -0.00000 -0.00001 -0.00002 -0.00003 -0.28141 D76 2.85980 -0.00000 -0.00001 -0.00002 -0.00003 2.85977 D77 3.12869 0.00000 0.00000 -0.00000 0.00000 3.12869 D78 -0.03515 -0.00000 -0.00000 0.00001 0.00001 -0.03514 D79 -0.01250 0.00000 0.00001 -0.00001 -0.00000 -0.01250 D80 3.10686 -0.00000 0.00000 0.00000 0.00000 3.10686 D81 -3.13190 0.00000 0.00001 -0.00001 -0.00001 -3.13191 D82 0.00365 -0.00000 -0.00001 0.00001 -0.00000 0.00365 D83 0.00929 0.00000 0.00000 -0.00001 -0.00000 0.00928 D84 -3.13835 -0.00000 -0.00001 0.00001 0.00000 -3.13835 D85 0.00649 -0.00000 -0.00001 0.00002 0.00001 0.00649 D86 3.13770 -0.00000 -0.00001 0.00001 -0.00000 3.13770 D87 -3.11310 -0.00000 -0.00000 0.00001 0.00000 -3.11310 D88 0.01812 0.00000 -0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00001 -0.00002 -0.00001 3.14125 D90 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D91 0.00996 0.00000 0.00000 -0.00001 -0.00001 0.00995 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00001 3.13877 D94 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00001 -0.00000 0.00000 -0.00603 D96 3.13745 0.00000 0.00001 -0.00001 -0.00000 3.13745 D97 -0.00012 -0.00000 -0.00001 0.00001 0.00000 -0.00012 D98 -3.13561 0.00000 0.00000 -0.00001 -0.00000 -3.13562 D99 3.13956 -0.00000 -0.00001 0.00002 0.00001 3.13957 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10976 0.00000 0.00002 -0.00000 0.00002 -3.10974 D102 0.01951 0.00000 0.00002 -0.00000 0.00002 0.01954 D103 -0.00142 -0.00000 -0.00002 -0.00001 -0.00002 -0.00144 D104 3.12786 -0.00000 -0.00001 -0.00000 -0.00002 3.12784 D105 -0.02518 0.00000 -0.00001 0.00001 -0.00000 -0.02519 D106 3.10744 -0.00000 -0.00002 0.00000 -0.00002 3.10742 D107 -3.13272 0.00000 0.00003 0.00001 0.00004 -3.13268 D108 -0.00010 0.00000 0.00002 0.00000 0.00003 -0.00007 D109 -3.14120 0.00000 0.00000 0.00000 0.00001 -3.14120 D110 0.00206 -0.00000 -0.00000 0.00001 0.00001 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 0.00000 -0.00000 0.00000 0.00000 -3.12708 D113 -3.14101 0.00000 0.00001 -0.00000 0.00001 -3.14100 D114 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D115 -0.00109 0.00000 0.00001 -0.00000 0.00001 -0.00108 D116 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00045 -0.00000 -0.00001 -0.00000 -0.00001 -0.00046 D118 3.14122 -0.00000 -0.00001 -0.00000 -0.00002 3.14120 D119 -3.13983 0.00000 0.00001 -0.00000 0.00001 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13382 -0.00000 -0.00002 -0.00001 -0.00003 3.13380 D122 0.00105 -0.00000 -0.00001 -0.00000 -0.00001 0.00103 D123 -0.00784 -0.00000 -0.00001 -0.00000 -0.00002 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-4.958375D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989614 7.932563 6.655138 2 9 0 -2.048416 10.786373 2.831884 3 9 0 2.369518 9.510141 -0.033377 4 8 0 1.063281 8.401783 4.432403 5 7 0 1.116230 11.122737 5.115037 6 7 0 2.082154 10.826719 6.007249 7 7 0 2.796629 12.409220 4.554776 8 7 0 -0.504028 7.371614 6.474151 9 7 0 3.790334 4.335597 11.992661 10 6 0 3.063974 11.625378 5.630449 11 6 0 1.562627 12.059082 4.254262 12 6 0 -0.124472 10.393403 5.118233 13 6 0 -0.076236 9.167817 4.167931 14 6 0 -1.366550 8.305691 4.350738 15 6 0 -1.345586 7.084218 3.427020 16 6 0 -1.491331 7.859208 5.778545 17 6 0 -2.204481 7.261945 8.025222 18 6 0 -0.879886 7.033792 7.754565 19 6 0 3.001840 4.798141 11.275835 20 6 0 0.115763 6.469312 8.673833 21 6 0 -0.119603 6.404987 10.053556 22 6 0 0.820836 5.856477 10.908824 23 6 0 2.028310 5.364834 10.395406 24 6 0 2.278112 5.434507 9.019457 25 6 0 1.328999 5.981845 8.171447 26 6 0 0.036608 9.654012 2.730887 27 6 0 1.163738 9.344284 1.971420 28 6 0 1.277913 9.822028 0.674948 29 6 0 0.301272 10.612670 0.089037 30 6 0 -0.827819 10.929937 0.836512 31 6 0 -0.939394 10.449699 2.130193 32 1 0 4.008017 11.647144 6.157303 33 1 0 0.960234 12.445416 3.443413 34 1 0 0.944346 8.018507 5.319541 35 1 0 -2.230664 8.930518 4.106691 36 1 0 -2.751844 7.052462 8.932857 37 1 0 -1.038941 6.806152 10.468462 38 1 0 0.634251 5.812813 11.976591 39 1 0 3.215060 5.056974 8.623871 40 1 0 1.517001 6.032241 7.104726 41 1 0 1.949444 8.739778 2.406721 42 1 0 0.429736 10.968901 -0.926711 43 1 0 -1.624438 11.544529 0.432023 44 1 0 -0.941818 11.060816 4.837259 45 1 0 -0.279756 10.058270 6.145549 46 1 0 -0.449818 6.490484 3.621210 47 1 0 -2.227611 6.459894 3.592017 48 1 0 -1.333280 7.398097 2.380195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862855 0.000000 3 F 8.714659 5.418176 0.000000 4 O 4.646146 4.234453 4.783086 0.000000 5 N 5.422829 3.916748 5.538715 2.805777 0.000000 6 N 5.875265 5.210200 6.189113 3.065707 1.347842 7 N 7.611346 5.392259 5.444101 4.367955 2.189218 8 N 2.554517 5.226072 7.428222 2.772443 4.306199 9 N 9.348530 12.634214 13.168911 9.007118 10.025857 10 C 7.164691 5.888330 6.085674 3.978650 2.076536 11 C 6.596611 4.084432 5.052922 3.695527 1.347942 12 C 4.077604 3.013864 5.791305 2.418195 1.439194 13 C 4.024900 2.879973 4.873386 1.398303 2.478043 14 C 2.843206 2.987581 5.884672 2.433101 3.831983 15 C 3.720653 3.814985 5.626850 2.923937 5.021909 16 C 1.737425 4.190638 7.170089 2.938116 4.229685 17 C 1.715603 6.278273 9.535034 4.988571 5.865323 18 C 2.543124 6.299215 8.794485 4.084612 5.260329 19 C 8.189809 11.518000 12.267887 7.973507 9.028370 20 C 3.982411 7.579516 9.494291 4.756255 5.943090 21 C 4.703159 8.664261 10.843612 6.081428 6.940707 22 C 6.076472 9.888046 11.639564 6.962858 7.835095 23 C 6.764791 10.159707 11.227623 6.761046 7.865598 24 C 6.291202 9.254587 9.928391 5.596570 6.996457 25 C 4.975431 7.937339 8.991701 4.461743 5.984620 26 C 5.246061 2.374820 3.619989 2.348892 3.001151 27 C 6.417204 3.624632 2.345341 2.637203 3.612129 28 C 7.585811 4.080049 1.338133 4.022640 4.629511 29 C 7.818349 3.615856 2.346955 4.932900 5.117128 30 C 6.893041 2.343496 3.604926 4.785212 4.703432 31 C 5.569067 1.354862 4.063582 3.674893 3.686172 32 H 7.938060 6.962738 6.750999 4.709472 3.118293 33 H 6.803111 3.489752 4.763401 4.164096 2.137321 34 H 4.155388 4.775578 5.736708 0.973683 3.115703 35 H 2.840159 2.258881 6.215931 3.351973 4.126049 36 H 2.453389 7.187404 10.614231 6.052266 6.790058 37 H 4.428924 8.670555 11.367400 6.587821 7.206721 38 H 6.778171 10.749822 12.685453 7.987591 8.689564 39 H 7.116382 9.699346 9.772082 5.778088 7.315086 40 H 4.911510 7.319232 7.985931 3.600264 5.480203 41 H 6.564674 4.511342 2.593067 2.236720 3.702393 42 H 8.854136 4.505729 2.586268 5.975916 6.082570 43 H 7.323740 2.552232 4.506330 5.753584 5.442406 44 H 4.157418 2.306818 6.090372 3.354815 2.077632 45 H 3.481615 3.826051 6.745237 2.735428 2.035638 46 H 4.211279 4.651152 5.515704 2.569156 5.112904 47 H 3.483118 4.396401 6.601597 3.912435 5.936579 48 H 4.615651 3.492257 4.898649 3.310959 5.229952 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340978 6.321062 0.000000 9 N 8.993203 11.022385 7.623181 0.000000 10 C 1.320532 1.357554 5.615780 9.702899 0.000000 11 C 2.204902 1.317447 5.583130 11.157855 2.082314 12 C 2.418122 3.593582 3.333735 9.963959 3.456344 13 C 3.285376 4.348529 2.954319 9.976327 4.247292 14 C 4.581831 5.849158 2.474940 10.037634 5.682211 15 C 5.693268 6.839987 3.174243 10.358706 6.702347 16 C 4.650616 6.370779 1.302453 8.884090 5.912425 17 C 5.929171 7.971797 2.304211 7.761565 7.247834 18 C 5.119873 7.256077 1.376536 6.859495 6.414715 19 C 8.059006 10.155948 6.478429 1.161683 8.859199 20 C 5.473971 7.709486 2.457008 5.391645 6.673766 21 C 6.385300 8.648226 3.727505 4.830125 7.546623 22 C 7.093636 9.338958 4.870034 3.507948 8.134687 23 C 7.006497 9.182954 5.080958 2.591386 7.935479 24 C 6.179623 8.297521 4.239253 3.512031 7.101397 25 C 5.359458 7.519667 2.858716 4.834251 6.427773 26 C 4.036590 4.305283 4.417426 11.320621 4.632353 27 C 4.396478 4.328267 5.191094 11.507007 4.711982 28 C 5.485403 4.904399 6.542981 12.825904 5.567681 29 C 6.184060 5.421921 7.205736 13.902210 6.274181 30 C 5.934233 5.399110 6.674539 13.757627 6.213817 31 C 4.929855 4.865819 5.341735 12.530796 5.446189 32 H 2.098705 2.148561 6.224075 9.357217 1.081326 33 H 3.232977 2.146808 6.088753 12.118922 3.143455 34 H 3.107025 4.826404 1.961985 8.135970 4.195117 35 H 5.080167 6.129912 3.319085 10.934086 6.133294 36 H 6.794979 8.868371 3.346606 7.716466 8.101926 37 H 6.768206 9.004313 4.069447 5.634601 7.966506 38 H 7.928980 10.162274 5.831157 3.484722 8.942203 39 H 6.435848 8.413569 4.879597 3.492860 7.219926 40 H 4.950846 6.986098 2.505215 5.651421 5.987471 41 H 4.163741 4.335513 4.943217 10.708685 4.467806 42 H 7.129551 6.141938 8.281615 14.906525 7.096937 43 H 6.733292 6.106604 7.428045 14.660723 7.000812 44 H 3.250859 3.984216 4.059716 10.900533 4.122408 45 H 2.487622 4.185890 2.715953 9.138016 3.728497 46 H 5.559406 6.814866 2.986402 9.628271 6.538418 47 H 6.593678 7.846297 3.479751 10.549839 7.670613 48 H 6.047823 6.848088 4.177181 11.315027 6.911577 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.324567 1.551599 0.000000 14 C 4.762073 2.547616 1.562559 0.000000 15 C 5.821624 3.911780 2.549820 1.531565 0.000000 16 C 5.411936 2.954058 2.511778 1.501183 2.480226 17 C 7.171037 4.752163 4.800048 3.910673 4.681105 18 C 6.593295 4.336806 4.250159 3.666143 4.352822 19 C 10.202701 8.888017 8.893308 8.907453 9.259058 20 C 7.271283 5.300801 5.255658 4.925311 5.481121 21 C 8.272274 6.345463 6.501976 6.139193 6.773136 22 C 9.127200 7.416755 7.563686 7.334289 7.885310 23 C 9.096344 7.600627 7.594289 7.530719 7.930817 24 C 8.191703 6.751489 6.558800 6.582112 6.864989 25 C 7.234068 5.558465 5.305962 5.221500 5.556817 26 C 3.230135 2.504409 1.521255 2.531944 2.999817 27 C 3.569399 3.558450 2.528505 3.625216 3.677414 28 C 4.230480 4.694244 3.802978 4.775342 4.685322 29 C 4.586090 5.051944 4.343672 5.125024 5.128766 30 C 4.320904 4.372150 3.842954 4.418900 4.665658 31 C 3.655392 3.097685 2.557468 3.116096 3.629493 32 H 3.125890 4.441734 5.175499 6.581410 7.545582 33 H 1.081483 2.862231 3.513098 4.834717 5.836053 34 H 4.224138 2.612093 1.920600 2.522161 3.114212 35 H 4.919223 2.756682 2.168322 1.093919 2.157345 36 H 8.097541 5.711071 5.859874 4.948276 5.682676 37 H 8.542700 6.506118 6.797128 6.307336 7.053599 38 H 9.975577 8.282183 8.528541 8.268693 8.867434 39 H 8.417455 7.205515 6.898337 7.057265 7.205308 40 H 6.667087 5.065602 4.582030 4.589977 4.777717 41 H 3.818483 3.793139 2.718173 3.868263 3.826110 42 H 5.414279 6.097515 5.427273 6.178252 6.098975 43 H 5.003164 5.053271 4.690703 5.090472 5.379790 44 H 2.758381 1.091990 2.186476 2.829808 4.238530 45 H 3.312792 1.091698 2.178370 2.733862 4.167898 46 H 5.954828 4.192815 2.758002 2.160460 1.092076 47 H 6.793776 4.714342 3.506128 2.173488 1.093148 48 H 5.798550 4.234374 2.812129 2.169764 1.092939 16 17 18 19 20 16 C 0.000000 17 C 2.431638 0.000000 18 C 2.227068 1.371080 0.000000 19 C 7.731683 6.613819 5.697832 0.000000 20 C 3.591275 2.536237 1.467995 4.229973 0.000000 21 C 4.719335 3.032365 2.501757 3.717436 1.401132 22 C 5.973007 4.409427 3.771986 2.451847 2.422371 23 C 6.318637 5.208965 4.268146 1.429706 2.800271 24 C 5.530948 4.941829 3.759071 2.453567 2.421989 25 C 4.147859 3.761053 2.481846 3.719782 1.400699 26 C 3.852809 6.226913 5.739587 10.265877 6.742936 27 C 4.873299 7.233917 6.554352 10.517517 7.367907 28 C 6.129280 8.526876 7.908940 11.857073 8.750626 29 C 6.570044 8.971576 8.541886 12.893652 9.534178 30 C 5.856049 8.186996 7.939906 12.698216 9.067034 31 C 4.508409 6.820088 6.580693 11.450599 7.731498 32 H 6.688404 7.830340 6.908391 8.609333 6.949281 33 H 5.700554 7.607678 7.159452 11.135341 7.986504 34 H 2.483664 4.219978 3.197942 7.076827 3.786533 35 H 2.118824 4.259074 4.327719 9.790417 5.694036 36 H 3.491334 1.080412 2.212001 6.608812 2.937742 37 H 4.827930 2.745114 2.728069 4.583871 2.160439 38 H 6.864518 5.076584 4.648538 2.669475 3.407056 39 H 6.172399 5.881471 4.629480 2.673082 3.406293 40 H 3.761200 4.026030 2.677772 4.596293 2.148627 41 H 4.897299 7.141894 6.286091 9.762440 6.913328 42 H 7.636828 10.040803 9.621057 13.913883 10.607324 43 H 6.494968 8.736913 8.632538 13.583242 9.834305 44 H 3.382053 5.117504 4.973071 9.809628 6.076157 45 H 2.537416 3.880357 3.478011 8.047215 4.407865 46 H 2.759030 4.803053 4.191033 8.565702 5.084223 47 H 2.698350 4.505233 4.412768 9.441909 5.596100 48 H 3.433131 5.713481 5.405750 10.231592 6.524742 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410872 1.401179 0.000000 24 C 2.785719 2.423102 1.400176 0.000000 25 C 2.412432 2.786966 2.411583 1.385466 0.000000 26 C 8.012618 9.050688 9.006041 7.897764 6.689901 27 C 8.695249 9.599977 9.356657 8.136522 7.055043 28 C 10.079063 10.984841 10.719933 9.480588 8.423011 29 C 10.824665 11.830431 11.693745 10.510645 9.371558 30 C 10.292261 11.397786 11.423672 10.334754 9.106961 31 C 8.933725 10.062826 10.147752 9.108592 7.848827 32 H 7.726464 8.140449 7.832508 7.055590 6.582517 33 H 9.019247 9.958208 9.980262 9.054386 8.016735 34 H 5.113349 5.994140 5.829354 4.705886 3.525524 35 H 6.797065 8.064143 8.390524 7.529038 6.155332 36 H 2.933238 4.254277 5.276079 5.284481 4.287103 37 H 1.085479 2.134144 3.389803 3.870900 3.400426 38 H 2.148727 1.084826 2.155048 3.404415 3.871740 39 H 3.870544 3.404779 2.154412 1.084846 2.148790 40 H 3.393083 3.871266 3.396387 2.145407 1.084333 41 H 8.258711 9.048367 8.672691 7.400075 6.420531 42 H 11.903669 12.898439 12.733865 11.531360 10.414215 43 H 11.011509 12.169497 12.280073 11.238606 9.978222 44 H 7.040067 8.188773 8.494638 7.714537 6.486090 45 H 5.352070 6.446329 6.739198 6.015083 4.828001 46 H 6.441384 7.424678 7.300543 6.139849 4.911981 47 H 6.796925 7.949390 8.099266 7.128117 5.818005 48 H 7.831970 8.930528 8.926257 7.808818 6.529327 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407478 1.386404 0.000000 29 C 2.822843 2.428172 1.386446 0.000000 30 C 2.442104 2.787223 2.384884 1.390764 0.000000 31 C 1.395181 2.381243 2.725464 2.394186 1.384444 32 H 5.611150 5.560099 6.390676 7.185677 7.225685 33 H 3.025346 3.438779 3.827203 3.878792 3.505673 34 H 3.193743 3.607732 4.993615 5.873789 5.631566 35 H 2.748964 4.031445 4.988162 5.038043 4.081632 36 H 7.280657 8.309382 9.597004 10.010482 9.180821 37 H 8.314877 9.137485 10.506009 11.136346 10.479725 38 H 10.029708 10.623328 12.008965 12.824330 12.346010 39 H 8.121735 8.175821 9.468033 10.592417 10.558386 40 H 5.868497 6.119252 7.467375 8.466299 8.293136 41 H 2.144727 1.082704 2.149711 3.405268 3.869825 42 H 3.906597 3.402544 2.144769 1.084042 2.166084 43 H 3.408504 3.871013 3.383734 2.166646 1.084405 44 H 2.715367 3.948782 4.877154 4.928663 4.004510 45 H 3.453031 4.474014 5.692944 6.109524 5.407961 46 H 3.322227 3.670088 4.771236 5.480219 5.254157 47 H 4.008818 4.737857 5.665857 5.992634 5.434474 48 H 2.662466 3.192153 3.949890 4.272544 3.887459 31 32 33 34 35 31 C 0.000000 32 H 6.490637 0.000000 33 H 3.052216 4.158295 0.000000 34 H 4.430701 4.822337 4.808080 0.000000 35 H 2.807461 7.106772 4.793358 3.519014 0.000000 36 H 7.816805 8.631948 8.543856 5.258434 5.204863 37 H 9.100115 8.215417 9.227638 5.649303 6.812141 38 H 10.996756 8.904260 10.812623 7.019798 8.936619 39 H 9.407913 7.081178 9.301100 4.984518 8.066298 40 H 7.091812 6.215297 7.405675 2.731313 5.606533 41 H 3.368336 5.172753 3.973037 3.164645 4.516590 42 H 3.389505 7.965385 4.643222 6.927143 6.047137 43 H 2.133475 8.032055 4.069471 6.551283 4.550137 44 H 2.775190 5.156274 2.734542 3.611905 2.594807 45 H 4.087961 4.572708 3.812818 2.518203 3.038882 46 H 4.258897 7.272909 6.122179 2.676355 3.059554 47 H 4.440156 8.507133 6.783135 3.933818 2.523665 48 H 3.087057 7.800667 5.645004 3.769913 2.476772 36 37 38 39 40 36 H 0.000000 37 H 2.313609 0.000000 38 H 4.718759 2.461859 0.000000 39 H 6.299317 4.955670 4.297976 0.000000 40 H 4.754572 4.294939 4.956054 2.478377 0.000000 41 H 8.218249 8.812550 10.093527 7.336061 5.439579 42 H 11.075740 12.220289 13.896844 11.572490 9.489822 43 H 9.680593 11.114186 13.085538 11.515879 9.207547 44 H 6.009744 7.058474 8.999756 8.225824 6.039352 45 H 4.786981 5.462620 7.270514 6.585498 4.511903 46 H 5.816248 6.879794 8.452623 6.364974 4.026567 47 H 5.399123 6.987011 8.883132 7.543898 5.152099 48 H 6.713358 8.115239 9.923464 8.071663 5.684264 41 42 43 44 45 41 H 0.000000 42 H 4.288388 0.000000 43 H 4.953654 2.529255 0.000000 44 H 4.433298 5.925618 4.483977 0.000000 45 H 4.548251 7.165855 6.054875 1.776245 0.000000 46 H 3.505819 6.443091 6.090486 4.754868 4.373820 47 H 4.904140 6.914589 6.016884 4.936839 4.823170 48 H 3.546419 5.176339 4.590538 4.427857 4.729093 46 47 48 46 H 0.000000 47 H 1.778296 0.000000 48 H 1.773242 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340553 0.0735366 0.0657707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5076211834 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4702058055 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000065 -0.000024 0.000030 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. B after Tr= 0.000068 0.000021 -0.000020 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004624 -0.000001503 0.000003176 2 9 -0.000001205 -0.000000114 -0.000000150 3 9 -0.000000227 0.000001097 0.000001304 4 8 -0.000002112 -0.000002427 -0.000001051 5 7 0.000000604 0.000003869 0.000000366 6 7 0.000000006 -0.000002088 0.000003143 7 7 -0.000004973 0.000000502 0.000002476 8 7 0.000006477 -0.000004807 0.000002392 9 7 -0.000003872 0.000001974 -0.000002853 10 6 0.000001492 -0.000000436 -0.000000325 11 6 -0.000001537 0.000001391 -0.000005088 12 6 0.000001523 -0.000000415 -0.000001357 13 6 0.000001549 -0.000000588 0.000000587 14 6 0.000003817 0.000001703 -0.000002088 15 6 0.000001691 0.000002063 0.000000753 16 6 0.000003430 -0.000000273 -0.000000001 17 6 -0.000000828 0.000000195 -0.000002094 18 6 -0.000001384 0.000000227 -0.000001127 19 6 0.000005172 -0.000002441 0.000004928 20 6 -0.000002587 0.000001137 0.000001456 21 6 -0.000001099 -0.000001545 0.000000406 22 6 -0.000000201 0.000000631 -0.000002595 23 6 -0.000001366 0.000000493 -0.000001202 24 6 0.000000734 -0.000000665 0.000004411 25 6 -0.000000829 0.000002167 -0.000002466 26 6 -0.000000264 -0.000003547 0.000003188 27 6 0.000001990 -0.000000475 -0.000001293 28 6 0.000000734 0.000000838 0.000000417 29 6 0.000000727 -0.000000503 0.000001217 30 6 0.000000550 0.000000196 -0.000000220 31 6 -0.000001830 0.000001764 -0.000001690 32 1 -0.000000211 0.000000596 0.000001738 33 1 0.000000327 -0.000000172 0.000001227 34 1 -0.000001905 0.000002641 -0.000001213 35 1 -0.000001582 0.000000902 -0.000001461 36 1 0.000000475 -0.000000157 -0.000003642 37 1 0.000000880 -0.000001040 -0.000000711 38 1 -0.000000920 -0.000000130 0.000000160 39 1 0.000001519 -0.000000456 -0.000000906 40 1 0.000000247 -0.000000096 -0.000001418 41 1 0.000000655 0.000000451 0.000000052 42 1 0.000000795 0.000000274 0.000000572 43 1 0.000000441 -0.000000513 0.000000414 44 1 -0.000002666 0.000002077 -0.000000837 45 1 -0.000002261 -0.000001339 0.000003208 46 1 0.000002106 -0.000001150 0.000000422 47 1 -0.000000409 -0.000000949 -0.000000476 48 1 0.000000952 0.000000643 -0.000001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006477 RMS 0.000001939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007278 RMS 0.000001342 Search for a local minimum. Step number 114 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= 6.21D-10 DEPred=-4.96D-10 R=-1.25D+00 Trust test=-1.25D+00 RLast= 4.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00016 0.00193 0.00265 0.00329 0.00389 Eigenvalues --- 0.00517 0.00700 0.01024 0.01336 0.01521 Eigenvalues --- 0.01653 0.01764 0.01891 0.02015 0.02051 Eigenvalues --- 0.02099 0.02113 0.02140 0.02170 0.02187 Eigenvalues --- 0.02198 0.02214 0.02230 0.02238 0.02254 Eigenvalues --- 0.02272 0.02292 0.02336 0.02407 0.02433 Eigenvalues --- 0.02620 0.03313 0.03481 0.04042 0.04456 Eigenvalues --- 0.04621 0.04892 0.05082 0.05273 0.05426 Eigenvalues --- 0.05610 0.05688 0.05813 0.06831 0.07134 Eigenvalues --- 0.07320 0.08030 0.08485 0.09276 0.11924 Eigenvalues --- 0.13195 0.13986 0.14249 0.14716 0.14930 Eigenvalues --- 0.15189 0.15633 0.15687 0.15776 0.15856 Eigenvalues --- 0.15933 0.15963 0.16000 0.16915 0.17277 Eigenvalues --- 0.18339 0.18496 0.19255 0.19992 0.21100 Eigenvalues --- 0.21324 0.22024 0.22316 0.22527 0.22642 Eigenvalues --- 0.23110 0.23496 0.23672 0.23981 0.24129 Eigenvalues --- 0.24568 0.24959 0.25327 0.25722 0.26367 Eigenvalues --- 0.27811 0.28269 0.29357 0.29788 0.31166 Eigenvalues --- 0.32268 0.33229 0.33865 0.34170 0.34483 Eigenvalues --- 0.34559 0.34762 0.34938 0.35299 0.35374 Eigenvalues --- 0.35453 0.35528 0.35557 0.35625 0.35812 Eigenvalues --- 0.36172 0.36442 0.36735 0.37137 0.37718 Eigenvalues --- 0.38780 0.39291 0.39592 0.41021 0.42544 Eigenvalues --- 0.43406 0.43592 0.45182 0.45416 0.45804 Eigenvalues --- 0.46399 0.47268 0.47428 0.47772 0.47931 Eigenvalues --- 0.48411 0.49162 0.50011 0.51832 0.51902 Eigenvalues --- 0.52924 0.53212 0.54999 0.57532 0.60300 Eigenvalues --- 0.61670 0.66522 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.40122966D-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=T Rises=F RFO-DIIS coefs: 0.41263 0.58737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00000 0.00001 0.00001 0.00002 3.28328 R2 3.24202 -0.00000 -0.00000 -0.00001 -0.00001 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52871 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 -0.00000 -0.00001 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00001 -0.00000 0.00001 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00001 0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00001 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00001 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00001 2.93210 R19 2.06356 0.00000 0.00001 0.00000 0.00001 2.06357 R20 2.06301 0.00000 0.00001 0.00000 0.00001 2.06302 R21 2.95281 -0.00001 -0.00001 -0.00001 -0.00002 2.95279 R22 2.87476 -0.00000 -0.00000 -0.00001 -0.00001 2.87475 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89424 R24 2.83682 0.00000 -0.00000 0.00001 0.00001 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00001 2.06722 R26 2.06372 0.00000 0.00000 0.00000 0.00001 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59097 0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00001 -0.00001 2.04168 R31 2.77411 -0.00000 -0.00001 0.00001 -0.00000 2.77411 R32 2.70175 0.00000 0.00001 0.00000 0.00001 2.70176 R33 2.64776 -0.00000 -0.00001 0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61815 0.00000 0.00000 0.00000 0.00001 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00001 2.05007 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63651 0.00000 0.00000 0.00000 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00001 -0.00000 -0.00001 1.56256 A2 1.86338 -0.00001 -0.00001 -0.00000 -0.00001 1.86337 A3 1.91553 0.00000 0.00000 0.00000 0.00001 1.91553 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26391 -0.00000 -0.00001 0.00000 -0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00001 1.78416 A8 1.96241 -0.00000 -0.00000 -0.00001 -0.00001 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92746 -0.00000 -0.00000 -0.00000 -0.00001 1.92745 A13 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95210 -0.00000 -0.00001 0.00000 -0.00000 1.95209 A16 1.91236 -0.00000 -0.00001 0.00000 -0.00001 1.91235 A17 1.85488 0.00000 0.00001 0.00000 0.00001 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 -0.00000 0.00001 -0.00000 0.00000 1.91590 A20 1.90000 -0.00000 -0.00000 -0.00000 -0.00001 1.89999 A21 1.92007 0.00000 0.00001 0.00001 0.00002 1.92009 A22 1.92683 -0.00000 -0.00001 -0.00000 -0.00001 1.92681 A23 1.86848 0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00001 -0.00000 1.91610 A25 1.90543 0.00000 0.00001 -0.00000 0.00001 1.90543 A26 1.92635 -0.00000 -0.00001 0.00000 -0.00001 1.92634 A27 1.93710 -0.00000 -0.00001 0.00000 -0.00001 1.93709 A28 1.92198 -0.00000 0.00000 -0.00001 -0.00001 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00001 1.88710 A30 1.91514 -0.00000 -0.00001 -0.00000 -0.00001 1.91513 A31 1.90900 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89274 0.00000 0.00001 -0.00000 0.00001 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14004 -0.00000 -0.00001 -0.00000 -0.00001 2.14003 A41 2.16073 -0.00000 0.00001 0.00000 0.00001 2.16073 A42 1.92786 0.00000 0.00000 0.00000 0.00001 1.92787 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00001 2.11160 A44 2.24339 -0.00000 -0.00000 -0.00000 -0.00000 2.24339 A45 1.98949 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08479 -0.00000 -0.00000 -0.00001 -0.00001 2.08478 A47 2.20882 0.00000 0.00000 0.00001 0.00001 2.20883 A48 2.11807 0.00000 0.00000 0.00001 0.00001 2.11808 A49 2.09057 -0.00000 -0.00000 -0.00001 -0.00001 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 0.00000 0.00000 2.07785 A54 2.09211 0.00000 0.00000 0.00000 0.00001 2.09212 A55 2.10268 -0.00000 -0.00000 -0.00000 -0.00001 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 -0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09315 A61 2.08875 0.00000 0.00000 0.00000 0.00001 2.08876 A62 2.10128 -0.00000 -0.00000 -0.00000 -0.00001 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 -0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00001 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 0.00000 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 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-0.00160 D115 -0.00108 0.00000 -0.00001 0.00001 0.00000 -0.00108 D116 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00001 -0.00001 0.00000 3.14120 D119 -3.13982 0.00000 -0.00000 0.00001 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00002 -0.00001 0.00000 3.13380 D122 0.00103 -0.00000 0.00001 -0.00000 0.00000 0.00104 D123 -0.00786 0.00000 0.00001 -0.00001 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-1.112698D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989596 7.932640 6.655188 2 9 0 -2.048456 10.786323 2.831778 3 9 0 2.369591 9.510060 -0.033300 4 8 0 1.063256 8.401862 4.432473 5 7 0 1.116159 11.122827 5.115055 6 7 0 2.082055 10.826795 6.007297 7 7 0 2.796595 12.409262 4.554819 8 7 0 -0.504011 7.371633 6.474169 9 7 0 3.790340 4.335411 11.992558 10 6 0 3.063902 11.625428 5.630508 11 6 0 1.562600 12.059141 4.254267 12 6 0 -0.124549 10.393502 5.118207 13 6 0 -0.076258 9.167877 4.167953 14 6 0 -1.366551 8.305737 4.350764 15 6 0 -1.345553 7.084255 3.427061 16 6 0 -1.491314 7.859255 5.778576 17 6 0 -2.204454 7.262014 8.025256 18 6 0 -0.879870 7.033826 7.754586 19 6 0 3.001862 4.798005 11.275752 20 6 0 0.115779 6.469315 8.673834 21 6 0 -0.119549 6.404990 10.053562 22 6 0 0.820896 5.856447 10.908798 23 6 0 2.028334 5.364753 10.395349 24 6 0 2.278101 5.434420 9.019394 25 6 0 1.328986 5.981807 8.171410 26 6 0 0.036605 9.654007 2.730893 27 6 0 1.163762 9.344265 1.971470 28 6 0 1.277960 9.821954 0.674981 29 6 0 0.301318 10.612546 0.089009 30 6 0 -0.827801 10.929823 0.836436 31 6 0 -0.939403 10.449645 2.130135 32 1 0 4.007931 11.647185 6.157390 33 1 0 0.960239 12.445470 3.443395 34 1 0 0.944297 8.018619 5.319620 35 1 0 -2.230682 8.930545 4.106709 36 1 0 -2.751812 7.052542 8.932892 37 1 0 -1.038857 6.806190 10.468496 38 1 0 0.634337 5.812791 11.976571 39 1 0 3.215018 5.056840 8.623773 40 1 0 1.516957 6.032193 7.104681 41 1 0 1.949471 8.739795 2.406817 42 1 0 0.429806 10.968734 -0.926751 43 1 0 -1.624423 11.544377 0.431898 44 1 0 -0.941872 11.060915 4.837148 45 1 0 -0.279917 10.058412 6.145531 46 1 0 -0.449795 6.490517 3.621299 47 1 0 -2.227591 6.459939 3.592028 48 1 0 -1.333201 7.398124 2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862891 0.000000 3 F 8.714643 5.418178 0.000000 4 O 4.646099 4.234457 4.783068 0.000000 5 N 5.422778 3.916807 5.538743 2.805774 0.000000 6 N 5.875163 5.210248 6.189126 3.065669 1.347845 7 N 7.611288 5.392339 5.444130 4.367916 2.189211 8 N 2.554531 5.226129 7.428163 2.772403 4.306228 9 N 9.348535 12.634306 13.168781 9.007103 10.025982 10 C 7.164600 5.888394 6.085686 3.978599 2.076536 11 C 6.596584 4.084515 5.052948 3.695510 1.347943 12 C 4.077579 3.013882 5.791306 2.418210 1.439194 13 C 4.024883 2.879981 4.873376 1.398300 2.478042 14 C 2.843211 2.987576 5.884654 2.433079 3.831969 15 C 3.720677 3.814936 5.626803 2.923919 5.021893 16 C 1.737436 4.190674 7.170052 2.938067 4.229666 17 C 1.715597 6.278320 9.534984 4.988514 5.865290 18 C 2.543125 6.299274 8.794424 4.084568 5.260341 19 C 8.189817 11.518088 12.267758 7.973484 9.028479 20 C 3.982412 7.579583 9.494207 4.756216 5.943134 21 C 4.703172 8.664347 10.843526 6.081378 6.940735 22 C 6.076482 9.888130 11.639453 6.962806 7.835139 23 C 6.764797 10.159785 11.227499 6.761013 7.865684 24 C 6.291200 9.254650 9.928267 5.596553 6.996567 25 C 4.975423 7.937390 8.991591 4.461719 5.984705 26 C 5.246054 2.374825 3.619987 2.348883 3.001183 27 C 6.417187 3.624639 2.345338 2.637188 3.612157 28 C 7.585804 4.080052 1.338132 4.022624 4.629548 29 C 7.818358 3.615857 2.346952 4.932885 5.117176 30 C 6.893065 2.343497 3.604925 4.785203 4.703489 31 C 5.569085 1.354863 4.063583 3.674890 3.686225 32 H 7.937948 6.962801 6.751008 4.709413 3.118294 33 H 6.803120 3.489855 4.763435 4.164091 2.137321 34 H 4.155316 4.775575 5.736690 0.973682 3.115685 35 H 2.840160 2.258886 6.215948 3.351962 4.126040 36 H 2.453375 7.187449 10.614177 6.052204 6.790014 37 H 4.428949 8.670652 11.367328 6.587763 7.206718 38 H 6.778183 10.749913 12.685342 7.987532 8.689593 39 H 7.116374 9.699398 9.771941 5.778083 7.315224 40 H 4.911492 7.319263 7.985820 3.600260 5.480311 41 H 6.564643 4.511351 2.593063 2.236707 3.702406 42 H 8.854150 4.505729 2.586262 5.975899 6.082618 43 H 7.323775 2.552230 4.506329 5.753574 5.442468 44 H 4.157469 2.306824 6.090337 3.354827 2.077632 45 H 3.481525 3.826035 6.745260 2.735477 2.035654 46 H 4.211269 4.651129 5.515675 2.569157 5.112907 47 H 3.483166 4.396324 6.601539 3.912427 5.936565 48 H 4.615693 3.492188 4.898578 3.310921 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340951 6.321045 0.000000 9 N 8.993311 11.022457 7.623170 0.000000 10 C 1.320533 1.357555 5.615740 9.702976 0.000000 11 C 2.204909 1.317445 5.583151 11.157956 2.082319 12 C 2.418124 3.593574 3.333814 9.964112 3.456343 13 C 3.285348 4.348509 2.954335 9.976360 4.247261 14 C 4.581781 5.849132 2.474950 10.037631 5.682165 15 C 5.693217 6.839951 3.174216 10.358634 6.702292 16 C 4.650545 6.370738 1.302456 8.884082 5.912357 17 C 5.929080 7.971737 2.304212 7.761575 7.247743 18 C 5.119827 7.256047 1.376536 6.859498 6.414659 19 C 8.059092 10.155998 6.478418 1.161681 8.859251 20 C 5.473965 7.709476 2.456999 5.391649 6.673736 21 C 6.385270 8.648199 3.727501 4.830124 7.546571 22 C 7.093631 9.338941 4.870021 3.507946 8.134652 23 C 7.006553 9.182980 5.080944 2.591387 7.935500 24 C 6.179714 8.297571 4.239235 3.512036 7.101451 25 C 5.359516 7.519694 2.858692 4.834259 6.427797 26 C 4.036598 4.305309 4.417421 11.320620 4.632364 27 C 4.396483 4.328285 5.191054 11.506943 4.711984 28 C 5.485424 4.904443 6.542941 12.825824 5.567706 29 C 6.184097 5.421997 7.205716 13.902165 6.274233 30 C 5.934280 5.399200 6.674548 13.757637 6.213883 31 C 4.929892 4.865889 5.341756 12.530831 5.446240 32 H 2.098705 2.148564 6.224011 9.357273 1.081327 33 H 3.232982 2.146807 6.088796 12.119023 3.143458 34 H 3.106967 4.826352 1.961930 8.135975 4.195050 35 H 5.080128 6.129910 3.319106 10.934102 6.133268 36 H 6.794877 8.868303 3.346602 7.716483 8.101824 37 H 6.768135 9.004259 4.069451 5.634595 7.966418 38 H 7.928956 10.162243 5.831145 3.484719 8.942150 39 H 6.435987 8.413654 4.879573 3.492874 7.220029 40 H 4.950939 6.986149 2.505186 5.651432 5.987529 41 H 4.163725 4.335496 4.943156 10.708587 4.467776 42 H 7.129593 6.142022 8.281592 14.906465 7.096996 43 H 6.733349 6.106711 7.428066 14.660755 7.000894 44 H 3.250876 3.984205 4.059848 10.900740 4.122417 45 H 2.487656 4.185903 2.716064 9.138241 3.728527 46 H 5.559367 6.814841 2.986331 9.628147 6.538371 47 H 6.593634 7.846264 3.479748 10.549788 7.670565 48 H 6.047758 6.848034 4.177151 11.314934 6.911506 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511768 1.501187 2.480221 17 C 7.171017 4.752175 4.800033 3.910670 4.681101 18 C 6.593306 4.336868 4.250165 3.666145 4.352801 19 C 10.202785 8.888160 8.893335 8.907451 9.258991 20 C 7.271314 5.300895 5.255671 4.925311 5.481083 21 C 8.272295 6.345548 6.501985 6.139199 6.773109 22 C 9.127230 7.416852 7.563693 7.334287 7.885266 23 C 9.096407 7.600754 7.594309 7.530714 7.930753 24 C 8.191783 6.751628 6.558825 6.582101 6.864912 25 C 7.234126 5.558585 5.305980 5.221486 5.556744 26 C 3.230170 2.504414 1.521250 2.531927 2.999772 27 C 3.569424 3.558454 2.528498 3.625198 3.677370 28 C 4.230522 4.694247 3.802970 4.775325 4.685270 29 C 4.586158 5.051947 4.343664 5.125008 5.128705 30 C 4.320989 4.372158 3.842952 4.418889 4.665597 31 C 3.655466 3.097695 2.557469 3.116085 3.629438 32 H 3.125896 4.441735 5.175464 6.581354 7.545516 33 H 1.081481 2.862225 3.513108 4.834734 5.836057 34 H 4.224109 2.612100 1.920590 2.522130 3.114199 35 H 4.919235 2.756659 2.168321 1.093924 2.157350 36 H 8.097513 5.711072 5.859852 4.948267 5.682671 37 H 8.542699 6.506179 6.797132 6.307351 7.053594 38 H 9.975597 8.282269 8.528544 8.268692 8.867396 39 H 8.417558 7.205668 6.898366 7.057246 7.205209 40 H 6.667162 5.065732 4.582054 4.589954 4.777624 41 H 3.818481 3.793144 2.718168 3.868247 3.826080 42 H 5.414347 6.097517 5.427264 6.178236 6.098913 43 H 5.003260 5.053279 4.690701 5.090461 5.379726 44 H 2.758366 1.091995 2.186481 2.829828 4.238529 45 H 3.312803 1.091705 2.178380 2.733831 4.167885 46 H 5.954827 4.192829 2.758010 2.160459 1.092079 47 H 6.793760 4.714332 3.506117 2.173486 1.093150 48 H 5.798514 4.234342 2.812097 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731676 6.613833 5.697837 0.000000 20 C 3.591267 2.536239 1.467994 4.229979 0.000000 21 C 4.719335 3.032382 2.501762 3.717439 1.401130 22 C 5.973000 4.409442 3.771987 2.451849 2.422367 23 C 6.318628 5.208977 4.268148 1.429709 2.800275 24 C 5.530932 4.941833 3.759071 2.453570 2.421994 25 C 4.147838 3.761049 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739578 10.265871 6.742928 27 C 4.873268 7.233877 6.554311 10.517450 7.367855 28 C 6.129253 8.526843 7.908899 11.856991 8.750571 29 C 6.570032 8.971565 8.541868 12.893605 9.534150 30 C 5.856056 8.187010 7.939918 12.698221 9.067044 31 C 4.508420 6.820103 6.580715 11.450629 7.731522 32 H 6.688318 7.830222 6.908307 8.609359 6.949220 33 H 5.700574 7.607690 7.159487 11.135428 7.986553 34 H 2.483594 4.219900 3.197884 7.076823 3.786493 35 H 2.118836 4.259072 4.327729 9.790433 5.694046 36 H 3.491325 1.080408 2.211995 6.608834 2.937744 37 H 4.827941 2.745144 2.728077 4.583871 2.160436 38 H 6.864513 5.076600 4.648538 2.669478 3.407051 39 H 6.172376 5.881470 4.629478 2.673093 3.406299 40 H 3.761170 4.026017 2.677764 4.596302 2.148631 41 H 4.897255 7.141834 6.286027 9.762338 6.913249 42 H 7.636816 10.040793 9.621037 13.913822 10.607290 43 H 6.494983 8.736942 8.632566 13.583270 9.834331 44 H 3.382130 5.117597 4.973202 9.809827 6.076313 45 H 2.537406 3.880342 3.478092 8.047429 4.408005 46 H 2.758994 4.803007 4.190967 8.565581 5.084135 47 H 2.698367 4.505260 4.412775 9.441865 5.596090 48 H 3.433132 5.713486 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401178 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012613 9.050674 9.006030 7.897750 6.689883 27 C 8.695196 9.599910 9.356588 8.136453 7.054976 28 C 10.079010 10.984770 10.719853 9.480504 8.422932 29 C 10.824646 11.830397 11.693698 10.510587 9.371503 30 C 10.292285 11.397800 11.423674 10.334742 9.106945 31 C 8.933761 10.062855 10.147776 9.108606 7.848833 32 H 7.726373 8.140376 7.832500 7.055624 6.582517 33 H 9.019292 9.958257 9.980333 9.054465 8.016798 34 H 5.113293 5.994091 5.829336 4.705894 3.525521 35 H 6.797085 8.064157 8.390535 7.529043 6.155330 36 H 2.933263 4.254302 5.276098 5.284488 4.287101 37 H 1.085477 2.134141 3.389802 3.870899 3.400425 38 H 2.148723 1.084826 2.155047 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258624 9.048263 8.672588 7.399978 6.420439 42 H 11.903647 12.898397 12.733807 11.531289 10.414149 43 H 11.011556 12.169535 12.280096 11.238610 9.978220 44 H 7.040229 8.188943 8.494821 7.714717 6.486250 45 H 5.352188 6.446473 6.739393 6.015301 4.828195 46 H 6.441303 7.424577 7.300426 6.139722 4.911859 47 H 6.796931 7.949377 8.099229 7.128060 5.817954 48 H 7.831940 8.930475 8.926178 7.808721 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611156 5.560096 6.390698 7.185729 7.225750 33 H 3.025397 3.438817 3.827258 3.878878 3.505782 34 H 3.193729 3.607716 4.993598 5.873770 5.631553 35 H 2.748973 4.031459 4.988179 5.038062 4.081651 36 H 7.280637 8.309339 9.596968 10.010470 9.180835 37 H 8.314877 9.137440 10.505970 11.136345 10.479765 38 H 10.029695 10.623260 12.008895 12.824300 12.346030 39 H 8.121717 8.175744 9.467935 10.592342 10.558358 40 H 5.868475 6.119185 7.467292 8.466231 8.293104 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715348 3.948759 4.877121 4.928629 4.004484 45 H 3.453039 4.474036 5.692961 6.109530 5.407959 46 H 3.322210 3.670066 4.771206 5.480180 5.254122 47 H 4.008766 4.737808 5.665792 5.992552 5.434388 48 H 2.662394 3.192080 3.949809 4.272454 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490685 0.000000 33 H 3.052312 4.158299 0.000000 34 H 4.430692 4.822261 4.808065 0.000000 35 H 2.807474 7.106737 4.793397 3.518985 0.000000 36 H 7.816818 8.631817 8.543861 5.258351 5.204855 37 H 9.100160 8.215286 9.227671 5.649231 6.812170 38 H 10.996789 8.904164 10.812665 7.019739 8.936635 39 H 9.407916 7.081271 9.301193 4.984549 8.066294 40 H 7.091805 6.215340 7.405746 2.731349 5.606521 41 H 3.368342 5.172715 3.973047 3.164632 4.516602 42 H 3.389504 7.965446 4.643306 6.927123 6.047158 43 H 2.133472 8.032138 4.069591 6.551269 4.550154 44 H 2.775172 5.156287 2.734513 3.611922 2.594812 45 H 4.087957 4.572743 3.812816 2.518250 3.038810 46 H 4.258871 7.272847 6.122199 2.676357 3.059561 47 H 4.440081 8.507076 6.783136 3.933819 2.523648 48 H 3.086974 7.800587 5.644988 3.769885 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313651 0.000000 38 H 4.718789 2.461851 0.000000 39 H 6.299320 4.955672 4.297980 0.000000 40 H 4.754561 4.294940 4.956053 2.478380 0.000000 41 H 8.218183 8.812469 10.093420 7.335960 5.439495 42 H 11.075730 12.220286 13.896808 11.572398 9.489743 43 H 9.680624 11.114252 13.085586 11.515865 9.207523 44 H 6.009830 7.058624 8.999922 8.226006 6.039503 45 H 4.786951 5.462688 7.270638 6.585740 4.512113 46 H 5.816199 6.879735 8.452528 6.364828 4.026428 47 H 5.399149 6.987044 8.883129 7.543814 5.152022 48 H 6.713364 8.115237 9.923419 8.071538 5.684154 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953656 2.529258 0.000000 44 H 4.433280 5.925582 4.483954 0.000000 45 H 4.548286 7.165861 6.054865 1.776250 0.000000 46 H 3.505809 6.443049 6.090446 4.754889 4.373840 47 H 4.904112 6.914503 6.016789 4.936839 4.823155 48 H 3.546368 5.176251 4.590449 4.427824 4.729063 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340534 0.0735364 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082050378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4707896711 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000045 0.000018 -0.000025 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000000613 -0.000000922 2 9 0.000000157 -0.000000366 -0.000000364 3 9 0.000000780 0.000000844 0.000000413 4 8 -0.000000100 0.000000327 0.000000201 5 7 -0.000000248 -0.000000057 0.000001083 6 7 -0.000001399 0.000000535 0.000000351 7 7 -0.000000634 0.000000635 0.000000711 8 7 -0.000000191 -0.000000500 0.000000155 9 7 -0.000000311 0.000000445 -0.000000018 10 6 -0.000000331 0.000000243 0.000000688 11 6 -0.000001243 0.000000660 -0.000000015 12 6 0.000000509 -0.000000081 0.000000078 13 6 0.000000230 -0.000000071 -0.000000253 14 6 0.000000199 -0.000000226 -0.000000245 15 6 0.000000781 -0.000000081 -0.000000088 16 6 -0.000000482 -0.000000406 -0.000000525 17 6 -0.000000261 -0.000000836 -0.000000921 18 6 0.000000521 -0.000000590 -0.000000179 19 6 -0.000000167 -0.000000005 0.000000751 20 6 -0.000000043 -0.000000046 -0.000000475 21 6 -0.000000583 -0.000000520 -0.000000313 22 6 -0.000000454 -0.000000183 0.000000085 23 6 0.000000214 -0.000000052 -0.000000357 24 6 0.000000044 0.000000189 0.000000083 25 6 0.000000081 0.000000117 -0.000000117 26 6 0.000000068 0.000000001 0.000000222 27 6 0.000000595 0.000000347 0.000000246 28 6 0.000000705 0.000000513 0.000000579 29 6 0.000000349 0.000000334 0.000000075 30 6 0.000000112 0.000000105 0.000000073 31 6 0.000000188 0.000000155 0.000000162 32 1 -0.000000784 0.000000775 0.000000932 33 1 -0.000000469 0.000000393 0.000000366 34 1 0.000000249 0.000000338 -0.000000065 35 1 0.000000369 -0.000000887 -0.000000246 36 1 -0.000000518 -0.000000970 -0.000000443 37 1 -0.000000600 -0.000000655 -0.000000222 38 1 -0.000000622 -0.000000371 -0.000000061 39 1 0.000000183 0.000000421 0.000000278 40 1 0.000000255 0.000000138 0.000000113 41 1 0.000000281 0.000000724 0.000000128 42 1 0.000000596 0.000000489 0.000000151 43 1 0.000000275 -0.000000122 -0.000000150 44 1 -0.000000583 -0.000000313 -0.000000147 45 1 -0.000000447 -0.000000050 -0.000000335 46 1 0.000000619 -0.000000006 -0.000000386 47 1 0.000000679 -0.000000609 -0.000000691 48 1 0.000000788 -0.000000116 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000150 Search for a local minimum. Step number 115 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= -1.04D-09 DEPred=-1.11D-09 R= 9.34D-01 Trust test= 9.34D-01 RLast= 3.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00218 0.00270 0.00284 0.00332 0.00431 Eigenvalues --- 0.00692 0.00796 0.01054 0.01356 0.01503 Eigenvalues --- 0.01667 0.01847 0.01897 0.02005 0.02079 Eigenvalues --- 0.02113 0.02119 0.02141 0.02169 0.02190 Eigenvalues --- 0.02209 0.02217 0.02233 0.02236 0.02270 Eigenvalues --- 0.02275 0.02330 0.02386 0.02425 0.02441 Eigenvalues --- 0.02640 0.03398 0.03624 0.04349 0.04735 Eigenvalues --- 0.04942 0.05108 0.05202 0.05349 0.05594 Eigenvalues --- 0.05646 0.05769 0.06100 0.06821 0.07193 Eigenvalues --- 0.07315 0.08064 0.08635 0.09286 0.11798 Eigenvalues --- 0.13042 0.14415 0.14608 0.14856 0.15054 Eigenvalues --- 0.15394 0.15644 0.15723 0.15785 0.15874 Eigenvalues --- 0.15962 0.15971 0.15998 0.17008 0.18346 Eigenvalues --- 0.18419 0.19127 0.19393 0.20229 0.21035 Eigenvalues --- 0.21654 0.22216 0.22346 0.22598 0.22794 Eigenvalues --- 0.23368 0.23599 0.23761 0.24103 0.24599 Eigenvalues --- 0.24660 0.24936 0.25712 0.25849 0.26875 Eigenvalues --- 0.27766 0.28805 0.29844 0.30750 0.31035 Eigenvalues --- 0.32144 0.33800 0.34001 0.34313 0.34466 Eigenvalues --- 0.34588 0.34778 0.34910 0.35242 0.35387 Eigenvalues --- 0.35461 0.35549 0.35604 0.35660 0.35893 Eigenvalues --- 0.36151 0.36493 0.36857 0.37255 0.37695 Eigenvalues --- 0.38704 0.39250 0.40883 0.41365 0.42224 Eigenvalues --- 0.43622 0.43747 0.44969 0.45456 0.46127 Eigenvalues --- 0.46414 0.47452 0.47542 0.47801 0.48029 Eigenvalues --- 0.48538 0.49932 0.50081 0.51661 0.52296 Eigenvalues --- 0.52859 0.53488 0.55194 0.57677 0.60371 Eigenvalues --- 0.61588 0.66083 1.25939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.33981172D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17896682D-03 Quartic linear search produced a step of -0.01757. Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 -0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 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1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91553 0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 -0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93709 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 -0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 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Maximum Force 0.000001 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=-2.864513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932640 6.655185 2 9 0 -2.048453 10.786330 2.831788 3 9 0 2.369580 9.510059 -0.033307 4 8 0 1.063257 8.401859 4.432468 5 7 0 1.116167 11.122825 5.115052 6 7 0 2.082070 10.826779 6.007280 7 7 0 2.796610 12.409245 4.554801 8 7 0 -0.504011 7.371633 6.474173 9 7 0 3.790343 4.335424 11.992565 10 6 0 3.063921 11.625402 5.630483 11 6 0 1.562607 12.059138 4.254262 12 6 0 -0.124541 10.393502 5.118206 13 6 0 -0.076256 9.167877 4.167953 14 6 0 -1.366549 8.305739 4.350766 15 6 0 -1.345557 7.084258 3.427062 16 6 0 -1.491311 7.859256 5.778578 17 6 0 -2.204459 7.262010 8.025254 18 6 0 -0.879873 7.033824 7.754588 19 6 0 3.001860 4.798017 11.275762 20 6 0 0.115775 6.469316 8.673839 21 6 0 -0.119575 6.404949 10.053561 22 6 0 0.820872 5.856410 10.908800 23 6 0 2.028332 5.364761 10.395357 24 6 0 2.278118 5.434469 9.019408 25 6 0 1.329003 5.981852 8.171423 26 6 0 0.036603 9.654008 2.730894 27 6 0 1.163758 9.344264 1.971466 28 6 0 1.277953 9.821954 0.674978 29 6 0 0.301310 10.612548 0.089009 30 6 0 -0.827806 10.929828 0.836441 31 6 0 -0.939403 10.449650 2.130140 32 1 0 4.007956 11.647147 6.157355 33 1 0 0.960240 12.445479 3.443400 34 1 0 0.944306 8.018625 5.319620 35 1 0 -2.230680 8.930546 4.106714 36 1 0 -2.751821 7.052540 8.932888 37 1 0 -1.038901 6.806110 10.468493 38 1 0 0.634296 5.812722 11.976568 39 1 0 3.215052 5.056924 8.623793 40 1 0 1.516989 6.032269 7.104698 41 1 0 1.949466 8.739791 2.406809 42 1 0 0.429794 10.968735 -0.926751 43 1 0 -1.624428 11.544383 0.431905 44 1 0 -0.941864 11.060915 4.837148 45 1 0 -0.279908 10.058413 6.145530 46 1 0 -0.449801 6.490516 3.621297 47 1 0 -2.227597 6.459943 3.592030 48 1 0 -1.333207 7.398128 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862886 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646100 4.234456 4.783067 0.000000 5 N 5.422782 3.916802 5.538741 2.805775 0.000000 6 N 5.875168 5.210240 6.189112 3.065656 1.347844 7 N 7.611291 5.392333 5.444114 4.367907 2.189211 8 N 2.554530 5.226129 7.428168 2.772409 4.306231 9 N 9.348537 12.634301 13.168789 9.007106 10.025977 10 C 7.164605 5.888387 6.085663 3.978583 2.076536 11 C 6.596587 4.084510 5.052946 3.695510 1.347943 12 C 4.077582 3.013877 5.791304 2.418210 1.439193 13 C 4.024882 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433078 3.831969 15 C 3.720670 3.814938 5.626803 2.923919 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229668 17 C 1.715597 6.278317 9.534986 4.988520 5.865298 18 C 2.543125 6.299273 8.794430 4.084576 5.260348 19 C 8.189819 11.518084 12.267769 7.973490 9.028477 20 C 3.982412 7.579581 9.494216 4.756224 5.943138 21 C 4.703172 8.664357 10.843547 6.081401 6.940770 22 C 6.076482 9.888137 11.639474 6.962825 7.835167 23 C 6.764798 10.159782 11.227510 6.761020 7.865683 24 C 6.291202 9.254636 9.928265 5.596545 6.996537 25 C 4.975424 7.937375 8.991587 4.461708 5.984673 26 C 5.246050 2.374825 3.619987 2.348882 3.001181 27 C 6.417183 3.624639 2.345338 2.637187 3.612156 28 C 7.585799 4.080052 1.338132 4.022623 4.629546 29 C 7.818351 3.615856 2.346953 4.932884 5.117174 30 C 6.893058 2.343497 3.604925 4.785202 4.703486 31 C 5.569080 1.354863 4.063583 3.674889 3.686221 32 H 7.937954 6.962793 6.750979 4.709393 3.118294 33 H 6.803122 3.489853 4.763446 4.164100 2.137322 34 H 4.155322 4.775574 5.736690 0.973682 3.115676 35 H 2.840153 2.258889 6.215948 3.351961 4.126041 36 H 2.453374 7.187443 10.614179 6.052211 6.790024 37 H 4.428949 8.670675 11.367360 6.587797 7.206780 38 H 6.778183 10.749927 12.685370 7.987558 8.689637 39 H 7.116376 9.699376 9.771930 5.778063 7.315172 40 H 4.911494 7.319238 7.985803 3.600229 5.480248 41 H 6.564641 4.511350 2.593063 2.236707 3.702407 42 H 8.854143 4.505729 2.586262 5.975898 6.082617 43 H 7.323768 2.552230 4.506329 5.753573 5.442465 44 H 4.157471 2.306817 6.090333 3.354826 2.077632 45 H 3.481531 3.826029 6.745258 2.735479 2.035653 46 H 4.211265 4.651132 5.515676 2.569159 5.112910 47 H 3.483159 4.396327 6.601538 3.912428 5.936566 48 H 4.615685 3.492190 4.898577 3.310920 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340948 6.321045 0.000000 9 N 8.993304 11.022450 7.623168 0.000000 10 C 1.320533 1.357555 5.615737 9.702966 0.000000 11 C 2.204910 1.317445 5.583155 11.157952 2.082320 12 C 2.418122 3.593573 3.333817 9.964107 3.456341 13 C 3.285339 4.348503 2.954339 9.976359 4.247250 14 C 4.581774 5.849126 2.474951 10.037630 5.682157 15 C 5.693208 6.839943 3.174220 10.358638 6.702280 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929091 7.971747 2.304212 7.761580 7.247755 18 C 5.119833 7.256053 1.376536 6.859499 6.414665 19 C 8.059087 10.155995 6.478417 1.161681 8.859245 20 C 5.473968 7.709481 2.456998 5.391650 6.673740 21 C 6.385312 8.648240 3.727504 4.830126 7.546615 22 C 7.093664 9.338976 4.870023 3.507949 8.134689 23 C 7.006550 9.182979 5.080943 2.591387 7.935496 24 C 6.179673 8.297533 4.239230 3.512034 7.101405 25 C 5.359472 7.519654 2.858686 4.834257 6.427750 26 C 4.036587 4.305300 4.417424 11.320620 4.632350 27 C 4.396469 4.328271 5.191059 11.506947 4.711965 28 C 5.485410 4.904429 6.542945 12.825829 5.567687 29 C 6.184087 5.421986 7.205719 13.902168 6.274219 30 C 5.934271 5.399191 6.674550 13.757636 6.213871 31 C 4.929882 4.865880 5.341758 12.530829 5.446228 32 H 2.098706 2.148565 6.224005 9.357261 1.081327 33 H 3.232983 2.146807 6.088804 12.119022 3.143459 34 H 3.106945 4.826336 1.961941 8.135975 4.195026 35 H 5.080124 6.129907 3.319105 10.934098 6.133263 36 H 6.794892 8.868315 3.346602 7.716493 8.101840 37 H 6.768208 9.004332 4.069461 5.634597 7.966496 38 H 7.929010 10.162299 5.831149 3.484724 8.942210 39 H 6.435916 8.413585 4.879567 3.492871 7.219948 40 H 4.950855 6.986073 2.505175 5.651430 5.987441 41 H 4.163711 4.335483 4.943163 10.708594 4.467755 42 H 7.129583 6.142011 8.281595 14.906469 7.096982 43 H 6.733341 6.106704 7.428067 14.660753 7.000885 44 H 3.250878 3.984206 4.059849 10.900734 4.122420 45 H 2.487657 4.185904 2.716066 9.138236 3.728529 46 H 5.559358 6.814834 2.986338 9.628155 6.538358 47 H 6.593627 7.846258 3.479753 10.549794 7.670555 48 H 6.047747 6.848024 4.177155 11.314940 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954074 2.511769 1.501186 2.480220 17 C 7.171026 4.752182 4.800036 3.910668 4.681097 18 C 6.593313 4.336874 4.250169 3.666146 4.352802 19 C 10.202784 8.888157 8.893336 8.907451 9.258997 20 C 7.271320 5.300897 5.255675 4.925311 5.481087 21 C 8.272332 6.345574 6.502003 6.139204 6.773108 22 C 9.127260 7.416872 7.563707 7.334291 7.885266 23 C 9.096408 7.600752 7.594310 7.530714 7.930759 24 C 8.191753 6.751604 6.558813 6.582097 6.864922 25 C 7.234095 5.558559 5.305967 5.221481 5.556755 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569423 3.558453 2.528498 3.625197 3.677370 28 C 4.230519 4.694244 3.802969 4.775324 4.685270 29 C 4.586155 5.051945 4.343663 5.125007 5.128704 30 C 4.320985 4.372155 3.842951 4.418888 4.665597 31 C 3.655462 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175451 6.581343 7.545500 33 H 1.081481 2.862226 3.513115 4.834740 5.836065 34 H 4.224101 2.612095 1.920589 2.522134 3.114208 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097522 5.711079 5.859855 4.948264 5.682666 37 H 8.542764 6.506228 6.797163 6.307362 7.053591 38 H 9.975645 8.282301 8.528565 8.268698 8.867394 39 H 8.417505 7.205629 6.898344 7.057239 7.205223 40 H 6.667100 5.065681 4.582024 4.589946 4.777642 41 H 3.818482 3.793143 2.718167 3.868246 3.826080 42 H 5.414345 6.097515 5.427263 6.178235 6.098912 43 H 5.003256 5.053276 4.690700 5.090461 5.379726 44 H 2.758365 1.091994 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733831 4.167886 46 H 5.954829 4.192831 2.758012 2.160460 1.092078 47 H 6.793761 4.714334 3.506118 2.173487 1.093150 48 H 5.798512 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739582 10.265874 6.742932 27 C 4.873268 7.233879 6.554316 10.517457 7.367862 28 C 6.129253 8.526844 7.908904 11.856999 8.750578 29 C 6.570030 8.971564 8.541871 12.893610 9.534154 30 C 5.856054 8.187008 7.939920 12.698223 9.067046 31 C 4.508419 6.820101 6.580716 11.450629 7.731523 32 H 6.688313 7.830235 6.908313 8.609350 6.949223 33 H 5.700579 7.607697 7.159495 11.135430 7.986560 34 H 2.483601 4.219910 3.197895 7.076827 3.786503 35 H 2.118834 4.259067 4.327727 9.790430 5.694043 36 H 3.491324 1.080408 2.211997 6.608842 2.937748 37 H 4.827949 2.745139 2.728080 4.583871 2.160437 38 H 6.864517 5.076599 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677764 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762348 6.913258 42 H 7.636815 10.040791 9.621040 13.913828 10.607295 43 H 6.494982 8.736938 8.632566 13.583270 9.834332 44 H 3.382130 5.117602 4.973205 9.809822 6.076313 45 H 2.537408 3.880351 3.478098 8.047425 4.408007 46 H 2.758996 4.803006 4.190972 8.565592 5.084143 47 H 2.698367 4.505254 4.412776 9.441872 5.596093 48 H 3.433131 5.713482 5.405732 10.231512 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050689 9.006033 7.897741 6.689872 27 C 8.695216 9.599929 9.356595 8.136448 7.054969 28 C 10.079030 10.984788 10.719861 9.480500 8.422926 29 C 10.824663 11.830412 11.693703 10.510580 9.371495 30 C 10.292300 11.397812 11.423676 10.334732 9.106935 31 C 8.933775 10.062867 10.147776 9.108595 7.848821 32 H 7.726421 8.140416 7.832493 7.055570 6.582464 33 H 9.019326 9.958286 9.980336 9.054443 8.016774 34 H 5.113315 5.994109 5.829341 4.705885 3.525510 35 H 6.797087 8.064158 8.390533 7.529036 6.155323 36 H 2.933259 4.254303 5.276105 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258646 9.048285 8.672598 7.399975 6.420435 42 H 11.903664 12.898414 12.733813 11.531283 10.414142 43 H 11.011568 12.169546 12.280096 11.238600 9.978208 44 H 7.040253 8.188960 8.494818 7.714693 6.486225 45 H 5.352216 6.446494 6.739390 6.015275 4.828166 46 H 6.441304 7.424581 7.300436 6.139738 4.911877 47 H 6.796924 7.949373 8.099236 7.128078 5.817973 48 H 7.831941 8.930477 8.926184 7.808731 6.529249 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390673 7.185711 7.225736 33 H 3.025406 3.438828 3.827268 3.878886 3.505786 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081651 36 H 7.280637 8.309341 9.596969 10.010467 9.180830 37 H 8.314906 9.137472 10.506001 11.136373 10.479791 38 H 10.029716 10.623285 12.008921 12.824323 12.346050 39 H 8.121698 8.175729 9.467921 10.592327 10.558340 40 H 5.868450 6.119163 7.467272 8.466211 8.293082 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948755 4.877117 4.928624 4.004479 45 H 3.453037 4.474035 5.692959 6.109527 5.407955 46 H 3.322211 3.670067 4.771206 5.480180 5.254122 47 H 4.008766 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192079 3.949808 4.272452 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822232 4.808065 0.000000 35 H 2.807475 7.106731 4.793403 3.518988 0.000000 36 H 7.816814 8.631836 8.543867 5.258363 5.204848 37 H 9.100187 8.215371 9.227729 5.649265 6.812179 38 H 10.996807 8.904232 10.812709 7.019763 8.936639 39 H 9.407896 7.081176 9.301150 4.984528 8.066284 40 H 7.091780 6.215242 7.405696 2.731315 5.606509 41 H 3.368342 5.172687 3.973060 3.164632 4.516601 42 H 3.389503 7.965428 4.643313 6.927122 6.047157 43 H 2.133472 8.032128 4.069592 6.551268 4.550155 44 H 2.775165 5.156291 2.734511 3.611917 2.594813 45 H 4.087952 4.572745 3.812815 2.518246 3.038809 46 H 4.258873 7.272829 6.122209 2.676370 3.059560 47 H 4.440082 8.507062 6.783143 3.933831 2.523646 48 H 3.086975 7.800567 5.644996 3.769892 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812502 10.093448 7.335946 5.439474 42 H 11.075727 12.220315 13.896832 11.572384 9.489725 43 H 9.680618 11.114277 13.085603 11.515846 9.207501 44 H 6.009834 7.058670 8.999952 8.225968 6.039456 45 H 4.786960 5.462742 7.270671 6.585699 4.512059 46 H 5.816198 6.879733 8.452528 6.364849 4.026455 47 H 5.399143 6.987028 8.883119 7.543840 5.152055 48 H 6.713359 8.115236 9.923419 8.071552 5.684169 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925578 4.483949 0.000000 45 H 4.548286 7.165858 6.054861 1.776249 0.000000 46 H 3.505810 6.443049 6.090447 4.754889 4.373843 47 H 4.904111 6.914501 6.016788 4.936839 4.823156 48 H 3.546366 5.176248 4.590449 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087939253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713785365 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000022 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000164 -0.000000757 -0.000000728 2 9 -0.000000019 -0.000000355 -0.000000282 3 9 0.000000773 0.000000848 0.000000422 4 8 0.000000230 0.000000219 0.000000201 5 7 -0.000000603 0.000000218 0.000000241 6 7 -0.000000508 0.000000286 0.000000619 7 7 -0.000000787 0.000000544 0.000000789 8 7 -0.000000095 -0.000000236 -0.000000195 9 7 -0.000000231 0.000000326 0.000000313 10 6 -0.000000757 0.000000716 0.000000580 11 6 -0.000000396 0.000000473 0.000000438 12 6 -0.000000402 -0.000000198 0.000000074 13 6 0.000000067 -0.000000033 -0.000000035 14 6 0.000000192 -0.000000332 -0.000000264 15 6 0.000000699 -0.000000208 -0.000000414 16 6 0.000000269 -0.000000490 -0.000000271 17 6 -0.000000168 -0.000000783 -0.000000455 18 6 0.000000183 -0.000000438 -0.000000470 19 6 -0.000000010 0.000000049 0.000000361 20 6 -0.000000094 -0.000000292 -0.000000270 21 6 -0.000000394 -0.000000369 -0.000000343 22 6 -0.000000425 -0.000000248 -0.000000054 23 6 -0.000000181 0.000000040 -0.000000046 24 6 0.000000010 0.000000206 -0.000000013 25 6 0.000000030 0.000000039 -0.000000012 26 6 0.000000213 0.000000150 0.000000044 27 6 0.000000482 0.000000432 0.000000167 28 6 0.000000529 0.000000554 0.000000244 29 6 0.000000484 0.000000405 0.000000155 30 6 0.000000277 0.000000069 -0.000000013 31 6 0.000000077 -0.000000005 -0.000000123 32 1 -0.000000867 0.000000760 0.000000868 33 1 -0.000000519 0.000000254 0.000000400 34 1 0.000000132 0.000000154 0.000000019 35 1 0.000000158 -0.000000470 -0.000000433 36 1 -0.000000342 -0.000000960 -0.000000568 37 1 -0.000000517 -0.000000631 -0.000000338 38 1 -0.000000539 -0.000000378 -0.000000043 39 1 0.000000224 0.000000377 0.000000274 40 1 0.000000240 0.000000116 0.000000099 41 1 0.000000510 0.000000570 0.000000303 42 1 0.000000583 0.000000471 0.000000194 43 1 0.000000230 -0.000000098 -0.000000125 44 1 -0.000000484 -0.000000179 -0.000000059 45 1 -0.000000489 -0.000000196 0.000000038 46 1 0.000000775 -0.000000046 -0.000000291 47 1 0.000000817 -0.000000412 -0.000000602 48 1 0.000000807 -0.000000164 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000960 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000054 Search for a local minimum. Step number 116 out of a maximum of 288 All quantities 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 22 23 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 43 44 45 46 47 48 49 50 51 52 53 54 55 56 58 59 60 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 78 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 113 114 115 116 DE= -7.69D-11 DEPred=-2.86D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00041 0.00122 0.00181 0.00302 0.00463 Eigenvalues --- 0.00493 0.00740 0.00867 0.01094 0.01371 Eigenvalues --- 0.01585 0.01623 0.01641 0.01910 0.02043 Eigenvalues --- 0.02090 0.02092 0.02106 0.02144 0.02167 Eigenvalues --- 0.02173 0.02187 0.02216 0.02226 0.02232 Eigenvalues --- 0.02248 0.02270 0.02297 0.02332 0.02401 Eigenvalues --- 0.02442 0.02766 0.03343 0.03480 0.04380 Eigenvalues --- 0.04755 0.04971 0.05132 0.05192 0.05256 Eigenvalues --- 0.05424 0.05672 0.05808 0.06527 0.07158 Eigenvalues --- 0.07325 0.08009 0.08393 0.09462 0.10959 Eigenvalues --- 0.11773 0.13918 0.14109 0.14481 0.14800 Eigenvalues --- 0.15320 0.15426 0.15646 0.15773 0.15801 Eigenvalues --- 0.15929 0.15970 0.15993 0.16330 0.18066 Eigenvalues --- 0.18251 0.18518 0.19130 0.20027 0.20465 Eigenvalues --- 0.21522 0.22025 0.22256 0.22326 0.22518 Eigenvalues --- 0.22972 0.23349 0.23634 0.23687 0.24151 Eigenvalues --- 0.24691 0.24857 0.24957 0.25858 0.26204 Eigenvalues --- 0.26808 0.27911 0.29664 0.30015 0.30830 Eigenvalues --- 0.31525 0.32758 0.34024 0.34114 0.34404 Eigenvalues --- 0.34573 0.34646 0.34911 0.35094 0.35327 Eigenvalues --- 0.35388 0.35444 0.35567 0.35628 0.35814 Eigenvalues --- 0.36010 0.36196 0.36794 0.37054 0.37560 Eigenvalues --- 0.37811 0.38910 0.39528 0.40090 0.41827 Eigenvalues --- 0.42451 0.43434 0.44362 0.45157 0.45936 Eigenvalues --- 0.46200 0.46807 0.47459 0.47761 0.47882 Eigenvalues --- 0.48802 0.49068 0.49956 0.50833 0.52565 Eigenvalues --- 0.53073 0.54310 0.55275 0.57677 0.58648 Eigenvalues --- 0.62240 0.68398 1.24491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.15296927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.05914189D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 0.00000 0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06302 R21 2.95279 -0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00001 -0.00001 2.77410 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64786 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00001 0.00001 2.64596 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 0.00000 0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56255 A2 1.86337 -0.00000 0.00000 0.00001 0.00001 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 0.00000 0.00001 0.00001 1.78352 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00001 -0.00001 2.01404 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14883 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00000 0.00001 0.00001 1.95210 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A17 1.85490 -0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 0.00001 0.00001 1.91611 A25 1.90543 0.00000 0.00000 -0.00001 -0.00001 1.90542 A26 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00001 0.00001 1.88711 A30 1.91513 0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00001 -0.00001 1.90900 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89274 A33 1.91514 0.00000 0.00000 0.00001 0.00001 1.91515 A34 1.93201 -0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 0.00000 0.00000 -0.00001 -0.00001 1.92706 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14003 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2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08875 A62 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00001 -0.00001 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 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-3.14087 -0.00000 0.00000 0.00004 0.00004 -3.14083 D30 0.88567 0.00000 0.00000 0.00001 0.00001 0.88568 D31 3.00945 0.00000 0.00000 0.00002 0.00002 3.00947 D32 -1.15990 0.00000 0.00000 0.00001 0.00001 -1.15988 D33 3.01983 0.00000 0.00000 0.00002 0.00002 3.01985 D34 -1.13957 -0.00000 0.00000 0.00003 0.00003 -1.13954 D35 0.97427 -0.00000 0.00000 0.00002 0.00002 0.97429 D36 -1.16879 -0.00000 0.00000 0.00002 0.00002 -1.16877 D37 0.95499 -0.00000 0.00000 0.00003 0.00003 0.95502 D38 3.06883 -0.00000 0.00000 0.00002 0.00002 3.06885 D39 -1.01890 -0.00000 0.00000 -0.00001 -0.00001 -1.01891 D40 1.10531 0.00000 0.00000 -0.00001 -0.00001 1.10531 D41 -3.11269 -0.00000 0.00000 -0.00001 -0.00001 -3.11270 D42 -3.13866 -0.00000 0.00000 -0.00002 -0.00002 -3.13868 D43 -1.01444 0.00000 0.00000 -0.00002 -0.00002 -1.01446 D44 1.05073 -0.00000 0.00000 -0.00001 -0.00001 1.05072 D45 1.04332 -0.00000 0.00000 -0.00001 -0.00001 1.04331 D46 -3.11565 0.00000 0.00000 -0.00001 -0.00001 -3.11566 D47 -1.05047 -0.00000 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0.01954 0.00000 0.00000 0.00001 0.00001 0.01955 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00001 -0.00001 -0.02520 D106 3.10742 -0.00000 0.00000 -0.00001 -0.00001 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00007 D109 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 -0.00000 0.00000 0.00001 0.00001 0.01285 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 -0.00001 -0.00001 -0.00160 D115 -0.00107 -0.00000 0.00000 0.00001 0.00001 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13981 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-3.849406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989599 7.932579 6.655159 2 9 0 -2.048483 10.786270 2.831796 3 9 0 2.369610 9.510153 -0.033270 4 8 0 1.063265 8.401864 4.432478 5 7 0 1.116161 11.122856 5.115044 6 7 0 2.082064 10.826836 6.007284 7 7 0 2.796622 12.409232 4.554745 8 7 0 -0.504012 7.371583 6.474155 9 7 0 3.790344 4.335450 11.992597 10 6 0 3.063929 11.625428 5.630455 11 6 0 1.562610 12.059136 4.254225 12 6 0 -0.124533 10.393513 5.118211 13 6 0 -0.076250 9.167880 4.167964 14 6 0 -1.366543 8.305734 4.350771 15 6 0 -1.345554 7.084264 3.427054 16 6 0 -1.491305 7.859232 5.778571 17 6 0 -2.204466 7.261938 8.025225 18 6 0 -0.879871 7.033781 7.754571 19 6 0 3.001860 4.798038 11.275789 20 6 0 0.115771 6.469287 8.673829 21 6 0 -0.119541 6.405040 10.053562 22 6 0 0.820904 5.856523 10.908818 23 6 0 2.028325 5.364763 10.395370 24 6 0 2.278065 5.434345 9.019400 25 6 0 1.328949 5.981717 8.171411 26 6 0 0.036606 9.654014 2.730908 27 6 0 1.163774 9.344309 1.971490 28 6 0 1.277969 9.822013 0.675008 29 6 0 0.301306 10.612580 0.089034 30 6 0 -0.827826 10.929822 0.836458 31 6 0 -0.939418 10.449632 2.130154 32 1 0 4.007963 11.647183 6.157327 33 1 0 0.960246 12.445464 3.443353 34 1 0 0.944328 8.018640 5.319633 35 1 0 -2.230678 8.930536 4.106728 36 1 0 -2.751839 7.052447 8.932850 37 1 0 -1.038827 6.806293 10.468496 38 1 0 0.634369 5.812934 11.976600 39 1 0 3.214965 5.056714 8.623787 40 1 0 1.516905 6.032040 7.104678 41 1 0 1.949494 8.739859 2.406835 42 1 0 0.429790 10.968780 -0.926723 43 1 0 -1.624462 11.544357 0.431918 44 1 0 -0.941872 11.060912 4.837166 45 1 0 -0.279873 10.058427 6.145537 46 1 0 -0.449828 6.490490 3.621308 47 1 0 -2.227620 6.459973 3.591973 48 1 0 -1.333156 7.398153 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862854 0.000000 3 F 8.714640 5.418175 0.000000 4 O 4.646101 4.234448 4.783068 0.000000 5 N 5.422830 3.916821 5.538689 2.805796 0.000000 6 N 5.875222 5.210257 6.189073 3.065690 1.347845 7 N 7.611341 5.392365 5.443976 4.367891 2.189212 8 N 2.554530 5.226112 7.428173 2.772414 4.306296 9 N 9.348540 12.634288 13.168808 9.007112 10.026009 10 C 7.164660 5.888415 6.085577 3.978589 2.076542 11 C 6.596633 4.084542 5.052838 3.695505 1.347942 12 C 4.077623 3.013890 5.791272 2.418214 1.439192 13 C 4.024887 2.879971 4.873371 1.398300 2.478051 14 C 2.843195 2.987539 5.884665 2.433081 3.831985 15 C 3.720643 3.814877 5.626831 2.923928 5.021910 16 C 1.737433 4.190642 7.170056 2.938068 4.229703 17 C 1.715598 6.278292 9.534987 4.988520 5.865356 18 C 2.543128 6.299249 8.794431 4.084573 5.260398 19 C 8.189821 11.518069 12.267787 7.973495 9.028508 20 C 3.982409 7.579557 9.494221 4.756223 5.943184 21 C 4.703164 8.664288 10.843513 6.081359 6.940728 22 C 6.076476 9.888077 11.639450 6.962793 7.835130 23 C 6.764793 10.159761 11.227522 6.761021 7.865718 24 C 6.291193 9.254651 9.928315 5.596585 6.996654 25 C 4.975414 7.937396 8.991641 4.461762 5.984811 26 C 5.246047 2.374821 3.619983 2.348883 3.001174 27 C 6.417184 3.624634 2.345337 2.637189 3.612123 28 C 7.585796 4.080049 1.338131 4.022624 4.629503 29 C 7.818341 3.615857 2.346952 4.932885 5.117143 30 C 6.893040 2.343498 3.604925 4.785202 4.703472 31 C 5.569063 1.354862 4.063581 3.674886 3.686218 32 H 7.938009 6.962820 6.750895 4.709400 3.118299 33 H 6.803168 3.489896 4.763325 4.164094 2.137324 34 H 4.155336 4.775565 5.736690 0.973680 3.115693 35 H 2.840137 2.258848 6.215963 3.351965 4.126052 36 H 2.453374 7.187420 10.614182 6.052214 6.790088 37 H 4.428947 8.670571 11.367294 6.587727 7.206673 38 H 6.778184 10.749846 12.685325 7.987508 8.689554 39 H 7.116370 9.699425 9.772020 5.778141 7.315349 40 H 4.911486 7.319304 7.985905 3.600349 5.480479 41 H 6.564648 4.511342 2.593060 2.236710 3.702366 42 H 8.854133 4.505731 2.586262 5.975900 6.082581 43 H 7.323747 2.552235 4.506329 5.753575 5.442458 44 H 4.157493 2.306843 6.090313 3.354830 2.077632 45 H 3.481603 3.826044 6.745222 2.735470 2.035642 46 H 4.211213 4.651102 5.515754 2.569202 5.112963 47 H 3.483144 4.396226 6.601553 3.912456 5.936590 48 H 4.615671 3.492126 4.898572 3.310889 5.229892 6 7 8 9 10 6 N 0.000000 7 N 2.263723 0.000000 8 N 4.341028 6.321094 0.000000 9 N 8.993346 11.022480 7.623175 0.000000 10 C 1.320534 1.357554 5.615802 9.703005 0.000000 11 C 2.204907 1.317446 5.583204 11.157980 2.082324 12 C 2.418117 3.593573 3.333864 9.964114 3.456342 13 C 3.285354 4.348489 2.954349 9.976362 4.247252 14 C 4.581798 5.849123 2.474945 10.037635 5.682169 15 C 5.693241 6.839926 3.174203 10.358665 6.702290 16 C 4.650585 6.370758 1.302453 8.884085 5.912387 17 C 5.929158 7.971810 2.304210 7.761579 7.247824 18 C 5.119896 7.256099 1.376534 6.859501 6.414722 19 C 8.059130 10.156025 6.478424 1.161682 8.859284 20 C 5.474030 7.709524 2.456998 5.391657 6.673796 21 C 6.385273 8.648197 3.727490 4.830140 7.546576 22 C 7.093629 9.338935 4.870016 3.507964 8.134651 23 C 7.006599 9.183013 5.080943 2.591395 7.935541 24 C 6.179824 8.297656 4.239236 3.512044 7.101552 25 C 5.359646 7.519792 2.858698 4.834265 6.427914 26 C 4.036589 4.305264 4.417426 11.320625 4.632336 27 C 4.396451 4.328181 5.191064 11.506960 4.711913 28 C 5.485381 4.904321 6.542948 12.825842 5.567622 29 C 6.184068 5.421913 7.205718 13.902178 6.274177 30 C 5.934265 5.399160 6.674544 13.757640 6.213858 31 C 4.929885 4.865867 5.341751 12.530827 5.446227 32 H 2.098707 2.148566 6.224070 9.357305 1.081327 33 H 3.232982 2.146807 6.088848 12.119048 3.143462 34 H 3.106972 4.826318 1.961961 8.135978 4.195026 35 H 5.080139 6.129910 3.319099 10.934095 6.133275 36 H 6.794966 8.868392 3.346604 7.716493 8.101921 37 H 6.768097 9.004224 4.069440 5.634611 7.966386 38 H 7.928920 10.162206 5.831141 3.484737 8.942114 39 H 6.436137 8.413777 4.879583 3.492873 7.220170 40 H 4.951136 6.986302 2.505203 5.651432 5.987705 41 H 4.163686 4.335371 4.943173 10.708612 4.467684 42 H 7.129559 6.141928 8.281594 14.906482 7.096933 43 H 6.733341 6.106693 7.428060 14.660755 7.000884 44 H 3.250869 3.984227 4.059877 10.900728 4.122430 45 H 2.487632 4.185896 2.716129 9.138229 3.728514 46 H 5.559430 6.814855 2.986301 9.628174 6.538406 47 H 6.593678 7.846249 3.479774 10.549880 7.670582 48 H 6.047735 6.847955 4.177127 11.314944 6.911452 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.324555 1.551605 0.000000 14 C 4.762067 2.547621 1.562553 0.000000 15 C 5.821596 3.911781 2.549811 1.531562 0.000000 16 C 5.411952 2.954102 2.511772 1.501180 2.480212 17 C 7.171082 4.752222 4.800040 3.910656 4.681076 18 C 6.593356 4.336903 4.250169 3.666138 4.352794 19 C 10.202811 8.888163 8.893338 8.907455 9.259022 20 C 7.271359 5.300916 5.255673 4.925304 5.481087 21 C 8.272288 6.345520 6.501955 6.139175 6.773113 22 C 9.127221 7.416823 7.563669 7.334271 7.885283 23 C 9.096438 7.600758 7.594308 7.530711 7.930773 24 C 8.191864 6.751674 6.558851 6.582107 6.864925 25 C 7.234222 5.558649 5.306016 5.221495 5.556752 26 C 3.230139 2.504405 1.521247 2.531925 2.999767 27 C 3.569347 3.558429 2.528494 3.625206 3.677390 28 C 4.230429 4.694217 3.802964 4.775330 4.685285 29 C 4.586091 5.051926 4.343659 5.125004 5.128698 30 C 4.320956 4.372145 3.842946 4.418874 4.665570 31 C 3.655451 3.097688 2.557462 3.116067 3.629407 32 H 3.125901 4.441731 5.175452 6.581355 7.545513 33 H 1.081482 2.862237 3.513110 4.834741 5.836047 34 H 4.224095 2.612098 1.920592 2.522149 3.114237 35 H 4.919241 2.756673 2.168328 1.093922 2.157341 36 H 8.097589 5.711123 5.859862 4.948254 5.682644 37 H 8.542658 6.506122 6.797084 6.307319 7.053598 38 H 9.975558 8.282218 8.528508 8.268673 8.867418 39 H 8.417676 7.205743 6.898416 7.057266 7.205229 40 H 6.667313 5.065848 4.582131 4.589984 4.777632 41 H 3.818393 3.793115 2.718163 3.868262 3.826119 42 H 5.414275 6.097494 5.427260 6.178234 6.098908 43 H 5.003244 5.053273 4.690697 5.090444 5.379690 44 H 2.758388 1.091994 2.186482 2.829829 4.238526 45 H 3.312800 1.091701 2.178379 2.733856 4.167910 46 H 5.954856 4.192866 2.758045 2.160461 1.092075 47 H 6.793751 4.714352 3.506126 2.173491 1.093150 48 H 5.798455 4.234322 2.812069 2.169757 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431627 0.000000 18 C 2.227060 1.371080 0.000000 19 C 7.731678 6.613834 5.697838 0.000000 20 C 3.591262 2.536234 1.467989 4.229986 0.000000 21 C 4.719317 3.032381 2.501754 3.717451 1.401129 22 C 5.972988 4.409440 3.771982 2.451862 2.422368 23 C 6.318623 5.208971 4.268143 1.429716 2.800275 24 C 5.530931 4.941818 3.759063 2.453580 2.421991 25 C 4.147840 3.761031 2.481830 3.719798 1.400697 26 C 3.852792 6.226895 5.739577 10.265877 6.742927 27 C 4.873271 7.233880 6.554316 10.517468 7.367864 28 C 6.129253 8.526841 7.908902 11.857010 8.750578 29 C 6.570024 8.971556 8.541864 12.893618 9.534150 30 C 5.856040 8.186994 7.939908 12.698225 9.067035 31 C 4.508403 6.820088 6.580703 11.450625 7.731510 32 H 6.688346 7.830306 6.908371 8.609395 6.949284 33 H 5.700602 7.607752 7.159535 11.135455 7.986595 34 H 2.483614 4.219920 3.197901 7.076829 3.786506 35 H 2.118826 4.259052 4.327715 9.790426 5.694030 36 H 3.491321 1.080411 2.212002 6.608841 2.937746 37 H 4.827920 2.745159 2.728077 4.583881 2.160439 38 H 6.864502 5.076609 4.648539 2.669488 3.407057 39 H 6.172385 5.881456 4.629472 2.673096 3.406299 40 H 3.761186 4.025997 2.677757 4.596305 2.148627 41 H 4.897265 7.141844 6.286040 9.762366 6.913267 42 H 7.636810 10.040784 9.621034 13.913839 10.607292 43 H 6.494965 8.736923 8.632552 13.583270 9.834320 44 H 3.382140 5.117623 4.973216 9.809816 6.076315 45 H 2.537457 3.880417 3.478142 8.047419 4.408029 46 H 2.758970 4.802954 4.190939 8.565607 5.084125 47 H 2.698388 4.505265 4.412812 9.441956 5.596145 48 H 3.433121 5.713465 5.405715 10.231515 6.524688 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410879 1.401186 0.000000 24 C 2.785724 2.423108 1.400180 0.000000 25 C 2.412430 2.786967 2.411587 1.385469 0.000000 26 C 8.012582 9.050651 9.006031 7.897777 6.689917 27 C 8.695176 9.599899 9.356601 8.136492 7.055021 28 C 10.078989 10.984758 10.719867 9.480544 8.422976 29 C 10.824617 11.830376 11.693705 10.510621 9.371540 30 C 10.292246 11.397768 11.423672 10.334765 9.106972 31 C 8.933717 10.062819 10.147767 9.108623 7.848855 32 H 7.726383 8.140378 7.832546 7.055733 6.582640 33 H 9.019286 9.958249 9.980363 9.054542 8.016888 34 H 5.113277 5.994078 5.829341 4.705923 3.525567 35 H 6.797048 8.064127 8.390522 7.529042 6.155333 36 H 2.933278 4.254312 5.276097 5.284475 4.287083 37 H 1.085477 2.134139 3.389805 3.870904 3.400425 38 H 2.148731 1.084829 2.155055 3.404423 3.871743 39 H 3.870552 3.404790 2.154418 1.084849 2.148798 40 H 3.393081 3.871266 3.396389 2.145406 1.084333 41 H 8.258615 9.048263 8.672611 7.400027 6.420495 42 H 11.903619 12.898379 12.733817 11.531325 10.414188 43 H 11.011512 12.169499 12.280090 11.238631 9.978244 44 H 7.040181 8.188895 8.494811 7.714748 6.486296 45 H 5.352158 6.446438 6.739387 6.015337 4.828254 46 H 6.441295 7.424586 7.300439 6.139727 4.911856 47 H 6.796996 7.949458 8.099306 7.128119 5.818003 48 H 7.831930 8.930475 8.926179 7.808714 6.529230 26 27 28 29 30 26 C 0.000000 27 C 1.393965 0.000000 28 C 2.407473 1.386401 0.000000 29 C 2.822838 2.428169 1.386446 0.000000 30 C 2.442103 2.787224 2.384885 1.390764 0.000000 31 C 1.395183 2.381245 2.725465 2.394185 1.384444 32 H 5.611127 5.560025 6.390613 7.185673 7.225726 33 H 3.025373 3.438745 3.827163 3.878805 3.505749 34 H 3.193729 3.607717 4.993598 5.873770 5.631551 35 H 2.748978 4.031471 4.988190 5.038064 4.081643 36 H 7.280637 8.309344 9.596969 10.010461 9.180818 37 H 8.314827 9.137400 10.505928 11.136292 10.479702 38 H 10.029658 10.623234 12.008868 12.824265 12.345984 39 H 8.121771 8.175813 9.468005 10.592406 10.558411 40 H 5.868548 6.119269 7.467372 8.466304 8.293167 41 H 2.144724 1.082701 2.149704 3.405262 3.869823 42 H 3.906592 3.402540 2.144766 1.084043 2.166085 43 H 3.408504 3.871015 3.383736 2.166648 1.084405 44 H 2.715347 3.948743 4.877102 4.928616 4.004479 45 H 3.453028 4.474009 5.692930 6.109508 5.407948 46 H 3.322245 3.670136 4.771270 5.480218 5.254136 47 H 4.008747 4.737817 5.665788 5.992511 5.434320 48 H 2.662354 3.192061 3.949792 4.272423 3.887323 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052304 4.158303 0.000000 34 H 4.430688 4.822232 4.808061 0.000000 35 H 2.807464 7.106741 4.793411 3.518999 0.000000 36 H 7.816803 8.631920 8.543933 5.258375 5.204832 37 H 9.100095 8.215259 9.227631 5.649201 6.812122 38 H 10.996739 8.904130 10.812629 7.019716 8.936600 39 H 9.407961 7.081423 9.301305 4.984599 8.066310 40 H 7.091863 6.215519 7.405888 2.731448 5.606546 41 H 3.368336 5.172622 3.972970 3.164635 4.516618 42 H 3.389505 7.965383 4.643226 6.927124 6.047162 43 H 2.133475 8.032129 4.069576 6.551269 4.550142 44 H 2.775173 5.156297 2.734548 3.611917 2.594815 45 H 4.087950 4.572726 3.812826 2.518237 3.038835 46 H 4.258878 7.272880 6.122229 2.676420 3.059556 47 H 4.440018 8.507096 6.783117 3.933892 2.523621 48 H 3.086923 7.800529 5.644933 3.769883 2.476800 36 37 38 39 40 36 H 0.000000 37 H 2.313700 0.000000 38 H 4.718814 2.461854 0.000000 39 H 6.299303 4.955676 4.297988 0.000000 40 H 4.754536 4.294939 4.956057 2.478379 0.000000 41 H 8.218197 8.812441 10.093406 7.336039 5.439591 42 H 11.075722 12.220235 13.896775 11.572466 9.489817 43 H 9.680604 11.114185 13.085534 11.515915 9.207582 44 H 6.009859 7.058545 8.999851 8.226067 6.039598 45 H 4.787029 5.462633 7.270581 6.585799 4.512223 46 H 5.816144 6.879726 8.452542 6.364843 4.026423 47 H 5.399149 6.987112 8.883221 7.543873 5.152057 48 H 6.713344 8.115229 9.923425 8.071538 5.684145 41 42 43 44 45 41 H 0.000000 42 H 4.288379 0.000000 43 H 4.953652 2.529258 0.000000 44 H 4.433260 5.925569 4.483956 0.000000 45 H 4.548252 7.165838 6.054862 1.776247 0.000000 46 H 3.505903 6.443089 6.090447 4.754911 4.373876 47 H 4.904153 6.914461 6.016702 4.936830 4.823202 48 H 3.546360 5.176225 4.590403 4.427803 4.729058 46 47 48 46 H 0.000000 47 H 1.778296 0.000000 48 H 1.773243 1.774419 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340538 0.0735364 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5081367789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4707213854 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000137 0.000009 -0.000029 Rot= 1.000000 -0.000001 0.000002 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000000035 0.000001107 2 9 -0.000000422 0.000000786 -0.000000176 3 9 0.000001231 0.000000888 0.000000327 4 8 0.000000507 0.000001879 -0.000001377 5 7 0.000002358 0.000000049 0.000001452 6 7 0.000000414 -0.000002373 0.000000835 7 7 -0.000001754 0.000002685 0.000000540 8 7 0.000004456 0.000004591 0.000002724 9 7 -0.000002374 0.000002072 -0.000001583 10 6 -0.000004913 0.000000354 -0.000000217 11 6 0.000001137 0.000000647 -0.000001647 12 6 -0.000001756 -0.000000985 0.000000187 13 6 -0.000000169 -0.000000445 0.000000266 14 6 0.000001111 0.000000626 -0.000001162 15 6 -0.000000408 0.000000453 -0.000001590 16 6 -0.000002033 -0.000003271 -0.000001864 17 6 -0.000001448 0.000000224 0.000001632 18 6 -0.000005264 -0.000002883 -0.000002084 19 6 -0.000001782 0.000000033 -0.000001255 20 6 -0.000001584 -0.000000546 0.000000356 21 6 0.000000660 -0.000000436 0.000004257 22 6 0.000004853 -0.000002821 -0.000002725 23 6 -0.000001384 0.000000899 0.000001204 24 6 0.000000172 -0.000000336 0.000006575 25 6 0.000003696 -0.000001404 -0.000000178 26 6 -0.000000340 0.000000233 0.000001039 27 6 0.000001145 0.000000913 -0.000000995 28 6 -0.000000379 0.000000602 -0.000001332 29 6 0.000000546 0.000000987 0.000000619 30 6 0.000000729 0.000000086 -0.000000108 31 6 -0.000000981 0.000000570 -0.000002011 32 1 -0.000000294 0.000000679 0.000000990 33 1 -0.000000029 -0.000000366 0.000000646 34 1 -0.000000693 -0.000000921 0.000001068 35 1 0.000000371 0.000000310 -0.000000632 36 1 0.000001270 -0.000000704 -0.000001589 37 1 -0.000000700 -0.000000577 -0.000001440 38 1 -0.000000782 -0.000000196 -0.000001874 39 1 -0.000000353 0.000000715 -0.000000176 40 1 0.000000023 0.000000625 -0.000002112 41 1 0.000002205 -0.000000819 0.000001167 42 1 0.000000467 0.000000160 0.000000630 43 1 0.000000473 -0.000000524 0.000000278 44 1 -0.000001186 0.000000037 -0.000000556 45 1 -0.000001847 -0.000001323 0.000002045 46 1 0.000003024 -0.000000968 0.000000279 47 1 0.000000864 0.000000051 0.000000265 48 1 0.000000783 -0.000000223 -0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005879 RMS 0.000001148 Search for a local minimum. Step number 117 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= 9.73D-10 DEPred=-3.85D-11 R=-2.53D+01 Trust test=-2.53D+01 RLast= 3.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00159 0.00243 0.00273 0.00304 0.00391 Eigenvalues --- 0.00598 0.00825 0.01006 0.01054 0.01440 Eigenvalues --- 0.01581 0.01692 0.01849 0.01924 0.02051 Eigenvalues --- 0.02087 0.02108 0.02121 0.02150 0.02176 Eigenvalues --- 0.02189 0.02212 0.02222 0.02232 0.02246 Eigenvalues --- 0.02265 0.02280 0.02325 0.02339 0.02410 Eigenvalues --- 0.02632 0.03459 0.03471 0.03644 0.04372 Eigenvalues --- 0.04797 0.04906 0.05169 0.05308 0.05336 Eigenvalues --- 0.05592 0.05658 0.05892 0.06672 0.06907 Eigenvalues --- 0.07342 0.08086 0.08475 0.09345 0.11356 Eigenvalues --- 0.12546 0.13893 0.14223 0.14602 0.14925 Eigenvalues --- 0.15377 0.15543 0.15556 0.15763 0.15804 Eigenvalues --- 0.15946 0.15966 0.16006 0.16470 0.17988 Eigenvalues --- 0.18250 0.18944 0.19335 0.20051 0.20239 Eigenvalues --- 0.21470 0.22081 0.22342 0.22387 0.22528 Eigenvalues --- 0.23114 0.23314 0.23535 0.23885 0.24320 Eigenvalues --- 0.24798 0.24938 0.25785 0.25837 0.26458 Eigenvalues --- 0.27550 0.28884 0.30051 0.30333 0.31043 Eigenvalues --- 0.31903 0.33221 0.33796 0.34180 0.34373 Eigenvalues --- 0.34520 0.34567 0.34707 0.35016 0.35382 Eigenvalues --- 0.35424 0.35495 0.35598 0.35660 0.35817 Eigenvalues --- 0.36090 0.36147 0.36627 0.37152 0.37783 Eigenvalues --- 0.38089 0.39135 0.39793 0.40604 0.42425 Eigenvalues --- 0.42747 0.43524 0.44600 0.45273 0.45910 Eigenvalues --- 0.46281 0.47113 0.47327 0.47666 0.47926 Eigenvalues --- 0.48556 0.48871 0.49714 0.50069 0.52026 Eigenvalues --- 0.52147 0.53246 0.55024 0.57486 0.58998 Eigenvalues --- 0.61675 0.67187 1.25339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.10538648D-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=T Rises=F RFO-DIIS coefs: 0.16236 0.83764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00001 2.46129 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00001 2.06302 R21 2.95280 -0.00000 -0.00001 -0.00000 -0.00001 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83682 0.00000 0.00001 0.00000 0.00001 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R26 2.06372 0.00000 0.00001 0.00000 0.00001 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00001 -0.00000 0.00001 2.77410 R32 2.70177 -0.00001 -0.00001 -0.00000 -0.00001 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64693 0.00000 0.00001 0.00000 0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64786 -0.00001 -0.00001 -0.00000 -0.00001 2.64784 R38 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64596 -0.00000 -0.00001 -0.00000 -0.00001 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63421 0.00000 0.00000 0.00000 0.00001 2.63422 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00001 0.00000 0.00001 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56255 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 0.00000 -0.00000 1.86338 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10021 -0.00000 0.00001 0.00000 0.00001 2.10022 A5 2.26391 -0.00000 -0.00001 -0.00000 -0.00001 2.26390 A6 1.78352 -0.00000 -0.00000 -0.00000 -0.00001 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01404 0.00000 0.00001 0.00000 0.00001 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14883 -0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95210 -0.00000 -0.00001 -0.00000 -0.00001 1.95209 A16 1.91236 0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85489 0.00000 0.00001 0.00000 0.00001 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91589 A20 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 -0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92682 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91611 -0.00000 -0.00001 -0.00000 -0.00001 1.91610 A25 1.90542 0.00000 0.00001 0.00000 0.00001 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 -0.00000 -0.00001 1.92198 A29 1.88711 0.00000 -0.00000 -0.00000 -0.00001 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00001 1.91513 A31 1.90900 0.00000 0.00001 0.00000 0.00001 1.90901 A32 1.89274 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91515 -0.00000 -0.00001 -0.00000 -0.00001 1.91514 A34 1.93202 -0.00000 -0.00001 -0.00000 -0.00001 1.93201 A35 1.92706 0.00000 0.00001 0.00000 0.00001 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00001 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14002 0.00000 0.00001 0.00000 0.00001 2.14003 A41 2.16074 0.00000 -0.00000 -0.00000 -0.00000 2.16073 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11159 0.00000 0.00000 0.00000 0.00001 2.11160 A44 2.24340 -0.00000 -0.00000 -0.00000 -0.00001 2.24339 A45 1.98949 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00001 -0.00000 -0.00001 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 0.00000 2.09056 A50 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 -0.00000 -0.00000 -0.00001 2.09636 A53 2.07784 0.00000 0.00001 0.00000 0.00001 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10268 -0.00000 -0.00001 -0.00000 -0.00001 2.10267 A56 2.08834 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08875 0.00000 0.00000 0.00000 0.00001 2.08876 A62 2.10128 -0.00000 -0.00001 -0.00000 -0.00001 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00001 0.00000 0.00001 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 -0.00000 0.00000 -0.00000 2.12332 A78 2.08118 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13964 -0.00000 -0.00000 -0.00000 -0.00001 3.13963 A85 3.14458 -0.00000 -0.00001 0.00000 -0.00001 3.14457 D1 -0.00052 -0.00000 -0.00002 -0.00001 -0.00003 -0.00055 D2 3.13026 -0.00000 0.00001 0.00001 0.00001 3.13027 D3 0.00785 0.00000 -0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 0.00001 0.00001 -3.10851 D5 1.17168 -0.00000 0.00001 0.00002 0.00003 1.17170 D6 -0.94572 0.00000 0.00002 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Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-9.407739D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989569 7.932697 6.655204 2 9 0 -2.048460 10.786309 2.831767 3 9 0 2.369601 9.510061 -0.033295 4 8 0 1.063271 8.401887 4.432483 5 7 0 1.116134 11.122857 5.115054 6 7 0 2.082031 10.826834 6.007298 7 7 0 2.796562 12.409300 4.554814 8 7 0 -0.504002 7.371624 6.474171 9 7 0 3.790315 4.335329 11.992543 10 6 0 3.063873 11.625471 5.630505 11 6 0 1.562569 12.059170 4.254261 12 6 0 -0.124562 10.393515 5.118201 13 6 0 -0.076252 9.167885 4.167955 14 6 0 -1.366536 8.305732 4.350765 15 6 0 -1.345522 7.084246 3.427070 16 6 0 -1.491299 7.859262 5.778580 17 6 0 -2.204436 7.262060 8.025272 18 6 0 -0.879858 7.033839 7.754594 19 6 0 3.001842 4.797944 11.275743 20 6 0 0.115784 6.469313 8.673838 21 6 0 -0.119532 6.405012 10.053569 22 6 0 0.820906 5.856451 10.908802 23 6 0 2.028324 5.364712 10.395344 24 6 0 2.278077 5.434355 9.019385 25 6 0 1.328970 5.981761 8.171406 26 6 0 0.036609 9.654008 2.730893 27 6 0 1.163772 9.344271 1.971474 28 6 0 1.277967 9.821951 0.674982 29 6 0 0.301318 10.612529 0.089002 30 6 0 -0.827805 10.929803 0.836425 31 6 0 -0.939404 10.449634 2.130128 32 1 0 4.007901 11.647237 6.157389 33 1 0 0.960206 12.445493 3.443387 34 1 0 0.944315 8.018643 5.319630 35 1 0 -2.230672 8.930528 4.106704 36 1 0 -2.751792 7.052608 8.932914 37 1 0 -1.038823 6.806246 10.468508 38 1 0 0.634358 5.812815 11.976577 39 1 0 3.214978 5.056741 8.623759 40 1 0 1.516930 6.032130 7.104674 41 1 0 1.949484 8.739810 2.406825 42 1 0 0.429803 10.968707 -0.926761 43 1 0 -1.624432 11.544344 0.431880 44 1 0 -0.941893 11.060915 4.837134 45 1 0 -0.279933 10.058427 6.145525 46 1 0 -0.449760 6.490516 3.621316 47 1 0 -2.227555 6.459921 3.592035 48 1 0 -1.333166 7.398109 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862866 0.000000 3 F 8.714632 5.418178 0.000000 4 O 4.646089 4.234457 4.783066 0.000000 5 N 5.422729 3.916800 5.538753 2.805775 0.000000 6 N 5.875112 5.210239 6.189132 3.065662 1.347844 7 N 7.611238 5.392331 5.444137 4.367909 2.189211 8 N 2.554529 5.226139 7.428164 2.772413 4.306250 9 N 9.348533 12.634329 13.168791 9.007118 10.026048 10 C 7.164549 5.888386 6.085689 3.978588 2.076535 11 C 6.596535 4.084507 5.052960 3.695509 1.347943 12 C 4.077533 3.013877 5.791308 2.418210 1.439193 13 C 4.024863 2.879982 4.873375 1.398299 2.478043 14 C 2.843208 2.987581 5.884651 2.433081 3.831968 15 C 3.720701 3.814942 5.626797 2.923921 5.021894 16 C 1.737434 4.190674 7.170048 2.938069 4.229661 17 C 1.715597 6.278308 9.534979 4.988511 5.865263 18 C 2.543125 6.299277 8.794423 4.084571 5.260344 19 C 8.189815 11.518108 12.267768 7.973499 9.028539 20 C 3.982411 7.579591 9.494209 4.756224 5.943157 21 C 4.703171 8.664349 10.843520 6.081376 6.940739 22 C 6.076480 9.888137 11.639451 6.962808 7.835159 23 C 6.764794 10.159802 11.227507 6.761026 7.865735 24 C 6.291197 9.254672 9.928282 5.596577 6.996640 25 C 4.975419 7.937409 8.991604 4.461743 5.984768 26 C 5.246036 2.374826 3.619987 2.348882 3.001185 27 C 6.417173 3.624639 2.345338 2.637187 3.612164 28 C 7.585790 4.080052 1.338132 4.022622 4.629555 29 C 7.818341 3.615856 2.346953 4.932883 5.117183 30 C 6.893044 2.343497 3.604925 4.785202 4.703491 31 C 5.569064 1.354863 4.063583 3.674889 3.686224 32 H 7.937898 6.962792 6.751009 4.709400 3.118293 33 H 6.803075 3.489849 4.763453 4.164095 2.137323 34 H 4.155309 4.775578 5.736687 0.973682 3.115689 35 H 2.840149 2.258891 6.215944 3.351962 4.126038 36 H 2.453376 7.187433 10.614172 6.052201 6.789981 37 H 4.428949 8.670645 11.367315 6.587752 7.206695 38 H 6.778183 10.749917 12.685335 7.987529 8.689601 39 H 7.116371 9.699428 9.771966 5.778118 7.315321 40 H 4.911488 7.319287 7.985842 3.600300 5.480395 41 H 6.564633 4.511351 2.593063 2.236706 3.702416 42 H 8.854133 4.505729 2.586262 5.975897 6.082626 43 H 7.323753 2.552229 4.506329 5.753574 5.442469 44 H 4.157416 2.306816 6.090339 3.354826 2.077631 45 H 3.481470 3.826029 6.745262 2.735477 2.035653 46 H 4.211294 4.651136 5.515671 2.569162 5.112911 47 H 3.483208 4.396329 6.601531 3.912431 5.936565 48 H 4.615712 3.492195 4.898568 3.310920 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340969 6.321063 0.000000 9 N 8.993389 11.022539 7.623167 0.000000 10 C 1.320533 1.357555 5.615756 9.703062 0.000000 11 C 2.204910 1.317445 5.583172 11.158028 2.082320 12 C 2.418121 3.593572 3.333835 9.964159 3.456341 13 C 3.285343 4.348505 2.954346 9.976378 4.247254 14 C 4.581775 5.849128 2.474949 10.037628 5.682158 15 C 5.693212 6.839947 3.174203 10.358604 6.702284 16 C 4.650536 6.370731 1.302456 8.884080 5.912348 17 C 5.929050 7.971709 2.304212 7.761574 7.247713 18 C 5.119828 7.256049 1.376535 6.859496 6.414659 19 C 8.059162 10.156071 6.478416 1.161681 8.859328 20 C 5.473989 7.709500 2.456997 5.391648 6.673760 21 C 6.385272 8.648201 3.727498 4.830126 7.546572 22 C 7.093651 9.338962 4.870019 3.507948 8.134673 23 C 7.006612 9.183039 5.080942 2.591387 7.935563 24 C 6.179801 8.297656 4.239232 3.512035 7.101542 25 C 5.359589 7.519762 2.858691 4.834257 6.427871 26 C 4.036595 4.305306 4.417428 11.320636 4.632358 27 C 4.396484 4.328285 5.191058 11.506957 4.711982 28 C 5.485426 4.904447 6.542943 12.825837 5.567707 29 C 6.184100 5.422002 7.205719 13.902181 6.274235 30 C 5.934279 5.399200 6.674553 13.757655 6.213881 31 C 4.929887 4.865885 5.341763 12.530850 5.446234 32 H 2.098706 2.148565 6.224025 9.357369 1.081327 33 H 3.232983 2.146807 6.088818 12.119090 3.143459 34 H 3.106963 4.826348 1.961943 8.135987 4.195042 35 H 5.080122 6.129906 3.319107 10.934102 6.133262 36 H 6.794841 8.868267 3.346602 7.716482 8.101787 37 H 6.768106 9.004231 4.069449 5.634597 7.966387 38 H 7.928962 10.162250 5.831143 3.484722 8.942155 39 H 6.436103 8.413770 4.879572 3.492871 7.220154 40 H 4.951037 6.986240 2.505184 5.651431 5.987627 41 H 4.163729 4.335499 4.943159 10.708599 4.467775 42 H 7.129598 6.142029 8.281594 14.906481 7.097000 43 H 6.733348 6.106712 7.428071 14.660775 7.000893 44 H 3.250875 3.984206 4.059866 10.900788 4.122417 45 H 2.487655 4.185904 2.716086 9.138293 3.728527 46 H 5.559365 6.814840 2.986315 9.628110 6.538366 47 H 6.593629 7.846261 3.479733 10.549748 7.670559 48 H 6.047751 6.848027 4.177141 11.314906 6.911497 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762065 2.547605 1.562549 0.000000 15 C 5.821607 3.911768 2.549806 1.531563 0.000000 16 C 5.411921 2.954067 2.511766 1.501185 2.480222 17 C 7.170991 4.752152 4.800024 3.910668 4.681112 18 C 6.593310 4.336872 4.250166 3.666144 4.352797 19 C 10.202849 8.888203 8.893352 8.907448 9.258964 20 C 7.271338 5.300913 5.255678 4.925308 5.481070 21 C 8.272299 6.345552 6.501984 6.139195 6.773101 22 C 9.127251 7.416867 7.563697 7.334284 7.885252 23 C 9.096461 7.600790 7.594323 7.530710 7.930730 24 C 8.191858 6.751680 6.558849 6.582098 6.864881 25 C 7.234189 5.558632 5.306002 5.221483 5.556717 26 C 3.230172 2.504413 1.521249 2.531926 2.999771 27 C 3.569431 3.558456 2.528497 3.625196 3.677367 28 C 4.230531 4.694248 3.802969 4.775322 4.685265 29 C 4.586165 5.051949 4.343663 5.125005 5.128700 30 C 4.320991 4.372157 3.842951 4.418887 4.665595 31 C 3.655464 3.097692 2.557469 3.116086 3.629439 32 H 3.125897 4.441732 5.175456 6.581346 7.545506 33 H 1.081482 2.862226 3.513112 4.834738 5.836063 34 H 4.224111 2.612104 1.920592 2.522132 3.114199 35 H 4.919233 2.756657 2.168321 1.093923 2.157348 36 H 8.097479 5.711045 5.859842 4.948266 5.682685 37 H 8.542677 6.506163 6.797121 6.307347 7.053595 38 H 9.975605 8.282276 8.528543 8.268689 8.867386 39 H 8.417660 7.205736 6.898398 7.057244 7.205173 40 H 6.667245 5.065792 4.582086 4.589951 4.777588 41 H 3.818491 3.793147 2.718167 3.868244 3.826076 42 H 5.414357 6.097519 5.427263 6.178233 6.098907 43 H 5.003261 5.053278 4.690701 5.090460 5.379724 44 H 2.758366 1.091995 2.186481 2.829825 4.238526 45 H 3.312803 1.091705 2.178379 2.733827 4.167881 46 H 5.954830 4.192830 2.758012 2.160459 1.092078 47 H 6.793760 4.714331 3.506117 2.173486 1.093150 48 H 5.798512 4.234339 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731674 6.613831 5.697835 0.000000 20 C 3.591266 2.536239 1.467993 4.229979 0.000000 21 C 4.719334 3.032382 2.501760 3.717440 1.401130 22 C 5.972999 4.409441 3.771985 2.451850 2.422367 23 C 6.318625 5.208975 4.268146 1.429709 2.800274 24 C 5.530930 4.941830 3.759069 2.453570 2.421993 25 C 4.147835 3.761047 2.481838 3.719790 1.400701 26 C 3.852793 6.226889 5.739579 10.265887 6.742933 27 C 4.873265 7.233871 6.554311 10.517463 7.367859 28 C 6.129250 8.526836 7.908899 11.857004 8.750574 29 C 6.570028 8.971557 8.541867 12.893619 9.534153 30 C 5.856052 8.187000 7.939918 12.698238 9.067048 31 C 4.508417 6.820092 6.580716 11.450647 7.731528 32 H 6.688307 7.830191 6.908306 8.609444 6.949244 33 H 5.700573 7.607668 7.159493 11.135488 7.986576 34 H 2.483597 4.219899 3.197889 7.076836 3.786502 35 H 2.118833 4.259066 4.327727 9.790433 5.694045 36 H 3.491325 1.080409 2.211996 6.608833 2.937745 37 H 4.827940 2.745145 2.728076 4.583872 2.160436 38 H 6.864512 5.076601 4.648537 2.669478 3.407051 39 H 6.172374 5.881468 4.629476 2.673092 3.406298 40 H 3.761167 4.026014 2.677762 4.596302 2.148630 41 H 4.897253 7.141830 6.286027 9.762350 6.913252 42 H 7.636812 10.040784 9.621036 13.913836 10.607293 43 H 6.494980 8.736931 8.632565 13.583288 9.834336 44 H 3.382123 5.117572 4.973204 9.809870 6.076330 45 H 2.537397 3.880313 3.478095 8.047476 4.408027 46 H 2.758996 4.803019 4.190963 8.565548 5.084119 47 H 2.698371 4.505280 4.412773 9.441829 5.596074 48 H 3.433133 5.713496 5.405727 10.231480 6.524685 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012611 9.050677 9.006042 7.897771 6.689901 27 C 8.695192 9.599910 9.356598 8.136472 7.054993 28 C 10.079006 10.984770 10.719863 9.480521 8.422947 29 C 10.824643 11.830398 11.693709 10.510605 9.371517 30 C 10.292284 11.397803 11.423688 10.334761 9.106961 31 C 8.933760 10.062859 10.147790 9.108626 7.848850 32 H 7.726373 8.140397 7.832567 7.055722 6.582594 33 H 9.019298 9.958278 9.980383 9.054535 8.016856 34 H 5.113291 5.994093 5.829348 4.705917 3.525546 35 H 6.797083 8.064156 8.390535 7.529042 6.155329 36 H 2.933265 4.254303 5.276097 5.284487 4.287099 37 H 1.085477 2.134142 3.389803 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258619 9.048262 8.672597 7.399997 6.420457 42 H 11.903643 12.898399 12.733817 11.531306 10.414163 43 H 11.011555 12.169540 12.280110 11.238630 9.978235 44 H 7.040234 8.188960 8.494858 7.714766 6.486293 45 H 5.352193 6.446492 6.739434 6.015358 4.828247 46 H 6.441292 7.424560 7.300397 6.139685 4.911826 47 H 6.796925 7.949363 8.099198 7.128018 5.817916 48 H 7.831932 8.930462 8.926155 7.808693 6.529215 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381249 2.725467 2.394185 1.384443 32 H 5.611149 5.560091 6.390696 7.185729 7.225747 33 H 3.025404 3.438830 3.827273 3.878891 3.505789 34 H 3.193729 3.607714 4.993596 5.873769 5.631553 35 H 2.748972 4.031456 4.988176 5.038059 4.081649 36 H 7.280627 8.309332 9.596961 10.010459 9.180822 37 H 8.314866 9.137428 10.505958 11.136334 10.479756 38 H 10.029693 10.623255 12.008891 12.824298 12.346031 39 H 8.121746 8.175773 9.467962 10.592369 10.558386 40 H 5.868502 6.119211 7.467315 8.466252 8.293126 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948759 4.877122 4.928629 4.004482 45 H 3.453037 4.474037 5.692962 6.109530 5.407957 46 H 3.322212 3.670066 4.771204 5.480178 5.254122 47 H 4.008764 4.737804 5.665785 5.992544 5.434383 48 H 2.662391 3.192073 3.949800 4.272446 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490679 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430693 4.822250 4.808071 0.000000 35 H 2.807474 7.106730 4.793399 3.518987 0.000000 36 H 7.816805 8.631779 8.543831 5.258351 5.204848 37 H 9.100151 8.215252 9.227652 5.649221 6.812168 38 H 10.996790 8.904169 10.812674 7.019736 8.936634 39 H 9.407945 7.081409 9.301286 4.984581 8.066295 40 H 7.091829 6.215442 7.405822 2.731393 5.606519 41 H 3.368342 5.172711 3.973062 3.164629 4.516599 42 H 3.389504 7.965449 4.643321 6.927121 6.047154 43 H 2.133471 8.032137 4.069595 6.551270 4.550153 44 H 2.775167 5.156288 2.734514 3.611926 2.594808 45 H 4.087953 4.572743 3.812818 2.518255 3.038804 46 H 4.258874 7.272839 6.122208 2.676358 3.059560 47 H 4.440080 8.507067 6.783140 3.933822 2.523646 48 H 3.086974 7.800575 5.644992 3.769882 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313657 0.000000 38 H 4.718791 2.461851 0.000000 39 H 6.299318 4.955672 4.297980 0.000000 40 H 4.754558 4.294940 4.956054 2.478380 0.000000 41 H 8.218180 8.812456 10.093414 7.335990 5.439524 42 H 11.075720 12.220275 13.896806 11.572424 9.489763 43 H 9.680610 11.114244 13.085587 11.515892 9.207543 44 H 6.009798 7.058611 8.999932 8.226070 6.039556 45 H 4.786917 5.462672 7.270648 6.585812 4.512178 46 H 5.816216 6.879733 8.452514 6.364783 4.026385 47 H 5.399175 6.987053 8.883121 7.543761 5.151971 48 H 6.713377 8.115237 9.923409 8.071504 5.684123 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925584 4.483952 0.000000 45 H 4.548288 7.165861 6.054863 1.776249 0.000000 46 H 3.505807 6.443046 6.090446 4.754888 4.373839 47 H 4.904107 6.914493 6.016784 4.936835 4.823151 48 H 3.546359 5.176241 4.590447 4.427820 4.729057 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735359 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5080827291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4706673680 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000149 0.000014 0.000003 Rot= 1.000000 -0.000000 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000372 -0.000001210 -0.000000562 2 9 0.000000045 -0.000000509 -0.000000254 3 9 0.000000798 0.000000864 0.000000418 4 8 0.000000008 0.000000131 -0.000000022 5 7 -0.000000807 0.000000134 0.000000280 6 7 -0.000000476 0.000000558 0.000000271 7 7 -0.000000874 0.000000349 0.000000819 8 7 0.000000219 -0.000000416 -0.000000594 9 7 -0.000000490 0.000000602 -0.000000032 10 6 -0.000000666 0.000000812 0.000000575 11 6 -0.000000190 0.000000342 0.000000691 12 6 -0.000000526 -0.000000227 0.000000030 13 6 0.000000137 0.000000464 -0.000000026 14 6 0.000000483 -0.000000167 -0.000000256 15 6 0.000000643 -0.000000365 -0.000000352 16 6 0.000000322 -0.000000420 -0.000000007 17 6 -0.000000332 -0.000000438 -0.000000503 18 6 -0.000000350 -0.000000350 -0.000000813 19 6 0.000000153 -0.000000248 0.000000690 20 6 -0.000000170 -0.000000296 -0.000000001 21 6 -0.000000264 -0.000000601 0.000000136 22 6 -0.000000256 -0.000000286 -0.000000218 23 6 -0.000000296 0.000000199 0.000000017 24 6 0.000000055 0.000000148 0.000000415 25 6 0.000000367 0.000000027 -0.000000082 26 6 0.000000246 0.000000296 -0.000000013 27 6 0.000000238 0.000000432 0.000000135 28 6 0.000000520 0.000000647 0.000000220 29 6 0.000000406 0.000000297 0.000000210 30 6 0.000000380 -0.000000085 0.000000016 31 6 0.000000353 -0.000000048 -0.000000024 32 1 -0.000000726 0.000000768 0.000000897 33 1 -0.000000531 0.000000228 0.000000465 34 1 0.000000042 0.000000145 0.000000151 35 1 0.000000035 -0.000000404 -0.000000557 36 1 -0.000000312 -0.000000848 -0.000000716 37 1 -0.000000509 -0.000000671 -0.000000371 38 1 -0.000000561 -0.000000400 -0.000000167 39 1 0.000000286 0.000000394 0.000000178 40 1 0.000000245 0.000000123 -0.000000136 41 1 0.000000539 0.000000560 0.000000335 42 1 0.000000604 0.000000536 0.000000152 43 1 0.000000177 0.000000009 -0.000000162 44 1 -0.000000534 -0.000000282 -0.000000097 45 1 -0.000000390 -0.000000060 0.000000069 46 1 0.000000805 -0.000000095 -0.000000276 47 1 0.000000749 -0.000000508 -0.000000622 48 1 0.000000776 -0.000000130 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000117 Search for a local minimum. Step number 118 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= -9.59D-10 DEPred=-9.41D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.19D-04 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 0 0 ITU= -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00216 0.00267 0.00325 0.00389 0.00455 Eigenvalues --- 0.00667 0.00821 0.01032 0.01413 0.01473 Eigenvalues --- 0.01629 0.01847 0.01877 0.01998 0.02039 Eigenvalues --- 0.02081 0.02102 0.02137 0.02165 0.02186 Eigenvalues --- 0.02195 0.02202 0.02225 0.02234 0.02252 Eigenvalues --- 0.02269 0.02293 0.02343 0.02397 0.02461 Eigenvalues --- 0.02635 0.03437 0.03603 0.04380 0.04645 Eigenvalues --- 0.04920 0.05010 0.05216 0.05316 0.05495 Eigenvalues --- 0.05522 0.05615 0.05786 0.06505 0.07185 Eigenvalues --- 0.07548 0.08141 0.08590 0.09249 0.11151 Eigenvalues --- 0.12486 0.14062 0.14596 0.14684 0.14995 Eigenvalues --- 0.15371 0.15468 0.15710 0.15742 0.15806 Eigenvalues --- 0.15932 0.15952 0.16013 0.17041 0.17572 Eigenvalues --- 0.18016 0.18871 0.19235 0.19943 0.21114 Eigenvalues --- 0.21899 0.22210 0.22382 0.22447 0.22569 Eigenvalues --- 0.22811 0.23466 0.23725 0.23796 0.24491 Eigenvalues --- 0.24729 0.24946 0.25286 0.25696 0.27196 Eigenvalues --- 0.27696 0.29216 0.29373 0.30457 0.30738 Eigenvalues --- 0.31766 0.33520 0.33592 0.34054 0.34364 Eigenvalues --- 0.34545 0.34582 0.34766 0.34889 0.35390 Eigenvalues --- 0.35430 0.35497 0.35552 0.35732 0.35991 Eigenvalues --- 0.36077 0.36539 0.36810 0.37140 0.37429 Eigenvalues --- 0.37741 0.38870 0.40014 0.41163 0.42134 Eigenvalues --- 0.43282 0.43999 0.44901 0.45793 0.46009 Eigenvalues --- 0.46330 0.47058 0.47653 0.47887 0.48077 Eigenvalues --- 0.48641 0.49484 0.50059 0.50424 0.52457 Eigenvalues --- 0.52859 0.54008 0.55224 0.57659 0.58636 Eigenvalues --- 0.60718 0.66575 1.26057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.09355128D-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: 0.96222 0.03778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77410 0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 -0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.326554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932666 6.655193 2 9 0 -2.048458 10.786317 2.831779 3 9 0 2.369593 9.510069 -0.033300 4 8 0 1.063264 8.401872 4.432475 5 7 0 1.116149 11.122840 5.115053 6 7 0 2.082050 10.826807 6.007289 7 7 0 2.796583 12.409274 4.554807 8 7 0 -0.504006 7.371624 6.474170 9 7 0 3.790330 4.335382 11.992558 10 6 0 3.063896 11.625439 5.630493 11 6 0 1.562585 12.059154 4.254261 12 6 0 -0.124552 10.393506 5.118204 13 6 0 -0.076254 9.167880 4.167953 14 6 0 -1.366542 8.305733 4.350765 15 6 0 -1.345537 7.084249 3.427064 16 6 0 -1.491305 7.859255 5.778578 17 6 0 -2.204447 7.262034 8.025262 18 6 0 -0.879865 7.033829 7.754589 19 6 0 3.001851 4.797982 11.275755 20 6 0 0.115780 6.469312 8.673837 21 6 0 -0.119548 6.404992 10.053566 22 6 0 0.820894 5.856444 10.908803 23 6 0 2.028327 5.364736 10.395352 24 6 0 2.278092 5.434397 9.019396 25 6 0 1.328981 5.981791 8.171413 26 6 0 0.036607 9.654008 2.730893 27 6 0 1.163766 9.344270 1.971470 28 6 0 1.277961 9.821959 0.674981 29 6 0 0.301315 10.612545 0.089008 30 6 0 -0.827806 10.929819 0.836435 31 6 0 -0.939404 10.449642 2.130135 32 1 0 4.007927 11.647195 6.157370 33 1 0 0.960220 12.445484 3.443393 34 1 0 0.944310 8.018631 5.319623 35 1 0 -2.230676 8.930533 4.106707 36 1 0 -2.751806 7.052574 8.932900 37 1 0 -1.038852 6.806201 10.468501 38 1 0 0.634336 5.812793 11.976576 39 1 0 3.215005 5.056807 8.623775 40 1 0 1.516950 6.032173 7.104684 41 1 0 1.949476 8.739804 2.406816 42 1 0 0.429799 10.968731 -0.926753 43 1 0 -1.624431 11.544367 0.431896 44 1 0 -0.941880 11.060912 4.837143 45 1 0 -0.279920 10.058417 6.145528 46 1 0 -0.449779 6.490513 3.621305 47 1 0 -2.227574 6.459930 3.592029 48 1 0 -1.333183 7.398117 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862873 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646094 4.234456 4.783068 0.000000 5 N 5.422755 3.916800 5.538744 2.805776 0.000000 6 N 5.875141 5.210239 6.189119 3.065661 1.347844 7 N 7.611264 5.392331 5.444119 4.367909 2.189211 8 N 2.554530 5.226134 7.428168 2.772411 4.306243 9 N 9.348536 12.634313 13.168794 9.007113 10.026011 10 C 7.164577 5.888386 6.085672 3.978588 2.076536 11 C 6.596560 4.084507 5.052948 3.695510 1.347943 12 C 4.077556 3.013877 5.791305 2.418210 1.439193 13 C 4.024872 2.879981 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720687 3.814940 5.626803 2.923919 5.021894 16 C 1.737434 4.190672 7.170051 2.938068 4.229665 17 C 1.715597 6.278309 9.534984 4.988515 5.865279 18 C 2.543125 6.299273 8.794428 4.084573 5.260346 19 C 8.189818 11.518095 12.267773 7.973495 9.028508 20 C 3.982411 7.579585 9.494215 4.756224 5.943148 21 C 4.703171 8.664347 10.843532 6.081384 6.940746 22 C 6.076481 9.888132 11.639462 6.962814 7.835155 23 C 6.764796 10.159791 11.227512 6.761024 7.865710 24 C 6.291199 9.254657 9.928282 5.596567 6.996599 25 C 4.975422 7.937396 8.991604 4.461732 5.984732 26 C 5.246042 2.374825 3.619987 2.348883 3.001182 27 C 6.417179 3.624639 2.345338 2.637188 3.612159 28 C 7.585795 4.080052 1.338132 4.022624 4.629548 29 C 7.818346 3.615856 2.346953 4.932884 5.117175 30 C 6.893050 2.343497 3.604925 4.785202 4.703486 31 C 5.569070 1.354863 4.063583 3.674889 3.686221 32 H 7.937927 6.962792 6.750989 4.709399 3.118294 33 H 6.803096 3.489849 4.763443 4.164097 2.137322 34 H 4.155315 4.775575 5.736690 0.973682 3.115685 35 H 2.840151 2.258889 6.215947 3.351961 4.126040 36 H 2.453375 7.187434 10.614177 6.052205 6.790000 37 H 4.428949 8.670649 11.367332 6.587767 7.206720 38 H 6.778183 10.749913 12.685349 7.987538 8.689606 39 H 7.116373 9.699409 9.771961 5.778100 7.315264 40 H 4.911491 7.319271 7.985836 3.600278 5.480343 41 H 6.564638 4.511351 2.593063 2.236708 3.702410 42 H 8.854138 4.505729 2.586262 5.975899 6.082618 43 H 7.323759 2.552230 4.506329 5.753574 5.442464 44 H 4.157440 2.306816 6.090335 3.354826 2.077632 45 H 3.481500 3.826029 6.745259 2.735477 2.035653 46 H 4.211280 4.651135 5.515678 2.569160 5.112911 47 H 3.483186 4.396327 6.601537 3.912429 5.936566 48 H 4.615700 3.492193 4.898574 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340963 6.321057 0.000000 9 N 8.993346 11.022495 7.623168 0.000000 10 C 1.320533 1.357555 5.615751 9.703015 0.000000 11 C 2.204910 1.317445 5.583165 11.157990 2.082320 12 C 2.418122 3.593573 3.333827 9.964131 3.456342 13 C 3.285342 4.348504 2.954343 9.976369 4.247253 14 C 4.581776 5.849127 2.474950 10.037630 5.682159 15 C 5.693211 6.839945 3.174210 10.358623 6.702283 16 C 4.650542 6.370735 1.302456 8.884081 5.912353 17 C 5.929071 7.971728 2.304212 7.761577 7.247735 18 C 5.119833 7.256052 1.376535 6.859498 6.414664 19 C 8.059126 10.156035 6.478417 1.161681 8.859289 20 C 5.473981 7.709492 2.456998 5.391649 6.673753 21 C 6.385283 8.648212 3.727501 4.830126 7.546585 22 C 7.093650 9.338962 4.870021 3.507949 8.134674 23 C 7.006583 9.183011 5.080943 2.591387 7.935533 24 C 6.179750 8.297608 4.239233 3.512034 7.101489 25 C 5.359546 7.519723 2.858690 4.834258 6.427827 26 C 4.036590 4.305301 4.417427 11.320629 4.632353 27 C 4.396475 4.328275 5.191060 11.506954 4.711971 28 C 5.485416 4.904433 6.542946 12.825836 5.567693 29 C 6.184090 5.421988 7.205720 13.902176 6.274222 30 C 5.934273 5.399191 6.674552 13.757646 6.213873 31 C 4.929884 4.865879 5.341761 12.530839 5.446229 32 H 2.098706 2.148565 6.224020 9.357317 1.081327 33 H 3.232983 2.146807 6.088812 12.119055 3.143459 34 H 3.106959 4.826345 1.961942 8.135982 4.195038 35 H 5.080124 6.129907 3.319106 10.934101 6.133264 36 H 6.794866 8.868289 3.346603 7.716488 8.101813 37 H 6.768141 9.004264 4.069453 5.634598 7.966425 38 H 7.928973 10.162260 5.831145 3.484723 8.942168 39 H 6.436031 8.413700 4.879572 3.492871 7.220075 40 H 4.950973 6.986183 2.505182 5.651431 5.987562 41 H 4.163720 4.335489 4.943163 10.708600 4.467764 42 H 7.129587 6.142013 8.281596 14.906477 7.096985 43 H 6.733342 6.106702 7.428069 14.660764 7.000885 44 H 3.250877 3.984206 4.059857 10.900758 4.122419 45 H 2.487656 4.185904 2.716078 9.138261 3.728528 46 H 5.559363 6.814838 2.986324 9.628135 6.538364 47 H 6.593630 7.846259 3.479743 10.549775 7.670558 48 H 6.047749 6.848024 4.177147 11.314924 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547606 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171007 4.752164 4.800029 3.910668 4.681106 18 C 6.593312 4.336872 4.250167 3.666145 4.352800 19 C 10.202818 8.888179 8.893345 8.907450 9.258983 20 C 7.271330 5.300904 5.255677 4.925310 5.481079 21 C 8.272306 6.345555 6.501989 6.139198 6.773106 22 C 9.127248 7.416862 7.563699 7.334287 7.885261 23 C 9.096436 7.600770 7.594318 7.530713 7.930746 24 C 8.191817 6.751649 6.558836 6.582100 6.864902 25 C 7.234154 5.558603 5.305991 5.221485 5.556736 26 C 3.230168 2.504412 1.521249 2.531927 2.999772 27 C 3.569424 3.558454 2.528498 3.625198 3.677370 28 C 4.230520 4.694246 3.802969 4.775324 4.685270 29 C 4.586155 5.051946 4.343663 5.125007 5.128705 30 C 4.320984 4.372155 3.842951 4.418888 4.665598 31 C 3.655460 3.097691 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175454 6.581346 7.545504 33 H 1.081481 2.862226 3.513112 4.834737 5.836062 34 H 4.224108 2.612100 1.920590 2.522132 3.114201 35 H 4.919234 2.756659 2.168321 1.093923 2.157348 36 H 8.097498 5.711059 5.859848 4.948265 5.682678 37 H 8.542703 6.506181 6.797134 6.307351 7.053595 38 H 9.975611 8.282277 8.528548 8.268692 8.867393 39 H 8.417601 7.205694 6.898380 7.057245 7.205197 40 H 6.667195 5.065753 4.582067 4.589953 4.777613 41 H 3.818485 3.793145 2.718168 3.868246 3.826079 42 H 5.414345 6.097515 5.427263 6.178235 6.098913 43 H 5.003254 5.053276 4.690700 5.090461 5.379727 44 H 2.758366 1.091995 2.186480 2.829826 4.238527 45 H 3.312803 1.091704 2.178380 2.733830 4.167884 46 H 5.954830 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798510 4.234339 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613834 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719335 3.032382 2.501762 3.717440 1.401131 22 C 5.973000 4.409442 3.771986 2.451850 2.422368 23 C 6.318626 5.208977 4.268147 1.429709 2.800275 24 C 5.530930 4.941833 3.759070 2.453571 2.421994 25 C 4.147836 3.761049 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739580 10.265882 6.742933 27 C 4.873268 7.233876 6.554315 10.517463 7.367862 28 C 6.129253 8.526840 7.908902 11.857005 8.750578 29 C 6.570030 8.971560 8.541870 12.893617 9.534155 30 C 5.856053 8.187003 7.939918 12.698232 9.067047 31 C 4.508418 6.820095 6.580715 11.450639 7.731525 32 H 6.688313 7.830214 6.908312 8.609401 6.949237 33 H 5.700575 7.607680 7.159493 11.135459 7.986568 34 H 2.483598 4.219904 3.197891 7.076833 3.786503 35 H 2.118834 4.259066 4.327727 9.790432 5.694044 36 H 3.491325 1.080409 2.211997 6.608837 2.937747 37 H 4.827942 2.745144 2.728078 4.583872 2.160437 38 H 6.864513 5.076601 4.648538 2.669479 3.407052 39 H 6.172375 5.881471 4.629477 2.673093 3.406299 40 H 3.761168 4.026017 2.677763 4.596303 2.148630 41 H 4.897256 7.141835 6.286032 9.762353 6.913258 42 H 7.636815 10.040788 9.621038 13.913835 10.607295 43 H 6.494981 8.736933 8.632565 13.583280 9.834334 44 H 3.382126 5.117583 4.973202 9.809844 6.076320 45 H 2.537404 3.880330 3.478095 8.047448 4.408015 46 H 2.758995 4.803013 4.190967 8.565572 5.084131 47 H 2.698370 4.505270 4.412776 9.441854 5.596086 48 H 3.433132 5.713490 5.405729 10.231497 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012616 9.050680 9.006039 7.897762 6.689893 27 C 8.695201 9.599918 9.356599 8.136467 7.054988 28 C 10.079015 10.984777 10.719865 9.480518 8.422944 29 C 10.824650 11.830403 11.693708 10.510599 9.371513 30 C 10.292287 11.397804 11.423683 10.334752 9.106954 31 C 8.933763 10.062859 10.147783 9.108616 7.848841 32 H 7.726389 8.140399 7.832535 7.055663 6.582547 33 H 9.019303 9.958274 9.980360 9.054498 8.016825 34 H 5.113300 5.994098 5.829346 4.705907 3.525534 35 H 6.797084 8.064156 8.390534 7.529041 6.155328 36 H 2.933264 4.254304 5.276101 5.284491 4.287104 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258631 9.048273 8.672601 7.399994 6.420454 42 H 11.903650 12.898404 12.733818 11.531302 10.414160 43 H 11.011557 12.169539 12.280103 11.238620 9.978227 44 H 7.040234 8.188951 8.494836 7.714735 6.486265 45 H 5.352195 6.446484 6.739410 6.015322 4.828214 46 H 6.441300 7.424573 7.300418 6.139711 4.911850 47 H 6.796930 7.949373 8.099219 7.128047 5.817943 48 H 7.831937 8.930471 8.926171 7.808712 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611143 5.560079 6.390681 7.185715 7.225738 33 H 3.025402 3.438825 3.827265 3.878882 3.505782 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031457 4.988178 5.038060 4.081650 36 H 7.280631 8.309337 9.596965 10.010463 9.180825 37 H 8.314878 9.137443 10.505973 11.136345 10.479764 38 H 10.029699 10.623266 12.008901 12.824305 12.346034 39 H 8.121732 8.175762 9.467953 10.592359 10.558373 40 H 5.868488 6.119200 7.467307 8.466244 8.293115 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670070 4.771209 5.480184 5.254126 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662392 3.192076 3.949806 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430692 4.822246 4.808069 0.000000 35 H 2.807474 7.106732 4.793400 3.518986 0.000000 36 H 7.816808 8.631808 8.543846 5.258356 5.204848 37 H 9.100160 8.215295 9.227673 5.649236 6.812170 38 H 10.996792 8.904186 10.812678 7.019745 8.936634 39 H 9.407930 7.081320 9.301234 4.984563 8.066293 40 H 7.091815 6.215372 7.405779 2.731368 5.606519 41 H 3.368342 5.172698 3.973058 3.164632 4.516600 42 H 3.389504 7.965432 4.643310 6.927123 6.047156 43 H 2.133472 8.032129 4.069588 6.551269 4.550154 44 H 2.775166 5.156290 2.734513 3.611922 2.594811 45 H 4.087953 4.572744 3.812817 2.518250 3.038809 46 H 4.258876 7.272836 6.122208 2.676362 3.059560 47 H 4.440081 8.507066 6.783140 3.933825 2.523646 48 H 3.086976 7.800570 5.644991 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313651 0.000000 38 H 4.718790 2.461851 0.000000 39 H 6.299323 4.955672 4.297980 0.000000 40 H 4.754563 4.294940 4.956054 2.478380 0.000000 41 H 8.218185 8.812474 10.093428 7.335980 5.439513 42 H 11.075723 12.220287 13.896814 11.572415 9.489756 43 H 9.680612 11.114251 13.085588 11.515878 9.207532 44 H 6.009811 7.058624 8.999929 8.226029 6.039520 45 H 4.786936 5.462690 7.270647 6.585765 4.512134 46 H 5.816209 6.879736 8.452524 6.364814 4.026416 47 H 5.399162 6.987048 8.883127 7.543798 5.152007 48 H 6.713370 8.115238 9.923416 8.071528 5.684144 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443052 6.090450 4.754889 4.373842 47 H 4.904111 6.914500 6.016787 4.936837 4.823155 48 H 3.546362 5.176248 4.590450 4.427820 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083498941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709345189 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000018 -0.000010 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000885 -0.000000588 2 9 -0.000000033 -0.000000363 -0.000000280 3 9 0.000000780 0.000000849 0.000000411 4 8 0.000000168 0.000000251 0.000000061 5 7 -0.000000399 0.000000287 0.000000365 6 7 -0.000000659 0.000000397 0.000000327 7 7 -0.000000692 0.000000680 0.000000684 8 7 0.000000109 -0.000000244 -0.000000250 9 7 -0.000000205 0.000000267 0.000000309 10 6 -0.000000765 0.000000498 0.000000831 11 6 -0.000000748 0.000000176 0.000000478 12 6 -0.000000278 -0.000000003 0.000000067 13 6 0.000000093 0.000000078 -0.000000029 14 6 0.000000234 -0.000000297 -0.000000386 15 6 0.000000642 -0.000000283 -0.000000423 16 6 0.000000063 -0.000000414 -0.000000396 17 6 -0.000000107 -0.000000693 -0.000000477 18 6 -0.000000261 -0.000000468 -0.000000327 19 6 -0.000000448 0.000000362 0.000000015 20 6 -0.000000080 -0.000000302 -0.000000122 21 6 -0.000000298 -0.000000436 -0.000000195 22 6 -0.000000228 -0.000000343 -0.000000177 23 6 -0.000000081 -0.000000023 0.000000146 24 6 0.000000034 0.000000169 0.000000303 25 6 0.000000138 0.000000018 0.000000033 26 6 0.000000299 0.000000131 -0.000000016 27 6 0.000000325 0.000000446 0.000000284 28 6 0.000000571 0.000000534 0.000000324 29 6 0.000000481 0.000000367 0.000000103 30 6 0.000000239 0.000000053 0.000000005 31 6 0.000000252 -0.000000094 -0.000000007 32 1 -0.000000784 0.000000797 0.000000892 33 1 -0.000000507 0.000000299 0.000000407 34 1 0.000000141 0.000000151 0.000000070 35 1 0.000000140 -0.000000495 -0.000000419 36 1 -0.000000232 -0.000000913 -0.000000734 37 1 -0.000000478 -0.000000677 -0.000000383 38 1 -0.000000558 -0.000000388 -0.000000202 39 1 0.000000166 0.000000420 0.000000241 40 1 0.000000259 0.000000135 0.000000017 41 1 0.000000486 0.000000605 0.000000300 42 1 0.000000582 0.000000493 0.000000163 43 1 0.000000192 -0.000000057 -0.000000147 44 1 -0.000000438 -0.000000287 -0.000000040 45 1 -0.000000460 -0.000000147 -0.000000012 46 1 0.000000788 -0.000000044 -0.000000283 47 1 0.000000806 -0.000000440 -0.000000607 48 1 0.000000796 -0.000000166 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000044 Search for a local minimum. Step number 119 out of a maximum of 288 All quantities 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 23 24 25 26 29 30 31 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 59 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 78 79 80 81 82 83 84 85 87 88 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 119 DE= 9.09D-12 DEPred=-1.33D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00001 0.00077 0.00192 0.00349 Eigenvalues --- 0.00399 0.00593 0.00711 0.01069 0.01188 Eigenvalues --- 0.01411 0.01504 0.01617 0.01838 0.01879 Eigenvalues --- 0.01935 0.02011 0.02071 0.02140 0.02150 Eigenvalues --- 0.02183 0.02189 0.02198 0.02228 0.02235 Eigenvalues --- 0.02240 0.02272 0.02306 0.02327 0.02504 Eigenvalues --- 0.02588 0.02656 0.03135 0.03459 0.03594 Eigenvalues --- 0.03864 0.04319 0.04700 0.04758 0.05128 Eigenvalues --- 0.05304 0.05541 0.05618 0.06286 0.06463 Eigenvalues --- 0.07073 0.07391 0.08153 0.09109 0.10016 Eigenvalues --- 0.11507 0.13149 0.13564 0.13896 0.14717 Eigenvalues --- 0.15164 0.15227 0.15409 0.15608 0.15754 Eigenvalues --- 0.15867 0.15913 0.15977 0.16541 0.16814 Eigenvalues --- 0.17133 0.18486 0.19260 0.19315 0.19549 Eigenvalues --- 0.20874 0.21411 0.21742 0.21953 0.22405 Eigenvalues --- 0.22610 0.22954 0.23362 0.23671 0.24071 Eigenvalues --- 0.24392 0.24839 0.24963 0.25507 0.25955 Eigenvalues --- 0.27367 0.27821 0.28592 0.29491 0.30015 Eigenvalues --- 0.30751 0.32048 0.32936 0.33465 0.34028 Eigenvalues --- 0.34120 0.34353 0.34382 0.34516 0.34654 Eigenvalues --- 0.34869 0.35230 0.35390 0.35585 0.35600 Eigenvalues --- 0.35753 0.35829 0.36044 0.36279 0.36878 Eigenvalues --- 0.37648 0.38058 0.38386 0.39291 0.41367 Eigenvalues --- 0.42090 0.42935 0.44147 0.44578 0.45631 Eigenvalues --- 0.45876 0.46344 0.46549 0.47352 0.47709 Eigenvalues --- 0.47844 0.48246 0.49155 0.49423 0.50158 Eigenvalues --- 0.51146 0.53097 0.54215 0.54507 0.56557 Eigenvalues --- 0.60865 0.64348 1.23820 Eigenvalue 1 is 7.92D-09 Eigenvector: D15 D16 D14 D13 D12 1 0.30200 0.29987 0.26762 0.25282 0.21475 D9 D63 D67 D65 D57 1 -0.20345 -0.19076 -0.18412 -0.17971 -0.15958 Eigenvalue 2 is 5.21D-06 Eigenvector: D74 D73 D76 D75 D55 1 -0.28384 -0.27540 -0.24601 -0.23758 -0.23693 D56 D54 D58 D61 D59 1 -0.23060 -0.22684 -0.20003 -0.19738 -0.19370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.77789771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014157 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 3.28327 -0.00000 0.00000 0.00004 0.00004 3.28331 R2 3.24201 -0.00000 0.00000 -0.00002 -0.00002 3.24199 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00002 -0.00002 2.64238 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00001 0.00001 2.54706 R8 2.54724 -0.00000 0.00000 -0.00002 -0.00002 2.54722 R9 2.71968 -0.00000 0.00000 -0.00002 -0.00002 2.71966 R10 2.49545 -0.00000 0.00000 -0.00001 -0.00001 2.49543 R11 2.56541 0.00000 0.00000 0.00002 0.00002 2.56543 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 -0.00001 -0.00001 2.60126 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04370 R18 2.93210 0.00000 0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 -0.00000 0.00000 -0.00002 -0.00002 2.87473 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 0.00001 0.00001 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00001 0.00001 2.06373 R27 2.06575 -0.00000 0.00000 0.00001 0.00001 2.06576 R28 2.06536 -0.00000 0.00000 -0.00001 -0.00001 2.06535 R29 2.59096 -0.00000 0.00000 -0.00003 -0.00003 2.59094 R30 2.04168 -0.00000 0.00000 -0.00002 -0.00002 2.04165 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 -0.00000 0.00000 -0.00002 -0.00002 2.70174 R33 2.64775 -0.00000 0.00000 -0.00001 -0.00001 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00001 -0.00001 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 -0.00000 0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63421 R44 2.63652 -0.00000 0.00000 -0.00001 -0.00001 2.63650 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00002 -0.00002 1.56254 A2 1.86337 0.00000 0.00000 0.00002 0.00002 1.86340 A3 1.91554 0.00000 0.00000 0.00001 0.00001 1.91555 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00002 -0.00002 2.26388 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00001 0.00001 1.78417 A8 1.96240 -0.00000 0.00000 -0.00001 -0.00001 1.96238 A9 2.01405 -0.00000 0.00000 -0.00001 -0.00001 2.01403 A10 2.12029 0.00000 0.00000 0.00002 0.00002 2.12031 A11 2.14882 0.00000 0.00000 -0.00001 -0.00001 2.14882 A12 1.92745 -0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 -0.00000 0.00000 0.00001 0.00001 1.85491 A18 1.92671 -0.00000 0.00000 -0.00002 -0.00002 1.92669 A19 1.91589 0.00000 0.00000 0.00001 0.00001 1.91590 A20 1.89999 0.00000 0.00000 -0.00001 -0.00001 1.89998 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92010 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92682 A23 1.86848 -0.00000 0.00000 0.00003 0.00003 1.86850 A24 1.91610 -0.00000 0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00002 -0.00002 1.92632 A27 1.93710 0.00000 0.00000 0.00002 0.00002 1.93712 A28 1.92198 -0.00000 0.00000 -0.00003 -0.00003 1.92194 A29 1.88710 -0.00000 0.00000 0.00001 0.00001 1.88711 A30 1.91513 -0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 -0.00000 0.00000 0.00002 0.00002 1.90902 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89274 A33 1.91514 -0.00000 0.00000 -0.00001 -0.00001 1.91513 A34 1.93201 0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 0.00001 0.00001 1.89360 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14003 0.00000 0.00000 -0.00001 -0.00001 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00002 0.00002 1.92789 A43 2.11160 -0.00000 0.00000 -0.00001 -0.00001 2.11159 A44 2.24339 -0.00000 0.00000 -0.00001 -0.00001 2.24338 A45 1.98950 0.00000 0.00000 0.00001 0.00001 1.98951 A46 2.08478 -0.00000 0.00000 -0.00001 -0.00001 2.08477 A47 2.20883 -0.00000 0.00000 -0.00001 -0.00001 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00001 -0.00001 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 0.00000 0.00000 0.00001 0.00001 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A62 2.10127 -0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09859 -0.00000 0.00000 0.00001 0.00001 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06558 A76 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00001 -0.00001 2.08443 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00001 0.00001 2.14573 A84 3.13963 0.00000 0.00000 0.00005 0.00005 3.13969 A85 3.14457 0.00000 0.00000 -0.00008 -0.00008 3.14448 D1 -0.00055 0.00000 0.00000 0.00006 0.00006 -0.00049 D2 3.13027 0.00000 0.00000 0.00010 0.00010 3.13038 D3 0.00785 -0.00000 0.00000 -0.00009 -0.00009 0.00776 D4 -3.10852 0.00000 0.00000 -0.00001 -0.00001 -3.10853 D5 1.17170 -0.00000 0.00000 0.00008 0.00008 1.17178 D6 -0.94569 0.00000 0.00000 0.00009 0.00009 -0.94560 D7 -3.04305 -0.00000 0.00000 0.00010 0.00010 -3.04295 D8 0.00975 0.00000 0.00000 -0.00000 -0.00000 0.00974 D9 3.06966 0.00000 0.00000 -0.00011 -0.00011 3.06954 D10 -0.01215 -0.00000 0.00000 0.00003 0.00003 -0.01211 D11 3.13150 0.00000 0.00000 0.00006 0.00006 3.13156 D12 -3.06207 -0.00000 0.00000 0.00015 0.00015 -3.06191 D13 0.08158 0.00000 0.00000 0.00018 0.00018 0.08176 D14 -1.59786 -0.00000 0.00000 0.00006 0.00006 -1.59780 D15 2.54297 -0.00000 0.00000 0.00008 0.00008 2.54305 D16 0.49279 0.00000 0.00000 0.00008 0.00008 0.49287 D17 1.44374 -0.00000 0.00000 -0.00007 -0.00007 1.44367 D18 -0.69861 -0.00000 0.00000 -0.00005 -0.00005 -0.69867 D19 -2.74880 0.00000 0.00000 -0.00005 -0.00005 -2.74885 D20 -0.00461 -0.00000 0.00000 -0.00003 -0.00003 -0.00464 D21 3.12965 -0.00000 0.00000 -0.00001 -0.00001 3.12964 D22 -0.00233 0.00000 0.00000 0.00005 0.00005 -0.00229 D23 -3.13646 0.00000 0.00000 0.00003 0.00003 -3.13643 D24 0.00853 0.00000 0.00000 -0.00005 -0.00005 0.00848 D25 -3.13522 -0.00000 0.00000 -0.00007 -0.00007 -3.13529 D26 -0.00698 -0.00000 0.00000 -0.00001 -0.00001 -0.00699 D27 -3.13765 -0.00000 0.00000 -0.00006 -0.00006 -3.13771 D28 0.01338 -0.00000 0.00000 -0.00006 -0.00006 0.01332 D29 -3.14087 -0.00000 0.00000 -0.00004 -0.00004 -3.14091 D30 0.88567 -0.00000 0.00000 0.00006 0.00006 0.88573 D31 3.00945 -0.00000 0.00000 0.00006 0.00006 3.00951 D32 -1.15990 0.00000 0.00000 0.00003 0.00003 -1.15987 D33 3.01983 -0.00000 0.00000 0.00006 0.00006 3.01989 D34 -1.13957 0.00000 0.00000 0.00006 0.00006 -1.13951 D35 0.97427 0.00000 0.00000 0.00002 0.00002 0.97429 D36 -1.16879 -0.00000 0.00000 0.00004 0.00004 -1.16875 D37 0.95499 -0.00000 0.00000 0.00004 0.00004 0.95503 D38 3.06883 0.00000 0.00000 0.00000 0.00000 3.06883 D39 -1.01890 0.00000 0.00000 -0.00000 -0.00000 -1.01891 D40 1.10532 0.00000 0.00000 -0.00003 -0.00003 1.10529 D41 -3.11269 -0.00000 0.00000 -0.00005 -0.00005 -3.11274 D42 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 -0.00000 0.00000 -0.00003 -0.00003 -1.01447 D44 1.05073 -0.00000 0.00000 -0.00004 -0.00004 1.05069 D45 1.04332 0.00000 0.00000 0.00002 0.00002 1.04334 D46 -3.11565 -0.00000 0.00000 -0.00000 -0.00000 -3.11565 D47 -1.05047 -0.00000 0.00000 -0.00002 -0.00002 -1.05049 D48 -0.03800 -0.00000 0.00000 -0.00001 -0.00001 -0.03800 D49 3.13868 -0.00000 0.00000 -0.00002 -0.00002 3.13866 D50 2.03994 -0.00000 0.00000 0.00001 0.00001 2.03995 D51 -1.06657 -0.00000 0.00000 -0.00000 -0.00000 -1.06657 D52 -2.13566 -0.00000 0.00000 -0.00002 -0.00002 -2.13567 D53 1.04102 -0.00000 0.00000 -0.00003 -0.00003 1.04099 D54 0.99649 -0.00000 0.00000 -0.00021 -0.00021 0.99628 D55 3.09550 -0.00000 0.00000 -0.00021 -0.00021 3.09528 D56 -1.08990 -0.00000 0.00000 -0.00021 -0.00021 -1.09010 D57 -1.13172 0.00000 0.00000 -0.00017 -0.00017 -1.13190 D58 0.96728 0.00000 0.00000 -0.00018 -0.00018 0.96710 D59 3.06507 0.00000 0.00000 -0.00017 -0.00017 3.06490 D60 3.07719 0.00000 0.00000 -0.00017 -0.00017 3.07702 D61 -1.10699 0.00000 0.00000 -0.00017 -0.00017 -1.10716 D62 0.99080 0.00000 0.00000 -0.00017 -0.00017 0.99063 D63 2.36182 -0.00000 0.00000 -0.00000 -0.00000 2.36182 D64 -0.79165 -0.00000 0.00000 0.00004 0.00004 -0.79161 D65 -1.78414 -0.00000 0.00000 -0.00000 -0.00000 -1.78415 D66 1.34557 -0.00000 0.00000 0.00004 0.00004 1.34561 D67 0.30012 -0.00000 0.00000 0.00000 0.00000 0.30013 D68 -2.85335 -0.00000 0.00000 0.00005 0.00005 -2.85330 D69 -0.01351 0.00000 0.00000 0.00011 0.00011 -0.01340 D70 -3.14139 0.00000 0.00000 0.00008 0.00008 -3.14130 D71 3.10043 0.00000 0.00000 0.00002 0.00002 3.10045 D72 -0.02744 0.00000 0.00000 -0.00001 -0.00001 -0.02745 D73 2.87457 -0.00000 0.00000 -0.00014 -0.00014 2.87442 D74 -0.26744 -0.00000 0.00000 -0.00017 -0.00017 -0.26762 D75 -0.28142 -0.00000 0.00000 -0.00012 -0.00012 -0.28153 D76 2.85976 -0.00000 0.00000 -0.00015 -0.00015 2.85961 D77 3.12869 -0.00000 0.00000 -0.00003 -0.00003 3.12866 D78 -0.03515 -0.00000 0.00000 -0.00004 -0.00004 -0.03519 D79 -0.01249 -0.00000 0.00000 -0.00000 -0.00000 -0.01249 D80 3.10686 0.00000 0.00000 -0.00001 -0.00001 3.10684 D81 -3.13189 0.00000 0.00000 0.00006 0.00006 -3.13183 D82 0.00364 0.00000 0.00000 0.00001 0.00001 0.00365 D83 0.00929 0.00000 0.00000 0.00003 0.00003 0.00932 D84 -3.13836 -0.00000 0.00000 -0.00002 -0.00002 -3.13838 D85 0.00648 -0.00000 0.00000 -0.00002 -0.00002 0.00645 D86 3.13770 0.00000 0.00000 -0.00001 -0.00001 3.13769 D87 -3.11310 -0.00000 0.00000 -0.00001 -0.00001 -3.11311 D88 0.01812 -0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00004 0.00004 3.14131 D90 0.00287 0.00000 0.00000 0.00002 0.00002 0.00289 D91 0.00997 0.00000 0.00000 0.00003 0.00003 0.00999 D92 -3.12843 -0.00000 0.00000 0.00001 0.00001 -3.12842 D93 3.13877 -0.00000 0.00000 -0.00001 -0.00001 3.13876 D94 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 0.00001 0.00001 -0.00602 D96 3.13746 0.00000 0.00000 0.00003 0.00003 3.13749 D97 -0.00013 -0.00000 0.00000 -0.00004 -0.00004 -0.00017 D98 -3.13561 0.00000 0.00000 0.00002 0.00002 -3.13559 D99 3.13955 -0.00000 0.00000 -0.00005 -0.00005 3.13950 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00004 -0.00004 -3.10978 D102 0.01954 -0.00000 0.00000 -0.00004 -0.00004 0.01950 D103 -0.00144 -0.00000 0.00000 -0.00002 -0.00002 -0.00146 D104 3.12784 -0.00000 0.00000 -0.00002 -0.00002 3.12782 D105 -0.02519 -0.00000 0.00000 0.00001 0.00001 -0.02519 D106 3.10742 0.00000 0.00000 0.00007 0.00007 3.10749 D107 -3.13269 -0.00000 0.00000 -0.00001 -0.00001 -3.13270 D108 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00002 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00003 -0.00003 0.00203 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 0.00000 0.00000 -0.00003 -0.00003 -3.12711 D113 -3.14100 0.00000 0.00000 0.00002 0.00002 -3.14097 D114 -0.00159 0.00000 0.00000 -0.00001 -0.00001 -0.00160 D115 -0.00107 0.00000 0.00000 0.00005 0.00005 -0.00102 D116 3.13833 0.00000 0.00000 0.00002 0.00002 3.13835 D117 -0.00046 -0.00000 0.00000 -0.00002 -0.00002 -0.00048 D118 3.14120 -0.00000 0.00000 -0.00003 -0.00003 3.14118 D119 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00003 0.00003 3.13383 D122 0.00103 -0.00000 0.00000 -0.00003 -0.00003 0.00100 D123 -0.00786 0.00000 0.00000 0.00004 0.00004 -0.00782 D124 -3.14062 -0.00000 0.00000 -0.00003 -0.00003 -3.14065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000824 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-7.773587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989580 7.932597 6.655143 2 9 0 -2.048445 10.786243 2.831805 3 9 0 2.369687 9.510182 -0.033222 4 8 0 1.063285 8.401889 4.432548 5 7 0 1.116052 11.122881 5.115116 6 7 0 2.081991 10.826842 6.007313 7 7 0 2.796479 12.409247 4.554751 8 7 0 -0.503965 7.371627 6.474140 9 7 0 3.790288 4.335269 11.992481 10 6 0 3.063830 11.625445 5.630466 11 6 0 1.562445 12.059171 4.254295 12 6 0 -0.124598 10.393484 5.118245 13 6 0 -0.076222 9.167877 4.167980 14 6 0 -1.366512 8.305713 4.350722 15 6 0 -1.345485 7.084231 3.427023 16 6 0 -1.491277 7.859212 5.778531 17 6 0 -2.204389 7.262121 8.025245 18 6 0 -0.879833 7.033872 7.754561 19 6 0 3.001775 4.797875 11.275720 20 6 0 0.115806 6.469364 8.673820 21 6 0 -0.119444 6.405233 10.053567 22 6 0 0.820980 5.856654 10.908802 23 6 0 2.028300 5.364703 10.395327 24 6 0 2.277983 5.434171 9.019350 25 6 0 1.328909 5.981628 8.171371 26 6 0 0.036662 9.654032 2.730941 27 6 0 1.163843 9.344344 1.971535 28 6 0 1.278029 9.822026 0.675042 29 6 0 0.301333 10.612529 0.089036 30 6 0 -0.827798 10.929774 0.836460 31 6 0 -0.939363 10.449630 2.130175 32 1 0 4.007895 11.647210 6.157294 33 1 0 0.960034 12.445541 3.443484 34 1 0 0.944275 8.018559 5.319652 35 1 0 -2.230654 8.930511 4.106674 36 1 0 -2.751723 7.052705 8.932893 37 1 0 -1.038662 6.806621 10.468515 38 1 0 0.634482 5.813161 11.976590 39 1 0 3.214797 5.056371 8.623696 40 1 0 1.516806 6.031843 7.104620 41 1 0 1.949580 8.739924 2.406895 42 1 0 0.429797 10.968700 -0.926733 43 1 0 -1.624454 11.544278 0.431910 44 1 0 -0.941966 11.060837 4.837168 45 1 0 -0.279979 10.058377 6.145563 46 1 0 -0.449625 6.490606 3.621154 47 1 0 -2.227425 6.459798 3.592104 48 1 0 -1.333305 7.398102 2.380195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862812 0.000000 3 F 8.714628 5.418173 0.000000 4 O 4.646061 4.234429 4.783106 0.000000 5 N 5.422712 3.916742 5.538753 2.805794 0.000000 6 N 5.875132 5.210182 6.189057 3.065623 1.347847 7 N 7.611211 5.392213 5.443916 4.367816 2.189197 8 N 2.554551 5.226052 7.428126 2.772329 4.306194 9 N 9.348505 12.634232 13.168726 9.007026 10.026033 10 C 7.164556 5.888303 6.085518 3.978505 2.076535 11 C 6.596486 4.084403 5.052898 3.695490 1.347932 12 C 4.077517 3.013843 5.791311 2.418201 1.439181 13 C 4.024867 2.879954 4.873370 1.398289 2.478027 14 C 2.843224 2.987502 5.884632 2.433077 3.831952 15 C 3.720690 3.814882 5.626814 2.923949 5.021903 16 C 1.737454 4.190601 7.170022 2.938019 4.229635 17 C 1.715588 6.278182 9.534927 4.988410 5.865121 18 C 2.543120 6.299164 8.794376 4.084476 5.260249 19 C 8.189783 11.518028 12.267744 7.973434 9.028549 20 C 3.982402 7.579482 9.494163 4.756128 5.943070 21 C 4.703170 8.664187 10.843422 6.081228 6.940529 22 C 6.076473 9.887988 11.639358 6.962671 7.834986 23 C 6.764774 10.159715 11.227474 6.760953 7.865713 24 C 6.291171 9.254640 9.928310 5.596569 6.996752 25 C 4.975397 7.937368 8.991622 4.461728 5.984855 26 C 5.246031 2.374815 3.619985 2.348890 3.001148 27 C 6.417176 3.624628 2.345338 2.637219 3.612143 28 C 7.585779 4.080046 1.338133 4.022656 4.629549 29 C 7.818306 3.615856 2.346956 4.932910 5.117197 30 C 6.892999 2.343498 3.604927 4.785211 4.703481 31 C 5.569038 1.354864 4.063577 3.674884 3.686173 32 H 7.937938 6.962715 6.750786 4.709309 3.118303 33 H 6.803004 3.489751 4.763501 4.164137 2.137318 34 H 4.155254 4.775544 5.736724 0.973683 3.115791 35 H 2.840157 2.258812 6.215939 3.351965 4.126000 36 H 2.453351 7.187293 10.614106 6.052081 6.789803 37 H 4.428963 8.670432 11.367170 6.587561 7.206370 38 H 6.778173 10.749731 12.685207 7.987362 8.689353 39 H 7.116331 9.699440 9.772046 5.778167 7.315559 40 H 4.911457 7.319308 7.985928 3.600384 5.480638 41 H 6.564654 4.511338 2.593060 2.236751 3.702393 42 H 8.854089 4.505727 2.586273 5.975928 6.082652 43 H 7.323690 2.552231 4.506335 5.753578 5.442459 44 H 4.157360 2.306768 6.090343 3.354811 2.077629 45 H 3.481459 3.825996 6.745267 2.735458 2.035654 46 H 4.211389 4.650999 5.515507 2.569097 5.112850 47 H 3.483134 4.396386 6.601611 3.912395 5.936559 48 H 4.615638 3.492117 4.898736 3.311101 5.230021 6 7 8 9 10 6 N 0.000000 7 N 2.263722 0.000000 8 N 4.340923 6.320966 0.000000 9 N 8.993388 11.022550 7.623134 0.000000 10 C 1.320526 1.357567 5.615685 9.703073 0.000000 11 C 2.204911 1.317447 5.583084 11.158022 2.082336 12 C 2.418114 3.593538 3.333765 9.964106 3.456324 13 C 3.285299 4.348388 2.954294 9.976312 4.247167 14 C 4.581764 5.849027 2.474956 10.037603 5.682104 15 C 5.693208 6.839841 3.174220 10.358572 6.702227 16 C 4.650528 6.370660 1.302457 8.884046 5.912312 17 C 5.928941 7.971569 2.304205 7.761545 7.247599 18 C 5.119756 7.255943 1.376530 6.859479 6.414577 19 C 8.059192 10.156110 6.478394 1.161681 8.859371 20 C 5.473916 7.709407 2.456987 5.391632 6.673681 21 C 6.385070 8.647992 3.727476 4.830128 7.546368 22 C 7.093484 9.338793 4.869995 3.507957 8.134504 23 C 7.006605 9.183030 5.080927 2.591377 7.935560 24 C 6.179942 8.297781 4.239230 3.512002 7.101687 25 C 5.359700 7.519841 2.858692 4.834228 6.427972 26 C 4.036516 4.305122 4.417373 11.320559 4.632220 27 C 4.396396 4.328063 5.191016 11.506885 4.711809 28 C 5.485356 4.904238 6.542897 12.825770 5.567552 29 C 6.184066 5.421859 7.205658 13.902115 6.274140 30 C 5.934238 5.399065 6.674481 13.757579 6.213793 31 C 4.929814 4.865715 5.341695 12.530766 5.446112 32 H 2.098715 2.148576 6.223977 9.357415 1.081333 33 H 3.232985 2.146802 6.088741 12.119084 3.143471 34 H 3.107045 4.826373 1.961826 8.135911 4.195086 35 H 5.080098 6.129799 3.319106 10.934071 6.133202 36 H 6.794698 8.868101 3.346580 7.716440 8.101644 37 H 6.767790 9.003907 4.069419 5.634608 7.966067 38 H 7.928717 10.162002 5.831110 3.484757 8.941905 39 H 6.436385 8.414042 4.879569 3.492834 7.220453 40 H 4.951317 6.986465 2.505203 5.651395 5.987888 41 H 4.163625 4.335257 4.943136 10.708531 4.467571 42 H 7.129576 6.141907 8.281531 14.906420 7.096922 43 H 6.733317 6.106605 7.427991 14.660697 7.000827 44 H 3.250893 3.984211 4.059777 10.900733 4.122440 45 H 2.487680 4.185913 2.716019 9.138243 3.728550 46 H 5.559297 6.814624 2.986416 9.628159 6.538216 47 H 6.593585 7.846161 3.479637 10.549541 7.670476 48 H 6.047850 6.848021 4.177187 11.314954 6.911548 11 12 13 14 15 11 C 0.000000 12 C 2.523299 0.000000 13 C 3.324493 1.551597 0.000000 14 C 4.761989 2.547593 1.562553 0.000000 15 C 5.821551 3.911770 2.549829 1.531561 0.000000 16 C 5.411855 2.954035 2.511744 1.501188 2.480209 17 C 7.170829 4.752011 4.799948 3.910657 4.681133 18 C 6.593195 4.336766 4.250098 3.666136 4.352809 19 C 10.202868 8.888169 8.893310 8.907438 9.258949 20 C 7.271238 5.300813 5.255610 4.925304 5.481086 21 C 8.272081 6.345359 6.501862 6.139173 6.773131 22 C 9.127073 7.416704 7.563587 7.334264 7.885273 23 C 9.096439 7.600737 7.594274 7.530706 7.930729 24 C 8.191969 6.751726 6.558859 6.582111 6.864863 25 C 7.234263 5.558664 5.306008 5.221497 5.556704 26 C 3.230064 2.504399 1.521240 2.531907 2.999790 27 C 3.569336 3.558449 2.528492 3.625188 3.677402 28 C 4.230456 4.694250 3.802962 4.775294 4.685269 29 C 4.586126 5.051964 4.343656 5.124947 5.128651 30 C 4.320925 4.372159 3.842937 4.418817 4.665535 31 C 3.655345 3.097669 2.557451 3.116034 3.629416 32 H 3.125915 4.441729 5.175372 6.581304 7.545451 33 H 1.081478 2.862200 3.513090 4.834675 5.836037 34 H 4.224176 2.612149 1.920597 2.522106 3.114163 35 H 4.919137 2.756635 2.168335 1.093925 2.157359 36 H 8.097285 5.710878 5.859749 4.948245 5.682702 37 H 8.542340 6.505881 6.796953 6.307309 7.053638 38 H 9.975350 8.282056 8.528400 8.268655 8.867411 39 H 8.417906 7.205867 6.898456 7.057260 7.205123 40 H 6.667467 5.065946 4.582173 4.589985 4.777546 41 H 3.818397 3.793137 2.718168 3.868264 3.826151 42 H 5.414338 6.097539 5.427256 6.178168 6.098845 43 H 5.003205 5.053279 4.690684 5.090376 5.379642 44 H 2.758349 1.091995 2.186463 2.829766 4.238482 45 H 3.312793 1.091706 2.178380 2.733833 4.167890 46 H 5.954679 4.192777 2.757940 2.160455 1.092082 47 H 6.793716 4.714326 3.506137 2.173493 1.093154 48 H 5.798550 4.234407 2.812213 2.169756 1.092938 16 17 18 19 20 16 C 0.000000 17 C 2.431619 0.000000 18 C 2.227048 1.371064 0.000000 19 C 7.731649 6.613792 5.697818 0.000000 20 C 3.591252 2.536222 1.467993 4.229962 0.000000 21 C 4.719313 3.032383 2.501761 3.717428 1.401128 22 C 5.972977 4.409433 3.771981 2.451838 2.422360 23 C 6.318608 5.208948 4.268139 1.429699 2.800267 24 C 5.530918 4.941792 3.759061 2.453559 2.421988 25 C 4.147825 3.761012 2.481832 3.719776 1.400700 26 C 3.852763 6.226813 5.739509 10.265837 6.742861 27 C 4.873243 7.233813 6.554257 10.517426 7.367803 28 C 6.129216 8.526772 7.908841 11.856972 8.750517 29 C 6.569974 8.971471 8.541792 12.893583 9.534084 30 C 5.855990 8.186898 7.939828 12.698187 9.066964 31 C 4.508368 6.819997 6.580628 11.450586 7.731442 32 H 6.688295 7.830116 6.908259 8.609527 6.949198 33 H 5.700507 7.607493 7.159375 11.135503 7.986477 34 H 2.483520 4.219777 3.197774 7.076783 3.786397 35 H 2.118835 4.259038 4.327705 9.790414 5.694026 36 H 3.491301 1.080396 2.211966 6.608770 2.937708 37 H 4.827915 2.745172 2.728079 4.583860 2.160433 38 H 6.864482 5.076594 4.648528 2.669476 3.407040 39 H 6.172359 5.881417 4.629460 2.673094 3.406290 40 H 3.761163 4.025969 2.677753 4.596290 2.148630 41 H 4.897251 7.141793 6.285994 9.762321 6.913213 42 H 7.636753 10.040695 9.620959 13.913806 10.607225 43 H 6.494906 8.736814 8.632464 13.583231 9.834243 44 H 3.382057 5.117400 4.973076 9.809829 6.076216 45 H 2.537378 3.880156 3.477978 8.047441 4.407918 46 H 2.759057 4.803171 4.191094 8.565623 5.084250 47 H 2.698283 4.505218 4.412665 9.441635 5.595950 48 H 3.433113 5.713481 5.405748 10.231543 6.524737 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410872 1.401175 0.000000 24 C 2.785718 2.423093 1.400172 0.000000 25 C 2.412432 2.786958 2.411581 1.385467 0.000000 26 C 8.012485 9.050560 9.005986 7.897774 6.689898 27 C 8.695082 9.599806 9.356554 8.136489 7.055004 28 C 10.078896 10.984667 10.719822 9.480541 8.422957 29 C 10.824522 11.830288 11.693662 10.510616 9.371516 30 C 10.292147 11.397679 11.423626 10.334757 9.106945 31 C 8.933620 10.062730 10.147722 9.108616 7.848832 32 H 7.726202 8.140258 7.832599 7.055906 6.582727 33 H 9.019079 9.958099 9.980360 9.054644 8.016930 34 H 5.113147 5.993966 5.829283 4.705911 3.525526 35 H 6.797041 8.064118 8.390520 7.529049 6.155336 36 H 2.933261 4.254287 5.276048 5.284418 4.287036 37 H 1.085474 2.134141 3.389799 3.870895 3.400423 38 H 2.148713 1.084825 2.155049 3.404409 3.871731 39 H 3.870546 3.404779 2.154419 1.084848 2.148784 40 H 3.393084 3.871261 3.396388 2.145412 1.084336 41 H 8.258525 9.048171 8.672563 7.400027 6.420484 42 H 11.903524 12.898291 12.733775 11.531321 10.414163 43 H 11.011409 12.169407 12.280042 11.238618 9.978211 44 H 7.040029 8.188787 8.494795 7.714796 6.486305 45 H 5.351984 6.446320 6.739379 6.015406 4.828282 46 H 6.441448 7.424699 7.300493 6.139742 4.911896 47 H 6.796842 7.949253 8.099029 7.127805 5.817718 48 H 7.831979 8.930518 8.926222 7.808765 6.529281 26 27 28 29 30 26 C 0.000000 27 C 1.393966 0.000000 28 C 2.407475 1.386403 0.000000 29 C 2.822841 2.428172 1.386446 0.000000 30 C 2.442103 2.787224 2.384883 1.390764 0.000000 31 C 1.395178 2.381239 2.725459 2.394183 1.384443 32 H 5.611002 5.559893 6.390506 7.185605 7.225643 33 H 3.025369 3.438836 3.827301 3.878936 3.505776 34 H 3.193737 3.607743 4.993625 5.873789 5.631556 35 H 2.748972 4.031462 4.988162 5.038012 4.081587 36 H 7.280536 8.309259 9.596882 10.010360 9.180707 37 H 8.314693 9.137272 10.505801 11.136162 10.479567 38 H 10.029542 10.623117 12.008753 12.824152 12.345869 39 H 8.121797 8.175841 9.468033 10.592431 10.558431 40 H 5.868573 6.119299 7.467395 8.466315 8.293173 41 H 2.144727 1.082703 2.149708 3.405267 3.869824 42 H 3.906595 3.402545 2.144770 1.084042 2.166082 43 H 3.408501 3.871015 3.383736 2.166651 1.084406 44 H 2.715328 3.948751 4.877123 4.928644 4.004482 45 H 3.453027 4.474033 5.692965 6.109544 5.407958 46 H 3.322080 3.669924 4.771029 5.479968 5.253926 47 H 4.008843 4.737884 5.665865 5.992602 5.434446 48 H 2.662528 3.192274 3.949939 4.272470 3.887333 31 32 33 34 35 31 C 0.000000 32 H 6.490551 0.000000 33 H 3.052237 4.158312 0.000000 34 H 4.430685 4.822294 4.808163 0.000000 35 H 2.807438 7.106686 4.793302 3.518969 0.000000 36 H 7.816696 8.631678 8.543619 5.258211 5.204811 37 H 9.099962 8.214966 9.227311 5.649037 6.812105 38 H 10.996624 8.903946 10.812416 7.019585 8.936579 39 H 9.407981 7.081758 9.301526 4.984630 8.066311 40 H 7.091877 6.215730 7.406041 2.731473 5.606550 41 H 3.368332 5.172472 3.973075 3.164673 4.516627 42 H 3.389501 7.965338 4.643383 6.927145 6.047098 43 H 2.133473 8.032059 4.069573 6.551266 4.550072 44 H 2.775139 5.156326 2.734477 3.611945 2.594730 45 H 4.087934 4.572788 3.812796 2.518290 3.038796 46 H 4.258724 7.272693 6.122088 2.676284 3.059563 47 H 4.440169 8.506977 6.783148 3.933679 2.523730 48 H 3.086993 7.800630 5.645054 3.769980 2.476741 36 37 38 39 40 36 H 0.000000 37 H 2.313713 0.000000 38 H 4.718786 2.461841 0.000000 39 H 6.299231 4.955668 4.297983 0.000000 40 H 4.754480 4.294937 4.956047 2.478369 0.000000 41 H 8.218126 8.812319 10.093289 7.336071 5.439634 42 H 11.075618 12.220104 13.896662 11.572491 9.489825 43 H 9.680479 11.114045 13.085416 11.515930 9.207579 44 H 6.009601 7.058312 8.999702 8.226183 6.039675 45 H 4.786731 5.462366 7.270418 6.585945 4.512339 46 H 5.816372 6.879912 8.452664 6.364782 4.026395 47 H 5.399116 6.987022 8.883032 7.543494 5.151716 48 H 6.713350 8.115269 9.923458 8.071570 5.684188 41 42 43 44 45 41 H 0.000000 42 H 4.288387 0.000000 43 H 4.953654 2.529258 0.000000 44 H 4.433272 5.925603 4.483949 0.000000 45 H 4.548284 7.165880 6.054861 1.776245 0.000000 46 H 3.505715 6.442824 6.090246 4.754797 4.373833 47 H 4.904188 6.914543 6.016838 4.936815 4.823118 48 H 3.546623 5.176241 4.590355 4.427809 4.729118 46 47 48 46 H 0.000000 47 H 1.778304 0.000000 48 H 1.773251 1.774426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340578 0.0735367 0.0657721 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5238125231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4863966728 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000191 0.000045 -0.000086 Rot= 1.000000 -0.000003 0.000003 -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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010397 0.000006591 -0.000006922 2 9 -0.000000565 0.000002640 -0.000001253 3 9 -0.000000220 0.000001407 0.000000773 4 8 0.000007229 -0.000002003 -0.000007147 5 7 -0.000002100 -0.000004761 0.000007021 6 7 -0.000005033 -0.000003444 0.000002830 7 7 0.000000144 0.000006374 0.000009970 8 7 -0.000007877 -0.000000820 -0.000006346 9 7 -0.000002077 -0.000002399 0.000002003 10 6 0.000002196 0.000006962 -0.000013184 11 6 0.000013843 0.000003383 -0.000001230 12 6 -0.000009366 -0.000000244 0.000004697 13 6 -0.000007760 -0.000001513 0.000002937 14 6 -0.000001017 -0.000004417 0.000007837 15 6 0.000002021 -0.000000551 -0.000000701 16 6 -0.000006830 0.000001373 -0.000000843 17 6 -0.000009065 -0.000006861 -0.000001852 18 6 0.000013800 0.000002116 0.000006729 19 6 0.000009527 0.000002594 0.000001759 20 6 -0.000000476 0.000000057 -0.000001517 21 6 0.000000557 0.000000714 -0.000000684 22 6 -0.000003122 0.000000190 0.000000999 23 6 -0.000005101 -0.000001377 -0.000000472 24 6 0.000002382 -0.000000269 -0.000002609 25 6 -0.000002368 -0.000002156 -0.000001475 26 6 0.000005075 -0.000001869 -0.000001623 27 6 0.000001924 0.000001300 -0.000001320 28 6 0.000000246 -0.000001948 -0.000001191 29 6 0.000001634 0.000002926 0.000002505 30 6 0.000000824 0.000001428 -0.000000259 31 6 -0.000006804 -0.000001788 -0.000003505 32 1 -0.000004695 -0.000000299 -0.000000791 33 1 -0.000001069 -0.000001313 -0.000002403 34 1 -0.000001011 0.000002556 0.000001775 35 1 0.000002009 -0.000002457 -0.000000366 36 1 -0.000004816 -0.000004149 0.000007369 37 1 -0.000002089 -0.000000014 0.000000068 38 1 0.000000111 -0.000001188 0.000001173 39 1 0.000001216 0.000000894 0.000001550 40 1 0.000000766 0.000001218 0.000000369 41 1 0.000001084 -0.000000467 0.000000737 42 1 0.000001077 -0.000000033 0.000000065 43 1 0.000000885 -0.000001149 0.000000026 44 1 0.000000855 0.000001098 0.000000750 45 1 0.000000491 -0.000000115 -0.000001046 46 1 -0.000001011 0.000000327 -0.000000563 47 1 0.000002565 0.000001791 -0.000001517 48 1 0.000001611 -0.000000331 -0.000003124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013843 RMS 0.000004005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011547 RMS 0.000002765 Search for a local minimum. Step number 120 out of a maximum of 288 All quantities 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 6.12D-09 DEPred=-7.77D-11 R=-7.87D+01 Trust test=-7.87D+01 RLast= 8.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00011 0.00212 0.00280 0.00309 Eigenvalues --- 0.00440 0.00696 0.00821 0.01077 0.01342 Eigenvalues --- 0.01462 0.01574 0.01784 0.01856 0.01886 Eigenvalues --- 0.01977 0.02083 0.02102 0.02142 0.02177 Eigenvalues --- 0.02188 0.02203 0.02225 0.02233 0.02238 Eigenvalues --- 0.02259 0.02284 0.02317 0.02350 0.02442 Eigenvalues --- 0.02611 0.03082 0.03288 0.03518 0.03941 Eigenvalues --- 0.04068 0.04450 0.04725 0.05011 0.05164 Eigenvalues --- 0.05368 0.05547 0.05599 0.06151 0.06572 Eigenvalues --- 0.06861 0.07624 0.08104 0.09144 0.10126 Eigenvalues --- 0.11491 0.13574 0.13820 0.14247 0.14637 Eigenvalues --- 0.15086 0.15378 0.15431 0.15650 0.15777 Eigenvalues --- 0.15877 0.15915 0.15979 0.16809 0.16986 Eigenvalues --- 0.17783 0.18571 0.19390 0.19504 0.19739 Eigenvalues --- 0.20738 0.21599 0.21688 0.22004 0.22454 Eigenvalues --- 0.22509 0.22930 0.23335 0.23603 0.23771 Eigenvalues --- 0.24645 0.24921 0.25269 0.25318 0.26080 Eigenvalues --- 0.27560 0.27916 0.28648 0.29725 0.30454 Eigenvalues --- 0.30607 0.31957 0.32786 0.33330 0.33725 Eigenvalues --- 0.34086 0.34467 0.34551 0.34581 0.34931 Eigenvalues --- 0.34993 0.35346 0.35515 0.35598 0.35650 Eigenvalues --- 0.35741 0.36226 0.36278 0.36488 0.36822 Eigenvalues --- 0.37368 0.38110 0.39038 0.41029 0.41440 Eigenvalues --- 0.42021 0.42815 0.44160 0.45117 0.45670 Eigenvalues --- 0.45900 0.46390 0.47044 0.47312 0.47572 Eigenvalues --- 0.48176 0.48428 0.49124 0.49311 0.50387 Eigenvalues --- 0.50639 0.52279 0.53099 0.54560 0.56259 Eigenvalues --- 0.59801 0.64063 1.23228 Eigenvalue 1 is 1.35D-08 Eigenvector: D16 D15 D73 D14 D75 1 0.29651 0.29584 0.28207 0.26861 0.26085 D74 D76 D63 D13 D67 1 0.23408 0.21286 -0.19246 0.18781 -0.18512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.91636972D-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=T Rises=F RFO-DIIS coefs: -0.41351 1.41351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014375 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28331 -0.00001 -0.00005 0.00001 -0.00004 3.28327 R2 3.24199 0.00001 0.00003 -0.00001 0.00001 3.24200 R3 2.56032 0.00000 -0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 -0.00000 -0.00000 0.00001 0.00000 2.52871 R5 2.64238 0.00000 0.00003 -0.00001 0.00002 2.64240 R6 1.83999 0.00000 -0.00000 0.00001 0.00001 1.84000 R7 2.54706 -0.00000 -0.00001 0.00002 0.00001 2.54707 R8 2.54722 0.00001 0.00003 -0.00003 0.00000 2.54722 R9 2.71966 0.00001 0.00003 -0.00001 0.00003 2.71968 R10 2.49543 0.00001 0.00002 -0.00001 0.00001 2.49545 R11 2.56543 -0.00001 -0.00003 0.00001 -0.00002 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00001 2.48961 R13 2.46129 -0.00000 -0.00000 0.00000 0.00000 2.46129 R14 2.60126 0.00001 0.00002 0.00001 0.00002 2.60129 R15 2.19526 0.00000 0.00000 0.00001 0.00001 2.19526 R16 2.04342 -0.00000 -0.00001 0.00001 -0.00000 2.04342 R17 2.04370 0.00000 0.00001 -0.00001 -0.00000 2.04370 R18 2.93209 0.00001 0.00001 0.00002 0.00003 2.93213 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00001 2.06357 R20 2.06303 -0.00000 -0.00000 0.00001 0.00000 2.06303 R21 2.95280 0.00000 -0.00001 0.00002 0.00001 2.95280 R22 2.87473 0.00001 0.00003 -0.00000 0.00002 2.87475 R23 2.89423 0.00000 0.00001 0.00000 0.00001 2.89424 R24 2.83683 0.00000 -0.00001 -0.00000 -0.00001 2.83682 R25 2.06722 -0.00000 -0.00001 -0.00001 -0.00001 2.06721 R26 2.06373 -0.00000 -0.00001 0.00000 -0.00001 2.06373 R27 2.06576 -0.00000 -0.00001 -0.00001 -0.00002 2.06575 R28 2.06535 0.00000 0.00001 -0.00001 0.00000 2.06535 R29 2.59094 0.00001 0.00004 -0.00003 0.00001 2.59094 R30 2.04165 0.00001 0.00003 -0.00002 0.00001 2.04166 R31 2.77410 0.00000 0.00000 0.00001 0.00001 2.77412 R32 2.70174 0.00001 0.00003 -0.00003 0.00000 2.70174 R33 2.64775 0.00000 0.00001 -0.00001 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00001 2.64695 R35 2.61627 0.00000 0.00000 -0.00001 -0.00000 2.61627 R36 2.05125 0.00000 0.00001 -0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00001 -0.00001 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64594 0.00000 0.00001 -0.00000 0.00001 2.64595 R40 2.61815 0.00000 0.00001 -0.00001 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 -0.00000 0.00001 0.00001 2.04910 R43 2.63421 0.00000 0.00001 -0.00000 0.00000 2.63422 R44 2.63650 0.00001 0.00002 -0.00002 0.00000 2.63651 R45 2.61992 -0.00000 -0.00000 0.00001 0.00000 2.61993 R46 2.04601 0.00000 0.00000 0.00000 0.00001 2.04602 R47 2.62000 -0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56254 0.00001 0.00002 0.00000 0.00003 1.56257 A2 1.86340 -0.00000 -0.00003 0.00001 -0.00002 1.86338 A3 1.91555 -0.00001 -0.00002 0.00000 -0.00001 1.91553 A4 2.10022 0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26388 0.00001 0.00003 -0.00001 0.00002 2.26391 A6 1.78351 -0.00000 -0.00000 0.00001 0.00000 1.78351 A7 1.78417 -0.00000 -0.00001 0.00001 0.00000 1.78417 A8 1.96238 0.00001 0.00002 -0.00000 0.00002 1.96240 A9 2.01403 0.00001 0.00002 -0.00002 -0.00000 2.01403 A10 2.12031 -0.00000 -0.00003 0.00001 -0.00002 2.12030 A11 2.14882 -0.00000 0.00001 0.00001 0.00002 2.14883 A12 1.92744 0.00000 0.00001 -0.00000 0.00001 1.92745 A13 2.14418 -0.00000 -0.00002 -0.00000 -0.00002 2.14416 A14 2.21156 -0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95210 A16 1.91236 -0.00000 -0.00001 0.00001 -0.00000 1.91236 A17 1.85491 -0.00000 -0.00002 -0.00002 -0.00004 1.85488 A18 1.92669 0.00000 0.00003 -0.00000 0.00002 1.92671 A19 1.91590 -0.00000 -0.00001 0.00002 0.00001 1.91591 A20 1.89998 0.00000 0.00001 -0.00001 0.00000 1.89998 A21 1.92010 -0.00000 -0.00001 0.00000 -0.00001 1.92009 A22 1.92682 0.00000 -0.00000 -0.00002 -0.00002 1.92679 A23 1.86850 -0.00000 -0.00004 -0.00000 -0.00004 1.86846 A24 1.91609 0.00000 0.00002 0.00002 0.00004 1.91613 A25 1.90543 0.00000 0.00000 0.00001 0.00001 1.90544 A26 1.92632 -0.00000 0.00002 -0.00001 0.00001 1.92634 A27 1.93712 -0.00001 -0.00003 0.00002 -0.00001 1.93711 A28 1.92194 0.00001 0.00005 -0.00004 0.00001 1.92196 A29 1.88711 -0.00000 -0.00002 0.00000 -0.00001 1.88710 A30 1.91512 0.00000 0.00002 -0.00001 0.00001 1.91513 A31 1.90902 0.00000 -0.00002 0.00003 0.00000 1.90902 A32 1.89274 -0.00000 0.00000 -0.00000 0.00000 1.89275 A33 1.91513 0.00000 0.00001 0.00000 0.00001 1.91515 A34 1.93202 -0.00000 -0.00001 0.00000 -0.00001 1.93201 A35 1.92707 0.00000 0.00001 0.00000 0.00001 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89360 -0.00000 -0.00001 -0.00001 -0.00001 1.89358 A38 1.89407 -0.00000 -0.00000 0.00001 0.00000 1.89408 A39 1.98237 -0.00000 -0.00000 -0.00001 -0.00001 1.98235 A40 2.14003 0.00000 0.00001 0.00004 0.00004 2.14007 A41 2.16074 0.00000 -0.00000 -0.00003 -0.00003 2.16071 A42 1.92789 -0.00001 -0.00002 0.00001 -0.00002 1.92787 A43 2.11159 0.00000 0.00001 0.00001 0.00002 2.11161 A44 2.24338 0.00000 0.00002 -0.00002 -0.00000 2.24338 A45 1.98951 -0.00000 -0.00002 0.00000 -0.00001 1.98950 A46 2.08477 0.00000 0.00001 -0.00000 0.00001 2.08478 A47 2.20883 0.00000 0.00001 -0.00000 0.00000 2.20883 A48 2.11808 -0.00000 -0.00001 -0.00000 -0.00001 2.11807 A49 2.09056 0.00000 0.00001 0.00000 0.00001 2.09057 A50 2.07455 -0.00000 -0.00001 0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00001 -0.00000 0.00001 2.10877 A52 2.09636 -0.00000 -0.00000 -0.00001 -0.00001 2.09635 A53 2.07785 -0.00000 -0.00001 0.00001 0.00000 2.07785 A54 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A55 2.10266 0.00000 0.00002 -0.00001 0.00001 2.10267 A56 2.08835 -0.00000 -0.00001 0.00001 -0.00001 2.08835 A57 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 -0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08877 -0.00000 -0.00001 0.00001 -0.00000 2.08877 A62 2.10126 0.00000 0.00001 -0.00001 0.00000 2.10126 A63 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 0.00000 0.00000 2.09639 A66 2.09859 -0.00001 -0.00001 0.00000 -0.00001 2.09859 A67 2.13779 0.00001 0.00001 -0.00000 0.00001 2.13779 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 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0.00004 -0.00004 -0.00106 D116 3.13835 -0.00000 -0.00003 0.00002 -0.00001 3.13834 D117 -0.00048 0.00000 0.00003 -0.00001 0.00002 -0.00046 D118 3.14118 0.00000 0.00004 -0.00002 0.00002 3.14119 D119 -3.13981 -0.00000 -0.00002 0.00001 -0.00001 -3.13982 D120 0.00184 -0.00000 -0.00001 -0.00001 -0.00001 0.00183 D121 3.13383 -0.00000 -0.00004 0.00001 -0.00004 3.13379 D122 0.00100 0.00000 0.00005 -0.00003 0.00002 0.00102 D123 -0.00782 -0.00000 -0.00005 0.00002 -0.00003 -0.00785 D124 -3.14065 0.00000 0.00004 -0.00001 0.00002 -3.14063 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001019 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-6.115439D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989525 7.932831 6.655260 2 9 0 -2.048509 10.786218 2.831720 3 9 0 2.369665 9.510165 -0.033247 4 8 0 1.063284 8.401947 4.432492 5 7 0 1.116081 11.122959 5.115037 6 7 0 2.082007 10.827006 6.007286 7 7 0 2.796460 12.409418 4.554719 8 7 0 -0.503997 7.371651 6.474176 9 7 0 3.790202 4.334953 11.992425 10 6 0 3.063834 11.625630 5.630426 11 6 0 1.562483 12.059222 4.254188 12 6 0 -0.124583 10.393559 5.118224 13 6 0 -0.076252 9.167923 4.167968 14 6 0 -1.366504 8.305703 4.350756 15 6 0 -1.345382 7.084156 3.427138 16 6 0 -1.491288 7.859310 5.778591 17 6 0 -2.204386 7.262209 8.025330 18 6 0 -0.879835 7.033925 7.754627 19 6 0 3.001734 4.797708 11.275707 20 6 0 0.115800 6.469345 8.673856 21 6 0 -0.119471 6.405117 10.053596 22 6 0 0.820928 5.856467 10.908810 23 6 0 2.028273 5.364587 10.395330 24 6 0 2.277995 5.434169 9.019362 25 6 0 1.328920 5.981651 8.171398 26 6 0 0.036616 9.654039 2.730903 27 6 0 1.163808 9.344349 1.971511 28 6 0 1.277998 9.822005 0.675007 29 6 0 0.301302 10.612498 0.088987 30 6 0 -0.827849 10.929719 0.836390 31 6 0 -0.939429 10.449590 2.130105 32 1 0 4.007873 11.647452 6.157297 33 1 0 0.960090 12.445496 3.443319 34 1 0 0.944301 8.018631 5.319611 35 1 0 -2.230659 8.930443 4.106635 36 1 0 -2.751719 7.052791 8.932985 37 1 0 -1.038713 6.806451 10.468548 38 1 0 0.634399 5.812865 11.976588 39 1 0 3.214837 5.056441 8.623709 40 1 0 1.516849 6.031968 7.104654 41 1 0 1.949555 8.739952 2.406897 42 1 0 0.429773 10.968653 -0.926787 43 1 0 -1.624507 11.544202 0.431817 44 1 0 -0.941958 11.060919 4.837195 45 1 0 -0.279888 10.058484 6.145565 46 1 0 -0.449710 6.490366 3.621614 47 1 0 -2.227497 6.459915 3.591949 48 1 0 -1.332766 7.397950 2.380292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862796 0.000000 3 F 8.714644 5.418174 0.000000 4 O 4.646076 4.234440 4.783054 0.000000 5 N 5.422657 3.916831 5.538719 2.805808 0.000000 6 N 5.875079 5.210283 6.189092 3.065727 1.347854 7 N 7.611158 5.392331 5.444011 4.367913 2.189203 8 N 2.554518 5.226115 7.428171 2.772427 4.306300 9 N 9.348516 12.634394 13.168809 9.007170 10.026287 10 C 7.164511 5.888415 6.085577 3.978615 2.076547 11 C 6.596440 4.084510 5.052854 3.695490 1.347933 12 C 4.077445 3.013930 5.791313 2.418217 1.439195 13 C 4.024827 2.879972 4.873381 1.398297 2.478057 14 C 2.843232 2.987567 5.884655 2.433067 3.832008 15 C 3.720783 3.814993 5.626842 2.923864 5.021925 16 C 1.737431 4.190624 7.170059 2.938074 4.229667 17 C 1.715595 6.278258 9.534983 4.988502 5.865211 18 C 2.543114 6.299248 8.794430 4.084578 5.260353 19 C 8.189793 11.518165 12.267811 7.973563 9.028751 20 C 3.982407 7.579590 9.494216 4.756243 5.943222 21 C 4.703169 8.664336 10.843501 6.081369 6.940748 22 C 6.076473 9.888149 11.639446 6.962822 7.835232 23 C 6.764783 10.159844 11.227536 6.761079 7.865903 24 C 6.291188 9.254727 9.928337 5.596660 6.996866 25 C 4.975414 7.937447 8.991649 4.461817 5.984956 26 C 5.246015 2.374814 3.619992 2.348870 3.001177 27 C 6.417169 3.624628 2.345344 2.637168 3.612131 28 C 7.585786 4.080045 1.338135 4.022607 4.629532 29 C 7.818318 3.615850 2.346957 4.932868 5.117188 30 C 6.892998 2.343490 3.604927 4.785182 4.703512 31 C 5.569021 1.354858 4.063584 3.674873 3.686240 32 H 7.937881 6.962826 6.750892 4.709443 3.118310 33 H 6.802954 3.489832 4.763358 4.164060 2.137306 34 H 4.155275 4.775569 5.736673 0.973688 3.115801 35 H 2.840175 2.258869 6.215922 3.351948 4.126096 36 H 2.453376 7.187379 10.614169 6.052182 6.789910 37 H 4.428946 8.670604 11.367268 6.587713 7.206626 38 H 6.778172 10.749924 12.685319 7.987532 8.689649 39 H 7.116355 9.699500 9.772044 5.778225 7.315613 40 H 4.911480 7.319333 7.985911 3.600413 5.480637 41 H 6.564644 4.511341 2.593071 2.236686 3.702355 42 H 8.854109 4.505722 2.586268 5.975884 6.082636 43 H 7.323696 2.552225 4.506329 5.753554 5.442501 44 H 4.157262 2.306913 6.090393 3.354834 2.077635 45 H 3.481425 3.826119 6.745258 2.735479 2.035639 46 H 4.211220 4.651283 5.515983 2.569206 5.113016 47 H 3.483395 4.396235 6.601513 3.912447 5.936606 48 H 4.615875 3.492339 4.898430 3.310679 5.229854 6 7 8 9 10 6 N 0.000000 7 N 2.263718 0.000000 8 N 4.341069 6.321110 0.000000 9 N 8.993697 11.022885 7.623173 0.000000 10 C 1.320533 1.357556 5.615841 9.703434 0.000000 11 C 2.204907 1.317443 5.583189 11.158288 2.082328 12 C 2.418129 3.593566 3.333840 9.964282 3.456350 13 C 3.285382 4.348488 2.954345 9.976433 4.247264 14 C 4.581843 5.849132 2.474931 10.037609 5.682197 15 C 5.693249 6.839935 3.174117 10.358402 6.702287 16 C 4.650587 6.370725 1.302457 8.884086 5.912382 17 C 5.929034 7.971660 2.304209 7.761557 7.247700 18 C 5.119880 7.256065 1.376542 6.859492 6.414711 19 C 8.059441 10.156374 6.478428 1.161684 8.859660 20 C 5.474101 7.709585 2.457010 5.391638 6.673879 21 C 6.385314 8.648233 3.727505 4.830133 7.546630 22 C 7.093766 9.339077 4.870030 3.507965 8.134815 23 C 7.006842 9.183272 5.080959 2.591381 7.935827 24 C 6.180106 8.297948 4.239255 3.512002 7.101874 25 C 5.359850 7.519989 2.858714 4.834230 6.428139 26 C 4.036603 4.305248 4.417426 11.320684 4.632327 27 C 4.396458 4.328183 5.191060 11.506986 4.711900 28 C 5.485404 4.904345 6.542943 12.825867 5.567626 29 C 6.184108 5.421946 7.205708 13.902224 6.274198 30 C 5.934305 5.399176 6.674530 13.757706 6.213877 31 C 4.929914 4.865856 5.341747 12.530905 5.446232 32 H 2.098712 2.148573 6.224135 9.357818 1.081331 33 H 3.232976 2.146804 6.088805 12.119310 3.143463 34 H 3.107128 4.826444 1.961930 8.136037 4.195172 35 H 5.080208 6.129925 3.319103 10.934120 6.133321 36 H 6.794801 8.868200 3.346591 7.716447 8.101754 37 H 6.768058 9.004175 4.069444 5.634619 7.966355 38 H 7.929045 10.162340 5.831149 3.484763 8.942269 39 H 6.436489 8.414154 4.879591 3.492827 7.220581 40 H 4.951365 6.986519 2.505208 5.651399 5.987952 41 H 4.163670 4.335363 4.943170 10.708612 4.467650 42 H 7.129608 6.141980 8.281582 14.906526 7.096967 43 H 6.733385 6.106707 7.428043 14.660833 7.000908 44 H 3.250875 3.984220 4.059829 10.900884 4.122437 45 H 2.487629 4.185881 2.716115 9.138393 3.728511 46 H 5.559449 6.814946 2.986088 9.627728 6.538445 47 H 6.593722 7.846251 3.479791 10.549699 7.670605 48 H 6.047660 6.847880 4.177013 11.314587 6.911349 11 12 13 14 15 11 C 0.000000 12 C 2.523327 0.000000 13 C 3.324530 1.551615 0.000000 14 C 4.762057 2.547649 1.562556 0.000000 15 C 5.821595 3.911811 2.549823 1.531565 0.000000 16 C 5.411892 2.954046 2.511752 1.501183 2.480218 17 C 7.170923 4.752073 4.799993 3.910680 4.681127 18 C 6.593299 4.336839 4.250155 3.666143 4.352748 19 C 10.203075 8.888307 8.893409 8.907439 9.258795 20 C 7.271388 5.300921 5.255686 4.925305 5.480976 21 C 8.272303 6.345517 6.501967 6.139194 6.773026 22 C 9.127325 7.416878 7.563704 7.334282 7.885146 23 C 9.096632 7.600868 7.594368 7.530707 7.930584 24 C 8.192079 6.751800 6.558919 6.582094 6.864712 25 C 7.234359 5.558730 5.306062 5.221478 5.556564 26 C 3.230104 2.504431 1.521251 2.531932 2.999827 27 C 3.569327 3.558454 2.528497 3.625199 3.677411 28 C 4.230439 4.694261 3.802972 4.775321 4.685313 29 C 4.586119 5.051983 4.343665 5.124993 5.128744 30 C 4.320973 4.372202 3.842946 4.418866 4.665637 31 C 3.655436 3.097736 2.557466 3.116077 3.629495 32 H 3.125909 4.441746 5.175478 6.581398 7.545513 33 H 1.081478 2.862214 3.513063 4.834704 5.836045 34 H 4.224174 2.612155 1.920595 2.522085 3.114056 35 H 4.919243 2.756733 2.168323 1.093919 2.157361 36 H 8.097397 5.710953 5.859803 4.948276 5.682703 37 H 8.542604 6.506070 6.797072 6.307343 7.053553 38 H 9.975659 8.282269 8.528540 8.268686 8.867288 39 H 8.417952 7.205899 6.898491 7.057231 7.204968 40 H 6.667461 5.065934 4.582173 4.589940 4.777403 41 H 3.818359 3.793121 2.718166 3.868257 3.826116 42 H 5.414321 6.097556 5.427266 6.178217 6.098947 43 H 5.003266 5.053332 4.690695 5.090434 5.379765 44 H 2.758392 1.091992 2.186492 2.829854 4.238591 45 H 3.312792 1.091707 2.178407 2.733919 4.167942 46 H 5.954933 4.192907 2.758130 2.160465 1.092078 47 H 6.793729 4.714374 3.506131 2.173484 1.093146 48 H 5.798397 4.234342 2.812013 2.169766 1.092938 16 17 18 19 20 16 C 0.000000 17 C 2.431640 0.000000 18 C 2.227073 1.371069 0.000000 19 C 7.731684 6.613804 5.697828 0.000000 20 C 3.591281 2.536234 1.467999 4.229966 0.000000 21 C 4.719346 3.032382 2.501761 3.717424 1.401128 22 C 5.973012 4.409432 3.771985 2.451836 2.422363 23 C 6.318642 5.208961 4.268149 1.429700 2.800271 24 C 5.530949 4.941818 3.759077 2.453563 2.421993 25 C 4.147856 3.761040 2.481850 3.719780 1.400704 26 C 3.852784 6.226869 5.739572 10.265941 6.742941 27 C 4.873267 7.233862 6.554309 10.517508 7.367863 28 C 6.129248 8.526828 7.908897 11.857051 8.750579 29 C 6.570008 8.971535 8.541856 12.893673 9.534155 30 C 5.856015 8.186961 7.939894 12.698291 9.067044 31 C 4.508386 6.820058 6.580697 11.450702 7.731529 32 H 6.688364 7.830202 6.908385 8.609844 6.949396 33 H 5.700513 7.607575 7.159456 11.135676 7.986597 34 H 2.483575 4.219872 3.197878 7.076895 3.786511 35 H 2.118827 4.259091 4.327742 9.790456 5.694066 36 H 3.491327 1.080402 2.211975 6.608780 2.937724 37 H 4.827943 2.745146 2.728067 4.583859 2.160430 38 H 6.864522 5.076588 4.648532 2.669467 3.407044 39 H 6.172389 5.881449 4.629480 2.673097 3.406294 40 H 3.761185 4.026006 2.677774 4.596299 2.148635 41 H 4.897270 7.141830 6.286032 9.762385 6.913256 42 H 7.636791 10.040762 9.621024 13.913892 10.607295 43 H 6.494934 8.736885 8.632536 13.583344 9.834331 44 H 3.382054 5.117433 4.973123 9.809941 6.076296 45 H 2.537425 3.880253 3.478071 8.047557 4.408032 46 H 2.758885 4.802848 4.190736 8.565203 5.083837 47 H 2.698465 4.505449 4.412886 9.441817 5.596151 48 H 3.433136 5.713545 5.405659 10.231205 6.524539 21 22 23 24 25 21 C 0.000000 22 C 1.384470 0.000000 23 C 2.410870 1.401175 0.000000 24 C 2.785717 2.423096 1.400175 0.000000 25 C 2.412433 2.786961 2.411584 1.385468 0.000000 26 C 8.012596 9.050683 9.006083 7.897835 6.689953 27 C 8.695170 9.599906 9.356630 8.136530 7.055040 28 C 10.078987 10.984768 10.719896 9.480578 8.422992 29 C 10.824626 11.830402 11.693746 10.510661 9.371558 30 C 10.292264 11.397806 11.423723 10.334813 9.106996 31 C 8.933745 10.062867 10.147830 9.108684 7.848892 32 H 7.726460 8.140577 7.832887 7.056116 6.582909 33 H 9.019279 9.958325 9.980518 9.054713 8.016986 34 H 5.113282 5.994107 5.829397 4.705990 3.525607 35 H 6.797111 8.064186 8.390561 7.529062 6.155345 36 H 2.933254 4.254278 5.276061 5.284451 4.287071 37 H 1.085476 2.134142 3.389799 3.870897 3.400423 38 H 2.148717 1.084825 2.155044 3.404409 3.871734 39 H 3.870544 3.404780 2.154420 1.084847 2.148786 40 H 3.393087 3.871267 3.396395 2.145417 1.084339 41 H 8.258591 9.048249 8.672621 7.400052 6.420505 42 H 11.903627 12.898403 12.733856 11.531362 10.414203 43 H 11.011537 12.169546 12.280148 11.238681 9.978267 44 H 7.040157 8.188931 8.494900 7.714851 6.486352 45 H 5.352152 6.446491 6.739494 6.015460 4.828337 46 H 6.441019 7.424256 7.300069 6.139350 4.911502 47 H 6.797032 7.949433 8.099216 7.128002 5.817919 48 H 7.831820 8.930296 8.925917 7.808411 6.528965 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407478 1.386405 0.000000 29 C 2.822839 2.428171 1.386446 0.000000 30 C 2.442097 2.787220 2.384883 1.390763 0.000000 31 C 1.395179 2.381243 2.725464 2.394183 1.384439 32 H 5.611127 5.560017 6.390616 7.185692 7.225745 33 H 3.025322 3.438725 3.827182 3.878843 3.505764 34 H 3.193722 3.607698 4.993582 5.873757 5.631538 35 H 2.748958 4.031437 4.988149 5.038018 4.081603 36 H 7.280600 8.309315 9.596946 10.010432 9.180779 37 H 8.314820 9.137377 10.505910 11.136288 10.479707 38 H 10.029689 10.623240 12.008879 12.824293 12.346027 39 H 8.121832 8.175855 9.468041 10.592447 10.558458 40 H 5.868576 6.119286 7.467382 8.466309 8.293172 41 H 2.144731 1.082707 2.149714 3.405271 3.869825 42 H 3.906593 3.402543 2.144768 1.084042 2.166084 43 H 3.408495 3.871009 3.383731 2.166643 1.084404 44 H 2.715398 3.948798 4.877184 4.928717 4.004582 45 H 3.453067 4.474033 5.692973 6.109570 5.408017 46 H 3.322455 3.670354 4.771507 5.480460 5.254361 47 H 4.008746 4.737798 5.665748 5.992455 5.434268 48 H 2.662344 3.191935 3.949699 4.272420 3.887411 31 32 33 34 35 31 C 0.000000 32 H 6.490681 0.000000 33 H 3.052269 4.158308 0.000000 34 H 4.430683 4.822399 4.808103 0.000000 35 H 2.807446 7.106801 4.793377 3.518961 0.000000 36 H 7.816765 8.631769 8.543725 5.258316 5.204876 37 H 9.100107 8.215242 9.227561 5.649183 6.812195 38 H 10.996790 8.904318 10.812704 7.019743 8.936666 39 H 9.408022 7.081914 9.301530 4.984673 8.066305 40 H 7.091884 6.215814 7.405991 2.731487 5.606522 41 H 3.368339 5.172594 3.972942 3.164608 4.516591 42 H 3.389502 7.965413 4.643288 6.927110 6.047110 43 H 2.133469 8.032153 4.069597 6.551256 4.550104 44 H 2.775260 5.156308 2.734544 3.611954 2.594879 45 H 4.088016 4.572729 3.812808 2.518301 3.038950 46 H 4.259093 7.272913 6.122328 2.676202 3.059576 47 H 4.440002 8.507137 6.783066 3.933791 2.523574 48 H 3.087039 7.800414 5.644903 3.769599 2.476895 36 37 38 39 40 36 H 0.000000 37 H 2.313661 0.000000 38 H 4.718764 2.461849 0.000000 39 H 6.299274 4.955668 4.297980 0.000000 40 H 4.754529 4.294939 4.956054 2.478375 0.000000 41 H 8.218170 8.812400 10.093388 7.336071 5.439608 42 H 11.075692 12.220230 13.896802 11.572502 9.489817 43 H 9.680560 11.114198 13.085588 11.515962 9.207583 44 H 6.009644 7.058469 8.999884 8.226201 6.039656 45 H 4.786841 5.462574 7.270628 6.585950 4.512311 46 H 5.816033 6.879487 8.452213 6.364433 4.026047 47 H 5.399349 6.987195 8.883202 7.543695 5.151927 48 H 6.713446 8.115185 9.923263 8.071159 5.683820 41 42 43 44 45 41 H 0.000000 42 H 4.288390 0.000000 43 H 4.953653 2.529254 0.000000 44 H 4.433293 5.925677 4.484060 0.000000 45 H 4.548251 7.165904 6.054938 1.776244 0.000000 46 H 3.506087 6.443329 6.090666 4.754987 4.373858 47 H 4.904149 6.914389 6.016645 4.936850 4.823260 48 H 3.546168 5.176218 4.590541 4.427917 4.729088 46 47 48 46 H 0.000000 47 H 1.778295 0.000000 48 H 1.773239 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340559 0.0735347 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5062774095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4688620285 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000337 0.000043 -0.000009 Rot= 1.000000 -0.000000 -0.000004 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004794 0.000001310 -0.000002995 2 9 -0.000002792 0.000000992 0.000002319 3 9 -0.000001555 0.000001600 0.000002197 4 8 0.000002313 -0.000002267 0.000007810 5 7 0.000003542 -0.000009428 0.000007624 6 7 -0.000003122 -0.000004369 -0.000003074 7 7 0.000007725 -0.000001243 -0.000005635 8 7 0.000001686 -0.000001973 0.000004363 9 7 -0.000006150 0.000004950 -0.000001878 10 6 -0.000009057 0.000006184 0.000003298 11 6 0.000000239 0.000008726 0.000002192 12 6 -0.000000502 -0.000004361 0.000000994 13 6 0.000002206 -0.000001384 -0.000000391 14 6 0.000000962 0.000004610 0.000002736 15 6 0.000004003 0.000002741 0.000001868 16 6 0.000001920 -0.000005757 0.000004588 17 6 -0.000003673 0.000001261 -0.000002676 18 6 0.000012027 -0.000003000 -0.000007024 19 6 0.000012553 -0.000008314 0.000004183 20 6 0.000000147 0.000001339 -0.000004337 21 6 -0.000004250 -0.000001162 -0.000001799 22 6 -0.000001298 0.000000949 0.000001298 23 6 -0.000003505 0.000001277 -0.000001355 24 6 0.000000451 0.000000144 -0.000001128 25 6 -0.000003052 0.000002511 -0.000002471 26 6 0.000000965 -0.000002142 0.000002794 27 6 0.000004256 0.000000646 -0.000001879 28 6 0.000001024 -0.000000908 0.000000293 29 6 0.000002132 -0.000000568 0.000000775 30 6 0.000001157 0.000002619 -0.000003812 31 6 -0.000001764 0.000000352 -0.000000126 32 1 -0.000003364 0.000000623 -0.000000828 33 1 -0.000001057 0.000001624 -0.000002260 34 1 0.000001105 0.000003332 -0.000003564 35 1 -0.000001668 0.000000028 -0.000002505 36 1 -0.000003774 -0.000000958 0.000003072 37 1 -0.000000474 -0.000000046 0.000000434 38 1 -0.000000268 -0.000000097 0.000001358 39 1 0.000001346 -0.000000013 0.000001080 40 1 -0.000000149 -0.000000155 0.000002541 41 1 -0.000001407 0.000001364 -0.000001075 42 1 0.000000634 0.000000404 0.000000687 43 1 -0.000000501 -0.000000034 -0.000000144 44 1 -0.000001917 0.000001220 -0.000002173 45 1 -0.000001414 -0.000002408 -0.000002946 46 1 0.000000742 0.000000656 -0.000000721 47 1 -0.000001310 -0.000001849 0.000000494 48 1 -0.000000317 0.000000975 -0.000002202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012553 RMS 0.000003362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009831 RMS 0.000002113 Search for a local minimum. Step number 121 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= -2.76D-09 DEPred=-6.12D-09 R= 4.51D-01 Trust test= 4.51D-01 RLast= 1.42D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00156 0.00229 0.00284 0.00304 Eigenvalues --- 0.00557 0.00710 0.00956 0.01273 0.01483 Eigenvalues --- 0.01548 0.01598 0.01855 0.01889 0.01962 Eigenvalues --- 0.02050 0.02092 0.02103 0.02142 0.02179 Eigenvalues --- 0.02198 0.02205 0.02224 0.02233 0.02238 Eigenvalues --- 0.02262 0.02289 0.02335 0.02382 0.02442 Eigenvalues --- 0.02613 0.03188 0.03273 0.03620 0.04090 Eigenvalues --- 0.04441 0.04793 0.04962 0.05153 0.05312 Eigenvalues --- 0.05520 0.05573 0.05761 0.06590 0.06695 Eigenvalues --- 0.07051 0.07961 0.08156 0.09297 0.10131 Eigenvalues --- 0.11487 0.13692 0.13796 0.14299 0.14622 Eigenvalues --- 0.15094 0.15420 0.15443 0.15705 0.15803 Eigenvalues --- 0.15883 0.15929 0.15988 0.16860 0.16998 Eigenvalues --- 0.17796 0.18650 0.19310 0.19827 0.19950 Eigenvalues --- 0.20983 0.21761 0.21998 0.22281 0.22469 Eigenvalues --- 0.22528 0.23031 0.23345 0.23737 0.23840 Eigenvalues --- 0.24725 0.24916 0.25327 0.25521 0.26386 Eigenvalues --- 0.27526 0.28329 0.29339 0.29751 0.30672 Eigenvalues --- 0.31003 0.31935 0.32990 0.33392 0.33696 Eigenvalues --- 0.34375 0.34471 0.34541 0.34711 0.34902 Eigenvalues --- 0.35090 0.35368 0.35551 0.35600 0.35643 Eigenvalues --- 0.35810 0.36263 0.36332 0.36594 0.36736 Eigenvalues --- 0.37557 0.38204 0.39737 0.40877 0.41768 Eigenvalues --- 0.42099 0.43195 0.45042 0.45274 0.45677 Eigenvalues --- 0.46381 0.46795 0.46910 0.47214 0.47783 Eigenvalues --- 0.48214 0.48388 0.49134 0.49923 0.50350 Eigenvalues --- 0.51055 0.52229 0.53269 0.54870 0.56225 Eigenvalues --- 0.59579 0.64394 1.23744 Eigenvalue 1 is 1.70D-08 Eigenvector: D73 D75 D74 D16 D15 1 0.33019 0.30216 0.27892 0.27467 0.27079 D76 D14 D13 D63 D12 1 0.25090 0.24809 0.17325 -0.17015 0.16359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.78415283D-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=T Rises=F RFO-DIIS coefs: 0.08810 0.06094 0.85096 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013667 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 3.28327 0.00000 0.00001 -0.00000 0.00001 3.28328 R2 3.24200 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56031 0.00000 0.00001 0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00001 -0.00000 -0.00001 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.84000 -0.00000 -0.00001 -0.00000 -0.00001 1.83999 R7 2.54707 -0.00001 -0.00002 -0.00000 -0.00002 2.54706 R8 2.54722 0.00001 0.00002 0.00000 0.00002 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 0.00000 -0.00000 0.00000 -0.00000 2.46129 R14 2.60129 -0.00001 -0.00001 -0.00000 -0.00001 2.60127 R15 2.19526 -0.00001 -0.00001 -0.00000 -0.00001 2.19526 R16 2.04342 -0.00000 -0.00001 -0.00000 -0.00001 2.04341 R17 2.04370 0.00000 0.00001 0.00000 0.00001 2.04370 R18 2.93213 -0.00001 -0.00002 -0.00000 -0.00002 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00001 2.06302 R21 2.95280 -0.00000 -0.00001 -0.00000 -0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00000 -0.00000 2.89423 R24 2.83682 0.00000 0.00000 0.00000 0.00001 2.83683 R25 2.06721 0.00000 0.00001 0.00000 0.00001 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00001 0.00000 0.00001 2.06575 R28 2.06535 0.00000 0.00000 0.00000 0.00001 2.06536 R29 2.59094 0.00001 0.00002 0.00000 0.00002 2.59096 R30 2.04166 0.00000 0.00001 0.00000 0.00001 2.04168 R31 2.77412 -0.00000 -0.00001 -0.00000 -0.00001 2.77411 R32 2.70174 0.00001 0.00002 0.00000 0.00002 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 -0.00000 -0.00001 2.64694 R35 2.61627 0.00000 0.00001 0.00000 0.00001 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00001 0.00000 0.00001 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00001 -0.00000 -0.00001 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63651 0.00000 0.00001 0.00000 0.00001 2.63652 R45 2.61993 -0.00000 -0.00000 -0.00000 -0.00001 2.61992 R46 2.04602 -0.00000 -0.00001 -0.00000 -0.00001 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61621 0.00000 0.00001 0.00000 0.00001 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56257 -0.00000 -0.00001 -0.00000 -0.00001 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00000 -0.00000 1.86338 A3 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 0.00000 2.10022 A5 2.26391 0.00000 -0.00000 0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78417 -0.00001 -0.00001 -0.00000 -0.00001 1.78416 A8 1.96240 -0.00000 -0.00000 0.00000 -0.00000 1.96240 A9 2.01403 0.00001 0.00001 0.00000 0.00001 2.01405 A10 2.12030 -0.00000 -0.00000 -0.00000 -0.00001 2.12029 A11 2.14883 -0.00000 -0.00001 -0.00000 -0.00001 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A13 2.14416 0.00000 0.00001 -0.00000 0.00001 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95210 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91236 0.00000 -0.00000 -0.00000 -0.00001 1.91235 A17 1.85488 0.00000 0.00002 0.00000 0.00002 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-0.00159 D115 -0.00106 -0.00000 -0.00001 -0.00000 -0.00001 -0.00107 D116 3.13834 -0.00000 -0.00001 -0.00000 -0.00001 3.13833 D117 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D118 3.14119 0.00000 0.00001 0.00000 0.00001 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00183 0.00000 0.00001 0.00000 0.00001 0.00184 D121 3.13379 -0.00000 0.00001 -0.00000 0.00001 3.13380 D122 0.00102 0.00000 0.00001 0.00000 0.00002 0.00103 D123 -0.00785 -0.00000 -0.00000 -0.00000 -0.00001 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000750 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-3.395042D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989575 7.932687 6.655201 2 9 0 -2.048462 10.786303 2.831770 3 9 0 2.369605 9.510078 -0.033292 4 8 0 1.063267 8.401878 4.432481 5 7 0 1.116138 11.122850 5.115050 6 7 0 2.082035 10.826831 6.007295 7 7 0 2.796565 12.409296 4.554809 8 7 0 -0.504005 7.371619 6.474169 9 7 0 3.790322 4.335350 11.992547 10 6 0 3.063877 11.625469 5.630502 11 6 0 1.562572 12.059164 4.254257 12 6 0 -0.124559 10.393510 5.118202 13 6 0 -0.076253 9.167881 4.167954 14 6 0 -1.366538 8.305730 4.350764 15 6 0 -1.345525 7.084242 3.427069 16 6 0 -1.491302 7.859257 5.778579 17 6 0 -2.204439 7.262055 8.025270 18 6 0 -0.879862 7.033834 7.754591 19 6 0 3.001846 4.797957 11.275745 20 6 0 0.115781 6.469309 8.673837 21 6 0 -0.119531 6.405018 10.053569 22 6 0 0.820909 5.856461 10.908803 23 6 0 2.028324 5.364718 10.395345 24 6 0 2.278074 5.434351 9.019385 25 6 0 1.328965 5.981753 8.171405 26 6 0 0.036609 9.654007 2.730893 27 6 0 1.163772 9.344275 1.971474 28 6 0 1.277969 9.821961 0.674985 29 6 0 0.301320 10.612541 0.089007 30 6 0 -0.827804 10.929810 0.836431 31 6 0 -0.939404 10.449634 2.130131 32 1 0 4.007905 11.647238 6.157386 33 1 0 0.960209 12.445484 3.443382 34 1 0 0.944309 8.018631 5.319626 35 1 0 -2.230674 8.930526 4.106702 36 1 0 -2.751795 7.052605 8.932911 37 1 0 -1.038820 6.806255 10.468508 38 1 0 0.634364 5.812832 11.976579 39 1 0 3.214973 5.056734 8.623759 40 1 0 1.516923 6.032114 7.104673 41 1 0 1.949485 8.739813 2.406824 42 1 0 0.429806 10.968727 -0.926753 43 1 0 -1.624432 11.544353 0.431888 44 1 0 -0.941890 11.060911 4.837138 45 1 0 -0.279926 10.058422 6.145527 46 1 0 -0.449767 6.490508 3.621320 47 1 0 -2.227562 6.459922 3.592030 48 1 0 -1.333162 7.398104 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862863 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646090 4.234456 4.783069 0.000000 5 N 5.422738 3.916801 5.538740 2.805777 0.000000 6 N 5.875124 5.210241 6.189121 3.065669 1.347844 7 N 7.611247 5.392333 5.444119 4.367915 2.189211 8 N 2.554530 5.226135 7.428168 2.772412 4.306252 9 N 9.348534 12.634319 13.168790 9.007113 10.026035 10 C 7.164560 5.888388 6.085676 3.978597 2.076536 11 C 6.596543 4.084509 5.052942 3.695511 1.347943 12 C 4.077539 3.013878 5.791304 2.418210 1.439193 13 C 4.024866 2.879981 4.873376 1.398299 2.478042 14 C 2.843209 2.987576 5.884655 2.433079 3.831969 15 C 3.720698 3.814939 5.626808 2.923918 5.021894 16 C 1.737435 4.190669 7.170052 2.938068 4.229664 17 C 1.715597 6.278303 9.534983 4.988510 5.865266 18 C 2.543125 6.299271 8.794427 4.084570 5.260347 19 C 8.189816 11.518100 12.267768 7.973494 9.028529 20 C 3.982411 7.579586 9.494213 4.756222 5.943157 21 C 4.703172 8.664341 10.843521 6.081373 6.940734 22 C 6.076482 9.888129 11.639451 6.962804 7.835151 23 C 6.764795 10.159796 11.227509 6.761023 7.865729 24 C 6.291198 9.254669 9.928288 5.596577 6.996639 25 C 4.975420 7.937406 8.991611 4.461744 5.984771 26 C 5.246038 2.374825 3.619987 2.348883 3.001181 27 C 6.417177 3.624639 2.345338 2.637189 3.612156 28 C 7.585794 4.080052 1.338132 4.022625 4.629545 29 C 7.818344 3.615857 2.346952 4.932885 5.117172 30 C 6.893046 2.343497 3.604925 4.785203 4.703485 31 C 5.569065 1.354863 4.063583 3.674889 3.686220 32 H 7.937910 6.962795 6.750998 4.709410 3.118294 33 H 6.803080 3.489850 4.763430 4.164094 2.137322 34 H 4.155308 4.775575 5.736690 0.973682 3.115694 35 H 2.840151 2.258885 6.215947 3.351962 4.126040 36 H 2.453375 7.187427 10.614175 6.052199 6.789983 37 H 4.428951 8.670636 11.367314 6.587747 7.206688 38 H 6.778184 10.749907 12.685333 7.987523 8.689590 39 H 7.116372 9.699426 9.771973 5.778118 7.315321 40 H 4.911489 7.319288 7.985852 3.600305 5.480403 41 H 6.564638 4.511351 2.593063 2.236709 3.702408 42 H 8.854136 4.505729 2.586262 5.975899 6.082615 43 H 7.323754 2.552230 4.506329 5.753574 5.442463 44 H 4.157420 2.306819 6.090335 3.354826 2.077632 45 H 3.481481 3.826032 6.745257 2.735476 2.035653 46 H 4.211287 4.651137 5.515692 2.569162 5.112914 47 H 3.483205 4.396321 6.601542 3.912430 5.936567 48 H 4.615712 3.492195 4.898575 3.310913 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340976 6.321068 0.000000 9 N 8.993376 11.022527 7.623167 0.000000 10 C 1.320533 1.357555 5.615763 9.703050 0.000000 11 C 2.204909 1.317445 5.583173 11.158015 2.082320 12 C 2.418122 3.593573 3.333834 9.964146 3.456342 13 C 3.285346 4.348506 2.954345 9.976372 4.247258 14 C 4.581780 5.849129 2.474949 10.037627 5.682163 15 C 5.693216 6.839949 3.174202 10.358607 6.702289 16 C 4.650543 6.370735 1.302456 8.884080 5.912354 17 C 5.929057 7.971714 2.304212 7.761575 7.247720 18 C 5.119835 7.256053 1.376535 6.859497 6.414666 19 C 8.059153 10.156063 6.478416 1.161681 8.859320 20 C 5.473993 7.709503 2.456997 5.391648 6.673765 21 C 6.385269 8.648198 3.727498 4.830125 7.546570 22 C 7.093645 9.338956 4.870018 3.507947 8.134668 23 C 7.006608 9.183036 5.080942 2.591387 7.935560 24 C 6.179803 8.297659 4.239233 3.512034 7.101547 25 C 5.359596 7.519769 2.858692 4.834257 6.427880 26 C 4.036594 4.305304 4.417428 11.320631 4.632358 27 C 4.396479 4.328278 5.191061 11.506954 4.711977 28 C 5.485419 4.904434 6.542946 12.825835 5.567698 29 C 6.184092 5.421988 7.205721 13.902177 6.274225 30 C 5.934274 5.399192 6.674553 13.757649 6.213875 31 C 4.929886 4.865881 5.341761 12.530843 5.446232 32 H 2.098706 2.148565 6.224034 9.357358 1.081327 33 H 3.232982 2.146807 6.088817 12.119077 3.143459 34 H 3.106975 4.826358 1.961940 8.135983 4.195055 35 H 5.080127 6.129908 3.319108 10.934102 6.133266 36 H 6.794846 8.868270 3.346602 7.716485 8.101792 37 H 6.768102 9.004226 4.069449 5.634596 7.966383 38 H 7.928953 10.162240 5.831142 3.484721 8.942146 39 H 6.436106 8.413774 4.879573 3.492872 7.220160 40 H 4.951051 6.986254 2.505186 5.651431 5.987643 41 H 4.163725 4.335492 4.943163 10.708597 4.467771 42 H 7.129588 6.142012 8.281596 14.906478 7.096988 43 H 6.733343 6.106703 7.428070 14.660768 7.000886 44 H 3.250875 3.984206 4.059863 10.900774 4.122417 45 H 2.487654 4.185903 2.716087 9.138277 3.728526 46 H 5.559371 6.814846 2.986309 9.628109 6.538374 47 H 6.593636 7.846263 3.479736 10.549759 7.670565 48 H 6.047751 6.848025 4.177138 11.314904 6.911497 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547606 1.562549 0.000000 15 C 5.821607 3.911769 2.549807 1.531563 0.000000 16 C 5.411924 2.954068 2.511767 1.501186 2.480221 17 C 7.170994 4.752152 4.800024 3.910668 4.681111 18 C 6.593312 4.336871 4.250166 3.666144 4.352796 19 C 10.202839 8.888192 8.893347 8.907447 9.258966 20 C 7.271338 5.300910 5.255677 4.925309 5.481070 21 C 8.272294 6.345545 6.501980 6.139195 6.773101 22 C 9.127243 7.416858 7.563692 7.334283 7.885253 23 C 9.096455 7.600782 7.594320 7.530711 7.930731 24 C 8.191858 6.751676 6.558848 6.582100 6.864882 25 C 7.234192 5.558631 5.306003 5.221485 5.556717 26 C 3.230167 2.504413 1.521249 2.531927 2.999774 27 C 3.569421 3.558453 2.528498 3.625199 3.677373 28 C 4.230516 4.694245 3.802969 4.775325 4.685274 29 C 4.586151 5.051945 4.343664 5.125007 5.128708 30 C 4.320981 4.372155 3.842951 4.418888 4.665601 31 C 3.655459 3.097691 2.557469 3.116084 3.629442 32 H 3.125897 4.441733 5.175460 6.581352 7.545513 33 H 1.081482 2.862226 3.513109 4.834734 5.836059 34 H 4.224116 2.612106 1.920591 2.522129 3.114193 35 H 4.919234 2.756660 2.168322 1.093923 2.157349 36 H 8.097481 5.711044 5.859841 4.948266 5.682684 37 H 8.542670 6.506155 6.797117 6.307347 7.053596 38 H 9.975594 8.282264 8.528537 8.268688 8.867387 39 H 8.417660 7.205733 6.898398 7.057245 7.205173 40 H 6.667254 5.065797 4.582091 4.589955 4.777588 41 H 3.818481 3.793144 2.718168 3.868247 3.826082 42 H 5.414341 6.097514 5.427263 6.178235 6.098917 43 H 5.003252 5.053276 4.690700 5.090460 5.379729 44 H 2.758367 1.091995 2.186480 2.829825 4.238527 45 H 3.312803 1.091704 2.178380 2.733831 4.167884 46 H 5.954834 4.192832 2.758016 2.160460 1.092079 47 H 6.793759 4.714333 3.506118 2.173487 1.093150 48 H 5.798509 4.234339 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731674 6.613833 5.697836 0.000000 20 C 3.591266 2.536239 1.467994 4.229979 0.000000 21 C 4.719333 3.032384 2.501761 3.717439 1.401130 22 C 5.972999 4.409443 3.771986 2.451850 2.422367 23 C 6.318626 5.208976 4.268147 1.429709 2.800274 24 C 5.530931 4.941831 3.759070 2.453570 2.421994 25 C 4.147837 3.761047 2.481839 3.719789 1.400701 26 C 3.852794 6.226889 5.739579 10.265882 6.742932 27 C 4.873268 7.233873 6.554313 10.517461 7.367861 28 C 6.129253 8.526838 7.908901 11.857002 8.750576 29 C 6.570030 8.971557 8.541868 12.893616 9.534154 30 C 5.856052 8.186999 7.939917 12.698233 9.067047 31 C 4.508416 6.820090 6.580714 11.450641 7.731525 32 H 6.688316 7.830200 6.908315 8.609437 6.949251 33 H 5.700572 7.607668 7.159492 11.135477 7.986574 34 H 2.483594 4.219897 3.197887 7.076832 3.786500 35 H 2.118834 4.259067 4.327728 9.790433 5.694046 36 H 3.491324 1.080408 2.211996 6.608835 2.937745 37 H 4.827939 2.745148 2.728078 4.583871 2.160436 38 H 6.864511 5.076603 4.648538 2.669478 3.407051 39 H 6.172376 5.881468 4.629477 2.673092 3.406299 40 H 3.761169 4.026014 2.677763 4.596302 2.148630 41 H 4.897257 7.141833 6.286031 9.762349 6.913255 42 H 7.636814 10.040786 9.621037 13.913834 10.607294 43 H 6.494979 8.736929 8.632563 13.583282 9.834334 44 H 3.382122 5.117569 4.973201 9.809858 6.076325 45 H 2.537402 3.880316 3.478095 8.047463 4.408023 46 H 2.758991 4.803012 4.190956 8.565546 5.084114 47 H 2.698372 4.505282 4.412776 9.441839 5.596080 48 H 3.433133 5.713495 5.405725 10.231478 6.524684 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012608 9.050673 9.006040 7.897771 6.689903 27 C 8.695191 9.599909 9.356598 8.136475 7.054997 28 C 10.079005 10.984768 10.719863 9.480525 8.422952 29 C 10.824641 11.830395 11.693708 10.510607 9.371521 30 C 10.292280 11.397798 11.423684 10.334762 9.106963 31 C 8.933755 10.062854 10.147786 9.108626 7.848851 32 H 7.726373 8.140393 7.832566 7.055730 6.582606 33 H 9.019292 9.958269 9.980376 9.054533 8.016857 34 H 5.113288 5.994089 5.829346 4.705917 3.525546 35 H 6.797083 8.064156 8.390536 7.529044 6.155331 36 H 2.933267 4.254306 5.276099 5.284487 4.287099 37 H 1.085477 2.134141 3.389802 3.870900 3.400425 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258620 9.048262 8.672598 7.400001 6.420462 42 H 11.903642 12.898396 12.733817 11.531309 10.414167 43 H 11.011550 12.169534 12.280106 11.238629 9.978236 44 H 7.040225 8.188948 8.494849 7.714761 6.486290 45 H 5.352185 6.446480 6.739424 6.015352 4.828244 46 H 6.441287 7.424556 7.300394 6.139682 4.911822 47 H 6.796933 7.949372 8.099207 7.128025 5.817922 48 H 7.831931 8.930461 8.926154 7.808691 6.529212 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611150 5.560089 6.390689 7.185721 7.225742 33 H 3.025396 3.438815 3.827253 3.878871 3.505775 34 H 3.193730 3.607716 4.993598 5.873770 5.631553 35 H 2.748972 4.031458 4.988178 5.038059 4.081648 36 H 7.280626 8.309334 9.596962 10.010459 9.180820 37 H 8.314862 9.137426 10.505956 11.136329 10.479750 38 H 10.029687 10.623252 12.008887 12.824292 12.346023 39 H 8.121748 8.175777 9.467967 10.592373 10.558388 40 H 5.868507 6.119220 7.467324 8.466260 8.293131 41 H 2.144729 1.082704 2.149708 3.405265 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877120 4.928626 4.004481 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322220 3.670080 4.771221 5.480194 5.254134 47 H 4.008766 4.737809 5.665793 5.992550 5.434385 48 H 2.662391 3.192075 3.949807 4.272455 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490678 0.000000 33 H 3.052306 4.158300 0.000000 34 H 4.430692 4.822265 4.808073 0.000000 35 H 2.807472 7.106736 4.793397 3.518985 0.000000 36 H 7.816802 8.631786 8.543831 5.258348 5.204849 37 H 9.100145 8.215249 9.227644 5.649216 6.812168 38 H 10.996782 8.904160 10.812663 7.019732 8.936633 39 H 9.407945 7.081418 9.301284 4.984581 8.066297 40 H 7.091832 6.215461 7.405827 2.731396 5.606523 41 H 3.368342 5.172709 3.973048 3.164632 4.516601 42 H 3.389503 7.965437 4.643299 6.927123 6.047155 43 H 2.133472 8.032131 4.069583 6.551269 4.550151 44 H 2.775168 5.156288 2.734516 3.611926 2.594811 45 H 4.087954 4.572741 3.812818 2.518255 3.038812 46 H 4.258882 7.272849 6.122208 2.676351 3.059561 47 H 4.440079 8.507076 6.783135 3.933819 2.523644 48 H 3.086978 7.800576 5.644986 3.769873 2.476797 36 37 38 39 40 36 H 0.000000 37 H 2.313662 0.000000 38 H 4.718794 2.461851 0.000000 39 H 6.299318 4.955672 4.297980 0.000000 40 H 4.754557 4.294940 4.956053 2.478380 0.000000 41 H 8.218182 8.812455 10.093412 7.335995 5.439533 42 H 11.075720 12.220271 13.896801 11.572429 9.489772 43 H 9.680607 11.114237 13.085579 11.515893 9.207548 44 H 6.009794 7.058599 8.999917 8.226066 6.039559 45 H 4.786918 5.462662 7.270634 6.585806 4.512181 46 H 5.816209 6.879728 8.452510 6.364780 4.026380 47 H 5.399177 6.987061 8.883131 7.543768 5.151975 48 H 6.713377 8.115237 9.923408 8.071501 5.684119 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483951 0.000000 45 H 4.548285 7.165858 6.054863 1.776249 0.000000 46 H 3.505822 6.443064 6.090457 4.754891 4.373840 47 H 4.904114 6.914501 6.016784 4.936835 4.823156 48 H 3.546359 5.176252 4.590455 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735360 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5081060544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4706906883 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000146 -0.000079 0.000083 Rot= 1.000000 0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000186 -0.000000703 -0.000000761 2 9 0.000000129 -0.000000331 -0.000000373 3 9 0.000000799 0.000000814 0.000000391 4 8 0.000000145 0.000000284 0.000000088 5 7 -0.000000494 0.000000106 0.000000719 6 7 -0.000000517 0.000000481 0.000000526 7 7 -0.000000723 0.000000458 0.000000902 8 7 -0.000000141 -0.000000206 -0.000000518 9 7 -0.000000315 0.000000395 0.000000015 10 6 -0.000000744 0.000000538 0.000000623 11 6 -0.000000662 0.000000508 0.000000127 12 6 -0.000000180 -0.000000090 -0.000000066 13 6 -0.000000035 -0.000000177 -0.000000160 14 6 0.000000123 -0.000000517 -0.000000097 15 6 0.000000809 -0.000000257 -0.000000225 16 6 0.000000049 -0.000000489 -0.000000379 17 6 -0.000000259 -0.000000754 -0.000000734 18 6 0.000000183 -0.000000412 -0.000000214 19 6 -0.000000081 -0.000000110 0.000000754 20 6 0.000000037 -0.000000249 -0.000000350 21 6 -0.000000439 -0.000000449 -0.000000201 22 6 -0.000000226 -0.000000315 -0.000000036 23 6 -0.000000040 0.000000145 -0.000000283 24 6 -0.000000070 0.000000265 0.000000118 25 6 0.000000265 0.000000019 -0.000000099 26 6 0.000000234 0.000000285 0.000000094 27 6 0.000000443 0.000000382 0.000000306 28 6 0.000000649 0.000000539 0.000000314 29 6 0.000000368 0.000000417 0.000000125 30 6 0.000000207 0.000000034 0.000000089 31 6 0.000000052 -0.000000020 -0.000000066 32 1 -0.000000797 0.000000753 0.000000875 33 1 -0.000000563 0.000000339 0.000000389 34 1 0.000000167 0.000000235 0.000000042 35 1 0.000000250 -0.000000542 -0.000000411 36 1 -0.000000453 -0.000001034 -0.000000360 37 1 -0.000000688 -0.000000611 -0.000000307 38 1 -0.000000617 -0.000000391 -0.000000001 39 1 0.000000165 0.000000424 0.000000264 40 1 0.000000192 0.000000138 0.000000121 41 1 0.000000504 0.000000601 0.000000280 42 1 0.000000611 0.000000483 0.000000142 43 1 0.000000223 -0.000000088 -0.000000149 44 1 -0.000000565 -0.000000259 -0.000000096 45 1 -0.000000441 -0.000000132 -0.000000031 46 1 0.000000631 0.000000047 -0.000000387 47 1 0.000000842 -0.000000408 -0.000000614 48 1 0.000000788 -0.000000145 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001034 RMS 0.000000424 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 0.000000076 Search for a local minimum. Step number 122 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= -3.36D-09 DEPred=-3.40D-09 R= 9.90D-01 Trust test= 9.90D-01 RLast= 8.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00015 0.00151 0.00278 Eigenvalues --- 0.00297 0.00461 0.00738 0.00838 0.01102 Eigenvalues --- 0.01267 0.01521 0.01731 0.01758 0.01894 Eigenvalues --- 0.01952 0.01979 0.02003 0.02055 0.02101 Eigenvalues --- 0.02144 0.02162 0.02179 0.02201 0.02225 Eigenvalues --- 0.02240 0.02248 0.02280 0.02348 0.02352 Eigenvalues --- 0.02516 0.02643 0.03009 0.03263 0.03556 Eigenvalues --- 0.04098 0.04284 0.04623 0.04984 0.05126 Eigenvalues --- 0.05282 0.05399 0.05601 0.05652 0.06691 Eigenvalues --- 0.07218 0.07477 0.07947 0.08665 0.09151 Eigenvalues --- 0.11516 0.11652 0.12556 0.13108 0.13611 Eigenvalues --- 0.14646 0.14782 0.15346 0.15487 0.15607 Eigenvalues --- 0.15681 0.15798 0.15948 0.15979 0.16248 Eigenvalues --- 0.16915 0.17195 0.17428 0.18478 0.19073 Eigenvalues --- 0.20092 0.21222 0.21363 0.22055 0.22146 Eigenvalues --- 0.22293 0.22428 0.23004 0.23051 0.23628 Eigenvalues --- 0.24044 0.24782 0.24813 0.25186 0.25395 Eigenvalues --- 0.27006 0.27534 0.27907 0.28996 0.29375 Eigenvalues --- 0.29700 0.30286 0.32060 0.32673 0.33309 Eigenvalues --- 0.33703 0.34112 0.34328 0.34445 0.34789 Eigenvalues --- 0.35023 0.35227 0.35463 0.35503 0.35558 Eigenvalues --- 0.35631 0.35984 0.36056 0.36431 0.36767 Eigenvalues --- 0.36902 0.37717 0.38381 0.39501 0.40851 Eigenvalues --- 0.41313 0.41980 0.43181 0.43611 0.45129 Eigenvalues --- 0.45342 0.45882 0.46627 0.47002 0.47599 Eigenvalues --- 0.48018 0.48391 0.49183 0.50426 0.51768 Eigenvalues --- 0.52180 0.53033 0.54123 0.55188 0.57358 Eigenvalues --- 0.59834 0.62728 1.23460 Eigenvalue 1 is 1.26D-09 Eigenvector: D67 D68 D63 D64 D61 1 0.24419 0.24142 0.23570 0.23293 -0.21162 D55 D65 D66 D62 D56 1 -0.21061 0.20379 0.20101 -0.19611 -0.19510 Eigenvalue 2 is 6.36D-07 Eigenvector: D12 D13 D65 D67 D63 1 0.25207 0.25050 -0.25033 -0.24816 -0.20069 D9 D52 D74 A84 D5 1 -0.19066 0.17816 0.17659 -0.17356 -0.15543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.95290005D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.07503 -0.07503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00003 -0.00003 3.28324 R2 3.24201 0.00000 0.00000 -0.00001 -0.00000 3.24200 R3 2.56032 -0.00000 0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00001 -0.00001 2.64239 R6 1.83999 -0.00000 -0.00000 -0.00001 -0.00001 1.83999 R7 2.54706 0.00000 -0.00000 -0.00002 -0.00002 2.54704 R8 2.54724 0.00000 0.00000 0.00001 0.00001 2.54726 R9 2.71968 -0.00000 -0.00000 -0.00001 -0.00001 2.71967 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00001 0.00001 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 0.00001 0.00001 2.46129 R14 2.60127 0.00000 -0.00000 -0.00000 -0.00001 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00001 -0.00001 2.06301 R21 2.95279 0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 -0.00001 -0.00001 2.87474 R23 2.89423 -0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06722 -0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00001 0.00001 2.06576 R28 2.06536 0.00000 0.00000 0.00000 0.00001 2.06536 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 0.00000 0.00000 0.00000 0.00001 2.04168 R31 2.77411 0.00000 -0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.64694 -0.00000 -0.00000 0.00000 0.00000 2.64695 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 0.00001 0.00001 1.86338 A3 1.91554 0.00000 0.00000 0.00001 0.00001 1.91555 A4 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 -0.00000 -0.00000 -0.00001 -0.00001 2.26390 A6 1.78351 0.00000 -0.00000 -0.00000 -0.00001 1.78350 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21156 0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 -0.00000 -0.00000 -0.00001 1.95209 A16 1.91235 0.00000 -0.00000 0.00001 0.00001 1.91236 A17 1.85490 -0.00000 0.00000 0.00001 0.00001 1.85491 A18 1.92671 -0.00000 -0.00000 -0.00003 -0.00003 1.92668 A19 1.91589 0.00000 -0.00000 0.00002 0.00002 1.91591 A20 1.89999 0.00000 0.00000 -0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00001 0.00001 1.92010 A22 1.92681 0.00000 0.00000 -0.00002 -0.00002 1.92680 A23 1.86848 -0.00000 0.00000 0.00002 0.00002 1.86850 A24 1.91610 -0.00000 -0.00000 0.00001 0.00001 1.91611 A25 1.90543 -0.00000 -0.00000 -0.00002 -0.00002 1.90541 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 0.00001 0.00001 1.93711 A28 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A29 1.88710 -0.00000 0.00000 0.00001 0.00001 1.88712 A30 1.91513 0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 -0.00002 -0.00002 1.90899 A32 1.89275 -0.00000 0.00000 -0.00001 -0.00001 1.89274 A33 1.91514 0.00000 -0.00000 0.00002 0.00001 1.91516 A34 1.93201 -0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 -0.00000 -0.00000 -0.00001 -0.00001 1.92706 A36 1.90126 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0.00000 2.09213 A55 2.10267 -0.00000 0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 0.00001 0.00001 2.09860 A67 2.13779 0.00000 -0.00000 -0.00001 -0.00001 2.13778 A68 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 -0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10435 A72 2.07358 0.00000 -0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 -0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 -0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 -0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 -0.00001 0.00006 0.00006 3.13969 A85 3.14457 -0.00000 -0.00000 -0.00000 -0.00001 3.14456 D1 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13028 -0.00000 0.00000 0.00003 0.00003 3.13030 D3 0.00785 0.00000 -0.00000 -0.00001 -0.00002 0.00783 D4 -3.10852 0.00000 -0.00000 -0.00004 -0.00004 -3.10856 D5 1.17171 -0.00000 -0.00001 0.00002 0.00001 1.17172 D6 -0.94568 -0.00000 -0.00000 0.00001 0.00000 -0.94568 D7 -3.04304 -0.00000 -0.00001 0.00001 0.00000 -3.04304 D8 0.00975 -0.00000 0.00000 -0.00001 -0.00001 0.00974 D9 3.06966 -0.00000 0.00000 -0.00005 -0.00004 3.06962 D10 -0.01215 0.00000 0.00000 -0.00001 -0.00001 -0.01216 D11 3.13150 0.00000 -0.00000 -0.00004 -0.00004 3.13146 D12 -3.06207 0.00000 -0.00000 0.00003 0.00003 -3.06204 D13 0.08157 0.00000 -0.00001 0.00001 0.00000 0.08157 D14 -1.59787 0.00000 0.00000 0.00006 0.00007 -1.59780 D15 2.54296 0.00000 0.00000 0.00010 0.00010 2.54306 D16 0.49278 0.00000 0.00000 0.00009 0.00009 0.49287 D17 1.44374 -0.00000 0.00001 0.00002 0.00003 1.44376 D18 -0.69862 0.00000 0.00001 0.00005 0.00006 -0.69856 D19 -2.74880 -0.00000 0.00001 0.00004 0.00005 -2.74875 D20 -0.00461 0.00000 -0.00000 0.00002 0.00002 -0.00459 D21 3.12965 0.00000 0.00000 -0.00001 -0.00001 3.12964 D22 -0.00233 -0.00000 0.00000 -0.00003 -0.00002 -0.00236 D23 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D24 0.00853 0.00000 -0.00000 0.00002 0.00002 0.00855 D25 -3.13522 -0.00000 0.00000 0.00005 0.00005 -3.13517 D26 -0.00698 0.00000 0.00000 0.00001 0.00001 -0.00697 D27 -3.13766 0.00000 -0.00000 -0.00002 -0.00002 -3.13767 D28 0.01338 0.00000 -0.00000 -0.00002 -0.00002 0.01335 D29 -3.14087 -0.00000 0.00000 0.00003 0.00003 -3.14084 D30 0.88567 -0.00000 -0.00000 0.00006 0.00005 0.88572 D31 3.00945 -0.00000 -0.00000 0.00004 0.00004 3.00950 D32 -1.15990 0.00000 -0.00000 0.00004 0.00004 -1.15986 D33 3.01984 -0.00000 -0.00000 0.00004 0.00004 3.01987 D34 -1.13957 0.00000 -0.00000 0.00003 0.00003 -1.13954 D35 0.97427 0.00000 -0.00000 0.00003 0.00002 0.97429 D36 -1.16879 -0.00000 -0.00000 0.00003 0.00003 -1.16876 D37 0.95499 -0.00000 -0.00000 0.00002 0.00002 0.95501 D38 3.06883 0.00000 -0.00000 0.00002 0.00002 3.06885 D39 -1.01890 -0.00000 -0.00001 0.00005 0.00004 -1.01886 D40 1.10532 -0.00000 -0.00001 0.00006 0.00005 1.10537 D41 -3.11269 -0.00000 -0.00000 0.00005 0.00005 -3.11264 D42 -3.13866 -0.00000 -0.00001 0.00004 0.00004 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-1.10698 -0.00000 -0.00002 0.00013 0.00011 -1.10687 D62 0.99081 -0.00000 -0.00002 0.00012 0.00010 0.99091 D63 2.36181 -0.00000 0.00001 -0.00022 -0.00022 2.36159 D64 -0.79166 -0.00000 0.00001 -0.00020 -0.00019 -0.79185 D65 -1.78416 -0.00000 0.00001 -0.00021 -0.00020 -1.78436 D66 1.34555 -0.00000 0.00001 -0.00018 -0.00017 1.34539 D67 0.30011 -0.00000 0.00001 -0.00024 -0.00023 0.29988 D68 -2.85337 -0.00000 0.00001 -0.00021 -0.00020 -2.85356 D69 -0.01351 -0.00000 0.00000 0.00002 0.00002 -0.01348 D70 -3.14138 0.00000 -0.00000 -0.00003 -0.00004 -3.14142 D71 3.10043 -0.00000 0.00000 0.00005 0.00005 3.10048 D72 -0.02744 0.00000 -0.00000 -0.00001 -0.00001 -0.02745 D73 2.87455 0.00000 0.00000 0.00010 0.00010 2.87465 D74 -0.26746 0.00000 0.00000 0.00010 0.00010 -0.26736 D75 -0.28144 0.00000 0.00000 0.00016 0.00016 -0.28127 D76 2.85974 -0.00000 0.00001 0.00016 0.00017 2.85991 D77 3.12869 -0.00000 0.00000 0.00003 0.00003 3.12872 D78 -0.03515 -0.00000 0.00000 0.00001 0.00001 -0.03514 D79 -0.01249 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-0.00107 0.00000 -0.00000 0.00003 0.00003 -0.00105 D116 3.13833 0.00000 -0.00000 0.00001 0.00001 3.13834 D117 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D118 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00002 0.00002 -3.13980 D120 0.00184 -0.00000 0.00000 0.00001 0.00001 0.00185 D121 3.13380 -0.00000 0.00000 -0.00001 -0.00001 3.13379 D122 0.00103 -0.00000 0.00000 -0.00003 -0.00003 0.00100 D123 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 -0.00000 0.00000 -0.00002 -0.00002 -3.14064 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000752 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-5.813524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989456 7.932951 6.655242 2 9 0 -2.048484 10.786204 2.831833 3 9 0 2.369635 9.510320 -0.033297 4 8 0 1.063343 8.401902 4.432483 5 7 0 1.116119 11.122919 5.114951 6 7 0 2.082091 10.826920 6.007104 7 7 0 2.796444 12.409437 4.554578 8 7 0 -0.503982 7.371505 6.474191 9 7 0 3.790238 4.335168 11.992569 10 6 0 3.063877 11.625589 5.630229 11 6 0 1.562441 12.059263 4.254122 12 6 0 -0.124534 10.393510 5.118175 13 6 0 -0.076194 9.167870 4.167951 14 6 0 -1.366440 8.305664 4.350775 15 6 0 -1.345367 7.084134 3.427137 16 6 0 -1.491228 7.859253 5.778600 17 6 0 -2.204394 7.262282 8.025332 18 6 0 -0.879856 7.033830 7.754634 19 6 0 3.001735 4.797797 11.275815 20 6 0 0.115741 6.469245 8.673890 21 6 0 -0.119591 6.404937 10.053619 22 6 0 0.820827 5.856352 10.908856 23 6 0 2.028233 5.364575 10.395410 24 6 0 2.277996 5.434201 9.019457 25 6 0 1.328914 5.981644 8.171469 26 6 0 0.036630 9.654002 2.730894 27 6 0 1.163805 9.344351 1.971456 28 6 0 1.277973 9.822096 0.674988 29 6 0 0.301269 10.612629 0.089037 30 6 0 -0.827866 10.929815 0.836478 31 6 0 -0.939422 10.449610 2.130170 32 1 0 4.007949 11.647383 6.157035 33 1 0 0.960011 12.445550 3.443283 34 1 0 0.944399 8.018654 5.319626 35 1 0 -2.230606 8.930392 4.106666 36 1 0 -2.751774 7.053003 8.933002 37 1 0 -1.038869 6.806193 10.468565 38 1 0 0.634265 5.812724 11.976628 39 1 0 3.214885 5.056552 8.623836 40 1 0 1.516886 6.032007 7.104738 41 1 0 1.949553 8.739921 2.406777 42 1 0 0.429731 10.968855 -0.926713 43 1 0 -1.624528 11.544325 0.431955 44 1 0 -0.941917 11.060846 4.837102 45 1 0 -0.279857 10.058452 6.145511 46 1 0 -0.449641 6.490384 3.621481 47 1 0 -2.227433 6.459831 3.592034 48 1 0 -1.332910 7.397963 2.380293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862606 0.000000 3 F 8.714615 5.418176 0.000000 4 O 4.646047 4.234435 4.783114 0.000000 5 N 5.422558 3.916722 5.538613 2.805795 0.000000 6 N 5.875009 5.210149 6.188906 3.065615 1.347833 7 N 7.611068 5.392222 5.443863 4.367939 2.189210 8 N 2.554522 5.226129 7.428297 2.772507 4.306433 9 N 9.348548 12.634303 13.168970 9.007174 10.026271 10 C 7.164431 5.888279 6.085381 3.978554 2.076524 11 C 6.596332 4.084405 5.052785 3.695565 1.347950 12 C 4.077341 3.013827 5.791249 2.418207 1.439190 13 C 4.024765 2.879955 4.873381 1.398295 2.478031 14 C 2.843179 2.987548 5.884687 2.433060 3.831969 15 C 3.720777 3.814981 5.626919 2.923887 5.021893 16 C 1.737418 4.190586 7.170107 2.938083 4.229682 17 C 1.715594 6.278117 9.535036 4.988527 5.865207 18 C 2.543127 6.299203 8.794547 4.084645 5.260465 19 C 8.189826 11.518097 12.267985 7.973590 9.028786 20 C 3.982414 7.579553 9.494381 4.756327 5.943357 21 C 4.703182 8.664313 10.843686 6.081478 6.940950 22 C 6.076491 9.888107 11.639630 6.962905 7.835385 23 C 6.764807 10.159792 11.227719 6.761129 7.865985 24 C 6.291209 9.254677 9.928520 5.596692 6.996903 25 C 4.975426 7.937400 8.991821 4.461860 5.985006 26 C 5.245925 2.374820 3.619987 2.348893 3.001123 27 C 6.417125 3.624637 2.345337 2.637225 3.612082 28 C 7.585728 4.080050 1.338132 4.022659 4.629429 29 C 7.818222 3.615854 2.346953 4.932909 5.117048 30 C 6.892872 2.343496 3.604926 4.785213 4.703371 31 C 5.568886 1.354860 4.063584 3.674890 3.686124 32 H 7.937814 6.962685 6.750654 4.709346 3.118282 33 H 6.802832 3.489748 4.763321 4.164167 2.137334 34 H 4.155289 4.775541 5.736737 0.973678 3.115741 35 H 2.840067 2.258850 6.215933 3.351948 4.126061 36 H 2.453363 7.187187 10.614225 6.052216 6.789870 37 H 4.428973 8.670610 11.367468 6.587858 7.206892 38 H 6.778190 10.749879 12.685504 7.987620 8.689820 39 H 7.116382 9.699447 9.772229 5.778230 7.315594 40 H 4.911492 7.319287 7.986074 3.600424 5.480626 41 H 6.564637 4.511346 2.593058 2.236762 3.702364 42 H 8.854016 4.505728 2.586261 5.975926 6.082480 43 H 7.323548 2.552235 4.506326 5.753581 5.442350 44 H 4.157136 2.306734 6.090262 3.354812 2.077634 45 H 3.481308 3.825981 6.745215 2.735473 2.035656 46 H 4.211338 4.651227 5.515952 2.569191 5.112968 47 H 3.483390 4.396297 6.601631 3.912441 5.936582 48 H 4.615794 3.492294 4.898602 3.310801 5.229856 6 7 8 9 10 6 N 0.000000 7 N 2.263734 0.000000 8 N 4.341179 6.321272 0.000000 9 N 8.993687 11.022938 7.623133 0.000000 10 C 1.320535 1.357558 5.615970 9.703464 0.000000 11 C 2.204915 1.317444 5.583358 11.158328 2.082319 12 C 2.418105 3.593566 3.333957 9.964248 3.456325 13 C 3.285289 4.348481 2.954432 9.976420 4.247197 14 C 4.581759 5.849110 2.474950 10.037588 5.682131 15 C 5.693166 6.839925 3.174121 10.358469 6.702228 16 C 4.650577 6.370757 1.302459 8.884057 5.912384 17 C 5.929068 7.971683 2.304207 7.761609 7.247734 18 C 5.120011 7.256217 1.376532 6.859493 6.414856 19 C 8.059491 10.156488 6.478397 1.161679 8.859755 20 C 5.474268 7.709785 2.456991 5.391646 6.674074 21 C 6.385579 8.648511 3.727508 4.830138 7.546924 22 C 7.093976 9.339317 4.870016 3.507968 8.135064 23 C 7.006949 9.183439 5.080929 2.591381 7.935981 24 C 6.180135 8.298064 4.239213 3.512000 7.101955 25 C 5.359893 7.520112 2.858667 4.834232 6.428228 26 C 4.036483 4.305208 4.417502 11.320697 4.632226 27 C 4.396329 4.328138 5.191171 11.507075 4.711787 28 C 5.485229 4.904213 6.543051 12.825970 5.567446 29 C 6.183911 5.421759 7.205796 13.902284 6.273986 30 C 5.934122 5.398997 6.674599 13.757711 6.213680 31 C 4.929758 4.865734 5.341803 12.530882 5.446076 32 H 2.098707 2.148567 6.224246 9.357850 1.081328 33 H 3.232987 2.146804 6.088974 12.119356 3.143457 34 H 3.106980 4.826422 1.962047 8.136034 4.195073 35 H 5.080141 6.129894 3.319116 10.934080 6.133260 36 H 6.794820 8.868185 3.346606 7.716573 8.101768 37 H 6.768403 9.004511 4.069485 5.634610 7.966718 38 H 7.929286 10.162601 5.831142 3.484765 8.942549 39 H 6.436432 8.414207 4.879545 3.492819 7.220577 40 H 4.951308 6.986573 2.505145 5.651397 5.987948 41 H 4.163590 4.335392 4.943303 10.708752 4.467599 42 H 7.129394 6.141755 8.281674 14.906598 7.096726 43 H 6.733199 6.106507 7.428099 14.660813 7.000700 44 H 3.250884 3.984201 4.059936 10.900860 4.122423 45 H 2.487669 4.185908 2.716237 9.138366 3.728538 46 H 5.559353 6.814905 2.986182 9.627910 6.538364 47 H 6.593635 7.846250 3.479693 10.549670 7.670545 48 H 6.047622 6.847916 4.177059 11.314734 6.911342 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324561 1.551597 0.000000 14 C 4.762058 2.547613 1.562549 0.000000 15 C 5.821611 3.911778 2.549816 1.531564 0.000000 16 C 5.411933 2.954061 2.511770 1.501179 2.480214 17 C 7.170921 4.752049 4.799988 3.910649 4.681138 18 C 6.593434 4.336920 4.250210 3.666139 4.352753 19 C 10.203168 8.888312 8.893420 8.907427 9.258854 20 C 7.271561 5.301009 5.255749 4.925303 5.480998 21 C 8.272533 6.345656 6.502059 6.139204 6.773042 22 C 9.127518 7.416973 7.563768 7.334281 7.885173 23 C 9.096770 7.600908 7.594400 7.530698 7.930629 24 C 8.192185 6.751807 6.558933 6.582082 6.864771 25 C 7.234473 5.558748 5.306084 5.221466 5.556613 26 C 3.230108 2.504387 1.521245 2.531924 2.999816 27 C 3.569344 3.558426 2.528505 3.625214 3.677436 28 C 4.230371 4.694193 3.802969 4.775343 4.685368 29 C 4.585982 5.051886 4.343656 5.125013 5.128801 30 C 4.320823 4.372097 3.842938 4.418882 4.665681 31 C 3.655335 3.097639 2.557454 3.116077 3.629510 32 H 3.125897 4.441716 5.175390 6.581316 7.545434 33 H 1.081480 2.862232 3.513126 4.834726 5.836078 34 H 4.224192 2.612114 1.920588 2.522106 3.114140 35 H 4.919226 2.756701 2.168327 1.093918 2.157331 36 H 8.097346 5.710892 5.859787 4.948244 5.682737 37 H 8.542884 6.506268 6.797205 6.307382 7.053574 38 H 9.975864 8.282376 8.528609 8.268687 8.867311 39 H 8.418013 7.205866 6.898482 7.057217 7.205045 40 H 6.667526 5.065905 4.582167 4.589923 4.777469 41 H 3.818451 3.793134 2.718184 3.868270 3.826128 42 H 5.414155 6.097451 5.427257 6.178244 6.099020 43 H 5.003088 5.053218 4.690687 5.090450 5.379809 44 H 2.758353 1.091996 2.186457 2.829799 4.238515 45 H 3.312803 1.091700 2.178384 2.733863 4.167905 46 H 5.954924 4.192872 2.758083 2.160470 1.092078 47 H 6.793758 4.714353 3.506135 2.173499 1.093154 48 H 5.798449 4.234321 2.812051 2.169757 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431622 0.000000 18 C 2.227063 1.371084 0.000000 19 C 7.731663 6.613857 5.697834 0.000000 20 C 3.591264 2.536250 1.467992 4.229978 0.000000 21 C 4.719345 3.032391 2.501768 3.717437 1.401132 22 C 5.973001 4.409457 3.771988 2.451848 2.422366 23 C 6.318620 5.209001 4.268148 1.429705 2.800277 24 C 5.530921 4.941861 3.759071 2.453561 2.421999 25 C 4.147824 3.761071 2.481836 3.719783 1.400703 26 C 3.852789 6.226844 5.739617 10.265976 6.743006 27 C 4.873301 7.233892 6.554404 10.517616 7.367991 28 C 6.129281 8.526845 7.908985 11.857170 8.750704 29 C 6.570027 8.971508 8.541910 12.893750 9.534241 30 C 5.856020 8.186895 7.939917 12.698317 9.067089 31 C 4.508379 6.819982 6.580706 11.450700 7.731555 32 H 6.688355 7.830253 6.908533 8.609949 6.949602 33 H 5.700562 7.607556 7.159579 11.135768 7.986756 34 H 2.483615 4.219934 3.197975 7.076917 3.786612 35 H 2.118816 4.259016 4.327718 9.790425 5.694042 36 H 3.491314 1.080411 2.212013 6.608903 2.937781 37 H 4.827975 2.745152 2.728100 4.583862 2.160444 38 H 6.864514 5.076608 4.648537 2.669481 3.407046 39 H 6.172358 5.881500 4.629476 2.673085 3.406303 40 H 3.761146 4.026040 2.677757 4.596296 2.148633 41 H 4.897319 7.141908 6.286164 9.762544 6.913431 42 H 7.636814 10.040738 9.621082 13.913981 10.607387 43 H 6.494931 8.736790 8.632538 13.583345 9.834351 44 H 3.382065 5.117397 4.973198 9.809955 6.076379 45 H 2.537424 3.880224 3.478161 8.047568 4.408129 46 H 2.758961 4.803008 4.190868 8.565377 5.083989 47 H 2.698416 4.505395 4.412786 9.441771 5.596053 48 H 3.433124 5.713524 5.405681 10.231340 6.524605 21 22 23 24 25 21 C 0.000000 22 C 1.384471 0.000000 23 C 2.410876 1.401178 0.000000 24 C 2.785721 2.423093 1.400170 0.000000 25 C 2.412433 2.786958 2.411583 1.385472 0.000000 26 C 8.012686 9.050755 9.006135 7.897877 6.689998 27 C 8.695322 9.600046 9.356755 8.136647 7.055156 28 C 10.079131 10.984906 10.720028 9.480709 8.423117 29 C 10.824726 11.830494 11.693836 10.510755 9.371648 30 C 10.292321 11.397851 11.423764 10.334858 9.107041 31 C 8.933787 10.062893 10.147844 9.108698 7.848909 32 H 7.726785 8.140859 7.833057 7.056191 6.582992 33 H 9.019484 9.958498 9.980650 9.054823 8.017102 34 H 5.113399 5.994190 5.829444 4.706021 3.525660 35 H 6.797099 8.064164 8.390534 7.529034 6.155316 36 H 2.933285 4.254345 5.276163 5.284561 4.287162 37 H 1.085476 2.134133 3.389798 3.870901 3.400431 38 H 2.148715 1.084825 2.155048 3.404407 3.871731 39 H 3.870550 3.404778 2.154413 1.084849 2.148795 40 H 3.393086 3.871261 3.396390 2.145416 1.084337 41 H 8.258795 9.048443 8.672796 7.400216 6.420666 42 H 11.903731 12.898501 12.733956 11.531469 10.414304 43 H 11.011565 12.169562 12.280163 11.238705 9.978292 44 H 7.040296 8.189030 8.494944 7.714860 6.486368 45 H 5.352304 6.446595 6.739539 6.015469 4.828355 46 H 6.441168 7.424414 7.300235 6.139517 4.911667 47 H 6.796918 7.949337 8.099148 7.127954 5.817860 48 H 7.831869 8.930371 8.926032 7.808553 6.529088 26 27 28 29 30 26 C 0.000000 27 C 1.393971 0.000000 28 C 2.407476 1.386400 0.000000 29 C 2.822837 2.428167 1.386446 0.000000 30 C 2.442103 2.787225 2.384886 1.390763 0.000000 31 C 1.395184 2.381250 2.725467 2.394183 1.384442 32 H 5.611005 5.559872 6.390405 7.185457 7.225534 33 H 3.025371 3.438785 3.827149 3.878724 3.505622 34 H 3.193734 3.607749 4.993630 5.873787 5.631553 35 H 2.748949 4.031441 4.988154 5.038021 4.081605 36 H 7.280559 8.309342 9.596955 10.010381 9.180675 37 H 8.314943 9.137554 10.506074 11.136406 10.479785 38 H 10.029764 10.623383 12.009017 12.824382 12.346067 39 H 8.121861 8.175960 9.468169 10.592542 10.558504 40 H 5.868604 6.119385 7.467499 8.466397 8.293218 41 H 2.144730 1.082700 2.149702 3.405260 3.869823 42 H 3.906592 3.402538 2.144765 1.084043 2.166084 43 H 3.408502 3.871014 3.383733 2.166644 1.084404 44 H 2.715304 3.948714 4.877049 4.928542 4.004393 45 H 3.453021 4.474018 5.692919 6.109476 5.407904 46 H 3.322361 3.670275 4.771454 5.480413 5.254316 47 H 4.008775 4.737850 5.665850 5.992583 5.434394 48 H 2.662382 3.192047 3.949835 4.272526 3.887469 31 32 33 34 35 31 C 0.000000 32 H 6.490515 0.000000 33 H 3.052194 4.158299 0.000000 34 H 4.430683 4.822268 4.808151 0.000000 35 H 2.807439 7.106731 4.793375 3.518976 0.000000 36 H 7.816655 8.631812 8.543649 5.258390 5.204779 37 H 9.100177 8.215643 9.227809 5.649336 6.812211 38 H 10.996815 8.904642 10.812884 7.019828 8.936645 39 H 9.408031 7.081886 9.301607 4.984673 8.066278 40 H 7.091896 6.215786 7.406072 2.731508 5.606493 41 H 3.368341 5.172501 3.973062 3.164687 4.516594 42 H 3.389503 7.965145 4.643134 6.927144 6.047118 43 H 2.133472 8.031934 4.069416 6.551264 4.550107 44 H 2.775085 5.156299 2.734496 3.611917 2.594820 45 H 4.087909 4.572758 3.812814 2.518265 3.038886 46 H 4.259033 7.272811 6.122326 2.676313 3.059556 47 H 4.440085 8.507051 6.783123 3.933830 2.523595 48 H 3.087061 7.800393 5.644960 3.769757 2.476805 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718814 2.461831 0.000000 39 H 6.299399 4.955673 4.297977 0.000000 40 H 4.754623 4.294949 4.956048 2.478381 0.000000 41 H 8.218259 8.812627 10.093587 7.336218 5.439746 42 H 11.075643 12.220348 13.896896 11.572614 9.489920 43 H 9.680416 11.114245 13.085597 11.515990 9.207614 44 H 6.009558 7.058672 8.999998 8.226172 6.039628 45 H 4.786773 5.462791 7.270745 6.585918 4.512278 46 H 5.816238 6.879644 8.452370 6.364604 4.026216 47 H 5.399327 6.987083 8.883100 7.543676 5.151897 48 H 6.713433 8.115220 9.923326 8.071336 5.683973 41 42 43 44 45 41 H 0.000000 42 H 4.288376 0.000000 43 H 4.953651 2.529254 0.000000 44 H 4.433257 5.925491 4.483863 0.000000 45 H 4.548288 7.165801 6.054807 1.776247 0.000000 46 H 3.506002 6.443296 6.090628 4.754912 4.373861 47 H 4.904166 6.914542 6.016782 4.936809 4.823212 48 H 3.546281 5.176337 4.590575 4.427810 4.729058 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340621 0.0735341 0.0657703 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5093898561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4719743185 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000163 0.000064 -0.000042 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004540 -0.000000629 0.000003139 2 9 -0.000002224 0.000001304 -0.000000588 3 9 -0.000000150 0.000000213 0.000000418 4 8 0.000004016 0.000000104 -0.000001502 5 7 -0.000007715 0.000003845 -0.000007834 6 7 0.000007176 0.000001857 0.000000445 7 7 0.000001091 -0.000004065 0.000002001 8 7 0.000001502 0.000001587 -0.000006720 9 7 0.000002003 -0.000001429 0.000005136 10 6 0.000001721 0.000004989 0.000004364 11 6 -0.000000370 -0.000003785 0.000004861 12 6 -0.000004862 0.000001614 -0.000003328 13 6 -0.000003257 -0.000004102 0.000000540 14 6 -0.000002492 -0.000003848 -0.000002076 15 6 0.000000781 -0.000000159 -0.000003961 16 6 0.000006134 -0.000001474 0.000001060 17 6 -0.000000375 -0.000003104 0.000002384 18 6 -0.000004347 0.000005384 0.000001767 19 6 0.000000776 -0.000000116 -0.000004122 20 6 0.000001357 -0.000002901 -0.000000103 21 6 -0.000000193 0.000001401 -0.000001400 22 6 -0.000001232 -0.000000730 0.000000754 23 6 -0.000002586 0.000001136 0.000003236 24 6 -0.000000452 0.000001329 -0.000004788 25 6 0.000000007 -0.000000206 0.000000457 26 6 0.000002932 0.000000792 -0.000001405 27 6 -0.000002517 0.000001527 0.000002778 28 6 0.000000453 0.000000692 -0.000002026 29 6 0.000001872 0.000001298 -0.000000124 30 6 0.000000964 0.000000821 -0.000000755 31 6 0.000000370 -0.000003610 -0.000001927 32 1 -0.000001368 0.000000806 0.000000376 33 1 -0.000002164 0.000001062 0.000001276 34 1 0.000000548 -0.000001245 0.000000961 35 1 -0.000000960 0.000002708 -0.000001025 36 1 0.000001723 -0.000002104 -0.000001977 37 1 -0.000001134 -0.000000714 -0.000001311 38 1 -0.000000191 -0.000000663 0.000000839 39 1 0.000000050 0.000000598 0.000000392 40 1 -0.000000129 0.000000162 0.000001003 41 1 0.000002540 -0.000000906 0.000001995 42 1 0.000000373 0.000000183 0.000000619 43 1 -0.000000441 0.000000290 -0.000000102 44 1 0.000000964 0.000000683 0.000002342 45 1 -0.000000575 -0.000002116 0.000002805 46 1 0.000001351 0.000000561 -0.000000127 47 1 0.000002577 0.000002050 0.000000599 48 1 0.000000993 -0.000001089 0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007834 RMS 0.000002462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008460 RMS 0.000001860 Search for a local minimum. Step number 123 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= 2.51D-09 DEPred=-5.81D-11 R=-4.31D+01 Trust test=-4.31D+01 RLast= 7.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00000 0.00163 0.00214 0.00224 Eigenvalues --- 0.00422 0.00448 0.00786 0.01140 0.01225 Eigenvalues --- 0.01368 0.01705 0.01737 0.01849 0.01942 Eigenvalues --- 0.01963 0.01980 0.02029 0.02131 0.02147 Eigenvalues --- 0.02160 0.02170 0.02195 0.02201 0.02229 Eigenvalues --- 0.02244 0.02259 0.02281 0.02313 0.02419 Eigenvalues --- 0.02512 0.02649 0.03221 0.03356 0.04164 Eigenvalues --- 0.04322 0.04543 0.04762 0.05060 0.05138 Eigenvalues --- 0.05256 0.05525 0.05578 0.05798 0.06779 Eigenvalues --- 0.07046 0.07458 0.08089 0.08867 0.09443 Eigenvalues --- 0.11663 0.12777 0.13353 0.13562 0.13910 Eigenvalues --- 0.14793 0.15022 0.15342 0.15586 0.15740 Eigenvalues --- 0.15806 0.15850 0.15973 0.16184 0.16822 Eigenvalues --- 0.17286 0.17378 0.17770 0.18832 0.19311 Eigenvalues --- 0.19963 0.21396 0.21656 0.22100 0.22219 Eigenvalues --- 0.22290 0.22508 0.22968 0.23649 0.23665 Eigenvalues --- 0.24271 0.24545 0.24888 0.25511 0.26393 Eigenvalues --- 0.26877 0.27620 0.28202 0.28744 0.29480 Eigenvalues --- 0.29839 0.30491 0.31580 0.32511 0.33393 Eigenvalues --- 0.33765 0.34220 0.34350 0.34615 0.34910 Eigenvalues --- 0.35030 0.35287 0.35470 0.35516 0.35600 Eigenvalues --- 0.35809 0.36045 0.36305 0.36391 0.36843 Eigenvalues --- 0.37829 0.38202 0.39185 0.39625 0.40696 Eigenvalues --- 0.41103 0.42301 0.43396 0.44350 0.44589 Eigenvalues --- 0.45259 0.45975 0.46360 0.46474 0.47698 Eigenvalues --- 0.47910 0.48359 0.48376 0.49762 0.50700 Eigenvalues --- 0.51722 0.52358 0.52947 0.55087 0.56987 Eigenvalues --- 0.58653 0.62470 1.23817 Eigenvalue 1 is 1.33D-08 Eigenvector: D12 D9 D74 D76 D58 1 -0.24848 0.22000 -0.21367 -0.19887 0.19297 D55 D59 D56 D73 D67 1 0.19179 0.18937 0.18819 -0.18755 0.18014 Eigenvalue 2 is 2.86D-06 Eigenvector: D15 D16 D14 D6 D5 1 0.28315 0.28092 0.25516 -0.24406 -0.21342 D7 D67 D18 D65 D19 1 -0.21188 -0.16610 0.16336 -0.16126 0.16113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.98931441D-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=T Rises=F RFO-DIIS coefs: 0.14843 1.02898 -0.17741 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016139 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 3.28324 0.00001 0.00003 -0.00002 0.00001 3.28325 R2 3.24200 0.00000 0.00000 0.00001 0.00001 3.24202 R3 2.56031 0.00000 0.00001 0.00001 0.00002 2.56034 R4 2.52870 -0.00000 -0.00000 -0.00001 -0.00001 2.52869 R5 2.64239 0.00000 0.00001 -0.00004 -0.00003 2.64236 R6 1.83999 0.00000 0.00000 -0.00002 -0.00002 1.83997 R7 2.54704 0.00001 0.00001 -0.00002 -0.00000 2.54704 R8 2.54726 -0.00001 -0.00001 -0.00000 -0.00001 2.54725 R9 2.71967 0.00000 0.00001 -0.00001 -0.00000 2.71967 R10 2.49545 -0.00000 -0.00000 0.00001 0.00001 2.49546 R11 2.56541 -0.00000 -0.00001 -0.00001 -0.00001 2.56540 R12 2.48961 0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46129 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60127 0.00000 0.00000 -0.00001 -0.00001 2.60126 R15 2.19526 0.00001 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93209 0.00000 0.00000 0.00001 0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00001 -0.00001 2.06356 R20 2.06301 0.00000 0.00001 -0.00001 -0.00000 2.06301 R21 2.95279 -0.00000 -0.00000 0.00001 0.00001 2.95280 R22 2.87474 0.00000 0.00001 0.00000 0.00001 2.87474 R23 2.89424 -0.00000 -0.00000 0.00002 0.00001 2.89425 R24 2.83682 0.00000 0.00001 0.00002 0.00004 2.83685 R25 2.06721 0.00000 0.00001 -0.00001 0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00001 0.00001 2.06374 R27 2.06576 -0.00000 -0.00000 0.00001 0.00001 2.06577 R28 2.06536 -0.00000 -0.00000 0.00001 0.00000 2.06537 R29 2.59097 -0.00000 -0.00000 0.00003 0.00003 2.59100 R30 2.04168 -0.00000 -0.00000 -0.00001 -0.00001 2.04167 R31 2.77410 0.00000 0.00000 0.00003 0.00003 2.77413 R32 2.70175 0.00000 0.00001 -0.00003 -0.00002 2.70173 R33 2.64776 -0.00000 -0.00000 0.00001 0.00001 2.64776 R34 2.64695 -0.00000 -0.00000 0.00001 0.00000 2.64695 R35 2.61627 0.00000 0.00000 0.00000 0.00001 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00001 -0.00001 2.64783 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64594 0.00000 0.00001 -0.00001 -0.00000 2.64593 R40 2.61816 -0.00000 -0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 -0.00000 -0.00000 -0.00001 -0.00001 2.05006 R42 2.04910 -0.00000 -0.00000 0.00001 0.00001 2.04911 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00001 2.63652 R45 2.61992 0.00000 0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R47 2.62000 -0.00000 -0.00000 -0.00001 -0.00002 2.61999 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00001 -0.00001 2.04854 R50 2.61622 0.00000 0.00000 0.00001 0.00001 2.61623 R51 2.04923 0.00000 0.00000 0.00001 0.00001 2.04923 A1 1.56256 -0.00000 -0.00000 0.00002 0.00001 1.56257 A2 1.86338 0.00000 -0.00000 0.00004 0.00004 1.86342 A3 1.91555 -0.00000 -0.00001 -0.00005 -0.00006 1.91549 A4 2.10021 0.00000 0.00001 0.00001 0.00002 2.10023 A5 2.26390 0.00000 0.00001 0.00003 0.00003 2.26393 A6 1.78350 0.00000 0.00000 0.00006 0.00007 1.78357 A7 1.78416 0.00000 -0.00000 0.00001 0.00001 1.78417 A8 1.96240 -0.00000 -0.00000 0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00005 -0.00005 2.01400 A10 2.12029 0.00000 0.00000 0.00003 0.00003 2.12032 A11 2.14882 0.00000 0.00000 0.00002 0.00002 2.14884 A12 1.92744 0.00000 0.00001 0.00003 0.00003 1.92747 A13 2.14418 -0.00000 -0.00001 -0.00002 -0.00002 2.14415 A14 2.21156 0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 -0.00001 -0.00000 1.95208 A16 1.91236 -0.00000 -0.00001 -0.00001 -0.00002 1.91234 A17 1.85491 -0.00000 -0.00001 0.00001 0.00001 1.85492 A18 1.92668 0.00000 0.00002 0.00000 0.00002 1.92671 A19 1.91591 -0.00000 -0.00002 0.00003 0.00001 1.91592 A20 1.89999 0.00000 0.00000 -0.00002 -0.00002 1.89997 A21 1.92010 -0.00000 -0.00000 0.00004 0.00004 1.92014 A22 1.92680 0.00000 0.00002 -0.00004 -0.00002 1.92677 A23 1.86850 -0.00000 -0.00001 -0.00004 -0.00005 1.86844 A24 1.91611 -0.00000 -0.00002 -0.00001 -0.00002 1.91609 A25 1.90541 0.00000 0.00002 0.00003 0.00005 1.90546 A26 1.92634 0.00000 -0.00000 0.00001 0.00001 1.92635 A27 1.93711 -0.00000 -0.00001 -0.00001 -0.00002 1.93709 A28 1.92199 -0.00000 -0.00001 -0.00001 -0.00001 1.92198 A29 1.88712 0.00000 -0.00001 0.00002 0.00001 1.88712 A30 1.91513 0.00000 0.00000 -0.00000 0.00000 1.91513 A31 1.90899 -0.00000 0.00001 -0.00000 0.00001 1.90900 A32 1.89274 0.00000 0.00001 -0.00000 0.00001 1.89274 A33 1.91516 -0.00000 -0.00001 -0.00000 -0.00001 1.91514 A34 1.93202 -0.00000 -0.00001 -0.00001 -0.00002 1.93201 A35 1.92706 0.00000 0.00001 0.00002 0.00003 1.92709 A36 1.90125 0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89360 A38 1.89406 0.00000 0.00001 -0.00000 0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00000 1.98237 A40 2.14002 0.00001 0.00000 -0.00001 -0.00000 2.14002 A41 2.16074 -0.00001 -0.00000 0.00001 0.00001 2.16075 A42 1.92787 -0.00000 -0.00000 -0.00003 -0.00003 1.92784 A43 2.11158 0.00000 0.00001 0.00002 0.00003 2.11161 A44 2.24341 -0.00000 -0.00001 0.00001 -0.00001 2.24341 A45 1.98949 0.00000 0.00001 0.00001 0.00002 1.98951 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20884 -0.00000 -0.00001 -0.00001 -0.00002 2.20883 A48 2.11809 -0.00000 -0.00001 0.00001 0.00000 2.11809 A49 2.09056 0.00000 0.00000 -0.00001 -0.00000 2.09055 A50 2.07454 0.00000 0.00000 -0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00001 -0.00001 2.10876 A52 2.09637 -0.00000 -0.00001 -0.00000 -0.00001 2.09636 A53 2.07784 0.00000 0.00001 0.00001 0.00002 2.07785 A54 2.09213 -0.00000 -0.00000 0.00001 0.00000 2.09213 A55 2.10266 0.00000 0.00001 -0.00001 -0.00001 2.10266 A56 2.08835 -0.00000 -0.00000 0.00001 0.00000 2.08835 A57 2.09466 0.00000 -0.00000 0.00001 0.00001 2.09467 A58 2.09832 0.00000 0.00000 -0.00001 -0.00001 2.09831 A59 2.09020 -0.00000 0.00000 -0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00001 2.09316 A61 2.08876 -0.00000 -0.00000 0.00001 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00002 -0.00001 2.07925 A65 2.09638 0.00000 -0.00000 0.00002 0.00002 2.09640 A66 2.09860 -0.00001 -0.00001 0.00001 0.00000 2.09860 A67 2.13778 0.00001 0.00001 0.00001 0.00002 2.13780 A68 2.04630 -0.00000 -0.00000 -0.00002 -0.00002 2.04628 A69 2.09382 0.00000 0.00000 0.00002 0.00002 2.09384 A70 2.08494 -0.00000 -0.00000 -0.00001 -0.00001 2.08493 A71 2.10435 0.00000 0.00000 -0.00001 -0.00000 2.10435 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 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-0.00158 D115 -0.00105 -0.00000 -0.00003 0.00000 -0.00002 -0.00107 D116 3.13834 -0.00000 -0.00001 0.00002 0.00001 3.13834 D117 -0.00045 0.00000 -0.00000 0.00001 0.00001 -0.00045 D118 3.14120 0.00000 0.00001 0.00002 0.00003 3.14122 D119 -3.13980 -0.00000 -0.00002 -0.00001 -0.00002 -3.13982 D120 0.00185 -0.00000 -0.00001 0.00000 -0.00000 0.00185 D121 3.13379 0.00000 0.00001 0.00004 0.00005 3.13384 D122 0.00100 0.00000 0.00003 -0.00001 0.00002 0.00102 D123 -0.00786 -0.00000 -0.00000 0.00003 0.00003 -0.00783 D124 -3.14064 0.00000 0.00002 -0.00002 -0.00000 -3.14065 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000609 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-2.584334D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989514 7.932870 6.655294 2 9 0 -2.048513 10.786274 2.831603 3 9 0 2.369700 9.510003 -0.033203 4 8 0 1.063219 8.401982 4.432522 5 7 0 1.115997 11.122996 5.115053 6 7 0 2.081908 10.826990 6.007269 7 7 0 2.796538 12.409276 4.554685 8 7 0 -0.503991 7.371653 6.474231 9 7 0 3.790274 4.335069 11.992465 10 6 0 3.063839 11.625499 5.630415 11 6 0 1.562494 12.059242 4.254216 12 6 0 -0.124674 10.393620 5.118186 13 6 0 -0.076287 9.167963 4.167979 14 6 0 -1.366536 8.305754 4.350806 15 6 0 -1.345457 7.084242 3.427131 16 6 0 -1.491281 7.859300 5.778640 17 6 0 -2.204410 7.262236 8.025386 18 6 0 -0.879841 7.033910 7.754660 19 6 0 3.001858 4.797751 11.275649 20 6 0 0.115792 6.469300 8.673885 21 6 0 -0.119534 6.404881 10.053615 22 6 0 0.820903 5.856235 10.908798 23 6 0 2.028330 5.364567 10.395311 24 6 0 2.278098 5.434344 9.019368 25 6 0 1.328995 5.981809 8.171425 26 6 0 0.036605 9.654005 2.730893 27 6 0 1.163785 9.344254 1.971506 28 6 0 1.278033 9.821900 0.675012 29 6 0 0.301414 10.612453 0.088967 30 6 0 -0.827740 10.929737 0.836335 31 6 0 -0.939385 10.449611 2.130056 32 1 0 4.007880 11.647230 6.157277 33 1 0 0.960142 12.445561 3.443335 34 1 0 0.944299 8.018742 5.319663 35 1 0 -2.230709 8.930485 4.106728 36 1 0 -2.751755 7.052860 8.933047 37 1 0 -1.038834 6.806067 10.468584 38 1 0 0.634337 5.812500 11.976564 39 1 0 3.215014 5.056804 8.623715 40 1 0 1.516967 6.032312 7.104696 41 1 0 1.949483 8.739800 2.406898 42 1 0 0.429918 10.968603 -0.926801 43 1 0 -1.624368 11.544250 0.431738 44 1 0 -0.941999 11.060990 4.837051 45 1 0 -0.280103 10.058590 6.145513 46 1 0 -0.449610 6.490612 3.621323 47 1 0 -2.227408 6.459813 3.592195 48 1 0 -1.333232 7.398066 2.380281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862922 0.000000 3 F 8.714615 5.418172 0.000000 4 O 4.646012 4.234462 4.783022 0.000000 5 N 5.422589 3.916842 5.538778 2.805806 0.000000 6 N 5.874964 5.210269 6.189070 3.065652 1.347833 7 N 7.611121 5.392371 5.443960 4.367805 2.189234 8 N 2.554521 5.226273 7.428145 2.772418 4.306309 9 N 9.348535 12.634512 13.168700 9.007184 10.026291 10 C 7.164424 5.888445 6.085534 3.978503 2.076582 11 C 6.596431 4.084562 5.052936 3.695486 1.347945 12 C 4.077413 3.013934 5.791329 2.418232 1.439189 13 C 4.024809 2.880020 4.873374 1.398278 2.478032 14 C 2.843197 2.987650 5.884659 2.433032 3.831957 15 C 3.720770 3.814968 5.626777 2.923862 5.021889 16 C 1.737422 4.190789 7.170043 2.938028 4.229652 17 C 1.715602 6.278418 9.534977 4.988495 5.865203 18 C 2.543120 6.299407 8.794394 4.084569 5.260373 19 C 8.189822 11.518271 12.267643 7.973530 9.028739 20 C 3.982420 7.579759 9.494175 4.756263 5.943280 21 C 4.703203 8.664585 10.843522 6.081448 6.940932 22 C 6.076511 9.888372 11.639423 6.962880 7.835389 23 C 6.764811 10.159982 11.227425 6.761078 7.865938 24 C 6.291201 9.254791 9.928163 5.596602 6.996778 25 C 4.975421 7.937516 8.991504 4.461757 5.984862 26 C 5.246011 2.374846 3.619985 2.348837 3.001207 27 C 6.417147 3.624645 2.345327 2.637156 3.612215 28 C 7.585788 4.080051 1.338128 4.022586 4.629586 29 C 7.818377 3.615857 2.346941 4.932849 5.117201 30 C 6.893095 2.343493 3.604909 4.785168 4.703497 31 C 5.569093 1.354871 4.063569 3.674854 3.686224 32 H 7.937759 6.962847 6.750808 4.709293 3.118339 33 H 6.803003 3.489908 4.763473 4.164090 2.137315 34 H 4.155259 4.775626 5.736619 0.973670 3.115724 35 H 2.840107 2.259003 6.215999 3.351927 4.126047 36 H 2.453386 7.187528 10.614165 6.052180 6.789889 37 H 4.428997 8.670927 11.367361 6.587838 7.206904 38 H 6.778214 10.750183 12.685327 7.987611 8.689862 39 H 7.116362 9.699490 9.771784 5.778109 7.315413 40 H 4.911462 7.319299 7.985680 3.600242 5.480376 41 H 6.564579 4.511364 2.593046 2.236680 3.702489 42 H 8.854172 4.505714 2.586269 5.975864 6.082642 43 H 7.323820 2.552210 4.506319 5.753541 5.442471 44 H 4.157338 2.306873 6.090344 3.354827 2.077614 45 H 3.481303 3.826069 6.745290 2.735544 2.035658 46 H 4.211437 4.651114 5.515505 2.569053 5.112860 47 H 3.483286 4.396450 6.601558 3.912339 5.936559 48 H 4.615736 3.492173 4.898662 3.310969 5.229990 6 7 8 9 10 6 N 0.000000 7 N 2.263697 0.000000 8 N 4.341001 6.321059 0.000000 9 N 8.993671 11.022744 7.623153 0.000000 10 C 1.320539 1.357553 5.615750 9.703286 0.000000 11 C 2.204866 1.317449 5.583218 11.158242 2.082329 12 C 2.418116 3.593589 3.333920 9.964365 3.456374 13 C 3.285295 4.348422 2.954396 9.976459 4.247186 14 C 4.581732 5.849072 2.474967 10.037629 5.682106 15 C 5.693164 6.839845 3.174191 10.358506 6.702191 16 C 4.650499 6.370694 1.302455 8.884068 5.912304 17 C 5.928979 7.971653 2.304230 7.761589 7.247647 18 C 5.119843 7.256043 1.376529 6.859498 6.414649 19 C 8.059395 10.156220 6.478391 1.161681 8.859495 20 C 5.474114 7.709573 2.457000 5.391636 6.673836 21 C 6.385477 8.648379 3.727525 4.830100 7.546749 22 C 7.093907 9.339176 4.870032 3.507913 8.134893 23 C 7.006843 9.183189 5.080936 2.591374 7.935728 24 C 6.179956 8.297700 4.239210 3.512036 7.101604 25 C 5.359686 7.519762 2.858666 4.834252 6.427881 26 C 4.036559 4.305226 4.417460 11.320682 4.632296 27 C 4.396458 4.328170 5.191066 11.506955 4.711889 28 C 5.485380 4.904308 6.542955 12.825811 5.567593 29 C 6.184052 5.421887 7.205766 13.902193 6.274146 30 C 5.934237 5.399125 6.674627 13.757723 6.213829 31 C 4.929849 4.865823 5.341840 12.530938 5.446193 32 H 2.098728 2.148572 6.223986 9.357590 1.081327 33 H 3.232939 2.146804 6.088889 12.119298 3.143463 34 H 3.106962 4.826258 1.961962 8.136050 4.194962 35 H 5.080104 6.129916 3.319124 10.934118 6.133267 36 H 6.794743 8.868190 3.346617 7.716513 8.101700 37 H 6.768322 9.004456 4.069496 5.634566 7.966601 38 H 7.929253 10.162522 5.831159 3.484680 8.942430 39 H 6.436207 8.413737 4.879529 3.492893 7.220142 40 H 4.951005 6.986095 2.505113 5.651446 5.987492 41 H 4.163721 4.335383 4.943132 10.708560 4.467674 42 H 7.129548 6.141915 8.281637 14.906482 7.096910 43 H 6.733312 6.106666 7.428158 14.660868 7.000866 44 H 3.250875 3.984252 4.059978 10.901027 4.122479 45 H 2.487699 4.185950 2.716213 9.138573 3.728602 46 H 5.559272 6.814633 2.986348 9.628032 6.538183 47 H 6.593560 7.846179 3.479619 10.549483 7.670459 48 H 6.047789 6.848011 4.177172 11.314873 6.911497 11 12 13 14 15 11 C 0.000000 12 C 2.523347 0.000000 13 C 3.324535 1.551602 0.000000 14 C 4.762060 2.547602 1.562553 0.000000 15 C 5.821586 3.911771 2.549812 1.531571 0.000000 16 C 5.411924 2.954080 2.511779 1.501197 2.480237 17 C 7.170952 4.752123 4.800030 3.910690 4.681178 18 C 6.593335 4.336925 4.250195 3.666154 4.352797 19 C 10.203016 8.888379 8.893407 8.907435 9.258856 20 C 7.271442 5.301047 5.255746 4.925330 5.481043 21 C 8.272487 6.345748 6.502092 6.139248 6.773087 22 C 9.127470 7.417085 7.563803 7.334322 7.885204 23 C 9.096632 7.600976 7.594398 7.530719 7.930652 24 C 8.191949 6.751810 6.558887 6.582083 6.864796 25 C 7.234241 5.558731 5.306032 5.221469 5.556652 26 C 3.230173 2.504438 1.521249 2.531937 2.999754 27 C 3.569439 3.558496 2.528508 3.625200 3.677336 28 C 4.230522 4.694278 3.802978 4.775344 4.685257 29 C 4.586155 5.051979 4.343680 5.125055 5.128723 30 C 4.320984 4.372182 3.842966 4.418947 4.665628 31 C 3.655456 3.097710 2.557478 3.116137 3.629464 32 H 3.125909 4.441762 5.175373 6.581272 7.545381 33 H 1.081480 2.862240 3.513111 4.834764 5.836077 34 H 4.224095 2.612152 1.920593 2.522106 3.114153 35 H 4.919275 2.756664 2.168337 1.093919 2.157344 36 H 8.097411 5.710989 5.859834 4.948283 5.682760 37 H 8.542899 6.506380 6.797254 6.307429 7.053613 38 H 9.975867 8.282518 8.528664 8.268736 8.867340 39 H 8.417689 7.205820 6.898396 7.057197 7.205060 40 H 6.667173 5.065789 4.582038 4.589885 4.777501 41 H 3.818513 3.793195 2.718175 3.868224 3.826014 42 H 5.414347 6.097544 5.427277 6.178280 6.098930 43 H 5.003263 5.053299 4.690714 5.090523 5.379762 44 H 2.758385 1.091989 2.186473 2.829839 4.238534 45 H 3.312820 1.091698 2.178393 2.733815 4.167892 46 H 5.954726 4.192810 2.757972 2.160472 1.092085 47 H 6.793764 4.714337 3.506127 2.173497 1.093158 48 H 5.798570 4.234392 2.812172 2.169787 1.092946 16 17 18 19 20 16 C 0.000000 17 C 2.431646 0.000000 18 C 2.227057 1.371097 0.000000 19 C 7.731655 6.613858 5.697837 0.000000 20 C 3.591271 2.536264 1.468006 4.229968 0.000000 21 C 4.719368 3.032405 2.501787 3.717434 1.401136 22 C 5.973021 4.409469 3.772006 2.451843 2.422367 23 C 6.318624 5.209009 4.268161 1.429696 2.800276 24 C 5.530908 4.941868 3.759078 2.453545 2.421995 25 C 4.147813 3.761086 2.481847 3.719767 1.400706 26 C 3.852813 6.226906 5.739600 10.265903 6.742980 27 C 4.873268 7.233879 6.554310 10.517427 7.367872 28 C 6.129268 8.526857 7.908902 11.856945 8.750584 29 C 6.570083 8.971614 8.541908 12.893603 9.534201 30 C 5.856129 8.187077 7.939988 12.698281 9.067135 31 C 4.508488 6.820158 6.580785 11.450710 7.731622 32 H 6.688240 7.830105 6.908268 8.609598 6.949290 33 H 5.700607 7.607657 7.159542 11.135652 7.986695 34 H 2.483573 4.219906 3.197905 7.076871 3.786556 35 H 2.118839 4.259063 4.327730 9.790437 5.694069 36 H 3.491335 1.080405 2.212016 6.608885 2.937776 37 H 4.828000 2.745155 2.728108 4.583871 2.160443 38 H 6.864540 5.076616 4.648554 2.669485 3.407046 39 H 6.172330 5.881503 4.629475 2.673069 3.406294 40 H 3.761100 4.026044 2.677749 4.596290 2.148629 41 H 4.897222 7.141808 6.285992 9.762273 6.913228 42 H 7.636865 10.040841 9.621073 13.913808 10.607336 43 H 6.495069 8.737023 8.632652 13.583357 9.834442 44 H 3.382176 5.117586 4.973297 9.810082 6.076499 45 H 2.537405 3.880267 3.478179 8.047731 4.408219 46 H 2.759059 4.803175 4.191032 8.565460 5.084144 47 H 2.698331 4.505285 4.412669 9.441564 5.595914 48 H 3.433156 5.713546 5.405749 10.231432 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410877 1.401174 0.000000 24 C 2.785722 2.423088 1.400168 0.000000 25 C 2.412440 2.786958 2.411581 1.385467 0.000000 26 C 8.012705 9.050763 9.006084 7.897768 6.689894 27 C 8.695247 9.599950 9.356593 8.136427 7.054951 28 C 10.079058 10.984800 10.719840 9.480456 8.422892 29 C 10.824744 11.830478 11.693728 10.510573 9.371495 30 C 10.292431 11.397936 11.423759 10.334776 9.106978 31 C 8.933912 10.063002 10.147878 9.108661 7.848881 32 H 7.726527 8.140602 7.832714 7.055754 6.582569 33 H 9.019497 9.958501 9.980555 9.054629 8.016919 34 H 5.113374 5.994171 5.829406 4.705948 3.525569 35 H 6.797146 8.064210 8.390557 7.529034 6.155318 36 H 2.933281 4.254337 5.276150 5.284549 4.287160 37 H 1.085477 2.134148 3.389806 3.870902 3.400434 38 H 2.148713 1.084825 2.155046 3.404403 3.871730 39 H 3.870547 3.404770 2.154411 1.084845 2.148783 40 H 3.393091 3.871266 3.396398 2.145426 1.084341 41 H 8.258630 9.048256 8.672551 7.399917 6.420381 42 H 11.903739 12.898471 12.733827 11.531264 10.414133 43 H 11.011728 12.169701 12.280206 11.238664 9.978269 44 H 7.040479 8.189225 8.495077 7.714916 6.486412 45 H 5.352442 6.446772 6.739695 6.015569 4.828422 46 H 6.441326 7.424549 7.300347 6.139624 4.911797 47 H 6.796772 7.949162 8.098966 7.127789 5.817718 48 H 7.831956 8.930461 8.926137 7.808673 6.529210 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407484 1.386396 0.000000 29 C 2.822857 2.428161 1.386437 0.000000 30 C 2.442117 2.787210 2.384871 1.390761 0.000000 31 C 1.395188 2.381234 2.725457 2.394190 1.384449 32 H 5.611068 5.559969 6.390549 7.185613 7.225679 33 H 3.025439 3.438874 3.827305 3.878917 3.505808 34 H 3.193700 3.607674 4.993550 5.873740 5.631540 35 H 2.749021 4.031497 4.988244 5.038162 4.081765 36 H 7.280633 8.309332 9.596975 10.010509 9.180891 37 H 8.314997 9.137519 10.506054 11.136484 10.479954 38 H 10.029800 10.623314 12.008943 12.824405 12.346193 39 H 8.121693 8.175675 9.467836 10.592272 10.558337 40 H 5.868414 6.119097 7.467189 8.466151 8.293056 41 H 2.144725 1.082707 2.149702 3.405256 3.869814 42 H 3.906608 3.402536 2.144768 1.084039 2.166071 43 H 3.408514 3.871002 3.383726 2.166650 1.084407 44 H 2.715359 3.948779 4.877136 4.928647 4.004498 45 H 3.453061 4.474084 5.692995 6.109557 5.407973 46 H 3.322097 3.669907 4.771057 5.480069 5.254044 47 H 4.008797 4.737808 5.665836 5.992659 5.434524 48 H 2.662450 3.192153 3.949889 4.272525 3.887415 31 32 33 34 35 31 C 0.000000 32 H 6.490625 0.000000 33 H 3.052330 4.158307 0.000000 34 H 4.430686 4.822142 4.808075 0.000000 35 H 2.807579 7.106718 4.793474 3.518972 0.000000 36 H 7.816859 8.631674 8.543790 5.258354 5.204836 37 H 9.100349 8.215446 9.227889 5.649317 6.812263 38 H 10.996959 8.904436 10.812939 7.019823 8.936701 39 H 9.407922 7.081361 9.301318 4.984575 8.066255 40 H 7.091773 6.215268 7.405768 2.731336 5.606451 41 H 3.368331 5.172571 3.973118 3.164572 4.516613 42 H 3.389501 7.965331 4.643342 6.927090 6.047254 43 H 2.133476 8.032099 4.069615 6.551264 4.550272 44 H 2.775177 5.156353 2.734525 3.611967 2.594840 45 H 4.087964 4.572823 3.812822 2.518366 3.038771 46 H 4.258806 7.272619 6.122133 2.676289 3.059560 47 H 4.440196 8.506924 6.783201 3.933717 2.523683 48 H 3.087014 7.800549 5.645074 3.769927 2.476770 36 37 38 39 40 36 H 0.000000 37 H 2.313629 0.000000 38 H 4.718804 2.461845 0.000000 39 H 6.299385 4.955671 4.297972 0.000000 40 H 4.754616 4.294945 4.956052 2.478386 0.000000 41 H 8.218152 8.812499 10.093424 7.335860 5.439381 42 H 11.075770 12.220423 13.896907 11.572315 9.489657 43 H 9.680694 11.114473 13.085783 11.515861 9.207487 44 H 6.009784 7.058889 9.000230 8.226167 6.039564 45 H 4.786838 5.462922 7.270944 6.585984 4.512251 46 H 5.816391 6.879802 8.452504 6.364684 4.026333 47 H 5.399199 6.986940 8.882919 7.543513 5.151773 48 H 6.713428 8.115280 9.923406 8.071463 5.684102 41 42 43 44 45 41 H 0.000000 42 H 4.288379 0.000000 43 H 4.953646 2.529246 0.000000 44 H 4.433310 5.925595 4.483966 0.000000 45 H 4.548352 7.165883 6.054871 1.776228 0.000000 46 H 3.505613 6.442935 6.090383 4.754871 4.373870 47 H 4.904048 6.914614 6.016946 4.936878 4.823135 48 H 3.546432 5.176314 4.590470 4.427842 4.729106 46 47 48 46 H 0.000000 47 H 1.778303 0.000000 48 H 1.773258 1.774431 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340555 0.0735347 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5049458455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4675305829 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000038 -0.000040 0.000034 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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005621 -0.000002202 0.000004335 2 9 0.000008010 -0.000002750 0.000001348 3 9 0.000004360 -0.000001048 -0.000001891 4 8 0.000018166 0.000001182 -0.000000498 5 7 0.000023127 0.000015429 0.000001516 6 7 0.000011719 -0.000020765 0.000021129 7 7 -0.000007536 0.000005937 -0.000001451 8 7 0.000000601 -0.000004577 -0.000003129 9 7 0.000003477 0.000000902 -0.000000838 10 6 -0.000026915 -0.000001916 -0.000004451 11 6 0.000000601 0.000000727 -0.000013006 12 6 0.000002072 0.000003944 -0.000005373 13 6 -0.000011796 -0.000007280 -0.000004512 14 6 -0.000000676 -0.000006057 -0.000000078 15 6 -0.000000693 -0.000003901 0.000001762 16 6 0.000001470 0.000007410 -0.000006365 17 6 0.000017687 -0.000001661 -0.000013748 18 6 -0.000008266 -0.000001249 0.000014252 19 6 -0.000001119 -0.000005584 0.000010877 20 6 -0.000001279 0.000004053 -0.000001557 21 6 0.000000921 -0.000003209 -0.000007518 22 6 -0.000006219 0.000004118 0.000002681 23 6 0.000000247 0.000002468 -0.000005429 24 6 0.000000355 0.000001581 -0.000005972 25 6 -0.000005614 0.000004455 -0.000003477 26 6 -0.000006627 0.000011530 -0.000003892 27 6 0.000004017 -0.000003972 0.000008619 28 6 0.000003387 -0.000000817 -0.000000471 29 6 -0.000006504 0.000004453 -0.000000264 30 6 -0.000002094 -0.000001094 0.000005378 31 6 -0.000007643 0.000000117 -0.000003099 32 1 -0.000002206 -0.000000885 0.000001132 33 1 -0.000000489 0.000001633 -0.000001097 34 1 -0.000002378 -0.000002422 0.000009151 35 1 -0.000001999 0.000002844 -0.000001010 36 1 -0.000001770 -0.000001733 0.000000844 37 1 0.000000029 -0.000001337 0.000000160 38 1 0.000000290 -0.000000875 0.000001334 39 1 0.000002091 -0.000000974 0.000000069 40 1 0.000000350 -0.000002185 0.000004147 41 1 -0.000000081 0.000002458 -0.000000727 42 1 0.000002652 0.000000601 -0.000001662 43 1 0.000001814 -0.000001111 0.000000740 44 1 -0.000004248 0.000001211 -0.000002533 45 1 0.000001224 -0.000003576 0.000004006 46 1 -0.000002676 0.000002638 -0.000000932 47 1 0.000004338 0.000003059 -0.000001718 48 1 0.000001444 0.000000430 0.000003220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026915 RMS 0.000006310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023623 RMS 0.000004009 Search for a local minimum. Step number 124 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 5.63D-09 DEPred=-2.58D-09 R=-2.18D+00 Trust test=-2.18D+00 RLast= 8.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00001 0.00220 0.00229 0.00260 Eigenvalues --- 0.00424 0.00746 0.00805 0.01189 0.01356 Eigenvalues --- 0.01454 0.01682 0.01750 0.01855 0.01938 Eigenvalues --- 0.01949 0.01994 0.02028 0.02127 0.02140 Eigenvalues --- 0.02159 0.02179 0.02198 0.02204 0.02223 Eigenvalues --- 0.02241 0.02255 0.02295 0.02339 0.02399 Eigenvalues --- 0.02597 0.02924 0.03278 0.03982 0.04255 Eigenvalues --- 0.04323 0.04543 0.04985 0.05167 0.05217 Eigenvalues --- 0.05431 0.05552 0.05660 0.05881 0.06955 Eigenvalues --- 0.07104 0.07909 0.08218 0.09134 0.09370 Eigenvalues --- 0.11685 0.13209 0.13541 0.13929 0.14400 Eigenvalues --- 0.15049 0.15295 0.15403 0.15599 0.15796 Eigenvalues --- 0.15843 0.15918 0.15973 0.16854 0.17023 Eigenvalues --- 0.17442 0.17451 0.18897 0.19168 0.19450 Eigenvalues --- 0.20251 0.20992 0.21750 0.22174 0.22247 Eigenvalues --- 0.22468 0.22550 0.23139 0.23646 0.23761 Eigenvalues --- 0.24188 0.24786 0.24878 0.25578 0.26792 Eigenvalues --- 0.27271 0.27591 0.28418 0.29448 0.29783 Eigenvalues --- 0.30025 0.30967 0.32448 0.33064 0.33770 Eigenvalues --- 0.33886 0.34240 0.34365 0.34641 0.34970 Eigenvalues --- 0.35255 0.35313 0.35476 0.35580 0.35607 Eigenvalues --- 0.35808 0.36083 0.36298 0.36457 0.36775 Eigenvalues --- 0.37719 0.38360 0.39532 0.39888 0.40799 Eigenvalues --- 0.41564 0.43180 0.43721 0.44524 0.44860 Eigenvalues --- 0.45351 0.45804 0.46097 0.47103 0.47716 Eigenvalues --- 0.47987 0.48300 0.48479 0.49187 0.50764 Eigenvalues --- 0.51646 0.52246 0.52861 0.55172 0.57177 Eigenvalues --- 0.58458 0.64346 1.23839 Eigenvalue 1 is 4.57D-07 Eigenvector: D65 D67 D63 D15 D66 1 -0.28383 -0.26651 -0.24881 0.20213 -0.20059 D16 D68 D14 D59 D57 1 0.19302 -0.18327 0.17741 0.17085 0.16797 Eigenvalue 2 is 1.30D-05 Eigenvector: D66 D64 D65 D63 D68 1 -0.31653 -0.31053 -0.30019 -0.29419 -0.28823 D67 D6 D7 D5 D15 1 -0.27188 0.22235 0.21470 0.19798 -0.16202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.13806254D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34265 0.65735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00128290 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 0.00000 -0.00001 -0.00005 -0.00005 3.28320 R2 3.24202 -0.00000 -0.00001 0.00000 -0.00001 3.24201 R3 2.56034 -0.00001 -0.00001 -0.00003 -0.00005 2.56029 R4 2.52869 0.00000 0.00001 0.00004 0.00004 2.52874 R5 2.64236 0.00002 0.00002 0.00005 0.00007 2.64243 R6 1.83997 0.00001 0.00001 -0.00002 -0.00001 1.83996 R7 2.54704 0.00001 0.00000 0.00002 0.00002 2.54706 R8 2.54725 0.00000 0.00001 -0.00001 -0.00000 2.54724 R9 2.71967 0.00000 0.00000 0.00002 0.00002 2.71969 R10 2.49546 -0.00001 -0.00001 0.00002 0.00001 2.49547 R11 2.56540 0.00001 0.00001 0.00003 0.00004 2.56544 R12 2.48962 -0.00001 -0.00001 -0.00002 -0.00003 2.48959 R13 2.46128 0.00000 0.00001 -0.00001 -0.00000 2.46128 R14 2.60126 0.00000 0.00000 0.00000 0.00001 2.60127 R15 2.19526 0.00000 -0.00000 0.00002 0.00002 2.19527 R16 2.04341 -0.00000 0.00000 0.00004 0.00004 2.04346 R17 2.04370 0.00000 0.00000 -0.00003 -0.00003 2.04367 R18 2.93210 -0.00000 -0.00001 0.00002 0.00001 2.93212 R19 2.06356 0.00000 0.00001 0.00001 0.00002 2.06358 R20 2.06301 0.00000 0.00000 0.00001 0.00002 2.06303 R21 2.95280 0.00000 -0.00001 -0.00009 -0.00009 2.95270 R22 2.87474 -0.00000 -0.00000 -0.00011 -0.00011 2.87463 R23 2.89425 -0.00000 -0.00001 0.00002 0.00001 2.89426 R24 2.83685 -0.00001 -0.00002 0.00002 0.00000 2.83685 R25 2.06721 0.00000 -0.00000 0.00002 0.00002 2.06722 R26 2.06374 -0.00000 -0.00001 -0.00003 -0.00004 2.06370 R27 2.06577 -0.00001 -0.00001 -0.00007 -0.00008 2.06569 R28 2.06537 -0.00000 -0.00000 -0.00003 -0.00003 2.06534 R29 2.59100 -0.00001 -0.00002 0.00001 -0.00001 2.59099 R30 2.04167 0.00000 0.00001 0.00005 0.00006 2.04173 R31 2.77413 -0.00001 -0.00002 -0.00001 -0.00003 2.77410 R32 2.70173 0.00001 0.00001 0.00003 0.00004 2.70178 R33 2.64776 -0.00000 -0.00001 0.00008 0.00008 2.64784 R34 2.64695 -0.00000 -0.00000 -0.00006 -0.00006 2.64689 R35 2.61628 -0.00000 -0.00000 0.00005 0.00005 2.61633 R36 2.05125 -0.00000 -0.00000 0.00006 0.00006 2.05131 R37 2.64783 0.00000 0.00001 0.00002 0.00002 2.64786 R38 2.05002 0.00000 0.00000 0.00003 0.00003 2.05005 R39 2.64593 0.00001 0.00000 -0.00003 -0.00002 2.64591 R40 2.61815 0.00000 0.00001 -0.00010 -0.00010 2.61806 R41 2.05006 0.00000 0.00000 -0.00007 -0.00006 2.05000 R42 2.04911 -0.00000 -0.00001 -0.00008 -0.00008 2.04902 R43 2.63422 0.00000 0.00000 -0.00002 -0.00002 2.63420 R44 2.63652 -0.00001 -0.00000 -0.00010 -0.00010 2.63642 R45 2.61991 0.00000 0.00000 0.00004 0.00004 2.61995 R46 2.04602 -0.00000 -0.00001 0.00004 0.00004 2.04605 R47 2.61999 0.00001 0.00001 0.00003 0.00004 2.62003 R48 2.62816 0.00000 0.00000 0.00001 0.00001 2.62817 R49 2.04854 0.00000 0.00000 0.00001 0.00001 2.04855 R50 2.61623 -0.00001 -0.00001 -0.00005 -0.00005 2.61618 R51 2.04923 -0.00000 -0.00000 -0.00002 -0.00002 2.04921 A1 1.56257 -0.00000 -0.00001 -0.00000 -0.00001 1.56256 A2 1.86342 -0.00000 -0.00002 -0.00017 -0.00019 1.86323 A3 1.91549 0.00002 0.00004 0.00004 0.00008 1.91557 A4 2.10023 -0.00001 -0.00001 0.00005 0.00004 2.10027 A5 2.26393 -0.00001 -0.00002 -0.00011 -0.00013 2.26380 A6 1.78357 -0.00002 -0.00004 -0.00002 -0.00007 1.78351 A7 1.78417 -0.00000 -0.00001 0.00004 0.00003 1.78421 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96239 A9 2.01400 0.00002 0.00003 -0.00003 0.00001 2.01401 A10 2.12032 -0.00001 -0.00002 0.00000 -0.00002 2.12030 A11 2.14884 -0.00001 -0.00001 0.00002 0.00001 2.14885 A12 1.92747 -0.00001 -0.00002 -0.00004 -0.00006 1.92741 A13 2.14415 0.00001 0.00002 0.00001 0.00002 2.14418 A14 2.21156 0.00000 0.00000 0.00003 0.00004 2.21159 A15 1.95208 0.00000 0.00000 -0.00004 -0.00003 1.95205 A16 1.91234 0.00000 0.00001 -0.00009 -0.00007 1.91226 A17 1.85492 -0.00000 -0.00000 0.00007 0.00007 1.85499 A18 1.92671 -0.00000 -0.00002 0.00008 0.00006 1.92677 A19 1.91592 -0.00000 -0.00001 -0.00004 -0.00004 1.91588 A20 1.89997 0.00000 0.00001 0.00001 0.00002 1.90000 A21 1.92014 -0.00001 -0.00003 -0.00003 -0.00005 1.92008 A22 1.92677 0.00000 0.00001 0.00003 0.00005 1.92682 A23 1.86844 0.00000 0.00003 -0.00009 -0.00005 1.86839 A24 1.91609 0.00000 0.00001 0.00008 0.00009 1.91618 A25 1.90546 -0.00000 -0.00003 0.00000 -0.00003 1.90543 A26 1.92635 -0.00000 -0.00000 -0.00000 -0.00001 1.92634 A27 1.93709 0.00000 0.00001 -0.00006 -0.00005 1.93704 A28 1.92198 -0.00000 0.00001 0.00010 0.00011 1.92209 A29 1.88712 -0.00000 -0.00000 0.00000 -0.00000 1.88712 A30 1.91513 0.00000 -0.00000 -0.00002 -0.00002 1.91511 A31 1.90900 0.00000 -0.00001 -0.00004 -0.00004 1.90895 A32 1.89274 0.00000 -0.00001 0.00002 0.00001 1.89276 A33 1.91514 0.00000 0.00001 0.00004 0.00005 1.91519 A34 1.93201 0.00000 0.00001 -0.00007 -0.00006 1.93195 A35 1.92709 -0.00000 -0.00002 0.00003 0.00001 1.92709 A36 1.90125 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-0.00006 2.09207 A55 2.10266 0.00000 0.00000 0.00001 0.00001 2.10267 A56 2.08835 -0.00000 -0.00000 0.00005 0.00005 2.08840 A57 2.09467 -0.00000 -0.00001 -0.00007 -0.00008 2.09460 A58 2.09831 0.00000 0.00001 0.00005 0.00005 2.09837 A59 2.09020 -0.00000 -0.00000 0.00002 0.00002 2.09022 A60 2.09316 -0.00000 -0.00000 0.00004 0.00003 2.09319 A61 2.08876 -0.00000 -0.00000 -0.00006 -0.00006 2.08871 A62 2.10126 0.00000 0.00001 0.00002 0.00002 2.10129 A63 2.10752 0.00000 0.00000 0.00001 0.00001 2.10753 A64 2.07925 0.00000 0.00001 -0.00005 -0.00004 2.07921 A65 2.09640 -0.00000 -0.00001 0.00004 0.00003 2.09643 A66 2.09860 0.00000 -0.00000 -0.00001 -0.00001 2.09859 A67 2.13780 -0.00001 -0.00002 -0.00002 -0.00004 2.13776 A68 2.04628 0.00001 0.00002 0.00004 0.00006 2.04633 A69 2.09384 -0.00000 -0.00001 -0.00002 -0.00004 2.09380 A70 2.08493 0.00000 0.00001 0.00005 0.00006 2.08499 A71 2.10435 0.00000 0.00000 -0.00003 -0.00002 2.10433 A72 2.07358 0.00000 0.00000 0.00000 0.00001 2.07358 A73 2.07585 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3.13834 -0.00000 -0.00000 0.00001 0.00000 3.13835 D117 -0.00045 -0.00000 -0.00001 0.00003 0.00002 -0.00042 D118 3.14122 -0.00000 -0.00002 0.00009 0.00007 3.14130 D119 -3.13982 0.00000 0.00001 -0.00009 -0.00008 -3.13990 D120 0.00185 -0.00000 0.00000 -0.00003 -0.00003 0.00182 D121 3.13384 -0.00000 -0.00003 0.00016 0.00012 3.13397 D122 0.00102 0.00000 -0.00001 0.00012 0.00011 0.00113 D123 -0.00783 -0.00000 -0.00002 0.00010 0.00008 -0.00775 D124 -3.14065 0.00000 0.00000 0.00006 0.00006 -3.14058 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005456 0.000006 NO RMS Displacement 0.001283 0.000004 NO Predicted change in Energy=-9.222954D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989865 7.931177 6.654410 2 9 0 -2.048035 10.787160 2.832963 3 9 0 2.368439 9.509924 -0.034100 4 8 0 1.063314 8.401260 4.431764 5 7 0 1.116851 11.122087 5.115104 6 7 0 2.083480 10.825185 6.006261 7 7 0 2.797015 12.408564 4.554286 8 7 0 -0.503957 7.371479 6.474020 9 7 0 3.790233 4.337956 11.994209 10 6 0 3.065157 11.623917 5.629197 11 6 0 1.562656 12.058993 4.254630 12 6 0 -0.123927 10.392876 5.118585 13 6 0 -0.076146 9.167594 4.167854 14 6 0 -1.366508 8.305618 4.350559 15 6 0 -1.345716 7.084403 3.426477 16 6 0 -1.491330 7.858686 5.778238 17 6 0 -2.204831 7.260535 8.024534 18 6 0 -0.880017 7.033155 7.754238 19 6 0 3.001737 4.799712 11.276870 20 6 0 0.115662 6.469182 8.673778 21 6 0 -0.120327 6.404441 10.053421 22 6 0 0.820149 5.856505 10.909056 23 6 0 2.028203 5.365834 10.396054 24 6 0 2.278549 5.435923 9.020245 25 6 0 1.329481 5.982708 8.171910 26 6 0 0.036541 9.654226 2.731012 27 6 0 1.163263 9.344138 1.971102 28 6 0 1.277229 9.822181 0.674707 29 6 0 0.300760 10.613480 0.089370 30 6 0 -0.827950 10.931003 0.837314 31 6 0 -0.939317 10.450411 2.130856 32 1 0 4.009694 11.645080 6.155240 33 1 0 0.959639 12.446027 3.444603 34 1 0 0.944724 8.018338 5.319081 35 1 0 -2.230581 8.930581 4.106684 36 1 0 -2.752311 7.050572 8.932019 37 1 0 -1.040190 6.804865 10.467953 38 1 0 0.633098 5.812544 11.976743 39 1 0 3.215921 5.059122 8.625060 40 1 0 1.517873 6.033381 7.105308 41 1 0 1.948829 8.739072 2.405932 42 1 0 0.429042 10.969909 -0.926336 43 1 0 -1.624449 11.546022 0.433262 44 1 0 -0.941259 11.060537 4.838122 45 1 0 -0.278928 10.057402 6.145841 46 1 0 -0.450208 6.490303 3.620661 47 1 0 -2.227982 6.460382 3.591119 48 1 0 -1.333066 7.398562 2.379748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862832 0.000000 3 F 8.714357 5.418175 0.000000 4 O 4.646439 4.234286 4.782930 0.000000 5 N 5.423696 3.916229 5.538938 2.805836 0.000000 6 N 5.876582 5.209672 6.188463 3.065158 1.347844 7 N 7.612193 5.391328 5.444178 4.367976 2.189176 8 N 2.554514 5.225739 7.428272 2.772652 4.305895 9 N 9.348498 12.633528 13.170078 9.007614 10.024644 10 C 7.165939 5.887599 6.085007 3.978283 2.076542 11 C 6.597216 4.083600 5.053736 3.695907 1.347944 12 C 4.078274 3.013589 5.791516 2.418222 1.439198 13 C 4.025102 2.879805 4.873356 1.398315 2.478017 14 C 2.843101 2.987579 5.884336 2.433059 3.831983 15 C 3.720188 3.815222 5.626161 2.923721 5.021811 16 C 1.737394 4.190528 7.169914 2.938297 4.229909 17 C 1.715599 6.278064 9.534995 4.988991 5.865999 18 C 2.543132 6.298870 8.794603 4.084982 5.260406 19 C 8.189780 11.517347 12.268871 7.973965 9.027324 20 C 3.982408 7.579027 9.494643 4.756644 5.942732 21 C 4.703025 8.663677 10.844171 6.082049 6.940732 22 C 6.076387 9.887422 11.640331 6.963492 7.834811 23 C 6.764753 10.159077 11.228417 6.761478 7.864696 24 C 6.291236 9.254055 9.929085 5.596801 6.995150 25 C 4.975549 7.936922 8.992178 4.461942 5.983518 26 C 5.246054 2.374740 3.620002 2.348774 3.000930 27 C 6.417032 3.624577 2.345371 2.637018 3.612202 28 C 7.585568 4.080029 1.338151 4.022469 4.629536 29 C 7.818102 3.615842 2.346993 4.932727 5.116902 30 C 6.892854 2.343483 3.604959 4.785033 4.703004 31 C 5.569006 1.354847 4.063594 3.674742 3.685745 32 H 7.939526 6.962014 6.749855 4.708916 3.118325 33 H 6.803331 3.488847 4.765164 4.164777 2.137313 34 H 4.155923 4.775329 5.736578 0.973666 3.115203 35 H 2.840111 2.258888 6.215521 3.351955 4.126125 36 H 2.453446 7.187250 10.614224 6.052739 6.790911 37 H 4.428648 8.669919 11.367902 6.588535 7.207234 38 H 6.778030 10.749139 12.686306 7.988320 8.689497 39 H 7.116456 9.698869 9.772866 5.778178 7.313374 40 H 4.911684 7.318951 7.986298 3.600183 5.478746 41 H 6.564523 4.511313 2.593075 2.236571 3.702778 42 H 8.853843 4.505734 2.586291 5.975742 6.082371 43 H 7.323534 2.552227 4.506359 5.753400 5.441882 44 H 4.157954 2.306589 6.090734 3.354875 2.077576 45 H 3.482621 3.825892 6.745365 2.735412 2.035724 46 H 4.210654 4.651505 5.515447 2.569123 5.112969 47 H 3.482450 4.396384 6.600682 3.912330 5.936492 48 H 4.615344 3.492733 4.897514 3.310409 5.229617 6 7 8 9 10 6 N 0.000000 7 N 2.263725 0.000000 8 N 4.340705 6.320919 0.000000 9 N 8.991811 11.021508 7.623307 0.000000 10 C 1.320545 1.357573 5.615651 9.701770 0.000000 11 C 2.204938 1.317435 5.582954 11.156953 2.082363 12 C 2.418162 3.593513 3.333237 9.962776 3.456364 13 C 3.285017 4.348364 2.954227 9.976278 4.246980 14 C 4.581701 5.848982 2.475014 10.037913 5.682049 15 C 5.692813 6.839654 3.174664 10.359874 6.701863 16 C 4.650955 6.370977 1.302455 8.884185 5.912762 17 C 5.930411 7.972659 2.304208 7.761480 7.249106 18 C 5.120277 7.256395 1.376532 6.859496 6.415240 19 C 8.057844 10.155278 6.478521 1.161689 8.858330 20 C 5.473822 7.709483 2.457031 5.391647 6.673852 21 C 6.385863 8.648749 3.727526 4.830062 7.547450 22 C 7.093743 9.339196 4.870107 3.507841 8.135110 23 C 7.005559 9.182449 5.081023 2.591406 7.934848 24 C 6.177888 8.296464 4.239337 3.512148 7.099946 25 C 5.357997 7.518808 2.858847 4.834303 6.426601 26 C 4.035884 4.304756 4.417372 11.320766 4.631595 27 C 4.395771 4.328128 5.191077 11.507628 4.711289 28 C 5.484663 4.904106 6.542981 12.826654 5.566858 29 C 6.183245 5.421171 7.205686 13.902655 6.273162 30 C 5.933433 5.398095 6.674401 13.757622 6.212773 31 C 4.929151 4.864931 5.341576 12.530622 5.445303 32 H 2.098743 2.148617 6.224013 9.356056 1.081351 33 H 3.232992 2.146799 6.088557 12.118120 3.143488 34 H 3.106022 4.825969 1.962394 8.136305 4.194355 35 H 5.080260 6.129717 3.319082 10.934141 6.133266 36 H 6.796516 8.869477 3.346615 7.716228 8.103521 37 H 6.769563 9.005389 4.069410 5.634544 7.968105 38 H 7.929492 10.162819 5.831221 3.484569 8.943060 39 H 6.433352 8.411955 4.879699 3.493004 7.217650 40 H 4.948657 6.984761 2.505360 5.651499 5.985574 41 H 4.163216 4.335899 4.943259 10.709606 4.467433 42 H 7.128745 6.141192 8.281574 14.907075 7.095903 43 H 6.732507 6.105420 7.427858 14.660507 6.999729 44 H 3.250997 3.984021 4.059131 10.899068 4.122447 45 H 2.487961 4.185981 2.715239 9.136385 3.728780 46 H 5.558945 6.814831 2.986807 9.629654 6.538043 47 H 6.593416 7.845965 3.480443 10.551565 7.670280 48 H 6.046993 6.847357 4.177466 11.316066 6.910637 11 12 13 14 15 11 C 0.000000 12 C 2.523277 0.000000 13 C 3.324664 1.551609 0.000000 14 C 4.762041 2.547649 1.562504 0.000000 15 C 5.821599 3.911776 2.549731 1.531576 0.000000 16 C 5.412097 2.954158 2.511837 1.501198 2.480222 17 C 7.171565 4.752501 4.800225 3.910636 4.680944 18 C 6.593402 4.336595 4.250199 3.666178 4.353047 19 C 10.201960 8.886942 8.893248 8.907677 9.260066 20 C 7.271084 5.300205 5.255623 4.925398 5.481632 21 C 8.272386 6.345095 6.502067 6.139224 6.773501 22 C 9.127079 7.416164 7.563760 7.334405 7.885917 23 C 9.095725 7.599638 7.594218 7.530896 7.931697 24 C 8.190767 6.750276 6.558632 6.582367 6.866078 25 C 7.233304 5.557406 5.305822 5.221780 5.557836 26 C 3.230069 2.504368 1.521191 2.531842 2.999716 27 C 3.569937 3.558561 2.528442 3.624925 3.676887 28 C 4.230915 4.694357 3.802918 4.775061 4.684817 29 C 4.585988 5.051934 4.343579 5.124817 5.128504 30 C 4.320348 4.372014 3.842826 4.418776 4.665638 31 C 3.654836 3.097531 2.557351 3.116041 3.629573 32 H 3.125963 4.441790 5.175107 6.581218 7.544955 33 H 1.081465 2.862126 3.513412 4.834739 5.836266 34 H 4.223955 2.611637 1.920492 2.522372 3.114531 35 H 4.919095 2.756853 2.168295 1.093927 2.157322 36 H 8.098221 5.711538 5.860111 4.948268 5.682485 37 H 8.543187 6.506081 6.797288 6.307238 7.053643 38 H 9.975633 8.281718 8.528666 8.268768 8.867942 39 H 8.416184 7.204088 6.898111 7.057603 7.206634 40 H 6.666062 5.064363 4.581793 4.590355 4.778974 41 H 3.819515 3.793399 2.718184 3.867935 3.825372 42 H 5.414203 6.097525 5.427184 6.178032 6.098681 43 H 5.002362 5.053074 4.690558 5.090380 5.379876 44 H 2.758073 1.091999 2.186530 2.829864 4.238628 45 H 3.312775 1.091707 2.178374 2.733974 4.167937 46 H 5.955153 4.192888 2.758120 2.160492 1.092062 47 H 6.793647 4.714309 3.505998 2.173427 1.093116 48 H 5.798276 4.234284 2.811875 2.169785 1.092931 16 17 18 19 20 16 C 0.000000 17 C 2.431608 0.000000 18 C 2.227056 1.371093 0.000000 19 C 7.731748 6.613750 5.697826 0.000000 20 C 3.591281 2.536227 1.467991 4.229970 0.000000 21 C 4.719287 3.032233 2.501731 3.717427 1.401177 22 C 5.973019 4.409339 3.771995 2.451820 2.422425 23 C 6.318674 5.208894 4.268125 1.429720 2.800254 24 C 5.531038 4.941796 3.759051 2.453593 2.421930 25 C 4.148004 3.761107 2.481888 3.719771 1.400674 26 C 3.852783 6.226948 5.739589 10.265981 6.742939 27 C 4.873163 7.233914 6.554410 10.518037 7.368087 28 C 6.129133 8.526825 7.908991 11.857697 8.750828 29 C 6.569909 8.971459 8.541848 12.894004 9.534230 30 C 5.855931 8.186835 7.939758 12.698171 9.066886 31 C 4.508343 6.819992 6.580546 11.450410 7.731300 32 H 6.688810 7.831911 6.909119 8.608492 6.949565 33 H 5.700596 7.607823 7.159362 11.134662 7.986191 34 H 2.484085 4.220598 3.198477 7.077154 3.786981 35 H 2.118854 4.259022 4.327689 9.790444 5.694005 36 H 3.491339 1.080438 2.212003 6.608613 2.937681 37 H 4.827783 2.744871 2.728007 4.583902 2.160495 38 H 6.864500 5.076463 4.648544 2.669476 3.407124 39 H 6.172534 5.881446 4.629455 2.673062 3.406208 40 H 3.761404 4.026091 2.677785 4.596272 2.148538 41 H 4.897165 7.141965 6.286247 9.763233 6.913668 42 H 7.636678 10.040659 9.621020 13.914321 10.607401 43 H 6.494839 8.736685 8.632313 13.583008 9.834043 44 H 3.382047 5.117603 4.972654 9.808293 6.075350 45 H 2.537597 3.880858 3.477688 8.045715 4.406982 46 H 2.758904 4.802714 4.191167 8.566886 5.084746 47 H 2.698408 4.505103 4.413234 9.443440 5.596979 48 H 3.433147 5.713374 5.405915 10.232464 6.525134 21 22 23 24 25 21 C 0.000000 22 C 1.384500 0.000000 23 C 2.410867 1.401186 0.000000 24 C 2.785693 2.423102 1.400156 0.000000 25 C 2.412445 2.786990 2.411548 1.385416 0.000000 26 C 8.012701 9.050808 9.006103 7.897793 6.689925 27 C 8.695591 9.600434 9.357074 8.136856 7.055271 28 C 10.079405 10.985327 10.720429 9.481029 8.423321 29 C 10.824770 11.830646 11.693998 10.510913 9.371754 30 C 10.292090 11.397664 11.423582 10.334728 9.106943 31 C 8.933513 10.062628 10.147542 9.108427 7.848703 32 H 7.727689 8.141226 7.831969 7.053988 6.581258 33 H 9.019067 9.957877 9.979661 9.053666 8.016152 34 H 5.113998 5.994736 5.829696 4.706014 3.525685 35 H 6.796928 8.064066 8.390520 7.529141 6.155490 36 H 2.932980 4.254050 5.275893 5.284356 4.287088 37 H 1.085506 2.134202 3.389839 3.870902 3.400456 38 H 2.148757 1.084840 2.155098 3.404443 3.871778 39 H 3.870485 3.404729 2.154337 1.084812 2.148724 40 H 3.393045 3.871253 3.396331 2.145360 1.084296 41 H 8.259298 9.049101 8.673355 7.400585 6.420875 42 H 11.903797 12.898696 12.734186 11.531702 10.414463 43 H 11.011162 12.169179 12.279813 11.238460 9.978117 44 H 7.039354 8.187841 8.493406 7.713209 6.484963 45 H 5.351491 6.445442 6.737802 6.013398 4.826496 46 H 6.441785 7.425375 7.301568 6.141118 4.913126 47 H 6.797551 7.950344 8.100635 7.129779 5.819567 48 H 7.832259 8.931034 8.926997 7.809732 6.530156 26 27 28 29 30 26 C 0.000000 27 C 1.393959 0.000000 28 C 2.407470 1.386418 0.000000 29 C 2.822810 2.428180 1.386458 0.000000 30 C 2.442048 2.787211 2.384891 1.390765 0.000000 31 C 1.395133 2.381219 2.725458 2.394170 1.384421 32 H 5.610239 5.559093 6.389489 7.184370 7.224475 33 H 3.025802 3.440113 3.828544 3.879425 3.505528 34 H 3.193591 3.607557 4.993458 5.873613 5.631361 35 H 2.748813 4.031118 4.987800 5.037723 4.081402 36 H 7.280740 8.309424 9.596990 10.010394 9.180694 37 H 8.314954 9.137811 10.506298 11.136368 10.479468 38 H 10.029852 10.623845 12.009502 12.824550 12.345856 39 H 8.121776 8.176180 9.468547 10.592784 10.558450 40 H 5.868503 6.119390 7.467634 8.466526 8.293210 41 H 2.144768 1.082726 2.149723 3.405290 3.869835 42 H 3.906569 3.402552 2.144770 1.084046 2.166104 43 H 3.408436 3.870992 3.383734 2.166639 1.084397 44 H 2.715458 3.949030 4.877421 4.928805 4.004507 45 H 3.452988 4.474048 5.693002 6.109510 5.407870 46 H 3.322470 3.669974 4.771174 5.480380 5.254477 47 H 4.008552 4.737199 5.665127 5.992079 5.434150 48 H 2.662184 3.191225 3.949017 4.272109 3.887465 31 32 33 34 35 31 C 0.000000 32 H 6.489655 0.000000 33 H 3.051959 4.158354 0.000000 34 H 4.430505 4.821458 4.808151 0.000000 35 H 2.807337 7.106766 4.793143 3.519184 0.000000 36 H 7.816755 8.633928 8.544076 5.259083 5.204852 37 H 9.099856 8.217573 9.227647 5.650070 6.811860 38 H 10.996536 8.905604 10.812361 7.020478 8.936478 39 H 9.407800 7.078484 9.300232 4.984455 8.066493 40 H 7.091764 6.213129 7.405027 2.731147 5.606819 41 H 3.368343 5.171979 3.974777 3.164510 4.516270 42 H 3.389500 7.964022 4.643874 6.926971 6.046797 43 H 2.133446 8.030841 4.068869 6.551063 4.549940 44 H 2.775167 5.156397 2.734025 3.611541 2.595008 45 H 4.087870 4.573084 3.812646 2.517666 3.039216 46 H 4.259249 7.272313 6.122852 2.676818 3.059559 47 H 4.439973 8.506728 6.783093 3.934355 2.523430 48 H 3.087194 7.799509 5.645114 3.769898 2.476878 36 37 38 39 40 36 H 0.000000 37 H 2.313185 0.000000 38 H 4.718480 2.461918 0.000000 39 H 6.299198 4.955639 4.297954 0.000000 40 H 4.754579 4.294910 4.956055 2.478345 0.000000 41 H 8.218367 8.813148 10.094362 7.336560 5.439727 42 H 11.075620 12.220313 13.897105 11.572955 9.490109 43 H 9.680393 11.113728 13.085153 11.515842 9.207583 44 H 6.009968 7.058012 8.998886 8.224356 6.038192 45 H 4.787633 5.462524 7.269803 6.583563 4.510191 46 H 5.815849 6.879857 8.453225 6.366537 4.028012 47 H 5.398931 6.987157 8.883928 7.545872 5.153958 48 H 6.713241 8.115252 9.923889 8.072806 5.685287 41 42 43 44 45 41 H 0.000000 42 H 4.288402 0.000000 43 H 4.953656 2.529276 0.000000 44 H 4.433661 5.925784 4.483886 0.000000 45 H 4.548387 7.165862 6.054748 1.776257 0.000000 46 H 3.505411 6.443224 6.090866 4.755037 4.373793 47 H 4.903351 6.913973 6.016648 4.936811 4.823274 48 H 3.545206 5.175880 4.590766 4.427999 4.729069 46 47 48 46 H 0.000000 47 H 1.778272 0.000000 48 H 1.773200 1.774395 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340812 0.0735409 0.0657668 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5367185757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4993019688 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000823 -0.000568 0.000611 Rot= 1.000000 0.000020 0.000008 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755046 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018041 -0.000015851 0.000014446 2 9 -0.000015070 0.000012705 0.000003730 3 9 -0.000015018 0.000006535 0.000009851 4 8 -0.000014950 -0.000000708 0.000025892 5 7 -0.000016048 -0.000003370 0.000004942 6 7 0.000003573 0.000009146 -0.000004203 7 7 0.000015150 0.000021942 0.000018921 8 7 0.000009884 -0.000012342 -0.000010414 9 7 -0.000014114 -0.000004680 -0.000017115 10 6 -0.000008647 -0.000006066 -0.000014638 11 6 0.000024374 -0.000026783 0.000013687 12 6 0.000002604 0.000003052 0.000009268 13 6 0.000020601 0.000011415 0.000012305 14 6 0.000000058 -0.000018652 -0.000008162 15 6 0.000002876 0.000011963 0.000003819 16 6 0.000018540 0.000024921 -0.000008980 17 6 0.000002662 -0.000000623 0.000019985 18 6 -0.000012694 0.000007148 -0.000004269 19 6 0.000012825 0.000018091 0.000015527 20 6 -0.000031982 0.000005227 0.000053637 21 6 0.000010370 0.000000132 -0.000008623 22 6 -0.000022678 0.000008662 -0.000019642 23 6 -0.000004979 -0.000010900 0.000026246 24 6 0.000023038 -0.000013719 0.000026683 25 6 -0.000034664 0.000011330 -0.000018313 26 6 0.000012442 -0.000025166 -0.000008754 27 6 0.000024398 -0.000000447 -0.000020879 28 6 0.000001570 0.000001828 0.000005467 29 6 0.000010578 -0.000011032 -0.000000001 30 6 0.000003938 0.000005694 -0.000021730 31 6 -0.000014886 0.000009512 -0.000008099 32 1 -0.000016518 0.000002399 -0.000008319 33 1 -0.000005717 0.000005043 -0.000008300 34 1 0.000007665 -0.000012440 0.000003953 35 1 0.000001450 0.000000381 0.000003935 36 1 0.000004003 0.000005459 -0.000022765 37 1 0.000019994 -0.000008803 -0.000005697 38 1 0.000003544 -0.000001824 -0.000010094 39 1 0.000021705 -0.000007799 -0.000012157 40 1 0.000011831 0.000002283 -0.000026897 41 1 -0.000011656 0.000013649 -0.000002836 42 1 -0.000001026 0.000002473 0.000004058 43 1 -0.000003694 0.000003295 -0.000002990 44 1 0.000000430 -0.000009341 -0.000000411 45 1 0.000001260 0.000002989 -0.000001129 46 1 0.000009524 -0.000003665 0.000005377 47 1 -0.000015721 -0.000017331 0.000000018 48 1 -0.000002783 0.000004266 -0.000006326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053637 RMS 0.000013743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049473 RMS 0.000009940 Search for a local minimum. Step number 125 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= 6.04D-08 DEPred=-9.22D-09 R=-6.54D+00 Trust test=-6.54D+00 RLast= 3.52D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00216 0.00224 0.00239 0.00283 Eigenvalues --- 0.00504 0.00798 0.00933 0.01167 0.01368 Eigenvalues --- 0.01534 0.01717 0.01750 0.01855 0.01947 Eigenvalues --- 0.01989 0.01995 0.02094 0.02139 0.02155 Eigenvalues --- 0.02175 0.02193 0.02203 0.02220 0.02236 Eigenvalues --- 0.02245 0.02270 0.02308 0.02347 0.02420 Eigenvalues --- 0.02596 0.03025 0.03274 0.04078 0.04251 Eigenvalues --- 0.04322 0.04927 0.05123 0.05174 0.05261 Eigenvalues --- 0.05521 0.05636 0.05746 0.06346 0.06994 Eigenvalues --- 0.07144 0.07971 0.08263 0.09162 0.10787 Eigenvalues --- 0.11720 0.13200 0.13629 0.13907 0.14885 Eigenvalues --- 0.15055 0.15327 0.15522 0.15608 0.15804 Eigenvalues --- 0.15845 0.15919 0.15980 0.16912 0.17253 Eigenvalues --- 0.17456 0.17544 0.19027 0.19322 0.19729 Eigenvalues --- 0.20755 0.21190 0.21812 0.22199 0.22358 Eigenvalues --- 0.22547 0.22836 0.23317 0.23735 0.23760 Eigenvalues --- 0.24550 0.24875 0.24963 0.25915 0.26919 Eigenvalues --- 0.27119 0.27775 0.28416 0.29495 0.29722 Eigenvalues --- 0.30401 0.32260 0.33032 0.33648 0.33777 Eigenvalues --- 0.34039 0.34348 0.34471 0.34695 0.35047 Eigenvalues --- 0.35253 0.35342 0.35485 0.35583 0.35624 Eigenvalues --- 0.35826 0.36076 0.36296 0.36776 0.37033 Eigenvalues --- 0.38208 0.38427 0.39551 0.39916 0.41141 Eigenvalues --- 0.41847 0.43204 0.43894 0.44676 0.45089 Eigenvalues --- 0.45576 0.46050 0.46791 0.47183 0.47850 Eigenvalues --- 0.47982 0.48349 0.48469 0.49614 0.50947 Eigenvalues --- 0.51631 0.52295 0.53227 0.55147 0.57185 Eigenvalues --- 0.58489 0.64370 1.23988 Eigenvalue 1 is 4.75D-07 Eigenvector: D65 D67 D63 D66 D68 1 -0.39950 -0.36873 -0.36630 -0.34015 -0.30938 D64 D59 D57 D58 D76 1 -0.30696 0.12591 0.12386 0.11544 -0.10324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.38190169D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.01068 0.11648 0.12725 0.74558 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00123934 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28320 0.00002 0.00007 0.00001 0.00008 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56029 0.00002 0.00003 -0.00000 0.00003 2.56032 R4 2.52874 -0.00002 -0.00004 0.00000 -0.00004 2.52870 R5 2.64243 0.00001 -0.00004 0.00001 -0.00003 2.64240 R6 1.83996 0.00001 0.00003 0.00000 0.00003 1.83999 R7 2.54706 -0.00001 -0.00000 0.00001 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71969 0.00000 -0.00001 0.00000 -0.00001 2.71968 R10 2.49547 -0.00001 -0.00002 -0.00000 -0.00002 2.49545 R11 2.56544 -0.00002 -0.00003 0.00000 -0.00003 2.56541 R12 2.48959 0.00001 0.00002 0.00000 0.00002 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00001 2.60127 R15 2.19527 -0.00002 -0.00001 -0.00000 -0.00001 2.19526 R16 2.04346 -0.00002 -0.00004 0.00000 -0.00004 2.04341 R17 2.04367 0.00001 0.00003 0.00000 0.00003 2.04370 R18 2.93212 0.00000 -0.00001 -0.00000 -0.00002 2.93210 R19 2.06358 -0.00001 -0.00001 0.00000 -0.00001 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00000 2.06302 R21 2.95270 0.00001 0.00009 0.00000 0.00009 2.95279 R22 2.87463 0.00005 0.00011 0.00000 0.00011 2.87474 R23 2.89426 0.00000 -0.00002 -0.00000 -0.00002 2.89423 R24 2.83685 -0.00001 -0.00002 -0.00000 -0.00002 2.83683 R25 2.06722 -0.00000 -0.00001 0.00000 -0.00001 2.06722 R26 2.06370 0.00001 0.00003 -0.00000 0.00003 2.06373 R27 2.06569 0.00002 0.00007 -0.00000 0.00006 2.06575 R28 2.06534 0.00001 0.00002 -0.00000 0.00002 2.06536 R29 2.59099 -0.00001 -0.00002 -0.00001 -0.00003 2.59096 R30 2.04173 -0.00002 -0.00006 0.00000 -0.00005 2.04168 R31 2.77410 0.00000 0.00001 -0.00000 0.00001 2.77411 R32 2.70178 -0.00001 -0.00002 0.00001 -0.00002 2.70176 R33 2.64784 -0.00003 -0.00009 -0.00000 -0.00009 2.64775 R34 2.64689 0.00002 0.00005 0.00000 0.00005 2.64694 R35 2.61633 -0.00002 -0.00005 0.00000 -0.00005 2.61628 R36 2.05131 -0.00002 -0.00006 0.00000 -0.00006 2.05125 R37 2.64786 -0.00000 -0.00001 0.00000 -0.00001 2.64785 R38 2.05005 -0.00001 -0.00003 0.00000 -0.00003 2.05002 R39 2.64591 0.00001 0.00003 0.00000 0.00004 2.64595 R40 2.61806 0.00005 0.00010 0.00000 0.00010 2.61816 R41 2.05000 0.00003 0.00007 0.00000 0.00007 2.05007 R42 2.04902 0.00003 0.00008 -0.00000 0.00007 2.04910 R43 2.63420 0.00001 0.00002 -0.00000 0.00002 2.63422 R44 2.63642 0.00005 0.00010 -0.00000 0.00010 2.63652 R45 2.61995 -0.00001 -0.00003 0.00000 -0.00003 2.61992 R46 2.04605 -0.00002 -0.00004 0.00000 -0.00004 2.04601 R47 2.62003 -0.00001 -0.00003 0.00000 -0.00002 2.62000 R48 2.62817 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04855 -0.00000 -0.00001 0.00000 -0.00001 2.04854 R50 2.61618 0.00002 0.00004 -0.00000 0.00004 2.61622 R51 2.04921 0.00001 0.00001 -0.00000 0.00001 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86323 0.00002 0.00015 -0.00000 0.00015 1.86338 A3 1.91557 -0.00001 -0.00004 0.00000 -0.00004 1.91554 A4 2.10027 -0.00000 -0.00005 -0.00000 -0.00005 2.10022 A5 2.26380 0.00002 0.00010 -0.00000 0.00010 2.26390 A6 1.78351 0.00000 0.00001 -0.00001 0.00000 1.78351 A7 1.78421 -0.00002 -0.00004 -0.00000 -0.00005 1.78416 A8 1.96239 -0.00000 0.00000 -0.00000 0.00000 1.96240 A9 2.01401 0.00001 0.00003 0.00001 0.00004 2.01405 A10 2.12030 -0.00001 -0.00001 -0.00000 -0.00001 2.12029 A11 2.14885 -0.00001 -0.00003 -0.00000 -0.00003 2.14882 A12 1.92741 0.00001 0.00004 -0.00000 0.00004 1.92745 A13 2.14418 -0.00000 -0.00001 0.00000 -0.00001 2.14417 A14 2.21159 -0.00001 -0.00003 -0.00000 -0.00003 2.21156 A15 1.95205 0.00001 0.00004 0.00000 0.00004 1.95209 A16 1.91226 0.00000 0.00009 0.00000 0.00009 1.91235 A17 1.85499 -0.00001 -0.00008 -0.00001 -0.00009 1.85490 A18 1.92677 -0.00001 -0.00006 0.00000 -0.00006 1.92671 A19 1.91588 0.00000 0.00002 -0.00000 0.00002 1.91590 A20 1.90000 0.00000 -0.00001 0.00000 -0.00000 1.89999 A21 1.92008 -0.00000 0.00001 -0.00001 0.00001 1.92009 A22 1.92682 -0.00001 -0.00001 0.00001 -0.00001 1.92681 A23 1.86839 0.00001 0.00008 -0.00000 0.00008 1.86847 A24 1.91618 -0.00000 -0.00008 -0.00000 -0.00008 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93704 0.00002 0.00006 0.00000 0.00006 1.93710 A28 1.92209 -0.00002 -0.00011 -0.00001 -0.00012 1.92197 A29 1.88712 -0.00000 -0.00001 -0.00000 -0.00001 1.88710 A30 1.91511 -0.00000 0.00002 -0.00000 0.00002 1.91513 A31 1.90895 -0.00000 0.00005 0.00001 0.00006 1.90901 A32 1.89276 0.00000 -0.00001 0.00000 -0.00001 1.89275 A33 1.91519 -0.00001 -0.00004 -0.00000 -0.00005 1.91514 A34 1.93195 0.00001 0.00006 -0.00000 0.00006 1.93201 A35 1.92709 -0.00000 -0.00002 -0.00000 -0.00002 1.92707 A36 1.90128 -0.00000 -0.00002 0.00000 -0.00002 1.90126 A37 1.89355 0.00001 0.00004 -0.00000 0.00004 1.89359 A38 1.89408 -0.00000 -0.00001 0.00000 -0.00001 1.89407 A39 1.98239 -0.00000 -0.00002 0.00000 -0.00002 1.98236 A40 2.13993 0.00002 0.00010 0.00001 0.00011 2.14004 A41 2.16082 -0.00001 -0.00008 -0.00001 -0.00009 2.16073 A42 1.92786 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11167 -0.00001 -0.00007 0.00000 -0.00007 2.11160 A44 2.24333 0.00001 0.00006 -0.00000 0.00006 2.24339 A45 1.98948 0.00001 0.00002 0.00000 0.00002 1.98950 A46 2.08483 -0.00002 -0.00005 0.00000 -0.00005 2.08478 A47 2.20880 0.00001 0.00004 -0.00000 0.00003 2.20883 A48 2.11798 0.00002 0.00010 -0.00000 0.00010 2.11808 A49 2.09067 -0.00002 -0.00011 0.00000 -0.00011 2.09056 A50 2.07454 0.00000 0.00001 0.00000 0.00001 2.07454 A51 2.10876 0.00001 0.00001 0.00000 0.00001 2.10877 A52 2.09634 -0.00000 0.00001 -0.00000 0.00001 2.09636 A53 2.07787 -0.00001 -0.00002 0.00000 -0.00002 2.07785 A54 2.09207 0.00002 0.00005 -0.00000 0.00005 2.09212 A55 2.10267 -0.00000 -0.00000 0.00000 -0.00000 2.10267 A56 2.08840 -0.00001 -0.00005 -0.00000 -0.00005 2.08835 A57 2.09460 0.00001 0.00006 -0.00000 0.00006 2.09466 A58 2.09837 -0.00000 -0.00004 0.00000 -0.00004 2.09832 A59 2.09022 -0.00000 -0.00002 -0.00000 -0.00002 2.09020 A60 2.09319 -0.00001 -0.00004 -0.00000 -0.00004 2.09315 A61 2.08871 0.00001 0.00005 0.00000 0.00005 2.08876 A62 2.10129 0.00000 -0.00002 0.00000 -0.00002 2.10127 A63 2.10753 -0.00001 -0.00001 -0.00000 -0.00001 2.10752 A64 2.07921 0.00001 0.00005 0.00000 0.00005 2.07927 A65 2.09643 -0.00000 -0.00004 0.00000 -0.00004 2.09639 A66 2.09859 0.00000 -0.00000 -0.00000 -0.00001 2.09859 A67 2.13776 0.00001 0.00003 0.00000 0.00003 2.13779 A68 2.04633 -0.00002 -0.00003 0.00000 -0.00003 2.04630 A69 2.09380 0.00001 0.00002 -0.00000 0.00002 2.09382 A70 2.08499 -0.00001 -0.00005 0.00000 -0.00005 2.08494 A71 2.10433 0.00000 0.00003 0.00000 0.00003 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07587 -0.00001 -0.00002 0.00000 -0.00002 2.07586 A74 2.13373 0.00001 0.00002 -0.00000 0.00002 2.13375 A75 2.06558 0.00000 0.00001 0.00000 0.00001 2.06559 A76 2.09425 0.00000 0.00002 -0.00000 0.00002 2.09427 A77 2.12335 -0.00000 -0.00003 0.00000 -0.00003 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00001 -0.00000 0.00001 2.12376 A80 2.07824 0.00000 -0.00000 0.00000 -0.00000 2.07824 A81 2.08440 0.00001 0.00004 -0.00000 0.00004 2.08444 A82 2.05302 -0.00001 -0.00003 0.00000 -0.00003 2.05299 A83 2.14573 -0.00000 -0.00001 -0.00000 -0.00001 2.14572 A84 3.13945 0.00001 0.00018 -0.00000 0.00018 3.13963 A85 3.14422 0.00002 0.00035 0.00000 0.00035 3.14457 D1 -0.00069 0.00001 0.00014 0.00001 0.00014 -0.00055 D2 3.13025 0.00000 0.00004 -0.00000 0.00003 3.13028 D3 0.00797 -0.00001 -0.00013 -0.00000 -0.00013 0.00784 D4 -3.10854 0.00000 0.00002 0.00001 0.00003 -3.10852 D5 1.17095 -0.00000 0.00075 -0.00000 0.00074 1.17170 D6 -0.94654 0.00001 0.00085 -0.00000 0.00085 -0.94569 D7 -3.04385 0.00000 0.00081 -0.00001 0.00080 -3.04305 D8 0.00972 0.00000 0.00002 0.00001 0.00004 0.00975 D9 3.06946 0.00000 0.00017 0.00003 0.00020 3.06966 D10 -0.01204 -0.00001 -0.00010 -0.00001 -0.00011 -0.01215 D11 3.13148 0.00000 0.00001 0.00000 0.00002 3.13150 D12 -3.06179 -0.00001 -0.00025 -0.00003 -0.00028 -3.06207 D13 0.08173 -0.00000 -0.00014 -0.00001 -0.00015 0.08158 D14 -1.59721 -0.00000 -0.00064 -0.00001 -0.00064 -1.59785 D15 2.54364 -0.00000 -0.00065 -0.00001 -0.00066 2.54298 D16 0.49345 -0.00000 -0.00064 -0.00001 -0.00065 0.49280 D17 1.44420 -0.00000 -0.00046 0.00001 -0.00046 1.44375 D18 -0.69813 -0.00000 -0.00048 0.00000 -0.00047 -0.69861 D19 -2.74832 0.00000 -0.00047 0.00000 -0.00046 -2.74879 D20 -0.00466 0.00000 0.00006 -0.00001 0.00005 -0.00461 D21 3.12968 -0.00000 -0.00003 0.00000 -0.00003 3.12964 D22 -0.00222 -0.00001 -0.00011 0.00000 -0.00011 -0.00233 D23 -3.13643 -0.00000 -0.00002 -0.00001 -0.00003 -3.13646 D24 0.00841 0.00001 0.00012 0.00001 0.00013 0.00853 D25 -3.13521 0.00000 0.00000 -0.00001 -0.00001 -3.13522 D26 -0.00686 -0.00000 -0.00011 -0.00001 -0.00011 -0.00698 D27 -3.13766 0.00000 -0.00000 0.00000 -0.00000 -3.13766 D28 0.01336 0.00000 0.00001 0.00001 0.00001 0.01337 D29 -3.14072 -0.00000 -0.00015 -0.00000 -0.00015 -3.14088 D30 0.88587 0.00000 -0.00019 -0.00001 -0.00020 0.88567 D31 3.00971 -0.00001 -0.00025 -0.00000 -0.00026 3.00946 D32 -1.15959 -0.00001 -0.00030 -0.00000 -0.00031 -1.15989 D33 3.01993 0.00001 -0.00010 -0.00000 -0.00010 3.01984 D34 -1.13941 -0.00000 -0.00016 0.00000 -0.00016 -1.13956 D35 0.97448 -0.00000 -0.00021 0.00000 -0.00020 0.97427 D36 -1.16866 0.00001 -0.00013 0.00000 -0.00013 -1.16879 D37 0.95518 -0.00001 -0.00019 0.00001 -0.00018 0.95500 D38 3.06907 -0.00001 -0.00024 0.00000 -0.00023 3.06883 D39 -1.01868 -0.00001 -0.00021 0.00000 -0.00020 -1.01889 D40 1.10554 -0.00001 -0.00021 -0.00000 -0.00022 1.10532 D41 -3.11239 -0.00001 -0.00029 -0.00000 -0.00030 -3.11269 D42 -3.13849 0.00000 -0.00016 0.00001 -0.00015 -3.13865 D43 -1.01427 0.00000 -0.00017 0.00000 -0.00017 -1.01443 D44 1.05099 -0.00000 -0.00025 -0.00000 -0.00025 1.05074 D45 1.04344 0.00000 -0.00011 0.00001 -0.00011 1.04333 D46 -3.11552 0.00000 -0.00012 0.00000 -0.00012 -3.11564 D47 -1.05026 -0.00000 -0.00020 -0.00000 -0.00020 -1.05046 D48 -0.03759 -0.00001 -0.00041 0.00000 -0.00041 -0.03800 D49 3.13884 -0.00000 -0.00015 -0.00001 -0.00016 3.13868 D50 2.04029 -0.00000 -0.00035 -0.00000 -0.00035 2.03994 D51 -1.06647 0.00000 -0.00009 -0.00001 -0.00010 -1.06657 D52 -2.13520 -0.00000 -0.00045 -0.00000 -0.00045 -2.13565 D53 1.04122 -0.00000 -0.00019 -0.00001 -0.00020 1.04102 D54 0.99682 -0.00001 -0.00032 -0.00000 -0.00033 0.99650 D55 3.09584 -0.00001 -0.00034 -0.00000 -0.00034 3.09550 D56 -1.08956 -0.00001 -0.00033 -0.00000 -0.00033 -1.08989 D57 -1.13148 0.00000 -0.00024 0.00001 -0.00023 -1.13171 D58 0.96754 0.00000 -0.00026 0.00001 -0.00025 0.96729 D59 3.06532 0.00000 -0.00025 0.00001 -0.00024 3.06509 D60 3.07747 0.00000 -0.00027 -0.00000 -0.00027 3.07720 D61 -1.10669 0.00000 -0.00029 -0.00000 -0.00029 -1.10698 D62 0.99109 0.00000 -0.00028 0.00000 -0.00028 0.99081 D63 2.36254 -0.00000 -0.00076 0.00000 -0.00076 2.36177 D64 -0.79081 -0.00001 -0.00088 -0.00001 -0.00088 -0.79169 D65 -1.78344 0.00001 -0.00075 -0.00000 -0.00076 -1.78420 D66 1.34640 -0.00000 -0.00086 -0.00001 -0.00088 1.34552 D67 0.30075 0.00000 -0.00068 0.00001 -0.00068 0.30007 D68 -2.85260 -0.00000 -0.00080 -0.00000 -0.00080 -2.85340 D69 -0.01360 0.00000 0.00010 -0.00000 0.00010 -0.01350 D70 3.14153 0.00001 0.00027 0.00001 0.00028 -3.14138 D71 3.10051 -0.00000 -0.00007 -0.00001 -0.00008 3.10043 D72 -0.02754 0.00000 0.00010 -0.00000 0.00010 -0.02744 D73 2.87461 0.00000 -0.00004 -0.00002 -0.00006 2.87456 D74 -0.26734 0.00000 -0.00009 -0.00003 -0.00011 -0.26746 D75 -0.28118 -0.00000 -0.00021 -0.00003 -0.00025 -0.28143 D76 2.86004 -0.00000 -0.00026 -0.00004 -0.00030 2.85974 D77 3.12877 -0.00000 -0.00008 -0.00001 -0.00009 3.12868 D78 -0.03509 -0.00000 -0.00006 -0.00000 -0.00006 -0.03515 D79 -0.01246 -0.00000 -0.00003 -0.00000 -0.00003 -0.01249 D80 3.10686 -0.00000 -0.00001 0.00000 -0.00000 3.10686 D81 -3.13193 -0.00000 0.00003 0.00001 0.00004 -3.13189 D82 0.00352 0.00000 0.00012 0.00000 0.00012 0.00365 D83 0.00930 -0.00000 -0.00002 0.00000 -0.00001 0.00929 D84 -3.13843 0.00000 0.00007 -0.00000 0.00007 -3.13836 D85 0.00643 0.00000 0.00005 0.00000 0.00005 0.00648 D86 3.13767 0.00000 0.00003 0.00001 0.00003 3.13770 D87 -3.11313 0.00000 0.00003 -0.00000 0.00002 -3.11310 D88 0.01811 -0.00000 0.00001 -0.00000 0.00000 0.01812 D89 3.14128 -0.00000 -0.00002 0.00001 -0.00001 3.14127 D90 0.00290 -0.00000 -0.00002 -0.00000 -0.00002 0.00287 D91 0.00996 -0.00000 0.00000 0.00001 0.00001 0.00997 D92 -3.12843 -0.00000 -0.00000 -0.00000 -0.00001 -3.12843 D93 3.13880 0.00000 -0.00002 -0.00001 -0.00004 3.13876 D94 -0.00091 0.00000 -0.00002 -0.00000 -0.00003 -0.00093 D95 -0.00601 0.00000 -0.00002 -0.00000 -0.00002 -0.00603 D96 3.13747 -0.00000 -0.00001 0.00000 -0.00001 3.13746 D97 -0.00017 0.00000 0.00004 0.00000 0.00004 -0.00013 D98 -3.13556 -0.00000 -0.00005 0.00001 -0.00005 -3.13561 D99 3.13952 0.00000 0.00003 -0.00000 0.00003 3.13955 D100 0.00413 -0.00000 -0.00006 -0.00000 -0.00006 0.00407 D101 -3.10987 0.00000 0.00014 -0.00001 0.00013 -3.10974 D102 0.01947 -0.00000 0.00008 -0.00001 0.00006 0.01954 D103 -0.00133 -0.00000 -0.00010 0.00000 -0.00010 -0.00143 D104 3.12801 -0.00000 -0.00017 -0.00000 -0.00017 3.12784 D105 -0.02518 0.00000 -0.00002 0.00002 -0.00001 -0.02519 D106 3.10750 -0.00000 -0.00008 0.00001 -0.00007 3.10742 D107 -3.13293 0.00000 0.00023 0.00001 0.00023 -3.13269 D108 -0.00025 0.00000 0.00017 -0.00000 0.00017 -0.00008 D109 -3.14117 -0.00000 -0.00004 0.00000 -0.00003 -3.14121 D110 0.00208 -0.00000 -0.00003 0.00000 -0.00002 0.00206 D111 0.01281 0.00000 0.00003 0.00000 0.00003 0.01284 D112 -3.12712 0.00000 0.00004 0.00001 0.00004 -3.12708 D113 -3.14110 0.00000 0.00011 -0.00000 0.00010 -3.14100 D114 -0.00159 -0.00000 -0.00000 -0.00000 -0.00001 -0.00159 D115 -0.00117 0.00000 0.00010 -0.00000 0.00009 -0.00107 D116 3.13835 -0.00000 -0.00001 -0.00000 -0.00002 3.13833 D117 -0.00042 -0.00000 -0.00003 0.00000 -0.00003 -0.00045 D118 3.14130 -0.00000 -0.00009 -0.00000 -0.00009 3.14120 D119 -3.13990 0.00000 0.00008 0.00000 0.00008 -3.13982 D120 0.00182 0.00000 0.00002 -0.00000 0.00002 0.00184 D121 3.13397 -0.00000 -0.00016 -0.00001 -0.00017 3.13380 D122 0.00113 -0.00000 -0.00010 0.00000 -0.00010 0.00103 D123 -0.00775 -0.00000 -0.00010 -0.00000 -0.00011 -0.00786 D124 -3.14058 -0.00000 -0.00005 0.00001 -0.00004 -3.14062 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005080 0.000006 NO RMS Displacement 0.001239 0.000004 NO Predicted change in Energy=-6.886348D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989559 7.932737 6.655218 2 9 0 -2.048469 10.786285 2.831755 3 9 0 2.369624 9.510083 -0.033278 4 8 0 1.063273 8.401897 4.432491 5 7 0 1.116118 11.122872 5.115045 6 7 0 2.082024 10.826853 6.007280 7 7 0 2.796531 12.409331 4.554797 8 7 0 -0.504002 7.371619 6.474169 9 7 0 3.790296 4.335268 11.992530 10 6 0 3.063856 11.625502 5.630486 11 6 0 1.562539 12.059189 4.254251 12 6 0 -0.124573 10.393520 5.118199 13 6 0 -0.076253 9.167889 4.167958 14 6 0 -1.366532 8.305726 4.350765 15 6 0 -1.345497 7.084227 3.427085 16 6 0 -1.491297 7.859268 5.778584 17 6 0 -2.204424 7.262106 8.025288 18 6 0 -0.879854 7.033853 7.754598 19 6 0 3.001831 4.797896 11.275732 20 6 0 0.115785 6.469312 8.673838 21 6 0 -0.119518 6.405031 10.053573 22 6 0 0.820915 5.856453 10.908802 23 6 0 2.028317 5.364684 10.395337 24 6 0 2.278059 5.434310 9.019375 25 6 0 1.328955 5.981728 8.171399 26 6 0 0.036613 9.654008 2.730895 27 6 0 1.163781 9.344279 1.971483 28 6 0 1.277981 9.821960 0.674991 29 6 0 0.301327 10.612527 0.089004 30 6 0 -0.827804 10.929788 0.836420 31 6 0 -0.939404 10.449621 2.130123 32 1 0 4.007889 11.647275 6.157363 33 1 0 0.960168 12.445510 3.443383 34 1 0 0.944322 8.018660 5.319641 35 1 0 -2.230673 8.930510 4.106690 36 1 0 -2.751774 7.052675 8.932939 37 1 0 -1.038798 6.806287 10.468516 38 1 0 0.634374 5.812828 11.976579 39 1 0 3.214947 5.056670 8.623742 40 1 0 1.516904 6.032083 7.104664 41 1 0 1.949499 8.739829 2.406841 42 1 0 0.429814 10.968708 -0.926758 43 1 0 -1.624435 11.544322 0.431870 44 1 0 -0.941910 11.060911 4.837129 45 1 0 -0.279938 10.058439 6.145526 46 1 0 -0.449736 6.490504 3.621353 47 1 0 -2.227530 6.459902 3.592045 48 1 0 -1.333127 7.398076 2.380249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862845 0.000000 3 F 8.714634 5.418178 0.000000 4 O 4.646082 4.234454 4.783066 0.000000 5 N 5.422700 3.916799 5.538736 2.805776 0.000000 6 N 5.875090 5.210238 6.189098 3.065653 1.347844 7 N 7.611209 5.392326 5.444109 4.367914 2.189211 8 N 2.554530 5.226136 7.428164 2.772413 4.306263 9 N 9.348536 12.634342 13.168792 9.007126 10.026096 10 C 7.164525 5.888382 6.085653 3.978587 2.076535 11 C 6.596503 4.084502 5.052943 3.695514 1.347942 12 C 4.077503 3.013879 5.791304 2.418209 1.439193 13 C 4.024850 2.879978 4.873376 1.398300 2.478039 14 C 2.843210 2.987574 5.884655 2.433080 3.831969 15 C 3.720719 3.814946 5.626812 2.923914 5.021893 16 C 1.737434 4.190664 7.170051 2.938067 4.229658 17 C 1.715597 6.278292 9.534978 4.988503 5.865239 18 C 2.543124 6.299268 8.794420 4.084566 5.260343 19 C 8.189818 11.518119 12.267766 7.973504 9.028581 20 C 3.982411 7.579589 9.494206 4.756221 5.943171 21 C 4.703173 8.664346 10.843511 6.081368 6.940740 22 C 6.076482 9.888138 11.639442 6.962803 7.835172 23 C 6.764796 10.159809 11.227503 6.761029 7.865769 24 C 6.291198 9.254680 9.928284 5.596586 6.996687 25 C 4.975420 7.937415 8.991607 4.461753 5.984810 26 C 5.246027 2.374824 3.619987 2.348881 3.001177 27 C 6.417170 3.624638 2.345339 2.637186 3.612153 28 C 7.585788 4.080051 1.338132 4.022621 4.629541 29 C 7.818336 3.615856 2.346953 4.932882 5.117170 30 C 6.893034 2.343497 3.604925 4.785200 4.703483 31 C 5.569051 1.354863 4.063583 3.674887 3.686218 32 H 7.937879 6.962789 6.750965 4.709397 3.118294 33 H 6.803040 3.489844 4.763451 4.164105 2.137322 34 H 4.155306 4.775576 5.736687 0.973682 3.115687 35 H 2.840151 2.258884 6.215945 3.351964 4.126044 36 H 2.453378 7.187414 10.614170 6.052191 6.789949 37 H 4.428950 8.670637 11.367301 6.587737 7.206679 38 H 6.778184 10.749917 12.685324 7.987521 8.689608 39 H 7.116371 9.699440 9.771972 5.778133 7.315383 40 H 4.911486 7.319294 7.985852 3.600320 5.480450 41 H 6.564632 4.511350 2.593063 2.236705 3.702403 42 H 8.854129 4.505728 2.586263 5.975897 6.082612 43 H 7.323741 2.552230 4.506329 5.753571 5.442461 44 H 4.157378 2.306820 6.090336 3.354825 2.077632 45 H 3.481442 3.826034 6.745257 2.735477 2.035652 46 H 4.211303 4.651144 5.515702 2.569156 5.112910 47 H 3.483240 4.396327 6.601545 3.912426 5.936565 48 H 4.615733 3.492209 4.898576 3.310904 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340986 6.321080 0.000000 9 N 8.993447 11.022611 7.623172 0.000000 10 C 1.320533 1.357556 5.615775 9.703135 0.000000 11 C 2.204910 1.317446 5.583184 11.158083 2.082320 12 C 2.418122 3.593573 3.333843 9.964188 3.456341 13 C 3.285335 4.348503 2.954347 9.976391 4.247250 14 C 4.581775 5.849128 2.474946 10.037629 5.682159 15 C 5.693203 6.839947 3.174181 10.358572 6.702279 16 C 4.650536 6.370730 1.302455 8.884083 5.912349 17 C 5.929032 7.971687 2.304213 7.761576 7.247694 18 C 5.119833 7.256052 1.376535 6.859500 6.414666 19 C 8.059215 10.156134 6.478420 1.161681 8.859393 20 C 5.474010 7.709522 2.456998 5.391651 6.673785 21 C 6.385279 8.648208 3.727500 4.830127 7.546581 22 C 7.093672 9.338985 4.870021 3.507948 8.134699 23 C 7.006656 9.183089 5.080944 2.591388 7.935615 24 C 6.179860 8.297722 4.239234 3.512038 7.101612 25 C 5.359642 7.519818 2.858692 4.834261 6.427931 26 C 4.036579 4.305296 4.417427 11.320646 4.632345 27 C 4.396460 4.328271 5.191057 11.506962 4.711960 28 C 5.485399 4.904425 6.542942 12.825842 5.567679 29 C 6.184077 5.421979 7.205718 13.902188 6.274210 30 C 5.934264 5.399184 6.674551 13.757665 6.213864 31 C 4.929877 4.865874 5.341761 12.530861 5.446222 32 H 2.098707 2.148565 6.224047 9.357456 1.081328 33 H 3.232983 2.146807 6.088828 12.119141 3.143459 34 H 3.106954 4.826351 1.961948 8.135994 4.195039 35 H 5.080130 6.129909 3.319110 10.934112 6.133268 36 H 6.794814 8.868235 3.346603 7.716481 8.101759 37 H 6.768095 9.004218 4.069450 5.634599 7.966376 38 H 7.928976 10.162265 5.831145 3.484722 8.942173 39 H 6.436179 8.413858 4.879573 3.492877 7.220246 40 H 4.951104 6.986312 2.505183 5.651436 5.987703 41 H 4.163700 4.335485 4.943159 10.708601 4.467750 42 H 7.129573 6.142002 8.281593 14.906488 7.096972 43 H 6.733335 6.106694 7.428069 14.660787 7.000877 44 H 3.250879 3.984205 4.059869 10.900818 4.122419 45 H 2.487657 4.185902 2.716102 9.138323 3.728527 46 H 5.559351 6.814843 2.986280 9.628060 6.538360 47 H 6.593624 7.846260 3.479714 10.549713 7.670556 48 H 6.047737 6.848022 4.177119 11.314867 6.911485 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324560 1.551601 0.000000 14 C 4.762065 2.547607 1.562550 0.000000 15 C 5.821609 3.911770 2.549808 1.531563 0.000000 16 C 5.411917 2.954061 2.511763 1.501186 2.480220 17 C 7.170965 4.752126 4.800013 3.910669 4.681119 18 C 6.593308 4.336866 4.250161 3.666142 4.352784 19 C 10.202898 8.888229 8.893362 8.907448 9.258933 20 C 7.271352 5.300919 5.255678 4.925306 5.481048 21 C 8.272300 6.345548 6.501979 6.139195 6.773085 22 C 9.127266 7.416873 7.563696 7.334283 7.885230 23 C 9.096498 7.600810 7.594330 7.530709 7.930700 24 C 8.191910 6.751709 6.558860 6.582096 6.864845 25 C 7.234234 5.558658 5.306013 5.221481 5.556682 26 C 3.230165 2.504412 1.521249 2.531927 2.999780 27 C 3.569423 3.558453 2.528498 3.625198 3.677375 28 C 4.230517 4.694245 3.802969 4.775324 4.685279 29 C 4.586150 5.051946 4.343663 5.125006 5.128715 30 C 4.320979 4.372157 3.842949 4.418885 4.665607 31 C 3.655455 3.097693 2.557467 3.116083 3.629449 32 H 3.125898 4.441734 5.175451 6.581348 7.545499 33 H 1.081482 2.862226 3.513114 4.834737 5.836070 34 H 4.224112 2.612102 1.920593 2.522137 3.114195 35 H 4.919235 2.756666 2.168324 1.093923 2.157350 36 H 8.097444 5.711013 5.859829 4.948268 5.682696 37 H 8.542659 6.506147 6.797110 6.307346 7.053586 38 H 9.975613 8.282277 8.528540 8.268688 8.867367 39 H 8.417729 7.205774 6.898415 7.057240 7.205129 40 H 6.667304 5.065829 4.582104 4.589947 4.777545 41 H 3.818484 3.793143 2.718168 3.868248 3.826083 42 H 5.414340 6.097516 5.427263 6.178234 6.098924 43 H 5.003248 5.053278 4.690699 5.090458 5.379737 44 H 2.758364 1.091994 2.186477 2.829823 4.238528 45 H 3.312800 1.091704 2.178381 2.733836 4.167886 46 H 5.954835 4.192829 2.758017 2.160460 1.092078 47 H 6.793759 4.714332 3.506118 2.173485 1.093150 48 H 5.798512 4.234343 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227061 1.371079 0.000000 19 C 7.731677 6.613834 5.697839 0.000000 20 C 3.591265 2.536239 1.467994 4.229982 0.000000 21 C 4.719334 3.032383 2.501763 3.717442 1.401131 22 C 5.973000 4.409442 3.771987 2.451852 2.422368 23 C 6.318627 5.208977 4.268149 1.429711 2.800275 24 C 5.530930 4.941832 3.759071 2.453572 2.421994 25 C 4.147836 3.761048 2.481840 3.719792 1.400702 26 C 3.852792 6.226880 5.739574 10.265893 6.742931 27 C 4.873265 7.233866 6.554306 10.517465 7.367856 28 C 6.129251 8.526832 7.908895 11.857005 8.750571 29 C 6.570027 8.971551 8.541863 12.893624 9.534151 30 C 5.856048 8.186990 7.939912 12.698245 9.067046 31 C 4.508412 6.820081 6.580709 11.450655 7.731526 32 H 6.688311 7.830177 6.908317 8.609520 6.949274 33 H 5.700567 7.607639 7.159489 11.135532 7.986587 34 H 2.483601 4.219894 3.197886 7.076841 3.786501 35 H 2.118836 4.259070 4.327730 9.790442 5.694050 36 H 3.491325 1.080409 2.211996 6.608833 2.937744 37 H 4.827939 2.745144 2.728077 4.583876 2.160436 38 H 6.864513 5.076601 4.648539 2.669481 3.407052 39 H 6.172374 5.881469 4.629478 2.673095 3.406299 40 H 3.761165 4.026014 2.677762 4.596306 2.148630 41 H 4.897255 7.141827 6.286023 9.762349 6.913248 42 H 7.636812 10.040779 9.621032 13.913840 10.607291 43 H 6.494975 8.736920 8.632559 13.583297 9.834335 44 H 3.382112 5.117541 4.973195 9.809896 6.076334 45 H 2.537398 3.880287 3.478092 8.047504 4.408037 46 H 2.758987 4.803015 4.190936 8.565498 5.084080 47 H 2.698373 4.505298 4.412765 9.441797 5.596055 48 H 3.433132 5.713503 5.405714 10.231443 6.524662 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401179 0.000000 24 C 2.785721 2.423099 1.400176 0.000000 25 C 2.412434 2.786965 2.411587 1.385470 0.000000 26 C 8.012605 9.050674 9.006045 7.897778 6.689908 27 C 8.695184 9.599904 9.356598 8.136477 7.054998 28 C 10.078998 10.984764 10.719862 9.480525 8.422951 29 C 10.824637 11.830394 11.693710 10.510610 9.371522 30 C 10.292279 11.397801 11.423691 10.334767 9.106966 31 C 8.933756 10.062858 10.147794 9.108634 7.848856 32 H 7.726387 8.140429 7.832629 7.055803 6.582662 33 H 9.019297 9.958290 9.980416 9.054581 8.016895 34 H 5.113283 5.994087 5.829350 4.705926 3.525557 35 H 6.797091 8.064164 8.390542 7.529047 6.155333 36 H 2.933263 4.254302 5.276096 5.284486 4.287099 37 H 1.085477 2.134143 3.389804 3.870901 3.400427 38 H 2.148722 1.084826 2.155049 3.404414 3.871739 39 H 3.870550 3.404783 2.154417 1.084848 2.148793 40 H 3.393086 3.871267 3.396394 2.145415 1.084336 41 H 8.258609 9.048253 8.672594 7.400000 6.420461 42 H 11.903638 12.898395 12.733819 11.531311 10.414167 43 H 11.011552 12.169540 12.280115 11.238637 9.978241 44 H 7.040230 8.188965 8.494877 7.714792 6.486315 45 H 5.352192 6.446499 6.739456 6.015390 4.828278 46 H 6.441259 7.424519 7.300348 6.139630 4.911774 47 H 6.796916 7.949345 8.099168 7.127978 5.817879 48 H 7.831915 8.930437 8.926121 7.808651 6.529177 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787224 2.384884 1.390763 0.000000 31 C 1.395184 2.381247 2.725466 2.394184 1.384443 32 H 5.611134 5.560065 6.390663 7.185699 7.225728 33 H 3.025405 3.438834 3.827272 3.878886 3.505783 34 H 3.193729 3.607713 4.993595 5.873769 5.631552 35 H 2.748972 4.031456 4.988175 5.038056 4.081644 36 H 7.280617 8.309326 9.596956 10.010452 9.180811 37 H 8.314854 9.137414 10.505945 11.136323 10.479746 38 H 10.029688 10.623246 12.008882 12.824292 12.346027 39 H 8.121758 8.175782 9.467970 10.592378 10.558396 40 H 5.868514 6.119223 7.467325 8.466261 8.293133 41 H 2.144730 1.082704 2.149709 3.405266 3.869826 42 H 3.906593 3.402540 2.144765 1.084042 2.166083 43 H 3.408502 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948758 4.877121 4.928628 4.004483 45 H 3.453038 4.474035 5.692959 6.109529 5.407958 46 H 3.322229 3.670087 4.771231 5.480206 5.254144 47 H 4.008770 4.737810 5.665796 5.992555 5.434389 48 H 2.662398 3.192075 3.949810 4.272463 3.887383 31 32 33 34 35 31 C 0.000000 32 H 6.490666 0.000000 33 H 3.052311 4.158301 0.000000 34 H 4.430692 4.822246 4.808076 0.000000 35 H 2.807471 7.106738 4.793398 3.518994 0.000000 36 H 7.816792 8.631756 8.543794 5.258343 5.204853 37 H 9.100141 8.215245 9.227633 5.649206 6.812175 38 H 10.996787 8.904193 10.812680 7.019728 8.936643 39 H 9.407956 7.081514 9.301349 4.984596 8.066298 40 H 7.091837 6.215525 7.405874 2.731418 5.606520 41 H 3.368342 5.172681 3.973068 3.164628 4.516600 42 H 3.389503 7.965415 4.643312 6.927121 6.047151 43 H 2.133472 8.032119 4.069585 6.551269 4.550148 44 H 2.775169 5.156292 2.734510 3.611922 2.594814 45 H 4.087956 4.572745 3.812814 2.518253 3.038823 46 H 4.258891 7.272829 6.122221 2.676349 3.059561 47 H 4.440084 8.507064 6.783143 3.933823 2.523643 48 H 3.086990 7.800559 5.645001 3.769871 2.476800 36 37 38 39 40 36 H 0.000000 37 H 2.313653 0.000000 38 H 4.718788 2.461853 0.000000 39 H 6.299317 4.955674 4.297982 0.000000 40 H 4.754556 4.294940 4.956055 2.478382 0.000000 41 H 8.218175 8.812441 10.093402 7.335998 5.439537 42 H 11.075714 12.220264 13.896800 11.572433 9.489772 43 H 9.680598 11.114236 13.085586 11.515903 9.207550 44 H 6.009761 7.058593 8.999933 8.226105 6.039585 45 H 4.786884 5.462656 7.270650 6.585853 4.512220 46 H 5.816215 6.879707 8.452476 6.364721 4.026324 47 H 5.399200 6.987054 8.883108 7.543712 5.151923 48 H 6.713390 8.115228 9.923388 8.071453 5.684076 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433279 5.925582 4.483953 0.000000 45 H 4.548284 7.165859 6.054865 1.776249 0.000000 46 H 3.505827 6.443076 6.090468 4.754889 4.373836 47 H 4.904115 6.914506 6.016790 4.936835 4.823157 48 H 3.546355 5.176260 4.590468 4.427829 4.729064 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340546 0.0735357 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085080345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710926382 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000660 0.000557 -0.000617 Rot= 1.000000 -0.000021 -0.000006 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000263 -0.000000618 -0.000000346 2 9 -0.000000073 -0.000000212 -0.000000257 3 9 0.000000400 0.000000866 0.000000592 4 8 0.000000101 0.000000538 0.000000285 5 7 -0.000000684 -0.000000374 0.000000195 6 7 -0.000001083 0.000000906 0.000001089 7 7 -0.000001324 -0.000000083 0.000001180 8 7 0.000000327 -0.000000701 0.000000651 9 7 0.000000226 0.000000204 0.000000414 10 6 0.000000209 0.000000810 -0.000000118 11 6 0.000000141 0.000001483 0.000000518 12 6 0.000000186 0.000000106 -0.000000253 13 6 0.000000186 -0.000001175 -0.000000421 14 6 0.000000540 -0.000000455 0.000000233 15 6 0.000000960 0.000000196 -0.000000141 16 6 -0.000000326 -0.000000193 -0.000001330 17 6 -0.000000131 -0.000001120 -0.000000840 18 6 0.000000540 -0.000000497 0.000000378 19 6 -0.000001492 0.000000748 -0.000000350 20 6 0.000000143 -0.000000093 0.000000137 21 6 -0.000000488 -0.000000931 -0.000001101 22 6 -0.000000179 -0.000000120 -0.000000127 23 6 0.000000286 -0.000000266 -0.000000269 24 6 -0.000000040 -0.000000085 0.000000566 25 6 -0.000000452 0.000000655 0.000000155 26 6 0.000000255 -0.000000198 0.000000019 27 6 0.000001037 0.000000563 0.000000041 28 6 0.000000890 0.000000427 0.000000359 29 6 0.000000511 0.000000151 0.000000169 30 6 0.000000210 0.000000459 -0.000000156 31 6 -0.000000296 0.000000202 -0.000000112 32 1 -0.000001277 0.000000701 0.000000742 33 1 -0.000000548 0.000000166 0.000000476 34 1 -0.000000103 0.000000003 -0.000000189 35 1 0.000000329 -0.000000548 -0.000000341 36 1 -0.000000414 -0.000000867 -0.000000924 37 1 -0.000000176 -0.000000694 -0.000000206 38 1 -0.000000440 -0.000000363 -0.000000139 39 1 0.000000172 0.000000492 0.000000405 40 1 0.000000346 0.000000007 0.000000259 41 1 0.000000210 0.000000738 0.000000100 42 1 0.000000653 0.000000482 0.000000123 43 1 0.000000194 -0.000000165 -0.000000113 44 1 -0.000000631 0.000000077 0.000000016 45 1 -0.000000668 -0.000000479 0.000000189 46 1 0.000000731 -0.000000051 -0.000000315 47 1 0.000000590 -0.000000650 -0.000000660 48 1 0.000000714 -0.000000045 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001492 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001044 RMS 0.000000233 Search for a local minimum. Step number 126 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= -6.84D-08 DEPred=-6.89D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 3.31D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00261 0.00279 0.00321 0.00432 Eigenvalues --- 0.00504 0.00818 0.01005 0.01158 0.01495 Eigenvalues --- 0.01625 0.01717 0.01848 0.01900 0.02030 Eigenvalues --- 0.02050 0.02092 0.02129 0.02154 0.02172 Eigenvalues --- 0.02194 0.02207 0.02214 0.02223 0.02235 Eigenvalues --- 0.02266 0.02305 0.02375 0.02379 0.02404 Eigenvalues --- 0.02624 0.03187 0.03478 0.04132 0.04485 Eigenvalues --- 0.04738 0.04963 0.05141 0.05240 0.05470 Eigenvalues --- 0.05490 0.05545 0.05690 0.06792 0.06992 Eigenvalues --- 0.07324 0.07836 0.08350 0.08972 0.10813 Eigenvalues --- 0.12684 0.13018 0.13710 0.14299 0.14960 Eigenvalues --- 0.15203 0.15469 0.15516 0.15662 0.15806 Eigenvalues --- 0.15860 0.15910 0.16002 0.17027 0.17536 Eigenvalues --- 0.17676 0.18046 0.19238 0.19727 0.19983 Eigenvalues --- 0.21117 0.21609 0.22005 0.22207 0.22368 Eigenvalues --- 0.22644 0.23223 0.23623 0.23785 0.23882 Eigenvalues --- 0.24666 0.24856 0.25228 0.26099 0.27285 Eigenvalues --- 0.27477 0.28465 0.28881 0.29836 0.30239 Eigenvalues --- 0.31050 0.32051 0.33550 0.33795 0.34019 Eigenvalues --- 0.34315 0.34536 0.34608 0.34772 0.35229 Eigenvalues --- 0.35334 0.35353 0.35515 0.35645 0.35723 Eigenvalues --- 0.35994 0.36128 0.36416 0.36789 0.37222 Eigenvalues --- 0.37759 0.38798 0.39717 0.40051 0.41127 Eigenvalues --- 0.41988 0.43648 0.44688 0.45268 0.45375 Eigenvalues --- 0.45785 0.46765 0.46885 0.47146 0.47710 Eigenvalues --- 0.48038 0.48230 0.48957 0.50270 0.50945 Eigenvalues --- 0.51297 0.52222 0.53557 0.55120 0.57599 Eigenvalues --- 0.58903 0.64587 1.24279 Eigenvalue 1 is 4.63D-05 Eigenvector: D6 D5 D7 D65 D63 1 -0.30176 -0.28042 -0.27185 0.23098 0.21860 D59 D57 D62 D67 D58 1 -0.21018 -0.20538 -0.19850 0.19639 -0.19491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.28171995D-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: 0.90405 0.09595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030684 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00001 -0.00003 -0.00004 3.28324 R2 3.24201 -0.00000 0.00000 -0.00002 -0.00002 3.24199 R3 2.56032 0.00000 -0.00000 -0.00002 -0.00003 2.56029 R4 2.52870 -0.00000 0.00000 -0.00001 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00002 0.00002 2.64243 R6 1.83999 -0.00000 -0.00000 0.00001 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00001 0.00001 2.54707 R8 2.54724 0.00000 0.00000 0.00002 0.00002 2.54726 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00002 0.00002 2.49546 R11 2.56541 -0.00000 0.00000 -0.00006 -0.00006 2.56535 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00001 2.48961 R13 2.46128 0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00002 0.00002 2.60129 R15 2.19526 0.00000 0.00000 -0.00001 -0.00001 2.19525 R16 2.04341 -0.00000 0.00000 -0.00002 -0.00002 2.04340 R17 2.04370 -0.00000 -0.00000 0.00001 0.00000 2.04371 R18 2.93210 0.00000 0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.95279 -0.00000 -0.00001 -0.00000 -0.00001 2.95278 R22 2.87474 0.00000 -0.00001 0.00000 -0.00001 2.87473 R23 2.89423 -0.00000 0.00000 0.00000 0.00001 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 0.00001 0.00001 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 0.00000 -0.00001 0.00002 0.00001 2.06576 R28 2.06536 0.00000 -0.00000 0.00001 0.00001 2.06536 R29 2.59096 0.00000 0.00000 -0.00001 -0.00001 2.59095 R30 2.04168 -0.00000 0.00001 -0.00001 -0.00000 2.04167 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00004 -0.00004 2.70172 R33 2.64775 -0.00000 0.00001 -0.00003 -0.00003 2.64773 R34 2.64694 -0.00000 -0.00001 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 0.00000 -0.00003 -0.00003 2.61625 R36 2.05125 -0.00000 0.00001 -0.00002 -0.00001 2.05124 R37 2.64785 -0.00000 0.00000 -0.00003 -0.00003 2.64782 R38 2.05002 -0.00000 0.00000 -0.00001 -0.00001 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00001 -0.00001 2.64593 R40 2.61816 -0.00000 -0.00001 0.00004 0.00003 2.61819 R41 2.05007 -0.00000 -0.00001 0.00003 0.00002 2.05009 R42 2.04910 -0.00000 -0.00001 0.00002 0.00001 2.04911 R43 2.63422 0.00000 -0.00000 0.00001 0.00001 2.63422 R44 2.63652 0.00000 -0.00001 0.00003 0.00002 2.63653 R45 2.61992 -0.00000 0.00000 -0.00001 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00001 0.00001 2.61622 R51 2.04923 -0.00000 -0.00000 0.00001 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00002 0.00002 1.56257 A2 1.86338 -0.00000 -0.00001 -0.00001 -0.00002 1.86335 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00001 -0.00002 -0.00002 2.10021 A5 2.26390 0.00000 -0.00001 0.00003 0.00002 2.26392 A6 1.78351 -0.00000 -0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 0.00000 0.00000 0.00003 0.00003 1.78420 A8 1.96240 0.00000 -0.00000 -0.00001 -0.00001 1.96238 A9 2.01405 -0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00004 -0.00004 2.12026 A11 2.14882 0.00000 0.00000 0.00003 0.00004 2.14886 A12 1.92745 -0.00000 -0.00000 -0.00002 -0.00002 1.92743 A13 2.14417 -0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21156 0.00000 0.00000 0.00001 0.00002 2.21158 A15 1.95209 0.00000 -0.00000 -0.00002 -0.00002 1.95207 A16 1.91235 -0.00000 -0.00001 0.00003 0.00002 1.91238 A17 1.85490 0.00000 0.00001 -0.00005 -0.00004 1.85486 A18 1.92671 0.00000 0.00001 -0.00001 -0.00001 1.92670 A19 1.91590 -0.00000 -0.00000 0.00005 0.00004 1.91594 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 -0.00000 -0.00001 -0.00001 1.92008 A22 1.92681 -0.00000 0.00000 -0.00002 -0.00002 1.92680 A23 1.86847 0.00000 -0.00001 -0.00000 -0.00001 1.86847 A24 1.91610 -0.00000 0.00001 0.00002 0.00003 1.91613 A25 1.90543 -0.00000 -0.00000 0.00002 0.00002 1.90545 A26 1.92634 0.00000 0.00000 -0.00002 -0.00002 1.92632 A27 1.93710 -0.00000 -0.00001 0.00001 0.00001 1.93710 A28 1.92197 0.00000 0.00001 0.00001 0.00002 1.92199 A29 1.88710 0.00000 0.00000 0.00001 0.00001 1.88712 A30 1.91513 0.00000 -0.00000 0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00001 -0.00003 -0.00004 1.90897 A32 1.89275 -0.00000 0.00000 0.00001 0.00001 1.89276 A33 1.91514 0.00000 0.00000 0.00001 0.00001 1.91515 A34 1.93201 0.00000 -0.00001 0.00001 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00001 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00001 1.90127 A37 1.89359 0.00000 -0.00000 0.00001 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00002 -0.00001 1.89406 A39 1.98236 -0.00000 0.00000 -0.00000 0.00000 1.98237 A40 2.14004 -0.00000 -0.00001 -0.00000 -0.00001 2.14003 A41 2.16073 0.00000 0.00001 0.00000 0.00001 2.16074 A42 1.92787 0.00000 -0.00000 -0.00001 -0.00001 1.92785 A43 2.11160 -0.00000 0.00001 -0.00001 -0.00000 2.11160 A44 2.24339 0.00000 -0.00001 0.00002 0.00001 2.24341 A45 1.98950 -0.00000 -0.00000 0.00001 0.00001 1.98951 A46 2.08478 -0.00000 0.00001 -0.00001 -0.00001 2.08477 A47 2.20883 0.00000 -0.00000 0.00000 -0.00000 2.20883 A48 2.11808 0.00000 -0.00001 0.00002 0.00001 2.11809 A49 2.09056 -0.00000 0.00001 -0.00003 -0.00002 2.09054 A50 2.07454 -0.00000 -0.00000 0.00001 0.00001 2.07455 A51 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 -0.00000 -0.00000 -0.00001 2.09635 A53 2.07785 -0.00000 0.00000 0.00001 0.00001 2.07786 A54 2.09212 -0.00000 -0.00001 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3.13833 0.00000 0.00000 -0.00005 -0.00005 3.13828 D117 -0.00045 -0.00000 0.00000 -0.00001 -0.00001 -0.00046 D118 3.14120 -0.00000 0.00001 -0.00005 -0.00004 3.14116 D119 -3.13982 -0.00000 -0.00001 0.00005 0.00004 -3.13978 D120 0.00184 0.00000 -0.00000 0.00001 0.00001 0.00185 D121 3.13380 0.00000 0.00002 -0.00004 -0.00002 3.13378 D122 0.00103 0.00000 0.00001 0.00002 0.00003 0.00107 D123 -0.00786 -0.00000 0.00001 0.00000 0.00001 -0.00785 D124 -3.14062 -0.00000 0.00000 0.00006 0.00007 -3.14056 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001318 0.000006 NO RMS Displacement 0.000307 0.000004 NO Predicted change in Energy=-1.624997D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989698 7.932241 6.655015 2 9 0 -2.048424 10.786428 2.831961 3 9 0 2.369460 9.510161 -0.033360 4 8 0 1.063225 8.401696 4.432357 5 7 0 1.116305 11.122622 5.115039 6 7 0 2.082311 10.826395 6.007107 7 7 0 2.796757 12.408992 4.554752 8 7 0 -0.504034 7.371619 6.474150 9 7 0 3.790313 4.335806 11.992716 10 6 0 3.064162 11.625020 5.630278 11 6 0 1.562685 12.059045 4.254324 12 6 0 -0.124437 10.393359 5.118272 13 6 0 -0.076270 9.167797 4.167940 14 6 0 -1.366580 8.305687 4.350731 15 6 0 -1.345642 7.084242 3.426973 16 6 0 -1.491356 7.859146 5.778523 17 6 0 -2.204584 7.261667 8.025112 18 6 0 -0.879944 7.033716 7.754535 19 6 0 3.001864 4.798427 11.275903 20 6 0 0.115735 6.469367 8.673849 21 6 0 -0.119676 6.404954 10.053546 22 6 0 0.820814 5.856586 10.908822 23 6 0 2.028368 5.365122 10.395461 24 6 0 2.278217 5.434840 9.019530 25 6 0 1.329059 5.982086 8.171480 26 6 0 0.036554 9.653986 2.730903 27 6 0 1.163671 9.344230 1.971420 28 6 0 1.277871 9.822054 0.674983 29 6 0 0.301269 10.612776 0.089118 30 6 0 -0.827817 10.930053 0.836597 31 6 0 -0.939437 10.449738 2.130247 32 1 0 4.008256 11.646604 6.157032 33 1 0 0.960236 12.445549 3.443598 34 1 0 0.944416 8.018668 5.319618 35 1 0 -2.230707 8.930511 4.106687 36 1 0 -2.752001 7.052018 8.932670 37 1 0 -1.039102 6.805933 10.468415 38 1 0 0.634160 5.812856 11.976570 39 1 0 3.215196 5.057368 8.623925 40 1 0 1.517068 6.032480 7.104751 41 1 0 1.949359 8.739691 2.406702 42 1 0 0.429785 10.969098 -0.926591 43 1 0 -1.624379 11.544740 0.432139 44 1 0 -0.941770 11.060804 4.837324 45 1 0 -0.279691 10.058255 6.145610 46 1 0 -0.449796 6.490579 3.621002 47 1 0 -2.227598 6.459836 3.592079 48 1 0 -1.333532 7.398160 2.380152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862933 0.000000 3 F 8.714629 5.418175 0.000000 4 O 4.646158 4.234450 4.783050 0.000000 5 N 5.423035 3.916756 5.538632 2.805764 0.000000 6 N 5.875473 5.210193 6.188874 3.065540 1.347851 7 N 7.611535 5.392263 5.443949 4.367898 2.189198 8 N 2.554512 5.226050 7.428191 2.772414 4.306124 9 N 9.348473 12.634112 13.168875 9.007081 10.025649 10 C 7.164909 5.888323 6.085396 3.978515 2.076541 11 C 6.596819 4.084455 5.052913 3.695586 1.347952 12 C 4.077793 3.013875 5.791275 2.418210 1.439193 13 C 4.024947 2.879964 4.873369 1.398312 2.478018 14 C 2.843184 2.987582 5.884642 2.433071 3.831971 15 C 3.720521 3.814986 5.626808 2.923888 5.021878 16 C 1.737414 4.190648 7.170058 2.938096 4.229702 17 C 1.715587 6.278306 9.535018 4.988600 5.865475 18 C 2.543099 6.299200 8.794471 4.084623 5.260332 19 C 8.189762 11.517886 12.267836 7.973456 9.028124 20 C 3.982387 7.579462 9.494272 4.756248 5.942983 21 C 4.703153 8.664217 10.843606 6.081448 6.940669 22 C 6.076448 9.887949 11.639513 6.962826 7.834945 23 C 6.764763 10.159592 11.227555 6.760983 7.865337 24 C 6.291174 9.254475 9.928312 5.596481 6.996138 25 C 4.975383 7.937226 8.991616 4.461640 5.984330 26 C 5.246070 2.374819 3.619985 2.348878 3.001142 27 C 6.417184 3.624641 2.345337 2.637170 3.612099 28 C 7.585797 4.080050 1.338131 4.022604 4.629436 29 C 7.818359 3.615854 2.346950 4.932866 5.117041 30 C 6.893083 2.343499 3.604927 4.785197 4.703377 31 C 5.569101 1.354849 4.063594 3.674893 3.686167 32 H 7.938251 6.962712 6.750630 4.709261 3.118283 33 H 6.803317 3.489816 4.763575 4.164252 2.137337 34 H 4.155479 4.775564 5.736695 0.973683 3.115434 35 H 2.840173 2.258889 6.215909 3.351969 4.126090 36 H 2.453366 7.187452 10.614213 6.052305 6.790280 37 H 4.428930 8.670553 11.367428 6.587886 7.206817 38 H 6.778133 10.749723 12.685415 7.987575 8.689459 39 H 7.116334 9.699209 9.771961 5.777954 7.314706 40 H 4.911445 7.319117 7.985829 3.600118 5.479882 41 H 6.564634 4.511346 2.593070 2.236683 3.702355 42 H 8.854158 4.505730 2.586252 5.975878 6.082448 43 H 7.323826 2.552254 4.506323 5.753580 5.442342 44 H 4.157634 2.306825 6.090345 3.354827 2.077648 45 H 3.481891 3.826083 6.745226 2.735480 2.035622 46 H 4.211262 4.651076 5.515473 2.569026 5.112791 47 H 3.482865 4.396508 6.601608 3.912340 5.936553 48 H 4.615472 3.492214 4.898749 3.311053 5.230002 6 7 8 9 10 6 N 0.000000 7 N 2.263709 0.000000 8 N 4.340828 6.320952 0.000000 9 N 8.992916 11.022104 7.623132 0.000000 10 C 1.320542 1.357524 5.615653 9.702605 0.000000 11 C 2.204923 1.317442 5.583092 11.157664 2.082321 12 C 2.418116 3.593565 3.333678 9.963794 3.456343 13 C 3.285263 4.348477 2.954292 9.976258 4.247198 14 C 4.581746 5.849112 2.474950 10.037601 5.682137 15 C 5.693123 6.839906 3.174299 10.358759 6.702207 16 C 4.650582 6.370763 1.302453 8.884039 5.912404 17 C 5.929342 7.971935 2.304222 7.761529 7.248017 18 C 5.119851 7.256054 1.376543 6.859461 6.414710 19 C 8.058672 10.155621 6.478384 1.161676 8.858856 20 C 5.473813 7.709344 2.456999 5.391612 6.673627 21 C 6.385261 8.648166 3.727499 4.830090 7.546602 22 C 7.093461 9.338767 4.869996 3.507923 8.134523 23 C 7.006145 9.182614 5.080922 2.591363 7.935122 24 C 6.179154 8.297103 4.239220 3.512000 7.100920 25 C 5.359033 7.519307 2.858664 4.834237 6.427363 26 C 4.036480 4.305253 4.417390 11.320553 4.632252 27 C 4.396302 4.328203 5.191051 11.506951 4.711805 28 C 5.485195 4.904270 6.542947 12.825847 5.567447 29 C 6.183877 5.421784 7.205709 13.902137 6.273968 30 C 5.934118 5.399025 6.674525 13.757550 6.213683 31 C 4.929794 4.865804 5.341712 12.530722 5.446128 32 H 2.098686 2.148549 6.223891 9.356841 1.081318 33 H 3.232999 2.146814 6.088768 12.118774 3.143460 34 H 3.106571 4.826089 1.962046 8.135898 4.194713 35 H 5.080167 6.129926 3.319100 10.934050 6.133298 36 H 6.795249 8.868598 3.346613 7.716448 8.102214 37 H 6.768353 9.004415 4.069453 5.634560 7.966677 38 H 7.928885 10.162146 5.831111 3.484715 8.942124 39 H 6.435281 8.413063 4.879545 3.492873 7.219334 40 H 4.950348 6.985699 2.505155 5.651420 5.986992 41 H 4.163523 4.335433 4.943167 10.708641 4.467590 42 H 7.129332 6.141741 8.281597 14.906448 7.096669 43 H 6.733189 6.106498 7.428056 14.660646 7.000679 44 H 3.250909 3.984224 4.059668 10.900360 4.122452 45 H 2.487625 4.185848 2.715931 9.137834 3.728494 46 H 5.559169 6.814661 2.986575 9.628456 6.538163 47 H 6.593520 7.846231 3.479706 10.549761 7.670470 48 H 6.047775 6.848110 4.177271 11.315175 6.911539 11 12 13 14 15 11 C 0.000000 12 C 2.523351 0.000000 13 C 3.324598 1.551597 0.000000 14 C 4.762099 2.547628 1.562545 0.000000 15 C 5.821644 3.911787 2.549811 1.531566 0.000000 16 C 5.411978 2.954087 2.511775 1.501185 2.480221 17 C 7.171192 4.752286 4.800086 3.910665 4.681040 18 C 6.593318 4.336804 4.250159 3.666142 4.352840 19 C 10.202470 8.887826 8.893224 8.907422 9.259128 20 C 7.271202 5.300710 5.255626 4.925309 5.481186 21 C 8.272247 6.345418 6.501964 6.139190 6.773174 22 C 9.127060 7.416622 7.563621 7.334258 7.885349 23 C 9.096100 7.600425 7.594199 7.530694 7.930898 24 C 8.191415 6.751257 6.558696 6.582096 6.865098 25 C 7.233818 5.558243 5.305849 5.221467 5.556899 26 C 3.230200 2.504419 1.521244 2.531904 2.999760 27 C 3.569465 3.558450 2.528494 3.625171 3.677340 28 C 4.230476 4.694216 3.802959 4.775313 4.685284 29 C 4.586045 5.051906 4.343649 5.125010 5.128756 30 C 4.320877 4.372130 3.842943 4.418903 4.665667 31 C 3.655432 3.097692 2.557464 3.116081 3.629471 32 H 3.125896 4.441711 5.175358 6.581285 7.545369 33 H 1.081483 2.862260 3.513215 4.834814 5.836177 34 H 4.223951 2.611924 1.920588 2.522265 3.114421 35 H 4.919283 2.756737 2.168330 1.093928 2.157327 36 H 8.097762 5.711241 5.859923 4.948255 5.682568 37 H 8.542799 6.506172 6.797164 6.307342 7.053604 38 H 9.975477 8.282073 8.528484 8.268651 8.867449 39 H 8.417107 7.205245 6.898201 7.057226 7.205399 40 H 6.666821 5.065363 4.581898 4.589937 4.777799 41 H 3.818552 3.793133 2.718163 3.868212 3.826029 42 H 5.414178 6.097459 5.427248 6.178254 6.098997 43 H 5.003097 5.053251 4.690704 5.090510 5.379848 44 H 2.758382 1.091993 2.186468 2.829825 4.238543 45 H 3.312774 1.091706 2.178411 2.733937 4.167972 46 H 5.954745 4.192775 2.757926 2.160466 1.092073 47 H 6.793817 4.714356 3.506120 2.173493 1.093156 48 H 5.798659 4.234433 2.812207 2.169765 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227057 1.371074 0.000000 19 C 7.731637 6.613796 5.697805 0.000000 20 C 3.591259 2.536233 1.467994 4.229949 0.000000 21 C 4.719322 3.032383 2.501760 3.717405 1.401118 22 C 5.972968 4.409430 3.771968 2.451821 2.422342 23 C 6.318602 5.208966 4.268135 1.429690 2.800263 24 C 5.530919 4.941828 3.759069 2.453549 2.421997 25 C 4.147812 3.761035 2.481827 3.719780 1.400705 26 C 3.852784 6.226920 5.739569 10.265794 6.742898 27 C 4.873261 7.233905 6.554330 10.517446 7.367873 28 C 6.129253 8.526867 7.908922 11.857001 8.750595 29 C 6.570031 8.971579 8.541870 12.893565 9.534142 30 C 5.856055 8.187019 7.939900 12.698125 9.067002 31 C 4.508403 6.820104 6.580681 11.450510 7.731460 32 H 6.688336 7.830503 6.908346 8.608902 6.949092 33 H 5.700638 7.607824 7.159495 11.135157 7.986455 34 H 2.483752 4.220064 3.198005 7.076749 3.786543 35 H 2.118844 4.259081 4.327723 9.790382 5.694031 36 H 3.491321 1.080407 2.211997 6.608810 2.937750 37 H 4.827927 2.745137 2.728070 4.583833 2.160415 38 H 6.864467 5.076568 4.648505 2.669462 3.407013 39 H 6.172350 5.881457 4.629467 2.673116 3.406302 40 H 3.761144 4.025998 2.677753 4.596304 2.148645 41 H 4.897250 7.141871 6.286066 9.762380 6.913298 42 H 7.636828 10.040813 9.621048 13.913793 10.607293 43 H 6.495007 8.736966 8.632554 13.583154 9.834286 44 H 3.382087 5.117630 4.973066 9.809430 6.076063 45 H 2.537512 3.880547 3.478042 8.047006 4.407774 46 H 2.759116 4.803128 4.191195 8.565911 5.084440 47 H 2.698270 4.505024 4.412657 9.441858 5.596042 48 H 3.433124 5.713399 5.405789 10.231747 6.524849 21 22 23 24 25 21 C 0.000000 22 C 1.384459 0.000000 23 C 2.410861 1.401165 0.000000 24 C 2.785714 2.423080 1.400168 0.000000 25 C 2.412431 2.786952 2.411590 1.385484 0.000000 26 C 8.012597 9.050616 9.005949 7.897662 6.689790 27 C 8.695233 9.599914 9.356573 8.136424 7.054935 28 C 10.079045 10.984775 10.719849 9.480495 8.422911 29 C 10.824638 11.830353 11.693650 10.510547 9.371458 30 C 10.292236 11.397708 11.423577 10.334660 9.106865 31 C 8.933698 10.062748 10.147657 9.108497 7.848725 32 H 7.726418 8.140246 7.832066 7.054995 6.582010 33 H 9.019224 9.958084 9.980068 9.054178 8.016561 34 H 5.113359 5.994087 5.829275 4.705799 3.525441 35 H 6.797060 8.064108 8.390495 7.529020 6.155298 36 H 2.933290 4.254320 5.276107 5.284496 4.287099 37 H 1.085470 2.134129 3.389784 3.870887 3.400415 38 H 2.148690 1.084822 2.155039 3.404395 3.871722 39 H 3.870553 3.404786 2.154440 1.084859 2.148796 40 H 3.393090 3.871261 3.396405 2.145437 1.084343 41 H 8.258700 9.048312 8.672614 7.399979 6.420423 42 H 11.903643 12.898359 12.733769 11.531263 10.414119 43 H 11.011494 12.169427 12.279985 11.238524 9.978142 44 H 7.040011 8.188631 8.494434 7.714314 6.485881 45 H 5.352026 6.446187 6.738982 6.014838 4.827772 46 H 6.441578 7.424871 7.300770 6.140093 4.912203 47 H 6.796830 7.949305 8.099237 7.128127 5.817987 48 H 7.832042 8.930614 8.926410 7.809014 6.529482 26 27 28 29 30 26 C 0.000000 27 C 1.393972 0.000000 28 C 2.407472 1.386401 0.000000 29 C 2.822832 2.428170 1.386445 0.000000 30 C 2.442105 2.787235 2.384890 1.390764 0.000000 31 C 1.395194 2.381268 2.725479 2.394189 1.384446 32 H 5.610998 5.559850 6.390371 7.185411 7.225515 33 H 3.025549 3.439022 3.827381 3.878896 3.505755 34 H 3.193732 3.607716 4.993598 5.873769 5.631558 35 H 2.748940 4.031418 4.988142 5.038033 4.081636 36 H 7.280671 8.309375 9.596997 10.010487 9.180851 37 H 8.314898 9.137509 10.506029 11.136357 10.479739 38 H 10.029645 10.623277 12.008909 12.824257 12.345934 39 H 8.121599 8.175681 9.467900 10.592283 10.558260 40 H 5.868370 6.119122 7.467261 8.466190 8.293036 41 H 2.144730 1.082701 2.149710 3.405267 3.869834 42 H 3.906586 3.402537 2.144762 1.084042 2.166084 43 H 3.408514 3.871028 3.383737 2.166643 1.084407 44 H 2.715375 3.948786 4.877129 4.928624 4.004484 45 H 3.453066 4.474034 5.692938 6.109509 5.407965 46 H 3.322041 3.669839 4.771015 5.480037 5.254021 47 H 4.008815 4.737823 5.665887 5.992730 5.434603 48 H 2.662501 3.192221 3.949973 4.272606 3.887490 31 32 33 34 35 31 C 0.000000 32 H 6.490543 0.000000 33 H 3.052361 4.158300 0.000000 34 H 4.430698 4.821857 4.808012 0.000000 35 H 2.807445 7.106739 4.793464 3.519100 0.000000 36 H 7.816831 8.632233 8.544049 5.258521 5.204862 37 H 9.100126 8.215591 9.227712 5.649352 6.812147 38 H 10.996680 8.904166 10.812519 7.019749 8.936571 39 H 9.407788 7.080433 9.300852 4.984394 8.066259 40 H 7.091704 6.214706 7.405508 2.731222 5.606495 41 H 3.368357 5.172445 3.973274 3.164627 4.516560 42 H 3.389507 7.965061 4.643257 6.927121 6.047143 43 H 2.133482 8.031896 4.069469 6.551285 4.550179 44 H 2.775189 5.156312 2.734523 3.611773 2.594868 45 H 4.087990 4.572688 3.812802 2.518058 3.038993 46 H 4.258760 7.272569 6.122199 2.676597 3.059543 47 H 4.440229 8.506904 6.783295 3.933956 2.523701 48 H 3.087052 7.800564 5.645213 3.770217 2.476680 36 37 38 39 40 36 H 0.000000 37 H 2.313676 0.000000 38 H 4.718785 2.461816 0.000000 39 H 6.299317 4.955671 4.297993 0.000000 40 H 4.754545 4.294936 4.956046 2.478381 0.000000 41 H 8.218228 8.812579 10.093488 7.335919 5.439442 42 H 11.075752 12.220300 13.896768 11.572356 9.489722 43 H 9.680656 11.114211 13.085465 11.515765 9.207467 44 H 6.009922 7.058512 8.999631 8.225568 6.039135 45 H 4.787220 5.462687 7.270395 6.585223 4.511669 46 H 5.816285 6.879956 8.452797 6.365178 4.026774 47 H 5.398850 6.986867 8.883013 7.543898 5.152088 48 H 6.713222 8.115259 9.923520 8.071861 5.684438 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953665 2.529248 0.000000 44 H 4.433297 5.925562 4.483949 0.000000 45 H 4.548265 7.165823 6.054880 1.776251 0.000000 46 H 3.505563 6.442934 6.090405 4.754833 4.373887 47 H 4.904062 6.914731 6.017088 4.936892 4.823223 48 H 3.546517 5.176431 4.590585 4.427881 4.729203 46 47 48 46 H 0.000000 47 H 1.778303 0.000000 48 H 1.773246 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340580 0.0735389 0.0657708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5212399162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4838242927 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000255 -0.000146 0.000133 Rot= 1.000000 0.000005 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014429 0.000003583 -0.000001592 2 9 -0.000008134 0.000002173 0.000003432 3 9 0.000002286 0.000000992 0.000000051 4 8 -0.000003388 0.000004690 0.000005240 5 7 0.000003687 0.000009574 -0.000000213 6 7 -0.000003609 0.000005678 -0.000006621 7 7 0.000000808 0.000023899 -0.000015604 8 7 0.000001527 0.000002820 0.000012281 9 7 0.000008369 -0.000002499 0.000008614 10 6 -0.000008553 -0.000021283 0.000014397 11 6 -0.000002840 -0.000013912 0.000006581 12 6 0.000001705 0.000001516 0.000001247 13 6 0.000003454 -0.000012399 0.000000307 14 6 -0.000005390 0.000000414 -0.000000247 15 6 -0.000004008 0.000000489 -0.000003725 16 6 0.000005420 -0.000003380 -0.000006963 17 6 -0.000000295 -0.000002021 -0.000001209 18 6 0.000006407 -0.000003790 -0.000003003 19 6 0.000002545 -0.000001638 0.000000187 20 6 0.000004636 -0.000001986 -0.000017465 21 6 -0.000006124 0.000004270 -0.000003143 22 6 -0.000005186 -0.000001437 0.000012095 23 6 -0.000000258 -0.000003140 -0.000007478 24 6 -0.000002285 0.000002108 -0.000021028 25 6 0.000005478 -0.000005636 0.000008190 26 6 -0.000001286 0.000006405 -0.000003915 27 6 -0.000004161 0.000005727 0.000002572 28 6 -0.000001816 -0.000001400 -0.000001649 29 6 0.000001746 0.000001874 0.000001618 30 6 -0.000000780 0.000000819 0.000000737 31 6 0.000016814 -0.000004371 -0.000003723 32 1 0.000006065 0.000003498 0.000002500 33 1 0.000000628 -0.000000697 0.000000998 34 1 -0.000000986 -0.000001905 -0.000005863 35 1 0.000002570 -0.000000512 0.000003322 36 1 0.000000331 0.000001064 0.000001385 37 1 -0.000003816 0.000002339 0.000002492 38 1 0.000001144 -0.000000932 0.000003523 39 1 -0.000004385 0.000004204 0.000006699 40 1 0.000000390 0.000001489 0.000006048 41 1 0.000001529 -0.000000685 0.000000338 42 1 -0.000000334 -0.000000587 -0.000000440 43 1 0.000000065 -0.000002149 0.000000702 44 1 0.000000654 0.000002247 -0.000000176 45 1 -0.000004890 -0.000005243 -0.000003310 46 1 0.000003273 -0.000001824 0.000002101 47 1 0.000003447 0.000001860 -0.000001095 48 1 0.000001977 -0.000000308 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023899 RMS 0.000005972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018914 RMS 0.000003380 Search for a local minimum. Step number 127 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= 8.68D-09 DEPred=-1.62D-10 R=-5.34D+01 Trust test=-5.34D+01 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00260 0.00282 0.00295 0.00400 Eigenvalues --- 0.00689 0.00847 0.00998 0.01324 0.01540 Eigenvalues --- 0.01666 0.01852 0.01897 0.01933 0.02032 Eigenvalues --- 0.02051 0.02098 0.02137 0.02159 0.02172 Eigenvalues --- 0.02204 0.02209 0.02215 0.02226 0.02265 Eigenvalues --- 0.02268 0.02326 0.02376 0.02401 0.02481 Eigenvalues --- 0.02622 0.03316 0.03552 0.04317 0.04480 Eigenvalues --- 0.04759 0.05116 0.05192 0.05245 0.05505 Eigenvalues --- 0.05550 0.05634 0.05716 0.06815 0.06995 Eigenvalues --- 0.07288 0.08071 0.08485 0.09371 0.11459 Eigenvalues --- 0.12672 0.13687 0.14136 0.14305 0.14954 Eigenvalues --- 0.15249 0.15460 0.15569 0.15681 0.15843 Eigenvalues --- 0.15865 0.15914 0.16000 0.17140 0.17651 Eigenvalues --- 0.17927 0.19012 0.19449 0.19822 0.20034 Eigenvalues --- 0.21376 0.21619 0.22135 0.22280 0.22409 Eigenvalues --- 0.22668 0.23263 0.23692 0.23809 0.23923 Eigenvalues --- 0.24695 0.24890 0.25635 0.26125 0.27351 Eigenvalues --- 0.27651 0.28540 0.29811 0.29953 0.30654 Eigenvalues --- 0.31151 0.32716 0.33552 0.34020 0.34105 Eigenvalues --- 0.34363 0.34584 0.34746 0.34781 0.35272 Eigenvalues --- 0.35329 0.35484 0.35591 0.35651 0.35798 Eigenvalues --- 0.36092 0.36369 0.36504 0.36762 0.37496 Eigenvalues --- 0.38384 0.39093 0.39668 0.40993 0.41871 Eigenvalues --- 0.41945 0.43647 0.44975 0.45315 0.45640 Eigenvalues --- 0.46011 0.46752 0.46911 0.47130 0.47767 Eigenvalues --- 0.48065 0.48190 0.49193 0.50533 0.50889 Eigenvalues --- 0.51251 0.52273 0.53346 0.55071 0.57486 Eigenvalues --- 0.59056 0.64735 1.24900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-9.61994948D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04207 0.94285 0.00981 0.00527 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026401 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28324 0.00001 0.00003 0.00000 0.00004 3.28327 R2 3.24199 0.00001 0.00002 -0.00000 0.00002 3.24201 R3 2.56029 0.00001 0.00003 0.00000 0.00003 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64243 -0.00001 -0.00002 -0.00000 -0.00002 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54707 -0.00001 -0.00001 -0.00000 -0.00001 2.54706 R8 2.54726 -0.00001 -0.00002 0.00000 -0.00002 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49546 -0.00000 -0.00002 -0.00000 -0.00002 2.49545 R11 2.56535 0.00002 0.00006 0.00000 0.00006 2.56541 R12 2.48961 0.00000 0.00001 -0.00000 0.00001 2.48961 R13 2.46128 0.00001 0.00000 0.00000 0.00000 2.46128 R14 2.60129 -0.00001 -0.00001 0.00000 -0.00001 2.60127 R15 2.19525 0.00001 0.00001 0.00000 0.00001 2.19526 R16 2.04340 0.00001 0.00002 -0.00000 0.00002 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93209 -0.00000 0.00001 0.00000 0.00001 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95278 -0.00000 0.00001 -0.00000 0.00001 2.95279 R22 2.87473 0.00000 0.00001 0.00000 0.00001 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00001 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00001 -0.00000 -0.00001 2.06722 R26 2.06372 0.00000 0.00001 0.00000 0.00001 2.06373 R27 2.06576 -0.00000 -0.00001 0.00000 -0.00001 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59095 0.00001 0.00001 0.00000 0.00001 2.59096 R30 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70172 0.00001 0.00004 -0.00000 0.00004 2.70176 R33 2.64773 0.00001 0.00002 -0.00000 0.00002 2.64775 R34 2.64695 -0.00000 -0.00001 -0.00000 -0.00001 2.64694 R35 2.61625 0.00001 0.00003 0.00000 0.00003 2.61628 R36 2.05124 0.00001 0.00001 -0.00000 0.00001 2.05125 R37 2.64782 0.00001 0.00003 0.00000 0.00003 2.64784 R38 2.05002 0.00000 0.00001 0.00000 0.00001 2.05002 R39 2.64593 0.00001 0.00001 -0.00000 0.00001 2.64595 R40 2.61819 -0.00001 -0.00003 -0.00000 -0.00003 2.61816 R41 2.05009 -0.00001 -0.00002 -0.00000 -0.00002 2.05007 R42 2.04911 -0.00001 -0.00001 -0.00000 -0.00001 2.04910 R43 2.63422 -0.00000 -0.00001 0.00000 -0.00001 2.63422 R44 2.63653 -0.00001 -0.00002 0.00000 -0.00002 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00001 -0.00000 0.00001 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 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1.92670 0.00000 0.00001 0.00000 0.00001 1.92671 A19 1.91594 -0.00001 -0.00004 -0.00000 -0.00005 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92008 0.00000 0.00001 -0.00000 0.00001 1.92009 A22 1.92680 -0.00000 0.00002 0.00000 0.00002 1.92681 A23 1.86847 -0.00000 0.00001 0.00000 0.00001 1.86848 A24 1.91613 -0.00000 -0.00003 -0.00000 -0.00003 1.91610 A25 1.90545 -0.00000 -0.00002 -0.00000 -0.00002 1.90543 A26 1.92632 0.00000 0.00002 0.00000 0.00002 1.92634 A27 1.93710 -0.00000 -0.00001 -0.00000 -0.00001 1.93710 A28 1.92199 0.00000 -0.00002 0.00000 -0.00001 1.92198 A29 1.88712 -0.00000 -0.00001 -0.00000 -0.00001 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90897 0.00000 0.00004 -0.00000 0.00004 1.90901 A32 1.89276 -0.00000 -0.00001 -0.00000 -0.00001 1.89275 A33 1.91515 -0.00000 -0.00001 -0.00000 -0.00001 1.91514 A34 1.93201 -0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A36 1.90127 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00107 D116 3.13828 0.00000 0.00005 0.00000 0.00005 3.13833 D117 -0.00046 0.00000 0.00001 -0.00000 0.00001 -0.00046 D118 3.14116 0.00000 0.00004 0.00000 0.00004 3.14120 D119 -3.13978 -0.00000 -0.00004 -0.00000 -0.00004 -3.13982 D120 0.00185 0.00000 -0.00001 0.00000 -0.00000 0.00184 D121 3.13378 0.00000 0.00002 0.00000 0.00002 3.13380 D122 0.00107 -0.00000 -0.00003 -0.00000 -0.00003 0.00103 D123 -0.00785 -0.00000 -0.00001 -0.00000 -0.00001 -0.00786 D124 -3.14056 -0.00000 -0.00006 -0.00000 -0.00007 -3.14062 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001122 0.000006 NO RMS Displacement 0.000264 0.000004 NO Predicted change in Energy=-8.725063D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989580 7.932674 6.655196 2 9 0 -2.048458 10.786314 2.831778 3 9 0 2.369594 9.510068 -0.033299 4 8 0 1.063264 8.401871 4.432475 5 7 0 1.116148 11.122841 5.115050 6 7 0 2.082052 10.826809 6.007283 7 7 0 2.796579 12.409277 4.554800 8 7 0 -0.504006 7.371624 6.474171 9 7 0 3.790326 4.335370 11.992554 10 6 0 3.063896 11.625441 5.630485 11 6 0 1.562581 12.059157 4.254258 12 6 0 -0.124552 10.393506 5.118204 13 6 0 -0.076254 9.167880 4.167954 14 6 0 -1.366541 8.305733 4.350765 15 6 0 -1.345535 7.084248 3.427067 16 6 0 -1.491304 7.859257 5.778579 17 6 0 -2.204445 7.262043 8.025265 18 6 0 -0.879865 7.033832 7.754591 19 6 0 3.001848 4.797975 11.275754 20 6 0 0.115780 6.469314 8.673839 21 6 0 -0.119552 6.404984 10.053566 22 6 0 0.820890 5.856433 10.908802 23 6 0 2.028326 5.364733 10.395352 24 6 0 2.278094 5.434404 9.019397 25 6 0 1.328984 5.981800 8.171415 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163767 9.344270 1.971471 28 6 0 1.277962 9.821958 0.674982 29 6 0 0.301316 10.612543 0.089008 30 6 0 -0.827805 10.929817 0.836435 31 6 0 -0.939403 10.449641 2.130135 32 1 0 4.007929 11.647198 6.157360 33 1 0 0.960213 12.445488 3.443393 34 1 0 0.944311 8.018632 5.319624 35 1 0 -2.230676 8.930532 4.106706 36 1 0 -2.751804 7.052587 8.932905 37 1 0 -1.038859 6.806185 10.468502 38 1 0 0.634329 5.812774 11.976575 39 1 0 3.215009 5.056819 8.623776 40 1 0 1.516955 6.032189 7.104686 41 1 0 1.949478 8.739804 2.406818 42 1 0 0.429801 10.968729 -0.926753 43 1 0 -1.624430 11.544364 0.431895 44 1 0 -0.941881 11.060912 4.837144 45 1 0 -0.279918 10.058418 6.145529 46 1 0 -0.449777 6.490512 3.621310 47 1 0 -2.227572 6.459929 3.592031 48 1 0 -1.333179 7.398113 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862869 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646093 4.234455 4.783067 0.000000 5 N 5.422750 3.916799 5.538742 2.805777 0.000000 6 N 5.875139 5.210238 6.189112 3.065660 1.347844 7 N 7.611259 5.392328 5.444114 4.367911 2.189211 8 N 2.554530 5.226133 7.428168 2.772412 4.306245 9 N 9.348535 12.634314 13.168793 9.007114 10.026019 10 C 7.164575 5.888383 6.085664 3.978587 2.076536 11 C 6.596554 4.084505 5.052947 3.695513 1.347943 12 C 4.077551 3.013877 5.791305 2.418210 1.439193 13 C 4.024869 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987577 5.884654 2.433079 3.831968 15 C 3.720689 3.814940 5.626804 2.923917 5.021893 16 C 1.737434 4.190671 7.170051 2.938068 4.229665 17 C 1.715597 6.278306 9.534983 4.988514 5.865276 18 C 2.543125 6.299272 8.794428 4.084573 5.260346 19 C 8.189817 11.518096 12.267772 7.973496 9.028514 20 C 3.982412 7.579584 9.494215 4.756225 5.943150 21 C 4.703171 8.664350 10.843534 6.081388 6.940755 22 C 6.076481 9.888135 11.639463 6.962817 7.835164 23 C 6.764796 10.159791 11.227511 6.761024 7.865714 24 C 6.291200 9.254655 9.928278 5.596564 6.996597 25 C 4.975422 7.937392 8.991600 4.461729 5.984728 26 C 5.246041 2.374825 3.619987 2.348882 3.001180 27 C 6.417178 3.624638 2.345338 2.637187 3.612156 28 C 7.585794 4.080052 1.338132 4.022623 4.629545 29 C 7.818345 3.615856 2.346953 4.932884 5.117173 30 C 6.893048 2.343497 3.604925 4.785202 4.703484 31 C 5.569068 1.354863 4.063583 3.674889 3.686219 32 H 7.937926 6.962790 6.750979 4.709398 3.118294 33 H 6.803089 3.489846 4.763447 4.164101 2.137323 34 H 4.155314 4.775574 5.736689 0.973682 3.115685 35 H 2.840151 2.258888 6.215946 3.351962 4.126040 36 H 2.453375 7.187431 10.614176 6.052204 6.789995 37 H 4.428950 8.670656 11.367337 6.587773 7.206734 38 H 6.778183 10.749919 12.685353 7.987543 8.689619 39 H 7.116373 9.699404 9.771954 5.778095 7.315258 40 H 4.911491 7.319264 7.985829 3.600270 5.480332 41 H 6.564637 4.511350 2.593063 2.236707 3.702408 42 H 8.854137 4.505729 2.586262 5.975898 6.082615 43 H 7.323757 2.552230 4.506329 5.753573 5.442463 44 H 4.157433 2.306818 6.090336 3.354826 2.077632 45 H 3.481496 3.826031 6.745258 2.735477 2.035653 46 H 4.211282 4.651135 5.515681 2.569159 5.112911 47 H 3.483190 4.396326 6.601538 3.912428 5.936565 48 H 4.615702 3.492194 4.898574 3.310915 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340966 6.321060 0.000000 9 N 8.993356 11.022508 7.623168 0.000000 10 C 1.320533 1.357555 5.615754 9.703028 0.000000 11 C 2.204910 1.317445 5.583167 11.157999 2.082320 12 C 2.418122 3.593572 3.333827 9.964134 3.456342 13 C 3.285340 4.348503 2.954343 9.976370 4.247252 14 C 4.581776 5.849126 2.474950 10.037629 5.682158 15 C 5.693209 6.839944 3.174208 10.358618 6.702281 16 C 4.650542 6.370735 1.302456 8.884081 5.912354 17 C 5.929070 7.971725 2.304212 7.761577 7.247733 18 C 5.119835 7.256053 1.376535 6.859498 6.414667 19 C 8.059134 10.156046 6.478417 1.161681 8.859300 20 C 5.473985 7.709496 2.456998 5.391649 6.673758 21 C 6.385296 8.648224 3.727502 4.830126 7.546599 22 C 7.093663 9.338975 4.870022 3.507948 8.134689 23 C 7.006590 9.183020 5.080943 2.591387 7.935542 24 C 6.179749 8.297609 4.239231 3.512034 7.101490 25 C 5.359542 7.519721 2.858689 4.834257 6.427824 26 C 4.036586 4.305298 4.417427 11.320630 4.632349 27 C 4.396470 4.328272 5.191060 11.506954 4.711965 28 C 5.485410 4.904428 6.542946 12.825835 5.567686 29 C 6.184085 5.421982 7.205720 13.902176 6.274216 30 C 5.934269 5.399186 6.674552 13.757647 6.213868 31 C 4.929881 4.865875 5.341760 12.530840 5.446225 32 H 2.098706 2.148565 6.224024 9.357333 1.081327 33 H 3.232983 2.146807 6.088813 12.119064 3.143459 34 H 3.106958 4.826347 1.961943 8.135983 4.195039 35 H 5.080126 6.129906 3.319107 10.934101 6.133264 36 H 6.794864 8.868285 3.346603 7.716488 8.101811 37 H 6.768159 9.004282 4.069456 5.634597 7.966444 38 H 7.928990 10.162279 5.831146 3.484723 8.942189 39 H 6.436024 8.413696 4.879569 3.492871 7.220071 40 H 4.950960 6.986173 2.505179 5.651430 5.987551 41 H 4.163713 4.335486 4.943163 10.708599 4.467758 42 H 7.129581 6.142007 8.281596 14.906477 7.096978 43 H 6.733339 6.106697 7.428069 14.660765 7.000880 44 H 3.250877 3.984206 4.059857 10.900761 4.122419 45 H 2.487657 4.185904 2.716078 9.138264 3.728528 46 H 5.559361 6.814838 2.986321 9.628128 6.538363 47 H 6.593629 7.846258 3.479741 10.549770 7.670557 48 H 6.047746 6.848022 4.177145 11.314918 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411924 2.954070 2.511767 1.501186 2.480221 17 C 7.171003 4.752160 4.800027 3.910668 4.681107 18 C 6.593312 4.336870 4.250167 3.666145 4.352799 19 C 10.202826 8.888181 8.893346 8.907450 9.258978 20 C 7.271332 5.300904 5.255677 4.925310 5.481077 21 C 8.272316 6.345560 6.501992 6.139199 6.773104 22 C 9.127258 7.416867 7.563702 7.334288 7.885258 23 C 9.096442 7.600772 7.594318 7.530712 7.930742 24 C 8.191817 6.751645 6.558834 6.582098 6.864899 25 C 7.234151 5.558598 5.305987 5.221483 5.556733 26 C 3.230167 2.504412 1.521249 2.531927 2.999773 27 C 3.569423 3.558453 2.528498 3.625198 3.677371 28 C 4.230519 4.694245 3.802969 4.775324 4.685271 29 C 4.586152 5.051946 4.343663 5.125007 5.128706 30 C 4.320980 4.372155 3.842950 4.418888 4.665599 31 C 3.655457 3.097691 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175453 6.581346 7.545502 33 H 1.081481 2.862225 3.513113 4.834737 5.836063 34 H 4.224110 2.612100 1.920591 2.522132 3.114200 35 H 4.919234 2.756661 2.168322 1.093923 2.157348 36 H 8.097492 5.711054 5.859845 4.948265 5.682679 37 H 8.542717 6.506191 6.797140 6.307355 7.053593 38 H 9.975626 8.282285 8.528553 8.268693 8.867389 39 H 8.417597 7.205687 6.898375 7.057242 7.205193 40 H 6.667186 5.065743 4.582060 4.589949 4.777611 41 H 3.818485 3.793144 2.718168 3.868246 3.826079 42 H 5.414342 6.097515 5.427263 6.178235 6.098914 43 H 5.003250 5.053277 4.690700 5.090460 5.379728 44 H 2.758365 1.091995 2.186480 2.829825 4.238527 45 H 3.312803 1.091705 2.178380 2.733831 4.167885 46 H 5.954831 4.192831 2.758014 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173486 1.093150 48 H 5.798510 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697836 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318626 5.208978 4.268147 1.429709 2.800275 24 C 5.530930 4.941834 3.759070 2.453570 2.421993 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226892 5.739580 10.265882 6.742933 27 C 4.873267 7.233875 6.554314 10.517463 7.367862 28 C 6.129252 8.526839 7.908902 11.857004 8.750577 29 C 6.570030 8.971559 8.541869 12.893617 9.534154 30 C 5.856053 8.187001 7.939918 12.698232 9.067047 31 C 4.508417 6.820093 6.580714 11.450639 7.731525 32 H 6.688314 7.830214 6.908316 8.609414 6.949244 33 H 5.700574 7.607675 7.159492 11.135466 7.986569 34 H 2.483598 4.219903 3.197892 7.076833 3.786503 35 H 2.118834 4.259066 4.327728 9.790433 5.694045 36 H 3.491324 1.080409 2.211997 6.608838 2.937747 37 H 4.827944 2.745142 2.728079 4.583872 2.160437 38 H 6.864514 5.076600 4.648538 2.669479 3.407052 39 H 6.172373 5.881472 4.629476 2.673092 3.406298 40 H 3.761165 4.026019 2.677763 4.596302 2.148630 41 H 4.897256 7.141834 6.286032 9.762352 6.913257 42 H 7.636814 10.040787 9.621038 13.913835 10.607295 43 H 6.494980 8.736931 8.632564 13.583280 9.834333 44 H 3.382123 5.117577 4.973200 9.809846 6.076319 45 H 2.537404 3.880326 3.478094 8.047450 4.408015 46 H 2.758995 4.803014 4.190965 8.565565 5.084127 47 H 2.698370 4.505273 4.412776 9.441850 5.596084 48 H 3.433132 5.713491 5.405728 10.231492 6.524691 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012620 9.050683 9.006039 7.897759 6.689889 27 C 8.695204 9.599920 9.356599 8.136464 7.054984 28 C 10.079018 10.984780 10.719864 9.480515 8.422940 29 C 10.824653 11.830405 11.693707 10.510596 9.371509 30 C 10.292291 11.397807 11.423683 10.334749 9.106950 31 C 8.933766 10.062862 10.147784 9.108613 7.848837 32 H 7.726405 8.140417 7.832546 7.055665 6.582545 33 H 9.019311 9.958283 9.980365 9.054498 8.016822 34 H 5.113303 5.994101 5.829346 4.705904 3.525531 35 H 6.797086 8.064158 8.390535 7.529040 6.155327 36 H 2.933262 4.254303 5.276101 5.284493 4.287106 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258633 9.048275 8.672600 7.399991 6.420450 42 H 11.903653 12.898406 12.733817 11.531298 10.414156 43 H 11.011560 12.169542 12.280104 11.238617 9.978224 44 H 7.040238 8.188956 8.494837 7.714731 6.486260 45 H 5.352201 6.446490 6.739411 6.015318 4.828208 46 H 6.441295 7.424567 7.300412 6.139706 4.911846 47 H 6.796926 7.949369 8.099216 7.128046 5.817943 48 H 7.831935 8.930467 8.926166 7.808708 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560072 6.390672 7.185707 7.225732 33 H 3.025403 3.438828 3.827267 3.878882 3.505780 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280629 8.309336 9.596964 10.010461 9.180822 37 H 8.314884 9.137449 10.505978 11.136351 10.479771 38 H 10.029704 10.623270 12.008905 12.824309 12.346038 39 H 8.121726 8.175756 9.467947 10.592353 10.558367 40 H 5.868480 6.119193 7.467300 8.466237 8.293108 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692960 6.109528 5.407957 46 H 3.322216 3.670072 4.771212 5.480186 5.254128 47 H 4.008766 4.737807 5.665791 5.992550 5.434386 48 H 2.662393 3.192076 3.949806 4.272453 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052309 4.158300 0.000000 34 H 4.430691 4.822246 4.808071 0.000000 35 H 2.807474 7.106733 4.793398 3.518987 0.000000 36 H 7.816805 8.631807 8.543839 5.258355 5.204848 37 H 9.100166 8.215316 9.227685 5.649242 6.812175 38 H 10.996797 8.904209 10.812690 7.019749 8.936638 39 H 9.407924 7.081316 9.301231 4.984558 8.066291 40 H 7.091808 6.215361 7.405770 2.731359 5.606516 41 H 3.368342 5.172690 3.973062 3.164631 4.516601 42 H 3.389504 7.965424 4.643310 6.927122 6.047156 43 H 2.133472 8.032123 4.069585 6.551269 4.550153 44 H 2.775168 5.156290 2.734512 3.611921 2.594811 45 H 4.087954 4.572745 3.812816 2.518250 3.038812 46 H 4.258878 7.272834 6.122211 2.676360 3.059560 47 H 4.440081 8.507065 6.783139 3.933824 2.523645 48 H 3.086977 7.800566 5.644992 3.769882 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313645 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299326 4.955672 4.297980 0.000000 40 H 4.754566 4.294940 4.956053 2.478379 0.000000 41 H 8.218184 8.812479 10.093431 7.335974 5.439506 42 H 11.075722 12.220293 13.896818 11.572409 9.489749 43 H 9.680610 11.114258 13.085593 11.515873 9.207526 44 H 6.009804 7.058633 8.999936 8.226023 6.039510 45 H 4.786930 5.462701 7.270655 6.585758 4.512123 46 H 5.816209 6.879732 8.452518 6.364809 4.026414 47 H 5.399166 6.987044 8.883122 7.543796 5.152009 48 H 6.713372 8.115237 9.923412 8.071522 5.684141 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925581 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505814 6.443055 6.090452 4.754889 4.373841 47 H 4.904111 6.914500 6.016787 4.936836 4.823156 48 H 3.546361 5.176250 4.590453 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086139994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711986136 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000229 0.000123 -0.000107 Rot= 1.000000 -0.000004 -0.000003 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000124 -0.000000858 -0.000000570 2 9 -0.000000170 -0.000000281 -0.000000203 3 9 0.000000698 0.000000876 0.000000474 4 8 0.000000166 0.000000341 0.000000101 5 7 -0.000000591 0.000000325 0.000000300 6 7 -0.000000567 0.000000345 0.000000483 7 7 -0.000000708 0.000000782 0.000000608 8 7 0.000000154 -0.000000214 -0.000000152 9 7 -0.000000220 0.000000310 0.000000318 10 6 -0.000000743 0.000000475 0.000000778 11 6 -0.000000500 0.000000278 0.000000536 12 6 -0.000000337 -0.000000134 0.000000094 13 6 0.000000172 -0.000000036 0.000000113 14 6 0.000000226 -0.000000330 -0.000000417 15 6 0.000000606 -0.000000152 -0.000000423 16 6 0.000000056 -0.000000383 -0.000000493 17 6 -0.000000206 -0.000000816 -0.000000461 18 6 -0.000000165 -0.000000455 -0.000000284 19 6 0.000000009 0.000000085 0.000000339 20 6 -0.000000255 -0.000000239 -0.000000004 21 6 -0.000000352 -0.000000403 -0.000000266 22 6 -0.000000620 -0.000000194 -0.000000107 23 6 -0.000000246 0.000000035 0.000000193 24 6 0.000000197 0.000000141 -0.000000006 25 6 -0.000000038 0.000000048 -0.000000072 26 6 0.000000225 0.000000059 -0.000000009 27 6 0.000000475 0.000000453 0.000000086 28 6 0.000000522 0.000000566 0.000000259 29 6 0.000000539 0.000000335 0.000000183 30 6 0.000000307 0.000000078 -0.000000101 31 6 0.000000267 -0.000000032 -0.000000169 32 1 -0.000000806 0.000000786 0.000000868 33 1 -0.000000521 0.000000287 0.000000409 34 1 0.000000104 0.000000117 0.000000078 35 1 0.000000214 -0.000000512 -0.000000369 36 1 -0.000000220 -0.000000907 -0.000000765 37 1 -0.000000426 -0.000000706 -0.000000396 38 1 -0.000000515 -0.000000421 -0.000000150 39 1 0.000000346 0.000000389 0.000000231 40 1 0.000000328 0.000000165 -0.000000094 41 1 0.000000464 0.000000601 0.000000309 42 1 0.000000565 0.000000478 0.000000220 43 1 0.000000214 -0.000000079 -0.000000119 44 1 -0.000000452 -0.000000256 -0.000000061 45 1 -0.000000461 -0.000000183 -0.000000068 46 1 0.000000865 -0.000000094 -0.000000252 47 1 0.000000730 -0.000000522 -0.000000602 48 1 0.000000794 -0.000000149 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000907 RMS 0.000000412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000052 Search for a local minimum. Step number 128 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 33 35 36 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 59 60 61 62 63 64 66 67 68 69 70 71 72 73 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= -8.76D-09 DEPred=-8.73D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.19D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00000 0.00047 0.00097 0.00257 0.00381 Eigenvalues --- 0.00503 0.00566 0.01013 0.01083 0.01340 Eigenvalues --- 0.01522 0.01753 0.01815 0.01880 0.01921 Eigenvalues --- 0.02008 0.02063 0.02112 0.02134 0.02142 Eigenvalues --- 0.02178 0.02206 0.02212 0.02232 0.02235 Eigenvalues --- 0.02249 0.02277 0.02351 0.02378 0.02624 Eigenvalues --- 0.02684 0.03144 0.03422 0.03841 0.04412 Eigenvalues --- 0.04784 0.04879 0.04941 0.05170 0.05336 Eigenvalues --- 0.05455 0.05569 0.05845 0.06148 0.06460 Eigenvalues --- 0.07016 0.08222 0.08331 0.09236 0.10585 Eigenvalues --- 0.12469 0.13097 0.13958 0.14196 0.14668 Eigenvalues --- 0.15058 0.15218 0.15456 0.15581 0.15760 Eigenvalues --- 0.15866 0.15916 0.15998 0.16195 0.17239 Eigenvalues --- 0.18356 0.18518 0.18806 0.19591 0.20159 Eigenvalues --- 0.20428 0.21846 0.21950 0.22275 0.22571 Eigenvalues --- 0.22713 0.22891 0.23572 0.23805 0.24087 Eigenvalues --- 0.24710 0.24904 0.25519 0.26030 0.26410 Eigenvalues --- 0.27296 0.27990 0.29618 0.30118 0.30326 Eigenvalues --- 0.31091 0.32462 0.33342 0.33572 0.34029 Eigenvalues --- 0.34141 0.34461 0.34622 0.34848 0.35114 Eigenvalues --- 0.35183 0.35420 0.35512 0.35567 0.35783 Eigenvalues --- 0.36055 0.36481 0.36690 0.37043 0.37143 Eigenvalues --- 0.37645 0.38248 0.39304 0.41083 0.41556 Eigenvalues --- 0.42303 0.43300 0.44933 0.45222 0.45766 Eigenvalues --- 0.45858 0.46440 0.47419 0.47533 0.48003 Eigenvalues --- 0.48263 0.48467 0.49930 0.51006 0.52378 Eigenvalues --- 0.53282 0.55154 0.55564 0.57488 0.59138 Eigenvalues --- 0.63621 0.68608 1.24134 Eigenvalue 1 is 3.91D-07 Eigenvector: D73 D75 D74 D76 D13 1 0.40575 0.40575 0.39270 0.39270 0.20166 D16 D15 D14 D37 D12 1 0.14072 0.13938 0.12744 -0.12479 0.12376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.52493438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.95168 0.04832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045887 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 -0.00000 -0.00000 0.00001 0.00001 2.52871 R5 2.64240 -0.00000 0.00000 -0.00001 -0.00001 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00002 0.00002 2.54707 R8 2.54724 -0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00001 -0.00001 2.49544 R11 2.56541 0.00000 -0.00000 0.00001 0.00001 2.56541 R12 2.48961 0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 -0.00000 -0.00002 -0.00002 2.46127 R14 2.60127 0.00000 0.00000 0.00001 0.00002 2.60129 R15 2.19526 0.00000 -0.00000 -0.00001 -0.00001 2.19525 R16 2.04341 0.00000 -0.00000 0.00001 0.00000 2.04342 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00002 0.00002 2.95281 R22 2.87474 0.00000 -0.00000 0.00002 0.00002 2.87477 R23 2.89423 0.00000 0.00000 -0.00001 -0.00001 2.89422 R24 2.83683 0.00000 -0.00000 -0.00001 -0.00001 2.83682 R25 2.06722 -0.00000 0.00000 -0.00002 -0.00002 2.06720 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00001 0.00001 2.59098 R30 2.04168 -0.00000 -0.00000 0.00001 0.00001 2.04169 R31 2.77411 0.00000 0.00000 0.00001 0.00001 2.77412 R32 2.70176 0.00000 -0.00000 0.00005 0.00005 2.70181 R33 2.64775 -0.00000 -0.00000 0.00001 0.00001 2.64777 R34 2.64694 0.00000 0.00000 0.00002 0.00002 2.64696 R35 2.61628 -0.00000 -0.00000 0.00001 0.00001 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 -0.00000 0.00002 0.00002 2.64787 R38 2.05002 -0.00000 -0.00000 0.00001 0.00001 2.05004 R39 2.64595 0.00000 -0.00000 0.00002 0.00002 2.64596 R40 2.61816 0.00000 0.00000 0.00002 0.00002 2.61818 R41 2.05007 0.00000 0.00000 0.00001 0.00001 2.05008 R42 2.04910 0.00000 0.00000 0.00001 0.00001 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00001 0.00001 2.62001 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00001 0.00001 2.04855 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 0.00001 0.00001 1.86338 A3 1.91554 -0.00000 0.00000 -0.00001 -0.00001 1.91553 A4 2.10022 -0.00000 -0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 0.00000 0.00000 -0.00000 0.00000 2.26390 A6 1.78351 0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 0.00000 -0.00000 0.00001 0.00001 1.96240 A9 2.01405 0.00000 -0.00000 0.00001 0.00001 2.01405 A10 2.12029 0.00000 -0.00000 0.00001 0.00001 2.12030 A11 2.14882 -0.00000 0.00000 -0.00001 -0.00001 2.14881 A12 1.92745 0.00000 -0.00000 0.00001 0.00001 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21155 A15 1.95209 0.00000 -0.00000 0.00001 0.00001 1.95210 A16 1.91235 -0.00000 0.00000 0.00002 0.00002 1.91238 A17 1.85490 -0.00000 -0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 -0.00000 -0.00000 -0.00003 -0.00003 1.92668 A19 1.91590 -0.00000 0.00000 0.00001 0.00002 1.91591 A20 1.89999 0.00000 0.00000 -0.00001 -0.00001 1.89998 A21 1.92009 -0.00000 -0.00000 -0.00001 -0.00001 1.92008 A22 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 -0.00000 -0.00001 -0.00001 1.86847 A24 1.91610 0.00000 0.00000 -0.00002 -0.00002 1.91608 A25 1.90543 -0.00000 0.00000 0.00000 0.00001 1.90544 A26 1.92634 -0.00000 -0.00000 0.00004 0.00004 1.92638 A27 1.93710 -0.00000 0.00000 0.00001 0.00001 1.93711 A28 1.92198 0.00000 0.00000 0.00001 0.00001 1.92198 A29 1.88710 0.00000 0.00000 -0.00001 -0.00001 1.88709 A30 1.91513 -0.00000 -0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 0.00001 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00001 -0.00001 1.89274 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91515 A34 1.93201 0.00000 -0.00000 0.00001 0.00001 1.93202 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00001 -0.00001 1.89406 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14003 -0.00000 -0.00000 -0.00003 -0.00003 2.14000 A41 2.16074 0.00000 0.00000 0.00003 0.00003 2.16076 A42 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00002 -0.00002 2.11158 A44 2.24339 0.00000 0.00000 0.00002 0.00002 2.24342 A45 1.98950 0.00000 0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 -0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 -0.00000 0.00001 0.00001 2.20884 A48 2.11808 0.00000 0.00000 0.00001 0.00001 2.11809 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00001 2.09056 A50 2.07454 0.00000 0.00000 -0.00001 -0.00001 2.07454 A51 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10878 A52 2.09636 -0.00000 -0.00000 0.00001 0.00001 2.09637 A53 2.07785 -0.00000 0.00000 -0.00002 -0.00001 2.07783 A54 2.09212 0.00000 0.00000 0.00001 0.00001 2.09213 A55 2.10267 0.00000 -0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 -0.00000 0.00001 0.00001 2.09467 A58 2.09832 -0.00000 0.00000 0.00001 0.00001 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09018 A60 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 -0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 -0.00000 -0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 -0.00000 -0.00002 -0.00002 2.09857 A67 2.13779 0.00000 -0.00000 0.00002 0.00002 2.13781 A68 2.04630 -0.00000 0.00000 -0.00001 -0.00000 2.04630 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09383 A70 2.08494 -0.00000 -0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00001 -0.00001 2.10435 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 -0.00000 0.00000 0.00000 2.12333 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 -0.00000 -0.00001 -0.00001 2.12375 A80 2.07824 -0.00000 0.00000 0.00001 0.00001 2.07825 A81 2.08444 0.00000 -0.00000 0.00001 0.00001 2.08445 A82 2.05299 -0.00000 0.00000 -0.00001 -0.00001 2.05298 A83 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 0.00008 0.00008 3.13972 A85 3.14457 -0.00000 0.00000 -0.00006 -0.00006 3.14451 D1 -0.00055 -0.00000 0.00000 -0.00003 -0.00003 -0.00058 D2 3.13027 -0.00000 -0.00000 -0.00006 -0.00006 3.13021 D3 0.00785 0.00000 0.00000 0.00004 0.00004 0.00788 D4 -3.10852 -0.00000 0.00000 -0.00005 -0.00004 -3.10856 D5 1.17170 0.00000 -0.00002 -0.00013 -0.00015 1.17155 D6 -0.94569 -0.00000 -0.00002 -0.00010 -0.00011 -0.94581 D7 -3.04305 0.00000 -0.00002 -0.00014 -0.00015 -3.04320 D8 0.00975 0.00000 -0.00000 0.00004 0.00004 0.00978 D9 3.06966 -0.00000 -0.00000 -0.00019 -0.00019 3.06946 D10 -0.01215 -0.00000 0.00000 -0.00007 -0.00006 -0.01221 D11 3.13150 0.00000 0.00000 0.00005 0.00005 3.13155 D12 -3.06207 -0.00000 0.00000 0.00020 0.00020 -3.06187 D13 0.08158 0.00000 0.00000 0.00032 0.00032 0.08190 D14 -1.59786 0.00000 0.00000 0.00019 0.00020 -1.59766 D15 2.54297 0.00000 0.00000 0.00021 0.00021 2.54319 D16 0.49279 0.00000 0.00001 0.00021 0.00022 0.49301 D17 1.44374 0.00000 0.00000 -0.00009 -0.00009 1.44365 D18 -0.69861 0.00000 0.00001 -0.00008 -0.00007 -0.69868 D19 -2.74879 -0.00000 0.00001 -0.00007 -0.00007 -2.74886 D20 -0.00461 0.00000 -0.00000 0.00000 -0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 -0.00001 -0.00001 3.12964 D22 -0.00233 -0.00000 0.00000 -0.00004 -0.00004 -0.00237 D23 -3.13646 -0.00000 0.00000 -0.00003 -0.00003 -3.13648 D24 0.00853 0.00000 -0.00000 0.00006 0.00006 0.00859 D25 -3.13522 0.00000 -0.00000 -0.00006 -0.00007 -3.13528 D26 -0.00698 0.00000 -0.00000 0.00002 0.00002 -0.00696 D27 -3.13765 0.00000 0.00000 0.00005 0.00005 -3.13761 D28 0.01338 -0.00000 0.00000 0.00001 0.00001 0.01339 D29 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14086 D30 0.88567 -0.00000 0.00000 -0.00016 -0.00016 0.88551 D31 3.00945 -0.00000 0.00000 -0.00019 -0.00019 3.00927 D32 -1.15989 -0.00000 0.00000 -0.00015 -0.00015 -1.16004 D33 3.01984 0.00000 0.00000 -0.00015 -0.00015 3.01969 D34 -1.13957 0.00000 0.00000 -0.00017 -0.00017 -1.13974 D35 0.97427 0.00000 0.00000 -0.00013 -0.00013 0.97414 D36 -1.16879 0.00000 0.00000 -0.00017 -0.00016 -1.16895 D37 0.95499 -0.00000 0.00000 -0.00019 -0.00019 0.95480 D38 3.06883 -0.00000 0.00000 -0.00015 -0.00015 3.06868 D39 -1.01890 0.00000 0.00000 -0.00004 -0.00003 -1.01893 D40 1.10532 0.00000 0.00000 -0.00003 -0.00003 1.10529 D41 -3.11269 0.00000 0.00000 -0.00004 -0.00004 -3.11273 D42 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00001 -1.01443 D44 1.05074 0.00000 0.00000 -0.00001 -0.00001 1.05073 D45 1.04333 0.00000 0.00000 -0.00002 -0.00002 1.04330 D46 -3.11564 0.00000 0.00000 -0.00001 -0.00001 -3.11566 D47 -1.05047 0.00000 0.00000 -0.00003 -0.00003 -1.05049 D48 -0.03800 0.00000 -0.00000 0.00001 0.00001 -0.03799 D49 3.13868 0.00000 0.00000 -0.00002 -0.00002 3.13867 D50 2.03994 -0.00000 -0.00000 -0.00001 -0.00001 2.03993 D51 -1.06657 -0.00000 0.00000 -0.00003 -0.00003 -1.06660 D52 -2.13566 0.00000 0.00000 -0.00001 -0.00001 -2.13566 D53 1.04102 0.00000 0.00000 -0.00003 -0.00003 1.04100 D54 0.99649 0.00000 -0.00001 -0.00004 -0.00005 0.99644 D55 3.09550 0.00000 -0.00001 -0.00004 -0.00005 3.09545 D56 -1.08990 0.00000 -0.00001 -0.00004 -0.00005 -1.08995 D57 -1.13172 -0.00000 -0.00001 -0.00005 -0.00006 -1.13179 D58 0.96728 -0.00000 -0.00001 -0.00005 -0.00006 0.96722 D59 3.06507 -0.00000 -0.00001 -0.00005 -0.00006 3.06501 D60 3.07719 0.00000 -0.00001 -0.00004 -0.00005 3.07714 D61 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0.00000 0.00001 0.00001 -0.01248 D80 3.10686 0.00000 0.00000 0.00006 0.00006 3.10692 D81 -3.13189 -0.00000 0.00000 0.00000 0.00000 -3.13189 D82 0.00364 0.00000 -0.00000 0.00000 0.00000 0.00364 D83 0.00929 -0.00000 -0.00000 -0.00002 -0.00002 0.00927 D84 -3.13836 0.00000 -0.00000 -0.00002 -0.00002 -3.13838 D85 0.00648 0.00000 -0.00000 0.00000 0.00000 0.00648 D86 3.13770 0.00000 0.00000 0.00002 0.00002 3.13772 D87 -3.11310 0.00000 -0.00000 -0.00005 -0.00005 -3.11315 D88 0.01812 -0.00000 -0.00000 -0.00003 -0.00003 0.01809 D89 3.14127 -0.00000 0.00001 0.00001 0.00001 3.14129 D90 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00997 -0.00000 0.00000 -0.00001 -0.00001 0.00996 D92 -3.12843 0.00000 -0.00000 -0.00002 -0.00002 -3.12846 D93 3.13877 0.00000 -0.00000 -0.00002 -0.00002 3.13874 D94 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00095 D95 -0.00603 -0.00000 0.00000 -0.00001 -0.00001 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 0.00000 3.13746 D97 -0.00013 0.00000 -0.00000 0.00002 0.00002 -0.00012 D98 -3.13561 -0.00000 0.00000 0.00002 0.00002 -3.13559 D99 3.13955 0.00000 -0.00000 0.00001 0.00001 3.13956 D100 0.00408 -0.00000 -0.00000 0.00001 0.00001 0.00408 D101 -3.10974 0.00000 0.00000 -0.00004 -0.00004 -3.10978 D102 0.01954 0.00000 0.00000 -0.00005 -0.00005 0.01949 D103 -0.00144 -0.00000 0.00000 -0.00002 -0.00002 -0.00145 D104 3.12784 -0.00000 -0.00000 -0.00002 -0.00003 3.12782 D105 -0.02519 0.00000 -0.00000 0.00006 0.00006 -0.02513 D106 3.10742 -0.00000 -0.00000 0.00006 0.00006 3.10748 D107 -3.13269 0.00000 0.00000 0.00004 0.00004 -3.13265 D108 -0.00008 0.00000 -0.00000 0.00004 0.00004 -0.00004 D109 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D110 0.00206 0.00000 -0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 -0.00000 0.00000 0.00000 0.00001 0.01285 D112 -3.12708 0.00000 0.00000 -0.00001 -0.00001 -3.12709 D113 -3.14100 0.00000 -0.00000 0.00001 0.00001 -3.14098 D114 -0.00160 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00002 0.00002 -0.00105 D116 3.13833 -0.00000 -0.00000 0.00001 0.00001 3.13834 D117 -0.00046 -0.00000 -0.00000 -0.00001 -0.00001 -0.00046 D118 3.14120 -0.00000 -0.00000 -0.00002 -0.00002 3.14118 D119 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 -0.00001 -0.00001 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00003 -0.00003 3.13377 D122 0.00103 -0.00000 0.00000 -0.00003 -0.00002 0.00101 D123 -0.00786 -0.00000 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14062 0.00000 0.00000 -0.00001 -0.00001 -3.14064 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002944 0.000006 NO RMS Displacement 0.000459 0.000004 NO Predicted change in Energy=-2.149306D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989673 7.932568 6.655158 2 9 0 -2.048476 10.786474 2.831713 3 9 0 2.369498 9.509986 -0.033372 4 8 0 1.063158 8.401849 4.432387 5 7 0 1.116245 11.122668 5.115175 6 7 0 2.082099 10.826311 6.007365 7 7 0 2.797017 12.408683 4.554965 8 7 0 -0.504047 7.371761 6.474187 9 7 0 3.790595 4.335783 11.992529 10 6 0 3.064145 11.624698 5.630592 11 6 0 1.562932 12.058885 4.254407 12 6 0 -0.124555 10.393500 5.118177 13 6 0 -0.076336 9.167897 4.167900 14 6 0 -1.366654 8.305794 4.350774 15 6 0 -1.345765 7.084325 3.427065 16 6 0 -1.491366 7.859307 5.778582 17 6 0 -2.204532 7.261939 8.025223 18 6 0 -0.879908 7.033887 7.754594 19 6 0 3.002007 4.798303 11.275804 20 6 0 0.115774 6.469450 8.673861 21 6 0 -0.119855 6.404434 10.053512 22 6 0 0.820633 5.855953 10.908747 23 6 0 2.028431 5.365011 10.395389 24 6 0 2.278492 5.435371 9.019514 25 6 0 1.329325 5.982683 8.171525 26 6 0 0.036527 9.654049 2.730836 27 6 0 1.163674 9.344267 1.971410 28 6 0 1.277874 9.821920 0.674910 29 6 0 0.301234 10.612506 0.088918 30 6 0 -0.827865 10.929836 0.836353 31 6 0 -0.939458 10.449712 2.130068 32 1 0 4.008201 11.646175 6.157442 33 1 0 0.960640 12.445469 3.443606 34 1 0 0.944279 8.018705 5.319586 35 1 0 -2.230764 8.930637 4.106780 36 1 0 -2.751916 7.052445 8.932847 37 1 0 -1.039463 6.804997 10.468406 38 1 0 0.633818 5.811748 11.976459 39 1 0 3.215678 5.058377 8.623949 40 1 0 1.517524 6.033586 7.104857 41 1 0 1.949378 8.739799 2.406763 42 1 0 0.429717 10.968657 -0.926858 43 1 0 -1.624468 11.544401 0.431798 44 1 0 -0.941780 11.061000 4.837038 45 1 0 -0.280072 10.058424 6.145480 46 1 0 -0.449998 6.490568 3.621205 47 1 0 -2.227793 6.460010 3.592103 48 1 0 -1.333512 7.398204 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863061 0.000000 3 F 8.714666 5.418176 0.000000 4 O 4.646115 4.234485 4.783042 0.000000 5 N 5.422809 3.916974 5.538856 2.805686 0.000000 6 N 5.875054 5.210375 6.189170 3.065423 1.347853 7 N 7.611320 5.392584 5.444084 4.367609 2.189215 8 N 2.554524 5.226198 7.428163 2.772393 4.305992 9 N 9.348606 12.634347 13.168682 9.007084 10.025566 10 C 7.164515 5.888568 6.085641 3.978241 2.076537 11 C 6.596689 4.084771 5.052968 3.695316 1.347943 12 C 4.077671 3.013937 5.791317 2.418191 1.439194 13 C 4.024925 2.880021 4.873379 1.398296 2.478045 14 C 2.843180 2.987676 5.884697 2.433079 3.831955 15 C 3.720556 3.814991 5.626868 2.923944 5.021895 16 C 1.737434 4.190790 7.170065 2.938058 4.229571 17 C 1.715596 6.278475 9.535011 4.988554 5.865252 18 C 2.543127 6.299383 8.794437 4.084592 5.260161 19 C 8.189886 11.518171 12.267742 7.973521 9.028126 20 C 3.982421 7.579668 9.494211 4.756239 5.942864 21 C 4.703176 8.664655 10.843734 6.081632 6.940955 22 C 6.076495 9.888393 11.639627 6.963020 7.835252 23 C 6.764839 10.159854 11.227476 6.761031 7.865327 24 C 6.291244 9.254504 9.928017 5.596317 6.995716 25 C 4.975457 7.937225 8.991339 4.461431 5.983822 26 C 5.246111 2.374826 3.619994 2.348883 3.001284 27 C 6.417218 3.624637 2.345341 2.637169 3.612231 28 C 7.585841 4.080046 1.338136 4.022603 4.629689 29 C 7.818417 3.615844 2.346960 4.932875 5.117398 30 C 6.893150 2.343481 3.604931 4.785201 4.703729 31 C 5.569186 1.354856 4.063588 3.674899 3.686413 32 H 7.937811 6.962966 6.750914 4.709007 3.118300 33 H 6.803332 3.490194 4.763541 4.164020 2.137325 34 H 4.155377 4.775630 5.736666 0.973681 3.115437 35 H 2.840126 2.259017 6.216021 3.351949 4.126055 36 H 2.453368 7.187603 10.614211 6.052258 6.789993 37 H 4.428950 8.671179 11.367732 6.588208 7.207389 38 H 6.778186 10.750301 12.685645 7.987864 8.689984 39 H 7.116424 9.699094 9.771492 5.777659 7.314010 40 H 4.911537 7.318884 7.985333 3.599613 5.478925 41 H 6.564656 4.511352 2.593058 2.236682 3.702387 42 H 8.854210 4.505717 2.586269 5.975890 6.082861 43 H 7.323888 2.552220 4.506328 5.753580 5.442737 44 H 4.157705 2.306831 6.090247 3.354789 2.077650 45 H 3.481519 3.826012 6.745311 2.735543 2.035644 46 H 4.211198 4.651155 5.515649 2.569174 5.112868 47 H 3.482987 4.396435 6.601630 3.912439 5.936558 48 H 4.615556 3.492189 4.898716 3.310989 5.229993 6 7 8 9 10 6 N 0.000000 7 N 2.263731 0.000000 8 N 4.340506 6.320682 0.000000 9 N 8.992669 11.021628 7.623202 0.000000 10 C 1.320528 1.357558 5.615258 9.702075 0.000000 11 C 2.204912 1.317444 5.582916 11.157389 2.082317 12 C 2.418120 3.593571 3.333720 9.963988 3.456331 13 C 3.285242 4.348410 2.954319 9.976337 4.247112 14 C 4.581616 5.849064 2.474952 10.037660 5.681993 15 C 5.693036 6.839853 3.174281 10.358757 6.702076 16 C 4.650280 6.370580 1.302446 8.884113 5.912086 17 C 5.928888 7.971647 2.304218 7.761665 7.247544 18 C 5.119451 7.255745 1.376543 6.859552 6.414241 19 C 8.058508 10.155274 6.478474 1.161675 8.858440 20 C 5.473470 7.709012 2.457012 5.391697 6.673153 21 C 6.385367 8.648305 3.727585 4.830189 7.546605 22 C 7.093610 9.338893 4.870090 3.508015 8.134537 23 C 7.005957 9.182298 5.080976 2.591406 7.934714 24 C 6.178498 8.296273 4.239201 3.512031 7.099987 25 C 5.358263 7.518451 2.858627 4.834273 6.426374 26 C 4.036609 4.305318 4.417435 11.320598 4.632334 27 C 4.396464 4.328187 5.191057 11.506887 4.711875 28 C 5.485496 4.904484 6.542946 12.825754 5.567725 29 C 6.184272 5.422247 7.205732 13.902117 6.274421 30 C 5.934474 5.399522 6.674574 13.757615 6.214122 31 C 4.930017 4.866100 5.341791 12.530828 5.446384 32 H 2.098706 2.148562 6.223450 9.356144 1.081330 33 H 3.232988 2.146800 6.088698 12.118571 3.143455 34 H 3.106498 4.825888 1.961961 8.135944 4.194490 35 H 5.080020 6.129948 3.319076 10.934098 6.133191 36 H 6.794719 8.868246 3.346623 7.716628 8.101664 37 H 6.768752 9.004924 4.069604 5.634662 7.967030 38 H 7.929277 10.162556 5.831241 3.484820 8.942422 39 H 6.434328 8.411831 4.879506 3.492850 7.218014 40 H 4.949085 6.984333 2.505037 5.651435 5.985485 41 H 4.163591 4.335201 4.943153 10.708518 4.467485 42 H 7.129803 6.142326 8.281609 14.906411 7.097236 43 H 6.733591 6.107128 7.428104 14.660750 7.001214 44 H 3.250938 3.984271 4.059846 10.900687 4.122490 45 H 2.487685 4.185920 2.715947 9.138212 3.728554 46 H 5.559132 6.814624 2.986458 9.628333 6.538053 47 H 6.593425 7.846179 3.479799 10.549905 7.670336 48 H 6.047675 6.848037 4.177216 11.315080 6.911400 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324529 1.551597 0.000000 14 C 4.762085 2.547594 1.562557 0.000000 15 C 5.821620 3.911759 2.549816 1.531555 0.000000 16 C 5.411867 2.954056 2.511775 1.501179 2.480208 17 C 7.171020 4.752252 4.800087 3.910658 4.681035 18 C 6.593131 4.336849 4.250188 3.666150 4.352823 19 C 10.202304 8.888082 8.893360 8.907510 9.259143 20 C 7.271013 5.300832 5.255683 4.925325 5.481152 21 C 8.272497 6.345881 6.502234 6.139291 6.773102 22 C 9.127301 7.417104 7.563898 7.334368 7.885287 23 C 9.095950 7.600660 7.594314 7.530748 7.930875 24 C 8.190800 6.751157 6.558592 6.582063 6.865113 25 C 7.233161 5.558058 5.305703 5.221425 5.556944 26 C 3.230235 2.504422 1.521261 2.531977 2.999824 27 C 3.569402 3.558450 2.528498 3.625240 3.677439 28 C 4.230612 4.694266 3.802975 4.775369 4.685325 29 C 4.586414 5.052000 4.343679 5.125055 5.128732 30 C 4.321315 4.372221 3.842972 4.418942 4.665615 31 C 3.655709 3.097744 2.557496 3.116155 3.629479 32 H 3.125894 4.441727 5.175286 6.581130 7.545223 33 H 1.081481 2.862239 3.513175 4.834891 5.836236 34 H 4.223789 2.612016 1.920594 2.522187 3.114322 35 H 4.919335 2.756631 2.168315 1.093915 2.157338 36 H 8.097540 5.711163 5.859913 4.948254 5.682597 37 H 8.543394 6.506871 6.797594 6.307524 7.053533 38 H 9.975974 8.282730 8.528871 8.268810 8.867374 39 H 8.416150 7.204938 6.897962 7.057160 7.205472 40 H 6.665685 5.064798 4.581486 4.589813 4.777932 41 H 3.818306 3.793111 2.718160 3.868283 3.826170 42 H 5.414636 6.097579 5.427282 6.178284 6.098936 43 H 5.003654 5.053361 4.690729 5.090523 5.379738 44 H 2.758408 1.091995 2.186453 2.829865 4.238534 45 H 3.312803 1.091702 2.178387 2.733742 4.167823 46 H 5.954745 4.192818 2.758005 2.160457 1.092078 47 H 6.793795 4.714325 3.506132 2.173490 1.093152 48 H 5.798607 4.234346 2.812124 2.169754 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431635 0.000000 18 C 2.227065 1.371086 0.000000 19 C 7.731727 6.613912 5.697897 0.000000 20 C 3.591273 2.536255 1.468000 4.230034 0.000000 21 C 4.719399 3.032350 2.501783 3.717483 1.401138 22 C 5.973053 4.409437 3.772009 2.451886 2.422380 23 C 6.318654 5.209030 4.268183 1.429734 2.800304 24 C 5.530907 4.941910 3.759092 2.453605 2.422013 25 C 4.147793 3.761123 2.481849 3.719835 1.400710 26 C 3.852831 6.226963 5.739620 10.265906 6.742959 27 C 4.873285 7.233917 6.554335 10.517462 7.367871 28 C 6.129275 8.526885 7.908924 11.856995 8.750586 29 C 6.570068 8.971628 8.541908 12.893625 9.534178 30 C 5.856109 8.187096 7.939974 12.698259 9.067085 31 C 4.508487 6.820203 6.580782 11.450679 7.731573 32 H 6.687985 7.829955 6.907801 8.608334 6.948514 33 H 5.700643 7.607794 7.159432 11.135065 7.986375 34 H 2.483637 4.219974 3.197935 7.076847 3.786525 35 H 2.118816 4.259042 4.327704 9.790454 5.694024 36 H 3.491332 1.080415 2.212021 6.608951 2.937788 37 H 4.828067 2.745055 2.728117 4.583905 2.160453 38 H 6.864588 5.076568 4.648562 2.669514 3.407065 39 H 6.172324 5.881567 4.629497 2.673131 3.406321 40 H 3.761075 4.026118 2.677768 4.596348 2.148640 41 H 4.897260 7.141858 6.286040 9.762342 6.913256 42 H 7.636855 10.040856 9.621078 13.913839 10.607320 43 H 6.495055 8.737051 8.632638 13.583320 9.834387 44 H 3.382217 5.117806 4.973289 9.809819 6.076345 45 H 2.537315 3.880375 3.478056 8.047431 4.407963 46 H 2.759016 4.802997 4.191052 8.565804 5.084277 47 H 2.698342 4.505129 4.412761 9.441999 5.596129 48 H 3.433115 5.713414 5.405755 10.231682 6.524776 21 22 23 24 25 21 C 0.000000 22 C 1.384477 0.000000 23 C 2.410895 1.401191 0.000000 24 C 2.785733 2.423106 1.400183 0.000000 25 C 2.412441 2.786972 2.411605 1.385480 0.000000 26 C 8.012867 9.050889 9.006048 7.897539 6.689645 27 C 8.695427 9.600105 9.356586 8.136219 7.054723 28 C 10.079238 10.984962 10.719846 9.480267 8.422685 29 C 10.824894 11.830608 11.693706 10.510367 9.371274 30 C 10.292549 11.398025 11.423698 10.334541 9.106731 31 C 8.934035 10.063089 10.147812 9.108418 7.848626 32 H 7.726323 8.140158 7.831520 7.053895 6.580885 33 H 9.019559 9.958397 9.979998 9.053672 8.016031 34 H 5.113542 5.994290 5.829344 4.705657 3.525224 35 H 6.797151 8.064209 8.390533 7.528960 6.155227 36 H 2.933181 4.254278 5.276189 5.284642 4.287252 37 H 1.085479 2.134137 3.389817 3.870916 3.400443 38 H 2.148726 1.084832 2.155064 3.404429 3.871752 39 H 3.870568 3.404800 2.154432 1.084856 2.148803 40 H 3.393097 3.871278 3.396413 2.145424 1.084339 41 H 8.258840 9.048446 8.672577 7.399732 6.420174 42 H 11.903894 12.898609 12.733814 11.531069 10.413924 43 H 11.011835 12.169775 12.280134 11.238426 9.978025 44 H 7.040652 8.189278 8.494806 7.714335 6.485833 45 H 5.352572 6.446785 6.739365 6.014893 4.827699 46 H 6.441350 7.424656 7.300621 6.140020 4.912164 47 H 6.796786 7.949281 8.099331 7.128344 5.818250 48 H 7.831965 8.930529 8.926320 7.808923 6.529426 26 27 28 29 30 26 C 0.000000 27 C 1.393971 0.000000 28 C 2.407480 1.386401 0.000000 29 C 2.822843 2.428170 1.386449 0.000000 30 C 2.442104 2.787223 2.384886 1.390763 0.000000 31 C 1.395187 2.381249 2.725467 2.394183 1.384439 32 H 5.611096 5.559944 6.390677 7.185894 7.225972 33 H 3.025567 3.438901 3.827444 3.879240 3.506232 34 H 3.193742 3.607705 4.993585 5.873772 5.631568 35 H 2.749028 4.031515 4.988253 5.038146 4.081742 36 H 7.280707 8.309386 9.597017 10.010536 9.180923 37 H 8.315337 9.137869 10.506400 11.136802 10.480244 38 H 10.030033 10.623579 12.009217 12.824645 12.346388 39 H 8.121329 8.175320 9.467505 10.591935 10.557979 40 H 5.867978 6.118668 7.466802 8.465771 8.292663 41 H 2.144732 1.082702 2.149702 3.405263 3.869823 42 H 3.906600 3.402542 2.144770 1.084045 2.166087 43 H 3.408506 3.871012 3.383731 2.166639 1.084403 44 H 2.715268 3.948662 4.877038 4.928577 4.004455 45 H 3.453049 4.474068 5.693002 6.109572 5.407982 46 H 3.322209 3.670063 4.771174 5.480125 5.254073 47 H 4.008841 4.737894 5.665877 5.992621 5.434455 48 H 2.662473 3.192216 3.949922 4.272503 3.887375 31 32 33 34 35 31 C 0.000000 32 H 6.490808 0.000000 33 H 3.052671 4.158294 0.000000 34 H 4.430721 4.821635 4.807891 0.000000 35 H 2.807570 7.106621 4.793632 3.519009 0.000000 36 H 7.816919 8.631594 8.543978 5.258438 5.204818 37 H 9.100650 8.215858 9.228389 5.649661 6.812329 38 H 10.997150 8.904378 10.813078 7.020042 8.936730 39 H 9.407557 7.078901 9.300016 4.984136 8.066161 40 H 7.091365 6.213069 7.404535 2.730659 5.606339 41 H 3.368343 5.172366 3.972989 3.164607 4.516644 42 H 3.389505 7.965670 4.643685 6.927125 6.047247 43 H 2.133472 8.032454 4.070098 6.551295 4.550258 44 H 2.775133 5.156376 2.734522 3.611874 2.594842 45 H 4.087962 4.572787 3.812804 2.518252 3.038652 46 H 4.258859 7.272436 6.122279 2.676511 3.059551 47 H 4.440166 8.506756 6.783353 3.933926 2.523668 48 H 3.087000 7.800413 5.645244 3.770029 2.476764 36 37 38 39 40 36 H 0.000000 37 H 2.313367 0.000000 38 H 4.718696 2.461836 0.000000 39 H 6.299515 4.955696 4.298009 0.000000 40 H 4.754759 4.294964 4.956072 2.478386 0.000000 41 H 8.218218 8.812872 10.093724 7.335516 5.438950 42 H 11.075797 12.220745 13.897156 11.571988 9.489294 43 H 9.680735 11.114751 13.085960 11.515505 9.207112 44 H 6.010055 7.059420 9.000472 8.225366 6.038715 45 H 4.786997 5.463438 7.271159 6.585100 4.511217 46 H 5.816190 6.879716 8.452557 6.365202 4.026886 47 H 5.399003 6.986751 8.882932 7.544231 5.152541 48 H 6.713278 8.115222 9.923441 8.071793 5.684419 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953651 2.529250 0.000000 44 H 4.433171 5.925540 4.483957 0.000000 45 H 4.548321 7.165912 6.054890 1.776243 0.000000 46 H 3.505840 6.442985 6.090396 4.754887 4.373836 47 H 4.904205 6.914569 6.016856 4.936882 4.823063 48 H 3.546540 5.176292 4.590428 4.427798 4.729013 46 47 48 46 H 0.000000 47 H 1.778296 0.000000 48 H 1.773245 1.774419 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340552 0.0735391 0.0657706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5143154773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4769000184 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000230 -0.000119 0.000175 Rot= 1.000000 0.000005 -0.000004 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003184 -0.000003659 -0.000000298 2 9 -0.000003944 -0.000002833 0.000004833 3 9 -0.000002158 0.000001816 0.000002401 4 8 0.000003794 -0.000004485 -0.000002421 5 7 0.000002920 -0.000007047 -0.000005765 6 7 -0.000006253 -0.000000443 -0.000002073 7 7 -0.000000183 -0.000004819 -0.000000179 8 7 0.000004817 -0.000004551 0.000010573 9 7 0.000006028 -0.000006401 0.000010839 10 6 0.000004347 0.000006345 0.000001994 11 6 -0.000004393 0.000007911 0.000005116 12 6 -0.000003915 0.000007444 0.000001994 13 6 0.000001519 -0.000000375 0.000001711 14 6 0.000008404 0.000004750 -0.000004098 15 6 0.000000855 -0.000003413 -0.000003780 16 6 -0.000005480 0.000003111 0.000000138 17 6 0.000003440 0.000001511 0.000000841 18 6 -0.000002786 -0.000003295 0.000000426 19 6 -0.000016580 0.000016255 -0.000024765 20 6 0.000003755 -0.000002882 -0.000002426 21 6 0.000003268 -0.000001848 -0.000002145 22 6 0.000003971 -0.000002107 -0.000001306 23 6 -0.000000193 -0.000002757 0.000005777 24 6 -0.000001614 -0.000000257 0.000001606 25 6 -0.000000456 -0.000000289 0.000006968 26 6 -0.000000766 -0.000003855 0.000002690 27 6 -0.000000393 0.000001200 -0.000000019 28 6 -0.000000055 0.000001597 -0.000003456 29 6 0.000003978 -0.000000867 0.000000048 30 6 0.000003871 0.000001397 -0.000004647 31 6 0.000002760 -0.000002430 0.000003146 32 1 -0.000002811 0.000000632 0.000001028 33 1 -0.000000529 -0.000002192 -0.000001144 34 1 -0.000002158 0.000001254 -0.000001264 35 1 -0.000005416 0.000003232 -0.000003088 36 1 0.000003031 -0.000000058 -0.000005322 37 1 0.000001998 -0.000000954 -0.000000753 38 1 0.000000552 -0.000000306 -0.000004105 39 1 -0.000004269 0.000002045 0.000002590 40 1 0.000000409 -0.000000540 0.000004033 41 1 0.000000649 -0.000000875 0.000000844 42 1 0.000000151 -0.000000216 0.000001955 43 1 -0.000001038 0.000000249 0.000000621 44 1 0.000001438 0.000003211 0.000001572 45 1 -0.000001057 -0.000001607 0.000000894 46 1 0.000001334 0.000000370 0.000000380 47 1 0.000001123 0.000000874 -0.000000210 48 1 0.000001218 0.000000159 -0.000001755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024765 RMS 0.000004364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019513 RMS 0.000002991 Search for a local minimum. Step number 129 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 DE= 6.67D-09 DEPred=-2.15D-10 R=-3.10D+01 Trust test=-3.10D+01 RLast= 1.46D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00019 0.00129 0.00186 0.00229 0.00375 Eigenvalues --- 0.00602 0.00742 0.00975 0.01110 0.01359 Eigenvalues --- 0.01471 0.01760 0.01818 0.01882 0.01960 Eigenvalues --- 0.02013 0.02065 0.02096 0.02133 0.02153 Eigenvalues --- 0.02175 0.02205 0.02217 0.02221 0.02233 Eigenvalues --- 0.02262 0.02272 0.02349 0.02382 0.02550 Eigenvalues --- 0.02610 0.03163 0.03705 0.04064 0.04295 Eigenvalues --- 0.04757 0.04779 0.05043 0.05148 0.05278 Eigenvalues --- 0.05539 0.05544 0.05948 0.06488 0.06679 Eigenvalues --- 0.07255 0.07993 0.08281 0.09263 0.11239 Eigenvalues --- 0.12465 0.13330 0.13917 0.14143 0.14503 Eigenvalues --- 0.15098 0.15191 0.15443 0.15535 0.15782 Eigenvalues --- 0.15869 0.15916 0.15992 0.16327 0.17180 Eigenvalues --- 0.17799 0.18635 0.18778 0.19692 0.19968 Eigenvalues --- 0.21182 0.21768 0.21875 0.22258 0.22334 Eigenvalues --- 0.22568 0.22958 0.23475 0.23850 0.23920 Eigenvalues --- 0.24465 0.24932 0.25260 0.25724 0.26390 Eigenvalues --- 0.27738 0.27885 0.28673 0.29497 0.30649 Eigenvalues --- 0.31213 0.31952 0.32721 0.33431 0.34013 Eigenvalues --- 0.34068 0.34319 0.34621 0.34735 0.35003 Eigenvalues --- 0.35236 0.35384 0.35438 0.35510 0.35775 Eigenvalues --- 0.35966 0.36177 0.36464 0.36852 0.37034 Eigenvalues --- 0.38349 0.38717 0.38950 0.39935 0.40906 Eigenvalues --- 0.41701 0.43023 0.43486 0.45177 0.45409 Eigenvalues --- 0.45990 0.46464 0.47067 0.47481 0.47768 Eigenvalues --- 0.48173 0.48497 0.50246 0.51255 0.52262 Eigenvalues --- 0.52798 0.54170 0.54956 0.56522 0.58126 Eigenvalues --- 0.59678 0.64788 1.24612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.01747076D-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=T Rises=F RFO-DIIS coefs: 0.05253 0.96091 -0.01345 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042552 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 0.00000 3.24201 R3 2.56031 0.00001 0.00001 0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00001 -0.00000 -0.00001 2.52870 R5 2.64240 0.00000 0.00001 0.00000 0.00001 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54707 -0.00000 -0.00002 0.00000 -0.00002 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 -0.00000 2.71968 R10 2.49544 0.00000 0.00001 0.00000 0.00001 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00001 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46127 0.00001 0.00002 0.00000 0.00002 2.46128 R14 2.60129 -0.00001 -0.00001 -0.00000 -0.00002 2.60127 R15 2.19525 0.00001 0.00001 0.00000 0.00001 2.19526 R16 2.04342 -0.00000 -0.00000 -0.00000 -0.00001 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93209 0.00001 0.00001 -0.00000 0.00001 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95281 -0.00001 -0.00002 -0.00000 -0.00002 2.95279 R22 2.87477 -0.00001 -0.00002 -0.00000 -0.00002 2.87474 R23 2.89422 0.00000 0.00001 0.00000 0.00002 2.89423 R24 2.83682 0.00001 0.00001 0.00000 0.00001 2.83683 R25 2.06720 0.00001 0.00001 0.00000 0.00002 2.06722 R26 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59098 -0.00000 -0.00001 -0.00000 -0.00001 2.59096 R30 2.04169 -0.00001 -0.00001 -0.00000 -0.00001 2.04168 R31 2.77412 -0.00000 -0.00001 0.00000 -0.00001 2.77411 R32 2.70181 -0.00002 -0.00004 -0.00000 -0.00005 2.70176 R33 2.64777 -0.00001 -0.00001 -0.00000 -0.00001 2.64775 R34 2.64696 -0.00001 -0.00002 -0.00000 -0.00002 2.64694 R35 2.61628 -0.00001 -0.00001 -0.00000 -0.00001 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64787 -0.00001 -0.00002 -0.00000 -0.00002 2.64784 R38 2.05004 -0.00000 -0.00001 -0.00000 -0.00001 2.05002 R39 2.64596 -0.00001 -0.00002 -0.00000 -0.00002 2.64595 R40 2.61818 -0.00001 -0.00002 -0.00000 -0.00002 2.61816 R41 2.05008 -0.00001 -0.00001 -0.00000 -0.00001 2.05007 R42 2.04910 -0.00000 -0.00001 -0.00000 -0.00001 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00001 -0.00001 0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62001 -0.00000 -0.00001 -0.00000 -0.00001 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04855 -0.00000 -0.00000 -0.00000 -0.00001 2.04854 R50 2.61621 0.00000 0.00001 0.00000 0.00001 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 -0.00000 -0.00001 1.86337 A3 1.91553 0.00000 0.00001 0.00000 0.00001 1.91554 A4 2.10021 0.00000 0.00001 -0.00000 0.00001 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00001 1.78416 A8 1.96240 0.00000 -0.00000 -0.00000 -0.00001 1.96240 A9 2.01405 -0.00000 -0.00001 0.00000 -0.00001 2.01405 A10 2.12030 0.00000 -0.00000 -0.00000 -0.00001 2.12029 A11 2.14881 0.00000 0.00001 0.00000 0.00001 2.14882 A12 1.92745 -0.00000 -0.00001 -0.00000 -0.00001 1.92745 A13 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21155 0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95210 -0.00000 -0.00001 -0.00000 -0.00001 1.95209 A16 1.91238 -0.00000 -0.00002 -0.00000 -0.00003 1.91235 A17 1.85489 0.00000 0.00001 0.00000 0.00001 1.85490 A18 1.92668 0.00000 0.00003 0.00000 0.00003 1.92671 A19 1.91591 -0.00000 -0.00002 0.00000 -0.00002 1.91590 A20 1.89998 -0.00000 0.00001 0.00000 0.00001 1.89999 A21 1.92008 0.00000 0.00001 0.00000 0.00001 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A23 1.86847 0.00000 0.00001 -0.00000 0.00001 1.86848 A24 1.91608 0.00000 0.00002 0.00000 0.00002 1.91610 A25 1.90544 -0.00000 -0.00001 -0.00000 -0.00001 1.90543 A26 1.92638 -0.00000 -0.00004 -0.00000 -0.00004 1.92634 A27 1.93711 -0.00000 -0.00001 -0.00000 -0.00001 1.93710 A28 1.92198 0.00000 -0.00001 0.00000 -0.00001 1.92198 A29 1.88709 0.00000 0.00001 0.00000 0.00001 1.88710 A30 1.91513 0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90900 A32 1.89274 -0.00000 0.00001 0.00000 0.00001 1.89275 A33 1.91515 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93202 -0.00000 -0.00001 -0.00000 -0.00001 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90125 0.00000 0.00001 0.00000 0.00001 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89406 0.00000 0.00001 -0.00000 0.00001 1.89407 A39 1.98237 -0.00000 -0.00000 0.00000 -0.00000 1.98236 A40 2.14000 0.00000 0.00003 0.00000 0.00003 2.14003 A41 2.16076 0.00000 -0.00002 -0.00000 -0.00003 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11158 -0.00000 0.00002 -0.00000 0.00002 2.11159 A44 2.24342 -0.00000 -0.00002 -0.00000 -0.00002 2.24339 A45 1.98949 0.00000 0.00001 0.00000 0.00001 1.98950 A46 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20884 0.00000 -0.00001 0.00000 -0.00001 2.20883 A48 2.11809 -0.00000 -0.00001 0.00000 -0.00001 2.11808 A49 2.09056 0.00000 0.00001 -0.00000 0.00001 2.09056 A50 2.07454 -0.00000 0.00001 -0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A52 2.09637 0.00000 -0.00001 0.00000 -0.00001 2.09636 A53 2.07783 -0.00000 0.00001 -0.00000 0.00001 2.07784 A54 2.09213 -0.00000 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Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002725 0.000006 NO RMS Displacement 0.000426 0.000004 NO Predicted change in Energy=-6.974634D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989596 7.932645 6.655185 2 9 0 -2.048460 10.786327 2.831785 3 9 0 2.369579 9.510071 -0.033308 4 8 0 1.063254 8.401856 4.432461 5 7 0 1.116168 11.122813 5.115056 6 7 0 2.082068 10.826758 6.007285 7 7 0 2.796618 12.409229 4.554815 8 7 0 -0.504013 7.371630 6.474170 9 7 0 3.790347 4.335441 11.992567 10 6 0 3.063923 11.625379 5.630493 11 6 0 1.562614 12.059129 4.254271 12 6 0 -0.124543 10.393496 5.118205 13 6 0 -0.076260 9.167874 4.167948 14 6 0 -1.366551 8.305734 4.350762 15 6 0 -1.345555 7.084250 3.427062 16 6 0 -1.491314 7.859253 5.778575 17 6 0 -2.204458 7.262019 8.025255 18 6 0 -0.879874 7.033827 7.754587 19 6 0 3.001865 4.798029 11.275761 20 6 0 0.115775 6.469320 8.673838 21 6 0 -0.119575 6.404950 10.053560 22 6 0 0.820873 5.856415 10.908799 23 6 0 2.028335 5.364770 10.395356 24 6 0 2.278121 5.434478 9.019407 25 6 0 1.329004 5.981861 8.171423 26 6 0 0.036599 9.654009 2.730890 27 6 0 1.163755 9.344269 1.971463 28 6 0 1.277951 9.821963 0.674977 29 6 0 0.301308 10.612559 0.089010 30 6 0 -0.827809 10.929835 0.836441 31 6 0 -0.939408 10.449651 2.130138 32 1 0 4.007957 11.647118 6.157367 33 1 0 0.960251 12.445476 3.443409 34 1 0 0.944304 8.018621 5.319612 35 1 0 -2.230684 8.930538 4.106707 36 1 0 -2.751819 7.052554 8.932890 37 1 0 -1.038903 6.806107 10.468492 38 1 0 0.634298 5.812726 11.976567 39 1 0 3.215055 5.056935 8.623791 40 1 0 1.516990 6.032277 7.104698 41 1 0 1.949463 8.739796 2.406805 42 1 0 0.429793 10.968750 -0.926749 43 1 0 -1.624432 11.544390 0.431906 44 1 0 -0.941862 11.060915 4.837145 45 1 0 -0.279917 10.058405 6.145528 46 1 0 -0.449802 6.490506 3.621305 47 1 0 -2.227598 6.459939 3.592025 48 1 0 -1.333196 7.398117 2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714642 5.418178 0.000000 4 O 4.646102 4.234457 4.783066 0.000000 5 N 5.422773 3.916812 5.538739 2.805770 0.000000 6 N 5.875155 5.210249 6.189111 3.065649 1.347845 7 N 7.611282 5.392348 5.444112 4.367901 2.189211 8 N 2.554531 5.226130 7.428172 2.772412 4.306223 9 N 9.348538 12.634299 13.168791 9.007107 10.025957 10 C 7.164592 5.888399 6.085662 3.978575 2.076535 11 C 6.596580 4.084525 5.052942 3.695505 1.347943 12 C 4.077575 3.013882 5.791302 2.418210 1.439194 13 C 4.024881 2.879982 4.873375 1.398300 2.478041 14 C 2.843208 2.987580 5.884656 2.433078 3.831968 15 C 3.720676 3.814944 5.626810 2.923914 5.021892 16 C 1.737435 4.190674 7.170055 2.938071 4.229663 17 C 1.715597 6.278313 9.534988 4.988521 5.865284 18 C 2.543125 6.299272 8.794432 4.084577 5.260334 19 C 8.189820 11.518082 12.267770 7.973490 9.028457 20 C 3.982412 7.579580 9.494219 4.756226 5.943123 21 C 4.703172 8.664358 10.843550 6.081404 6.940758 22 C 6.076482 9.888137 11.639476 6.962828 7.835152 23 C 6.764798 10.159781 11.227512 6.761020 7.865665 24 C 6.291202 9.254634 9.928267 5.596544 6.996517 25 C 4.975424 7.937373 8.991589 4.461708 5.984653 26 C 5.246050 2.374825 3.619987 2.348882 3.001183 27 C 6.417185 3.624639 2.345338 2.637186 3.612154 28 C 7.585801 4.080052 1.338132 4.022622 4.629545 29 C 7.818353 3.615857 2.346953 4.932883 5.117176 30 C 6.893058 2.343497 3.604925 4.785202 4.703491 31 C 5.569079 1.354863 4.063583 3.674889 3.686227 32 H 7.937939 6.962804 6.750979 4.709384 3.118293 33 H 6.803119 3.489871 4.763441 4.164096 2.137322 34 H 4.155324 4.775575 5.736688 0.973682 3.115669 35 H 2.840154 2.258890 6.215948 3.351962 4.126046 36 H 2.453373 7.187437 10.614180 6.052212 6.790007 37 H 4.428950 8.670677 11.367365 6.587803 7.206772 38 H 6.778183 10.749927 12.685372 7.987561 8.689624 39 H 7.116376 9.699374 9.771931 5.778061 7.315151 40 H 4.911495 7.319236 7.985806 3.600227 5.480228 41 H 6.564642 4.511351 2.593063 2.236705 3.702401 42 H 8.854145 4.505729 2.586262 5.975897 6.082619 43 H 7.323768 2.552230 4.506329 5.753574 5.442472 44 H 4.157470 2.306822 6.090326 3.354826 2.077632 45 H 3.481518 3.826030 6.745259 2.735482 2.035655 46 H 4.211264 4.651142 5.515694 2.569158 5.112908 47 H 3.483168 4.396326 6.601544 3.912427 5.936564 48 H 4.615693 3.492201 4.898578 3.310908 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340934 6.321035 0.000000 9 N 8.993276 11.022418 7.623167 0.000000 10 C 1.320533 1.357555 5.615722 9.702931 0.000000 11 C 2.204910 1.317445 5.583148 11.157928 2.082320 12 C 2.418122 3.593573 3.333813 9.964098 3.456341 13 C 3.285337 4.348502 2.954340 9.976357 4.247248 14 C 4.581769 5.849127 2.474951 10.037629 5.682153 15 C 5.693199 6.839943 3.174217 10.358635 6.702273 16 C 4.650533 6.370732 1.302456 8.884080 5.912345 17 C 5.929070 7.971730 2.304212 7.761580 7.247734 18 C 5.119813 7.256037 1.376535 6.859499 6.414644 19 C 8.059059 10.155963 6.478416 1.161681 8.859210 20 C 5.473945 7.709460 2.456998 5.391649 6.673715 21 C 6.385293 8.648222 3.727505 4.830125 7.546593 22 C 7.093642 9.338953 4.870023 3.507947 8.134662 23 C 7.006524 9.182951 5.080942 2.591387 7.935465 24 C 6.179644 8.297503 4.239228 3.512035 7.101372 25 C 5.359443 7.519628 2.858684 4.834258 6.427719 26 C 4.036589 4.305304 4.417426 11.320620 4.632352 27 C 4.396468 4.328270 5.191062 11.506948 4.711963 28 C 5.485411 4.904430 6.542948 12.825830 5.567688 29 C 6.184090 5.421993 7.205722 13.902168 6.274224 30 C 5.934277 5.399202 6.674553 13.757636 6.213879 31 C 4.929888 4.865890 5.341760 12.530828 5.446236 32 H 2.098705 2.148564 6.223988 9.357218 1.081327 33 H 3.232983 2.146807 6.088800 12.119001 3.143459 34 H 3.106934 4.826325 1.961944 8.135976 4.195013 35 H 5.080126 6.129914 3.319107 10.934099 6.133267 36 H 6.794869 8.868295 3.346602 7.716493 8.101816 37 H 6.768195 9.004319 4.069463 5.634594 7.966480 38 H 7.928990 10.162277 5.831149 3.484720 8.942185 39 H 6.435885 8.413553 4.879564 3.492873 7.219912 40 H 4.950826 6.986048 2.505172 5.651430 5.987410 41 H 4.163706 4.335476 4.943165 10.708595 4.467748 42 H 7.129587 6.142018 8.281598 14.906470 7.096987 43 H 6.733349 6.106717 7.428070 14.660752 7.000895 44 H 3.250879 3.984205 4.059850 10.900727 4.122419 45 H 2.487660 4.185905 2.716060 9.138229 3.728530 46 H 5.559348 6.814834 2.986329 9.628147 6.538350 47 H 6.593619 7.846257 3.479754 10.549799 7.670549 48 H 6.047738 6.848023 4.177151 11.314932 6.911484 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762068 2.547607 1.562549 0.000000 15 C 5.821610 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954071 2.511769 1.501187 2.480220 17 C 7.171012 4.752171 4.800034 3.910668 4.681100 18 C 6.593301 4.336866 4.250168 3.666146 4.352801 19 C 10.202761 8.888148 8.893334 8.907450 9.258993 20 C 7.271305 5.300889 5.255674 4.925311 5.481084 21 C 8.272319 6.345570 6.502004 6.139205 6.773106 22 C 9.127244 7.416865 7.563707 7.334291 7.885263 23 C 9.096388 7.600743 7.594309 7.530713 7.930755 24 C 8.191732 6.751594 6.558811 6.582096 6.864918 25 C 7.234075 5.558549 5.305964 5.221480 5.556752 26 C 3.230172 2.504412 1.521249 2.531928 2.999777 27 C 3.569420 3.558451 2.528497 3.625199 3.677375 28 C 4.230519 4.694243 3.802969 4.775327 4.685278 29 C 4.586160 5.051944 4.343664 5.125010 5.128714 30 C 4.320994 4.372156 3.842951 4.418892 4.665608 31 C 3.655472 3.097693 2.557469 3.116088 3.629447 32 H 3.125897 4.441732 5.175448 6.581338 7.545490 33 H 1.081482 2.862226 3.513116 4.834745 5.836073 34 H 4.224093 2.612093 1.920589 2.522133 3.114201 35 H 4.919245 2.756665 2.168323 1.093924 2.157348 36 H 8.097506 5.711067 5.859852 4.948264 5.682669 37 H 8.542755 6.506226 6.797166 6.307365 7.053590 38 H 9.975629 8.282295 8.528565 8.268699 8.867391 39 H 8.417481 7.205618 6.898341 7.057236 7.205218 40 H 6.667080 5.065671 4.582021 4.589944 4.777638 41 H 3.818475 3.793140 2.718167 3.868247 3.826082 42 H 5.414350 6.097514 5.427263 6.178239 6.098923 43 H 5.003268 5.053278 4.690701 5.090464 5.379737 44 H 2.758364 1.091995 2.186480 2.829832 4.238533 45 H 3.312804 1.091705 2.178381 2.733828 4.167882 46 H 5.954832 4.192831 2.758016 2.160460 1.092078 47 H 6.793762 4.714333 3.506117 2.173486 1.093150 48 H 5.798515 4.234340 2.812092 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613837 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719339 3.032380 2.501763 3.717440 1.401131 22 C 5.973003 4.409442 3.771988 2.451850 2.422368 23 C 6.318626 5.208980 4.268149 1.429709 2.800276 24 C 5.530927 4.941838 3.759071 2.453570 2.421994 25 C 4.147832 3.761054 2.481839 3.719790 1.400701 26 C 3.852798 6.226897 5.739582 10.265873 6.742932 27 C 4.873271 7.233880 6.554318 10.517457 7.367864 28 C 6.129256 8.526845 7.908906 11.856999 8.750580 29 C 6.570034 8.971564 8.541872 12.893609 9.534155 30 C 5.856057 8.187007 7.939920 12.698222 9.067046 31 C 4.508421 6.820099 6.580716 11.450628 7.731523 32 H 6.688302 7.830211 6.908289 8.609308 6.949194 33 H 5.700580 7.607688 7.159486 11.135410 7.986548 34 H 2.483602 4.219912 3.197897 7.076827 3.786505 35 H 2.118836 4.259068 4.327728 9.790431 5.694045 36 H 3.491323 1.080408 2.211997 6.608843 2.937749 37 H 4.827951 2.745138 2.728081 4.583870 2.160437 38 H 6.864517 5.076599 4.648539 2.669478 3.407052 39 H 6.172369 5.881476 4.629477 2.673092 3.406299 40 H 3.761162 4.026024 2.677763 4.596301 2.148630 41 H 4.897258 7.141839 6.286036 9.762348 6.913260 42 H 7.636819 10.040792 9.621042 13.913828 10.607297 43 H 6.494985 8.736937 8.632566 13.583269 9.834332 44 H 3.382134 5.117597 4.973203 9.809816 6.076310 45 H 2.537402 3.880336 3.478087 8.047418 4.407998 46 H 2.758991 4.803002 4.190964 8.565582 5.084134 47 H 2.698369 4.505263 4.412781 9.441876 5.596098 48 H 3.433132 5.713486 5.405730 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012632 9.050690 9.006032 7.897740 6.689871 27 C 8.695218 9.599930 9.356596 8.136448 7.054969 28 C 10.079032 10.984790 10.719862 9.480500 8.422927 29 C 10.824665 11.830414 11.693703 10.510581 9.371495 30 C 10.292301 11.397813 11.423676 10.334732 9.106934 31 C 8.933776 10.062867 10.147776 9.108594 7.848819 32 H 7.726394 8.140384 7.832455 7.055530 6.582427 33 H 9.019316 9.958272 9.980319 9.054425 8.016758 34 H 5.113320 5.994112 5.829342 4.705884 3.525508 35 H 6.797090 8.064160 8.390534 7.529036 6.155322 36 H 2.933258 4.254303 5.276106 5.284501 4.287113 37 H 1.085476 2.134140 3.389801 3.870899 3.400425 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870547 3.404780 2.154416 1.084848 2.148793 40 H 3.393084 3.871264 3.396391 2.145412 1.084335 41 H 8.258649 9.048287 8.672599 7.399976 6.420435 42 H 11.903666 12.898415 12.733813 11.531284 10.414143 43 H 11.011569 12.169546 12.280096 11.238599 9.978208 44 H 7.040252 8.188958 8.494813 7.714687 6.486219 45 H 5.352211 6.446488 6.739383 6.015267 4.828156 46 H 6.441295 7.424571 7.300426 6.139729 4.911868 47 H 6.796927 7.949377 8.099239 7.128082 5.817978 48 H 7.831938 8.930472 8.926177 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611142 5.560071 6.390675 7.185716 7.225745 33 H 3.025410 3.438825 3.827267 3.878890 3.505796 34 H 3.193728 3.607714 4.993596 5.873769 5.631552 35 H 2.748974 4.031459 4.988179 5.038062 4.081652 36 H 7.280635 8.309341 9.596969 10.010466 9.180828 37 H 8.314910 9.137476 10.506005 11.136377 10.479794 38 H 10.029717 10.623286 12.008922 12.824324 12.346050 39 H 8.121696 8.175728 9.467921 10.592326 10.558339 40 H 5.868449 6.119164 7.467274 8.466212 8.293082 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715342 3.948750 4.877111 4.928619 4.004475 45 H 3.453038 4.474035 5.692960 6.109527 5.407955 46 H 3.322224 3.670083 4.771225 5.480200 5.254141 47 H 4.008768 4.737811 5.665796 5.992556 5.434392 48 H 2.662395 3.192078 3.949811 4.272462 3.887381 31 32 33 34 35 31 C 0.000000 32 H 6.490680 0.000000 33 H 3.052327 4.158300 0.000000 34 H 4.430691 4.822219 4.808059 0.000000 35 H 2.807476 7.106733 4.793414 3.518989 0.000000 36 H 7.816811 8.631809 8.543855 5.258364 5.204848 37 H 9.100190 8.215350 9.227723 5.649271 6.812184 38 H 10.996808 8.904201 10.812695 7.019766 8.936642 39 H 9.407895 7.081134 9.301131 4.984525 8.066283 40 H 7.091780 6.215206 7.405681 2.731312 5.606508 41 H 3.368342 5.172681 3.973053 3.164630 4.516601 42 H 3.389504 7.965434 4.643317 6.927122 6.047159 43 H 2.133472 8.032139 4.069605 6.551269 4.550157 44 H 2.775164 5.156290 2.734509 3.611918 2.594823 45 H 4.087953 4.572747 3.812816 2.518248 3.038810 46 H 4.258887 7.272818 6.122218 2.676362 3.059561 47 H 4.440084 8.507053 6.783149 3.933829 2.523642 48 H 3.086985 7.800557 5.645004 3.769880 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718785 2.461848 0.000000 39 H 6.299335 4.955671 4.297980 0.000000 40 H 4.754575 4.294940 4.956052 2.478378 0.000000 41 H 8.218189 8.812506 10.093450 7.335946 5.439475 42 H 11.075727 12.220318 13.896833 11.572384 9.489727 43 H 9.680615 11.114280 13.085603 11.515845 9.207501 44 H 6.009827 7.058673 8.999950 8.225960 6.039450 45 H 4.786944 5.462739 7.270666 6.585690 4.512049 46 H 5.816195 6.879725 8.452518 6.364839 4.026447 47 H 5.399152 6.987033 8.883123 7.543843 5.152059 48 H 6.713364 8.115236 9.923415 8.071541 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953656 2.529258 0.000000 44 H 4.433273 5.925572 4.483947 0.000000 45 H 4.548287 7.165858 6.054861 1.776250 0.000000 46 H 3.505822 6.443070 6.090465 4.754895 4.373839 47 H 4.904114 6.914508 6.016793 4.936843 4.823153 48 H 3.546359 5.176260 4.590464 4.427827 4.729058 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735365 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5092430495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4718276579 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000235 0.000106 -0.000159 Rot= 1.000000 -0.000005 0.000004 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000000817 -0.000000955 2 9 0.000000192 -0.000000377 -0.000000227 3 9 0.000000709 0.000000853 0.000000466 4 8 -0.000000164 0.000000266 0.000000319 5 7 -0.000000483 0.000000095 0.000000613 6 7 -0.000001054 0.000000523 0.000000083 7 7 -0.000000583 0.000000739 0.000000522 8 7 -0.000000392 -0.000000011 -0.000000711 9 7 -0.000000100 0.000000228 0.000000251 10 6 -0.000000340 0.000000512 0.000001133 11 6 -0.000001272 0.000000139 0.000000427 12 6 -0.000000217 0.000000426 0.000000008 13 6 0.000000188 -0.000000176 -0.000000076 14 6 0.000000010 -0.000000526 -0.000000184 15 6 0.000000535 -0.000000164 -0.000000451 16 6 -0.000000089 -0.000000029 -0.000000741 17 6 -0.000000293 -0.000000831 -0.000000719 18 6 0.000000219 -0.000000647 0.000000368 19 6 -0.000000325 0.000000234 0.000000443 20 6 -0.000000202 -0.000000371 -0.000000236 21 6 -0.000000085 -0.000000233 -0.000000055 22 6 -0.000000558 -0.000000347 -0.000000135 23 6 -0.000000041 0.000000073 -0.000000149 24 6 0.000000030 0.000000264 0.000000059 25 6 0.000000185 -0.000000346 0.000000202 26 6 0.000000025 0.000000161 0.000000026 27 6 0.000000448 0.000000383 0.000000049 28 6 0.000000584 0.000000593 0.000000352 29 6 0.000000457 0.000000440 0.000000170 30 6 0.000000239 -0.000000040 0.000000008 31 6 0.000000198 -0.000000100 -0.000000016 32 1 -0.000000605 0.000000800 0.000000923 33 1 -0.000000406 0.000000253 0.000000482 34 1 0.000000273 0.000000142 0.000000062 35 1 0.000000517 -0.000000604 -0.000000249 36 1 -0.000000399 -0.000001022 -0.000000324 37 1 -0.000000706 -0.000000604 -0.000000320 38 1 -0.000000606 -0.000000414 -0.000000160 39 1 0.000000220 0.000000452 0.000000242 40 1 0.000000364 0.000000287 -0.000000283 41 1 0.000000462 0.000000641 0.000000233 42 1 0.000000560 0.000000452 0.000000232 43 1 0.000000292 -0.000000130 -0.000000112 44 1 -0.000000451 -0.000000429 0.000000017 45 1 -0.000000337 -0.000000051 -0.000000250 46 1 0.000000789 -0.000000045 -0.000000330 47 1 0.000000840 -0.000000501 -0.000000635 48 1 0.000000818 -0.000000143 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001272 RMS 0.000000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000130 Search for a local minimum. Step number 130 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 DE= -6.64D-09 DEPred=-6.97D-09 R= 9.52D-01 Trust test= 9.52D-01 RLast= 1.38D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00166 0.00204 0.00251 0.00319 0.00433 Eigenvalues --- 0.00706 0.00754 0.01028 0.01253 0.01455 Eigenvalues --- 0.01599 0.01710 0.01731 0.01862 0.01916 Eigenvalues --- 0.02008 0.02080 0.02120 0.02142 0.02167 Eigenvalues --- 0.02174 0.02201 0.02220 0.02226 0.02237 Eigenvalues --- 0.02271 0.02313 0.02382 0.02421 0.02532 Eigenvalues --- 0.02659 0.02986 0.03307 0.04018 0.04433 Eigenvalues --- 0.04721 0.04983 0.05042 0.05141 0.05246 Eigenvalues --- 0.05534 0.05622 0.05881 0.06561 0.06781 Eigenvalues --- 0.07306 0.07650 0.08196 0.09324 0.11283 Eigenvalues --- 0.12218 0.13445 0.13949 0.14104 0.14515 Eigenvalues --- 0.14914 0.15386 0.15524 0.15676 0.15809 Eigenvalues --- 0.15870 0.15914 0.16002 0.16745 0.17681 Eigenvalues --- 0.18169 0.18388 0.19118 0.19715 0.20035 Eigenvalues --- 0.21255 0.21983 0.22104 0.22219 0.22496 Eigenvalues --- 0.22616 0.22932 0.23182 0.23421 0.23807 Eigenvalues --- 0.24532 0.24903 0.25326 0.25935 0.26966 Eigenvalues --- 0.28026 0.28525 0.29674 0.30546 0.30613 Eigenvalues --- 0.31718 0.32710 0.33243 0.33876 0.34231 Eigenvalues --- 0.34335 0.34499 0.34665 0.34751 0.35061 Eigenvalues --- 0.35364 0.35486 0.35616 0.35625 0.35843 Eigenvalues --- 0.36022 0.36272 0.36710 0.37141 0.37364 Eigenvalues --- 0.38145 0.38943 0.39229 0.40860 0.41330 Eigenvalues --- 0.42498 0.43061 0.43852 0.44619 0.45465 Eigenvalues --- 0.46278 0.46721 0.46938 0.47587 0.47842 Eigenvalues --- 0.48284 0.48466 0.49800 0.50526 0.52117 Eigenvalues --- 0.52719 0.53573 0.54374 0.55770 0.59007 Eigenvalues --- 0.60226 0.65711 1.26227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.11315366D-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: 1.01102 -0.01102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.239133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932654 6.655189 2 9 0 -2.048455 10.786326 2.831784 3 9 0 2.369583 9.510063 -0.033306 4 8 0 1.063258 8.401862 4.432468 5 7 0 1.116162 11.122827 5.115052 6 7 0 2.082067 10.826779 6.007279 7 7 0 2.796602 12.409252 4.554804 8 7 0 -0.504010 7.371630 6.474172 9 7 0 3.790338 4.335411 11.992563 10 6 0 3.063916 11.625406 5.630483 11 6 0 1.562600 12.059143 4.254264 12 6 0 -0.124544 10.393502 5.118205 13 6 0 -0.076256 9.167877 4.167952 14 6 0 -1.366547 8.305736 4.350765 15 6 0 -1.345550 7.084253 3.427064 16 6 0 -1.491310 7.859256 5.778578 17 6 0 -2.204455 7.262024 8.025258 18 6 0 -0.879871 7.033828 7.754590 19 6 0 3.001858 4.798006 11.275760 20 6 0 0.115776 6.469317 8.673839 21 6 0 -0.119571 6.404954 10.053563 22 6 0 0.820875 5.856412 10.908800 23 6 0 2.028331 5.364754 10.395356 24 6 0 2.278114 5.434457 9.019406 25 6 0 1.329000 5.981844 8.171422 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163759 9.344266 1.971466 28 6 0 1.277954 9.821956 0.674978 29 6 0 0.301311 10.612549 0.089008 30 6 0 -0.827807 10.929826 0.836439 31 6 0 -0.939404 10.449648 2.130138 32 1 0 4.007951 11.647152 6.157354 33 1 0 0.960232 12.445485 3.443403 34 1 0 0.944308 8.018627 5.319620 35 1 0 -2.230680 8.930540 4.106710 36 1 0 -2.751816 7.052561 8.932895 37 1 0 -1.038894 6.806122 10.468495 38 1 0 0.634301 5.812728 11.976569 39 1 0 3.215044 5.056905 8.623789 40 1 0 1.516984 6.032257 7.104697 41 1 0 1.949468 8.739795 2.406810 42 1 0 0.429795 10.968736 -0.926752 43 1 0 -1.624429 11.544380 0.431902 44 1 0 -0.941868 11.060914 4.837145 45 1 0 -0.279913 10.058413 6.145529 46 1 0 -0.449794 6.490513 3.621302 47 1 0 -2.227589 6.459937 3.592032 48 1 0 -1.333199 7.398120 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862880 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783067 0.000000 5 N 5.422769 3.916803 5.538742 2.805774 0.000000 6 N 5.875155 5.210241 6.189109 3.065653 1.347844 7 N 7.611278 5.392333 5.444116 4.367909 2.189211 8 N 2.554530 5.226131 7.428170 2.772411 4.306233 9 N 9.348537 12.634306 13.168793 9.007110 10.025986 10 C 7.164592 5.888387 6.085662 3.978582 2.076536 11 C 6.596573 4.084511 5.052949 3.695512 1.347943 12 C 4.077570 3.013878 5.791304 2.418210 1.439193 13 C 4.024877 2.879981 4.873375 1.398300 2.478041 14 C 2.843207 2.987579 5.884654 2.433078 3.831968 15 C 3.720678 3.814942 5.626805 2.923917 5.021893 16 C 1.737434 4.190673 7.170053 2.938069 4.229665 17 C 1.715597 6.278313 9.534986 4.988519 5.865287 18 C 2.543125 6.299273 8.794430 4.084576 5.260344 19 C 8.189819 11.518088 12.267772 7.973493 9.028484 20 C 3.982412 7.579582 9.494217 4.756226 5.943138 21 C 4.703172 8.664358 10.843547 6.081401 6.940767 22 C 6.076482 9.888139 11.639474 6.962826 7.835167 23 C 6.764798 10.159785 11.227512 6.761022 7.865689 24 C 6.291202 9.254640 9.928269 5.596549 6.996546 25 C 4.975424 7.937378 8.991591 4.461713 5.984680 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637187 3.612156 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818349 3.615856 2.346953 4.932884 5.117175 30 C 6.893054 2.343497 3.604925 4.785202 4.703487 31 C 5.569076 1.354863 4.063583 3.674889 3.686222 32 H 7.937942 6.962793 6.750976 4.709391 3.118294 33 H 6.803109 3.489854 4.763452 4.164103 2.137322 34 H 4.155321 4.775574 5.736689 0.973682 3.115676 35 H 2.840152 2.258890 6.215947 3.351961 4.126042 36 H 2.453374 7.187438 10.614179 6.052210 6.790010 37 H 4.428950 8.670674 11.367359 6.587796 7.206772 38 H 6.778183 10.749928 12.685369 7.987558 8.689635 39 H 7.116376 9.699381 9.771935 5.778070 7.315186 40 H 4.911494 7.319242 7.985809 3.600236 5.480259 41 H 6.564640 4.511350 2.593063 2.236707 3.702407 42 H 8.854141 4.505729 2.586262 5.975898 6.082617 43 H 7.323764 2.552230 4.506329 5.753573 5.442466 44 H 4.157458 2.306817 6.090332 3.354826 2.077632 45 H 3.481515 3.826029 6.745259 2.735480 2.035654 46 H 4.211271 4.651136 5.515680 2.569157 5.112909 47 H 3.483170 4.396329 6.601540 3.912427 5.936565 48 H 4.615691 3.492195 4.898578 3.310917 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340949 6.321048 0.000000 9 N 8.993314 11.022463 7.623168 0.000000 10 C 1.320533 1.357555 5.615739 9.702979 0.000000 11 C 2.204910 1.317445 5.583158 11.157963 2.082320 12 C 2.418122 3.593573 3.333819 9.964114 3.456342 13 C 3.285337 4.348503 2.954341 9.976363 4.247250 14 C 4.581772 5.849127 2.474951 10.037630 5.682156 15 C 5.693204 6.839945 3.174216 10.358632 6.702278 16 C 4.650540 6.370736 1.302456 8.884081 5.912352 17 C 5.929080 7.971736 2.304212 7.761580 7.247744 18 C 5.119829 7.256050 1.376535 6.859499 6.414661 19 C 8.059096 10.156006 6.478417 1.161681 8.859255 20 C 5.473968 7.709482 2.456998 5.391650 6.673740 21 C 6.385308 8.648237 3.727505 4.830126 7.546612 22 C 7.093664 9.338976 4.870024 3.507948 8.134689 23 C 7.006556 9.182986 5.080943 2.591387 7.935504 24 C 6.179683 8.297546 4.239229 3.512035 7.101418 25 C 5.359480 7.519664 2.858686 4.834258 6.427760 26 C 4.036585 4.305301 4.417426 11.320624 4.632349 27 C 4.396467 4.328273 5.191061 11.506952 4.711963 28 C 5.485408 4.904431 6.542947 12.825833 5.567685 29 C 6.184085 5.421988 7.205721 13.902172 6.274217 30 C 5.934270 5.399192 6.674552 13.757641 6.213871 31 C 4.929882 4.865881 5.341760 12.530833 5.446228 32 H 2.098706 2.148565 6.224007 9.357275 1.081327 33 H 3.232983 2.146807 6.088807 12.119032 3.143459 34 H 3.106942 4.826336 1.961944 8.135979 4.195024 35 H 5.080125 6.129909 3.319106 10.934100 6.133264 36 H 6.794878 8.868300 3.346603 7.716492 8.101825 37 H 6.768200 9.004323 4.069461 5.634597 7.966487 38 H 7.929008 10.162297 5.831149 3.484723 8.942208 39 H 6.435931 8.413604 4.879566 3.492872 7.219967 40 H 4.950867 6.986089 2.505174 5.651431 5.987455 41 H 4.163708 4.335485 4.943164 10.708598 4.467753 42 H 7.129581 6.142012 8.281597 14.906474 7.096980 43 H 6.733341 6.106704 7.428069 14.660758 7.000885 44 H 3.250879 3.984205 4.059852 10.900742 4.122419 45 H 2.487660 4.185904 2.716068 9.138244 3.728530 46 H 5.559353 6.814836 2.986332 9.628146 6.538356 47 H 6.593623 7.846259 3.479748 10.549786 7.670553 48 H 6.047743 6.848025 4.177151 11.314933 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511769 1.501186 2.480221 17 C 7.171015 4.752172 4.800033 3.910668 4.681101 18 C 6.593310 4.336871 4.250169 3.666146 4.352801 19 C 10.202793 8.888163 8.893340 8.907451 9.258991 20 C 7.271321 5.300898 5.255676 4.925311 5.481083 21 C 8.272328 6.345573 6.502003 6.139204 6.773106 22 C 9.127260 7.416872 7.563708 7.334291 7.885263 23 C 9.096415 7.600756 7.594313 7.530714 7.930753 24 C 8.191764 6.751611 6.558818 6.582097 6.864915 25 C 7.234104 5.558565 5.305971 5.221481 5.556749 26 C 3.230171 2.504412 1.521249 2.531928 2.999774 27 C 3.569426 3.558453 2.528498 3.625198 3.677371 28 C 4.230523 4.694245 3.802969 4.775325 4.685272 29 C 4.586158 5.051945 4.343663 5.125008 5.128707 30 C 4.320987 4.372155 3.842951 4.418889 4.665601 31 C 3.655463 3.097692 2.557469 3.116086 3.629443 32 H 3.125897 4.441733 5.175450 6.581342 7.545497 33 H 1.081481 2.862225 3.513117 4.834741 5.836069 34 H 4.224102 2.612095 1.920590 2.522134 3.114205 35 H 4.919238 2.756662 2.168322 1.093923 2.157348 36 H 8.097507 5.711068 5.859852 4.948265 5.682671 37 H 8.542755 6.506223 6.797162 6.307362 7.053591 38 H 9.975642 8.282300 8.528565 8.268698 8.867391 39 H 8.417521 7.205639 6.898350 7.057238 7.205214 40 H 6.667113 5.065690 4.582030 4.589945 4.777633 41 H 3.818486 3.793144 2.718168 3.868246 3.826080 42 H 5.414348 6.097515 5.427263 6.178236 6.098916 43 H 5.003257 5.053277 4.690700 5.090462 5.379730 44 H 2.758363 1.091995 2.186480 2.829828 4.238529 45 H 3.312802 1.091705 2.178381 2.733830 4.167885 46 H 5.954831 4.192830 2.758013 2.160460 1.092078 47 H 6.793762 4.714333 3.506117 2.173487 1.093150 48 H 5.798515 4.234341 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032380 2.501763 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268149 1.429709 2.800276 24 C 5.530928 4.941837 3.759071 2.453571 2.421994 25 C 4.147833 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265878 6.742933 27 C 4.873269 7.233878 6.554316 10.517460 7.367863 28 C 6.129254 8.526843 7.908905 11.857002 8.750579 29 C 6.570031 8.971563 8.541871 12.893614 9.534155 30 C 5.856055 8.187005 7.939919 12.698227 9.067047 31 C 4.508419 6.820098 6.580716 11.450633 7.731524 32 H 6.688311 7.830224 6.908309 8.609362 6.949224 33 H 5.700578 7.607687 7.159492 11.135438 7.986561 34 H 2.483601 4.219910 3.197896 7.076830 3.786505 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608842 2.937749 37 H 4.827949 2.745139 2.728080 4.583872 2.160438 38 H 6.864517 5.076599 4.648539 2.669479 3.407052 39 H 6.172371 5.881476 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677763 4.596303 2.148630 41 H 4.897257 7.141838 6.286035 9.762351 6.913259 42 H 7.636816 10.040790 9.621040 13.913832 10.607296 43 H 6.494982 8.736936 8.632566 13.583274 9.834333 44 H 3.382129 5.117593 4.973203 9.809829 6.076315 45 H 2.537405 3.880339 3.478094 8.047432 4.408008 46 H 2.758995 4.803009 4.190969 8.565583 5.084137 47 H 2.698368 4.505261 4.412775 9.441865 5.596089 48 H 3.433132 5.713485 5.405730 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006035 7.897745 6.689875 27 C 8.695216 9.599929 9.356598 8.136452 7.054973 28 C 10.079030 10.984789 10.719863 9.480504 8.422930 29 C 10.824663 11.830413 11.693705 10.510584 9.371498 30 C 10.292300 11.397813 11.423679 10.334736 9.106938 31 C 8.933775 10.062868 10.147779 9.108599 7.848824 32 H 7.726417 8.140416 7.832502 7.055583 6.582474 33 H 9.019323 9.958286 9.980342 9.054453 8.016782 34 H 5.113316 5.994110 5.829344 4.705889 3.525514 35 H 6.797089 8.064160 8.390534 7.529037 6.155323 36 H 2.933259 4.254303 5.276105 5.284500 4.287112 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258646 9.048285 8.672600 7.399979 6.420438 42 H 11.903664 12.898414 12.733815 11.531287 10.414146 43 H 11.011569 12.169547 12.280099 11.238604 9.978212 44 H 7.040252 8.188962 8.494823 7.714701 6.486231 45 H 5.352214 6.446495 6.739395 6.015283 4.828173 46 H 6.441300 7.424575 7.300428 6.139728 4.911868 47 H 6.796922 7.949370 8.099229 7.128068 5.817965 48 H 7.831938 8.930473 8.926178 7.808724 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560069 6.390671 7.185708 7.225735 33 H 3.025410 3.438834 3.827274 3.878891 3.505790 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081651 36 H 7.280634 8.309340 9.596967 10.010465 9.180827 37 H 8.314905 9.137470 10.505999 11.136372 10.479790 38 H 10.029716 10.623285 12.008920 12.824323 12.346050 39 H 8.121703 8.175734 9.467926 10.592332 10.558346 40 H 5.868455 6.119169 7.467278 8.466216 8.293086 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877116 4.928623 4.004478 45 H 3.453038 4.474036 5.692960 6.109528 5.407956 46 H 3.322215 3.670071 4.771211 5.480185 5.254128 47 H 4.008768 4.737809 5.665793 5.992553 5.434390 48 H 2.662395 3.192080 3.949810 4.272456 3.887373 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430691 4.822230 4.808067 0.000000 35 H 2.807476 7.106732 4.793404 3.518989 0.000000 36 H 7.816811 8.631822 8.543853 5.258362 5.204848 37 H 9.100186 8.215361 9.227721 5.649264 6.812181 38 H 10.996808 8.904229 10.812706 7.019763 8.936641 39 H 9.407902 7.081198 9.301166 4.984534 8.066285 40 H 7.091785 6.215257 7.405709 2.731323 5.606509 41 H 3.368342 5.172684 3.973066 3.164631 4.516601 42 H 3.389504 7.965426 4.643318 6.927122 6.047157 43 H 2.133472 8.032127 4.069595 6.551269 4.550155 44 H 2.775165 5.156291 2.734508 3.611918 2.594815 45 H 4.087953 4.572747 3.812815 2.518247 3.038810 46 H 4.258877 7.272825 6.122214 2.676366 3.059560 47 H 4.440084 8.507059 6.783146 3.933829 2.523645 48 H 3.086979 7.800564 5.645001 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812501 10.093448 7.335952 5.439480 42 H 11.075726 12.220313 13.896832 11.572389 9.489729 43 H 9.680615 11.114276 13.085604 11.515851 9.207505 44 H 6.009823 7.058667 8.999952 8.225978 6.039464 45 H 4.786946 5.462736 7.270671 6.585710 4.512069 46 H 5.816203 6.879731 8.452523 6.364837 4.026444 47 H 5.399151 6.987030 8.883117 7.543828 5.152043 48 H 6.713364 8.115236 9.923416 8.071542 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483948 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443055 6.090452 4.754890 4.373842 47 H 4.904112 6.914504 6.016791 4.936839 4.823155 48 H 3.546364 5.176253 4.590455 4.427823 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087815437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713661571 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000000848 -0.000000655 2 9 -0.000000041 -0.000000367 -0.000000230 3 9 0.000000727 0.000000849 0.000000444 4 8 0.000000166 0.000000303 0.000000166 5 7 -0.000000614 0.000000218 0.000000197 6 7 -0.000000623 0.000000443 0.000000483 7 7 -0.000000670 0.000000504 0.000000700 8 7 -0.000000017 -0.000000241 -0.000000248 9 7 -0.000000126 0.000000261 0.000000360 10 6 -0.000000592 0.000000619 0.000000789 11 6 -0.000000684 0.000000392 0.000000537 12 6 -0.000000312 0.000000046 0.000000043 13 6 0.000000157 -0.000000205 0.000000032 14 6 0.000000192 -0.000000387 -0.000000334 15 6 0.000000685 -0.000000148 -0.000000406 16 6 0.000000152 -0.000000279 -0.000000473 17 6 -0.000000170 -0.000000784 -0.000000519 18 6 0.000000016 -0.000000484 -0.000000190 19 6 -0.000000436 0.000000325 0.000000043 20 6 -0.000000121 -0.000000301 -0.000000066 21 6 -0.000000312 -0.000000395 -0.000000341 22 6 -0.000000376 -0.000000295 -0.000000138 23 6 -0.000000086 -0.000000022 0.000000120 24 6 0.000000095 0.000000149 0.000000173 25 6 -0.000000000 0.000000009 0.000000030 26 6 0.000000167 0.000000052 0.000000009 27 6 0.000000524 0.000000435 0.000000156 28 6 0.000000584 0.000000541 0.000000309 29 6 0.000000506 0.000000365 0.000000118 30 6 0.000000253 0.000000107 -0.000000045 31 6 0.000000132 0.000000005 -0.000000060 32 1 -0.000000847 0.000000773 0.000000864 33 1 -0.000000521 0.000000280 0.000000415 34 1 0.000000120 0.000000120 0.000000049 35 1 0.000000222 -0.000000484 -0.000000373 36 1 -0.000000272 -0.000000947 -0.000000672 37 1 -0.000000473 -0.000000681 -0.000000369 38 1 -0.000000539 -0.000000403 -0.000000169 39 1 0.000000215 0.000000435 0.000000267 40 1 0.000000304 0.000000160 -0.000000004 41 1 0.000000447 0.000000615 0.000000277 42 1 0.000000578 0.000000476 0.000000191 43 1 0.000000222 -0.000000099 -0.000000117 44 1 -0.000000459 -0.000000242 0.000000004 45 1 -0.000000443 -0.000000189 -0.000000072 46 1 0.000000790 -0.000000052 -0.000000277 47 1 0.000000762 -0.000000484 -0.000000617 48 1 0.000000809 -0.000000144 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000947 RMS 0.000000410 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 0.000000036 Search for a local minimum. Step number 131 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 59 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 78 79 80 81 82 83 84 85 87 88 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 131 DE= -5.82D-11 DEPred=-9.24D-12 R= 6.30D+00 Trust test= 6.30D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00123 0.00199 0.00224 0.00281 0.00362 Eigenvalues --- 0.00636 0.00778 0.00985 0.01163 0.01326 Eigenvalues --- 0.01620 0.01731 0.01812 0.01854 0.01997 Eigenvalues --- 0.02012 0.02039 0.02084 0.02138 0.02154 Eigenvalues --- 0.02158 0.02179 0.02203 0.02225 0.02238 Eigenvalues --- 0.02242 0.02273 0.02299 0.02385 0.02445 Eigenvalues --- 0.02641 0.03180 0.03313 0.03825 0.04441 Eigenvalues --- 0.04591 0.04896 0.05050 0.05172 0.05404 Eigenvalues --- 0.05530 0.05644 0.05983 0.06602 0.06896 Eigenvalues --- 0.07389 0.07652 0.08096 0.09263 0.10867 Eigenvalues --- 0.12278 0.12685 0.13518 0.13940 0.14149 Eigenvalues --- 0.14770 0.15316 0.15393 0.15640 0.15668 Eigenvalues --- 0.15732 0.15876 0.15980 0.16003 0.17458 Eigenvalues --- 0.17652 0.18164 0.19293 0.19543 0.20000 Eigenvalues --- 0.21358 0.21871 0.22005 0.22125 0.22189 Eigenvalues --- 0.22631 0.22851 0.23057 0.23254 0.23799 Eigenvalues --- 0.24577 0.24790 0.25194 0.25636 0.26121 Eigenvalues --- 0.27668 0.28398 0.29804 0.30003 0.30166 Eigenvalues --- 0.30563 0.32347 0.32994 0.33452 0.34077 Eigenvalues --- 0.34283 0.34416 0.34476 0.34649 0.34882 Eigenvalues --- 0.35284 0.35358 0.35450 0.35670 0.35692 Eigenvalues --- 0.36002 0.36053 0.36610 0.36851 0.37011 Eigenvalues --- 0.37368 0.38991 0.39733 0.40794 0.41398 Eigenvalues --- 0.41987 0.42913 0.44194 0.44527 0.45537 Eigenvalues --- 0.46261 0.46557 0.47138 0.47415 0.47760 Eigenvalues --- 0.47949 0.48098 0.49780 0.50075 0.51069 Eigenvalues --- 0.52499 0.53038 0.54376 0.55443 0.57032 Eigenvalues --- 0.59277 0.64874 1.24734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.29439147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23232197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 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0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.152414D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989594 7.932641 6.655185 2 9 0 -2.048453 10.786331 2.831788 3 9 0 2.369578 9.510057 -0.033308 4 8 0 1.063257 8.401861 4.432468 5 7 0 1.116166 11.122824 5.115053 6 7 0 2.082068 10.826778 6.007283 7 7 0 2.796612 12.409242 4.554804 8 7 0 -0.504010 7.371633 6.474173 9 7 0 3.790344 4.335428 11.992566 10 6 0 3.063921 11.625400 5.630486 11 6 0 1.562609 12.059137 4.254263 12 6 0 -0.124542 10.393502 5.118205 13 6 0 -0.076257 9.167877 4.167952 14 6 0 -1.366549 8.305739 4.350766 15 6 0 -1.345557 7.084259 3.427061 16 6 0 -1.491311 7.859256 5.778578 17 6 0 -2.204459 7.262009 8.025253 18 6 0 -0.879872 7.033823 7.754588 19 6 0 3.001861 4.798019 11.275763 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119574 6.404948 10.053561 22 6 0 0.820872 5.856410 10.908800 23 6 0 2.028333 5.364762 10.395358 24 6 0 2.278119 5.434469 9.019409 25 6 0 1.329004 5.981852 8.171423 26 6 0 0.036603 9.654008 2.730893 27 6 0 1.163757 9.344264 1.971465 28 6 0 1.277952 9.821954 0.674977 29 6 0 0.301309 10.612548 0.089009 30 6 0 -0.827807 10.929829 0.836441 31 6 0 -0.939404 10.449650 2.130140 32 1 0 4.007955 11.647144 6.157359 33 1 0 0.960244 12.445477 3.443399 34 1 0 0.944305 8.018625 5.319619 35 1 0 -2.230680 8.930546 4.106715 36 1 0 -2.751821 7.052539 8.932888 37 1 0 -1.038901 6.806110 10.468492 38 1 0 0.634296 5.812723 11.976568 39 1 0 3.215053 5.056924 8.623794 40 1 0 1.516991 6.032268 7.104699 41 1 0 1.949465 8.739791 2.406808 42 1 0 0.429793 10.968736 -0.926752 43 1 0 -1.624429 11.544384 0.431905 44 1 0 -0.941865 11.060917 4.837147 45 1 0 -0.279911 10.058413 6.145529 46 1 0 -0.449802 6.490516 3.621296 47 1 0 -2.227597 6.459944 3.592028 48 1 0 -1.333206 7.398130 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862886 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646099 4.234456 4.783068 0.000000 5 N 5.422781 3.916803 5.538744 2.805774 0.000000 6 N 5.875165 5.210241 6.189117 3.065656 1.347844 7 N 7.611290 5.392335 5.444116 4.367904 2.189211 8 N 2.554530 5.226130 7.428168 2.772409 4.306230 9 N 9.348537 12.634301 13.168790 9.007106 10.025975 10 C 7.164602 5.888389 6.085668 3.978581 2.076536 11 C 6.596586 4.084512 5.052947 3.695508 1.347943 12 C 4.077581 3.013877 5.791304 2.418210 1.439193 13 C 4.024882 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720671 3.814938 5.626801 2.923919 5.021893 16 C 1.737434 4.190674 7.170051 2.938069 4.229667 17 C 1.715597 6.278317 9.534986 4.988520 5.865297 18 C 2.543125 6.299274 8.794430 4.084575 5.260347 19 C 8.189819 11.518085 12.267770 7.973490 9.028475 20 C 3.982412 7.579582 9.494216 4.756225 5.943137 21 C 4.703171 8.664358 10.843547 6.081401 6.940769 22 C 6.076481 9.888138 11.639474 6.962826 7.835166 23 C 6.764798 10.159783 11.227511 6.761020 7.865682 24 C 6.291202 9.254637 9.928266 5.596546 6.996536 25 C 4.975424 7.937376 8.991588 4.461710 5.984672 26 C 5.246050 2.374825 3.619987 2.348882 3.001182 27 C 6.417183 3.624639 2.345338 2.637188 3.612158 28 C 7.585799 4.080052 1.338132 4.022623 4.629548 29 C 7.818352 3.615856 2.346953 4.932884 5.117176 30 C 6.893058 2.343497 3.604925 4.785202 4.703488 31 C 5.569080 1.354863 4.063583 3.674889 3.686223 32 H 7.937951 6.962795 6.750984 4.709391 3.118294 33 H 6.803123 3.489856 4.763445 4.164097 2.137322 34 H 4.155321 4.775573 5.736690 0.973682 3.115676 35 H 2.840153 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187444 10.614179 6.052211 6.790023 37 H 4.428948 8.670675 11.367360 6.587797 7.206778 38 H 6.778182 10.749927 12.685370 7.987558 8.689636 39 H 7.116376 9.699378 9.771931 5.778065 7.315171 40 H 4.911495 7.319239 7.985804 3.600230 5.480247 41 H 6.564641 4.511350 2.593063 2.236707 3.702408 42 H 8.854143 4.505729 2.586262 5.975898 6.082619 43 H 7.323768 2.552230 4.506329 5.753574 5.442467 44 H 4.157472 2.306816 6.090333 3.354826 2.077632 45 H 3.481529 3.826028 6.745259 2.735479 2.035653 46 H 4.211265 4.651132 5.515675 2.569160 5.112910 47 H 3.483161 4.396326 6.601536 3.912429 5.936566 48 H 4.615686 3.492189 4.898574 3.310919 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340946 6.321043 0.000000 9 N 8.993300 11.022444 7.623168 0.000000 10 C 1.320533 1.357555 5.615734 9.702960 0.000000 11 C 2.204910 1.317445 5.583154 11.157949 2.082320 12 C 2.418122 3.593573 3.333817 9.964107 3.456342 13 C 3.285339 4.348502 2.954339 9.976360 4.247251 14 C 4.581773 5.849126 2.474951 10.037630 5.682156 15 C 5.693207 6.839942 3.174220 10.358640 6.702279 16 C 4.650541 6.370736 1.302456 8.884081 5.912353 17 C 5.929088 7.971746 2.304212 7.761579 7.247752 18 C 5.119831 7.256051 1.376536 6.859498 6.414662 19 C 8.059084 10.155990 6.478417 1.161681 8.859240 20 C 5.473966 7.709478 2.456998 5.391649 6.673736 21 C 6.385309 8.648237 3.727505 4.830126 7.546611 22 C 7.093661 9.338973 4.870024 3.507948 8.134685 23 C 7.006547 9.182975 5.080943 2.591387 7.935492 24 C 6.179671 8.297529 4.239230 3.512034 7.101401 25 C 5.359470 7.519651 2.858687 4.834257 6.427747 26 C 4.036589 4.305300 4.417425 11.320621 4.632352 27 C 4.396473 4.328272 5.191059 11.506948 4.711968 28 C 5.485414 4.904431 6.542945 12.825830 5.567690 29 C 6.184090 5.421989 7.205719 13.902168 6.274222 30 C 5.934274 5.399194 6.674551 13.757637 6.213874 31 C 4.929884 4.865882 5.341758 12.530829 5.446230 32 H 2.098706 2.148565 6.224002 9.357253 1.081327 33 H 3.232983 2.146807 6.088803 12.119019 3.143459 34 H 3.106945 4.826333 1.961940 8.135976 4.195025 35 H 5.080123 6.129908 3.319105 10.934098 6.133263 36 H 6.794889 8.868313 3.346603 7.716492 8.101837 37 H 6.768205 9.004329 4.069460 5.634597 7.966492 38 H 7.929007 10.162296 5.831149 3.484723 8.942206 39 H 6.435914 8.413581 4.879567 3.492870 7.219944 40 H 4.950854 6.986070 2.505176 5.651429 5.987438 41 H 4.163715 4.335483 4.943162 10.708595 4.467757 42 H 7.129587 6.142014 8.281595 14.906470 7.096986 43 H 6.733344 6.106707 7.428067 14.660753 7.000888 44 H 3.250878 3.984207 4.059850 10.900735 4.122420 45 H 2.487658 4.185904 2.716066 9.138237 3.728529 46 H 5.559359 6.814833 2.986338 9.628157 6.538358 47 H 6.593627 7.846257 3.479754 10.549797 7.670555 48 H 6.047746 6.848022 4.177155 11.314941 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954075 2.511769 1.501186 2.480221 17 C 7.171025 4.752182 4.800036 3.910668 4.681098 18 C 6.593312 4.336874 4.250169 3.666146 4.352803 19 C 10.202781 8.888158 8.893337 8.907451 9.258999 20 C 7.271319 5.300898 5.255675 4.925311 5.481088 21 C 8.272330 6.345575 6.502003 6.139203 6.773108 22 C 9.127258 7.416872 7.563708 7.334291 7.885267 23 C 9.096406 7.600753 7.594311 7.530714 7.930760 24 C 8.191751 6.751606 6.558815 6.582098 6.864924 25 C 7.234094 5.558561 5.305968 5.221482 5.556757 26 C 3.230169 2.504412 1.521249 2.531927 2.999771 27 C 3.569423 3.558453 2.528498 3.625197 3.677369 28 C 4.230521 4.694245 3.802969 4.775324 4.685269 29 C 4.586157 5.051945 4.343663 5.125007 5.128703 30 C 4.320987 4.372155 3.842951 4.418889 4.665597 31 C 3.655463 3.097691 2.557469 3.116086 3.629439 32 H 3.125897 4.441733 5.175451 6.581342 7.545499 33 H 1.081481 2.862226 3.513114 4.834740 5.836064 34 H 4.224099 2.612095 1.920589 2.522133 3.114207 35 H 4.919237 2.756660 2.168321 1.093923 2.157348 36 H 8.097521 5.711079 5.859855 4.948265 5.682667 37 H 8.542762 6.506228 6.797163 6.307361 7.053591 38 H 9.975643 8.282301 8.528565 8.268698 8.867395 39 H 8.417502 7.205630 6.898346 7.057240 7.205226 40 H 6.667099 5.065683 4.582025 4.589947 4.777644 41 H 3.818482 3.793144 2.718168 3.868246 3.826078 42 H 5.414347 6.097515 5.427263 6.178235 6.098911 43 H 5.003259 5.053276 4.690700 5.090461 5.379726 44 H 2.758366 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954828 4.192832 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234339 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147835 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226899 5.739582 10.265875 6.742932 27 C 4.873268 7.233880 6.554316 10.517458 7.367863 28 C 6.129253 8.526844 7.908904 11.857000 8.750578 29 C 6.570031 8.971564 8.541871 12.893611 9.534155 30 C 5.856055 8.187008 7.939920 12.698224 9.067047 31 C 4.508420 6.820102 6.580717 11.450630 7.731524 32 H 6.688311 7.830231 6.908308 8.609344 6.949218 33 H 5.700580 7.607698 7.159495 11.135427 7.986559 34 H 2.483600 4.219910 3.197895 7.076828 3.786503 35 H 2.118834 4.259067 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745138 2.728080 4.583871 2.160437 38 H 6.864516 5.076598 4.648538 2.669479 3.407051 39 H 6.172372 5.881476 4.629477 2.673092 3.406299 40 H 3.761164 4.026024 2.677764 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762349 6.913259 42 H 7.636815 10.040792 9.621040 13.913829 10.607296 43 H 6.494983 8.736939 8.632566 13.583271 9.834333 44 H 3.382132 5.117604 4.973207 9.809824 6.076315 45 H 2.537408 3.880351 3.478098 8.047426 4.408008 46 H 2.758996 4.803006 4.190972 8.565594 5.084144 47 H 2.698368 4.505256 4.412777 9.441875 5.596095 48 H 3.433132 5.713483 5.405732 10.231514 6.524702 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006034 7.897742 6.689873 27 C 8.695216 9.599929 9.356596 8.136449 7.054970 28 C 10.079030 10.984789 10.719862 9.480501 8.422927 29 C 10.824664 11.830413 11.693704 10.510582 9.371496 30 C 10.292300 11.397813 11.423677 10.334734 9.106936 31 C 8.933775 10.062867 10.147777 9.108596 7.848822 32 H 7.726416 8.140410 7.832488 7.055565 6.582459 33 H 9.019325 9.958284 9.980334 9.054441 8.016773 34 H 5.113316 5.994110 5.829342 4.705886 3.525511 35 H 6.797087 8.064158 8.390533 7.529037 6.155323 36 H 2.933258 4.254302 5.276104 5.284499 4.287112 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258647 9.048285 8.672599 7.399977 6.420435 42 H 11.903664 12.898414 12.733814 11.531284 10.414143 43 H 11.011569 12.169546 12.280097 11.238601 9.978210 44 H 7.040254 8.188962 8.494820 7.714695 6.486227 45 H 5.352217 6.446495 6.739391 6.015277 4.828168 46 H 6.441305 7.424582 7.300438 6.139740 4.911879 47 H 6.796925 7.949375 8.099238 7.128081 5.817976 48 H 7.831941 8.930478 8.926185 7.808733 6.529251 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560075 6.390677 7.185715 7.225739 33 H 3.025405 3.438827 3.827267 3.878886 3.505788 34 H 3.193728 3.607716 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081651 36 H 7.280637 8.309341 9.596969 10.010467 9.180831 37 H 8.314906 9.137472 10.506001 11.136373 10.479791 38 H 10.029717 10.623285 12.008921 12.824323 12.346050 39 H 8.121699 8.175730 9.467922 10.592328 10.558342 40 H 5.868451 6.119164 7.467273 8.466212 8.293083 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928623 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322211 3.670067 4.771206 5.480180 5.254123 47 H 4.008765 4.737806 5.665789 5.992548 5.434386 48 H 2.662391 3.192077 3.949805 4.272450 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822231 4.808063 0.000000 35 H 2.807476 7.106731 4.793404 3.518987 0.000000 36 H 7.816815 8.631832 8.543868 5.258362 5.204848 37 H 9.100187 8.215366 9.227728 5.649264 6.812179 38 H 10.996808 8.904226 10.812707 7.019764 8.936638 39 H 9.407898 7.081172 9.301148 4.984530 8.066285 40 H 7.091782 6.215238 7.405695 2.731317 5.606510 41 H 3.368342 5.172690 3.973058 3.164632 4.516601 42 H 3.389504 7.965432 4.643314 6.927122 6.047158 43 H 2.133472 8.032131 4.069594 6.551268 4.550155 44 H 2.775165 5.156291 2.734512 3.611918 2.594813 45 H 4.087952 4.572746 3.812816 2.518246 3.038807 46 H 4.258873 7.272828 6.122208 2.676370 3.059560 47 H 4.440081 8.507061 6.783143 3.933830 2.523646 48 H 3.086973 7.800566 5.644994 3.769890 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812502 10.093449 7.335948 5.439475 42 H 11.075728 12.220315 13.896832 11.572385 9.489726 43 H 9.680619 11.114277 13.085603 11.515848 9.207503 44 H 6.009836 7.058672 8.999953 8.225970 6.039459 45 H 4.786960 5.462742 7.270672 6.585701 4.512062 46 H 5.816199 6.879734 8.452529 6.364851 4.026457 47 H 5.399144 6.987030 8.883121 7.543843 5.152058 48 H 6.713360 8.115236 9.923420 8.071554 5.684170 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925577 4.483948 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505809 6.443048 6.090447 4.754890 4.373844 47 H 4.904110 6.914499 6.016786 4.936839 4.823156 48 H 3.546363 5.176247 4.590448 4.427820 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087718346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713564484 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000007 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 -0.000000848 -0.000000649 2 9 -0.000000060 -0.000000333 -0.000000273 3 9 0.000000768 0.000000865 0.000000421 4 8 0.000000195 0.000000167 0.000000144 5 7 -0.000000547 0.000000214 0.000000368 6 7 -0.000000687 0.000000300 0.000000413 7 7 -0.000000529 0.000000687 0.000000867 8 7 -0.000000009 -0.000000399 -0.000000223 9 7 -0.000000239 0.000000270 0.000000324 10 6 -0.000000722 0.000000648 0.000000589 11 6 -0.000000693 0.000000223 0.000000530 12 6 -0.000000221 -0.000000028 0.000000083 13 6 0.000000054 0.000000077 -0.000000085 14 6 0.000000250 -0.000000296 -0.000000453 15 6 0.000000621 -0.000000260 -0.000000431 16 6 0.000000282 -0.000000409 -0.000000239 17 6 -0.000000153 -0.000000736 -0.000000481 18 6 -0.000000043 -0.000000349 -0.000000432 19 6 -0.000000350 0.000000345 0.000000008 20 6 -0.000000138 -0.000000286 -0.000000210 21 6 -0.000000289 -0.000000432 -0.000000125 22 6 -0.000000219 -0.000000348 -0.000000179 23 6 -0.000000131 -0.000000029 0.000000153 24 6 0.000000056 0.000000161 0.000000308 25 6 0.000000139 -0.000000015 -0.000000032 26 6 0.000000239 0.000000129 -0.000000016 27 6 0.000000381 0.000000439 0.000000242 28 6 0.000000548 0.000000556 0.000000297 29 6 0.000000510 0.000000397 0.000000123 30 6 0.000000250 0.000000044 -0.000000015 31 6 0.000000209 -0.000000077 -0.000000062 32 1 -0.000000863 0.000000772 0.000000875 33 1 -0.000000574 0.000000327 0.000000288 34 1 0.000000188 0.000000117 0.000000112 35 1 0.000000130 -0.000000471 -0.000000413 36 1 -0.000000268 -0.000000926 -0.000000661 37 1 -0.000000506 -0.000000651 -0.000000375 38 1 -0.000000562 -0.000000376 -0.000000206 39 1 0.000000148 0.000000429 0.000000237 40 1 0.000000252 0.000000153 0.000000033 41 1 0.000000492 0.000000592 0.000000301 42 1 0.000000571 0.000000478 0.000000189 43 1 0.000000209 -0.000000073 -0.000000147 44 1 -0.000000446 -0.000000228 -0.000000056 45 1 -0.000000495 -0.000000192 0.000000069 46 1 0.000000793 -0.000000035 -0.000000275 47 1 0.000000833 -0.000000416 -0.000000600 48 1 0.000000804 -0.000000173 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000926 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000048 Search for a local minimum. Step number 132 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 59 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 101 102 103 104 105 106 108 109 110 111 112 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 132 DE= -1.05D-11 DEPred=-2.15D-12 R= 4.86D+00 Trust test= 4.86D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00108 0.00151 0.00235 0.00266 0.00422 Eigenvalues --- 0.00559 0.00789 0.01043 0.01100 0.01358 Eigenvalues --- 0.01502 0.01586 0.01736 0.01850 0.01912 Eigenvalues --- 0.02015 0.02052 0.02109 0.02138 0.02154 Eigenvalues --- 0.02171 0.02176 0.02207 0.02223 0.02230 Eigenvalues --- 0.02240 0.02260 0.02314 0.02388 0.02551 Eigenvalues --- 0.02639 0.03048 0.03468 0.03705 0.04321 Eigenvalues --- 0.04695 0.04747 0.05014 0.05130 0.05380 Eigenvalues --- 0.05472 0.05638 0.05672 0.06267 0.06752 Eigenvalues --- 0.07417 0.07540 0.08506 0.09341 0.11444 Eigenvalues --- 0.12012 0.13330 0.13595 0.13965 0.14657 Eigenvalues --- 0.14979 0.15111 0.15303 0.15492 0.15710 Eigenvalues --- 0.15845 0.15910 0.15982 0.17061 0.17323 Eigenvalues --- 0.17436 0.18314 0.18471 0.19894 0.20065 Eigenvalues --- 0.20294 0.21904 0.21987 0.22120 0.22355 Eigenvalues --- 0.22564 0.22745 0.23126 0.23273 0.23767 Eigenvalues --- 0.24361 0.24804 0.25241 0.25387 0.25721 Eigenvalues --- 0.26970 0.28224 0.29485 0.29903 0.30391 Eigenvalues --- 0.31249 0.32895 0.33176 0.33654 0.33900 Eigenvalues --- 0.34179 0.34293 0.34472 0.34491 0.34841 Eigenvalues --- 0.35098 0.35367 0.35396 0.35599 0.35639 Eigenvalues --- 0.35939 0.36264 0.36388 0.36745 0.37362 Eigenvalues --- 0.37900 0.38398 0.38835 0.40345 0.41328 Eigenvalues --- 0.42024 0.43206 0.43613 0.44874 0.45479 Eigenvalues --- 0.45706 0.46025 0.46616 0.47336 0.47608 Eigenvalues --- 0.47990 0.48278 0.48963 0.49847 0.51869 Eigenvalues --- 0.52483 0.52824 0.54450 0.54893 0.58023 Eigenvalues --- 0.61030 0.64335 1.25986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.78757991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08397558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90900 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 0.00000 0.00000 0.00000 0.00000 -0.94569 D7 -3.04306 -0.00000 0.00000 0.00001 0.00001 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06965 0.00000 0.00000 0.00001 0.00001 3.06966 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 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0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.875522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932657 6.655190 2 9 0 -2.048448 10.786325 2.831787 3 9 0 2.369591 9.510059 -0.033300 4 8 0 1.063262 8.401863 4.432476 5 7 0 1.116155 11.122841 5.115047 6 7 0 2.082066 10.826808 6.007271 7 7 0 2.796575 12.409289 4.554792 8 7 0 -0.504008 7.371623 6.474171 9 7 0 3.790332 4.335390 11.992561 10 6 0 3.063904 11.625448 5.630471 11 6 0 1.562576 12.059162 4.254257 12 6 0 -0.124544 10.393503 5.118208 13 6 0 -0.076252 9.167877 4.167956 14 6 0 -1.366542 8.305735 4.350767 15 6 0 -1.345544 7.084253 3.427063 16 6 0 -1.491307 7.859254 5.778578 17 6 0 -2.204453 7.262023 8.025259 18 6 0 -0.879869 7.033822 7.754589 19 6 0 3.001851 4.797988 11.275760 20 6 0 0.115776 6.469307 8.673838 21 6 0 -0.119556 6.404981 10.053566 22 6 0 0.820887 5.856434 10.908804 23 6 0 2.028326 5.364739 10.395356 24 6 0 2.278095 5.434408 9.019401 25 6 0 1.328983 5.981797 8.171416 26 6 0 0.036610 9.654005 2.730897 27 6 0 1.163766 9.344262 1.971471 28 6 0 1.277962 9.821953 0.674983 29 6 0 0.301319 10.612545 0.089012 30 6 0 -0.827799 10.929822 0.836442 31 6 0 -0.939397 10.449645 2.130141 32 1 0 4.007941 11.647207 6.157339 33 1 0 0.960201 12.445494 3.443397 34 1 0 0.944309 8.018624 5.319625 35 1 0 -2.230674 8.930539 4.106712 36 1 0 -2.751813 7.052561 8.932896 37 1 0 -1.038865 6.806181 10.468500 38 1 0 0.634325 5.812777 11.976576 39 1 0 3.215013 5.056827 8.623782 40 1 0 1.516956 6.032186 7.104687 41 1 0 1.949474 8.739791 2.406815 42 1 0 0.429804 10.968732 -0.926748 43 1 0 -1.624421 11.544376 0.431904 44 1 0 -0.941876 11.060907 4.837154 45 1 0 -0.279902 10.058413 6.145533 46 1 0 -0.449785 6.490516 3.621297 47 1 0 -2.227580 6.459933 3.592031 48 1 0 -1.333196 7.398124 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714635 5.418177 0.000000 4 O 4.646094 4.234454 4.783068 0.000000 5 N 5.422768 3.916788 5.538740 2.805783 0.000000 6 N 5.875164 5.210228 6.189102 3.065664 1.347844 7 N 7.611278 5.392310 5.444119 4.367928 2.189211 8 N 2.554529 5.226131 7.428167 2.772409 4.306249 9 N 9.348537 12.634306 13.168790 9.007108 10.026012 10 C 7.164599 5.888370 6.085658 3.978600 2.076536 11 C 6.596567 4.084487 5.052954 3.695526 1.347943 12 C 4.077565 3.013874 5.791305 2.418211 1.439193 13 C 4.024874 2.879979 4.873375 1.398299 2.478043 14 C 2.843206 2.987578 5.884652 2.433078 3.831970 15 C 3.720680 3.814939 5.626800 2.923919 5.021896 16 C 1.737433 4.190671 7.170050 2.938067 4.229672 17 C 1.715597 6.278311 9.534983 4.988515 5.865294 18 C 2.543125 6.299272 8.794428 4.084573 5.260358 19 C 8.189818 11.518089 12.267771 7.973492 9.028510 20 C 3.982412 7.579582 9.494214 4.756223 5.943158 21 C 4.703172 8.664346 10.843534 6.081386 6.940760 22 C 6.076482 9.888129 11.639463 6.962814 7.835167 23 C 6.764797 10.159786 11.227510 6.761021 7.865713 24 C 6.291200 9.254650 9.928277 5.596561 6.996596 25 C 4.975422 7.937390 8.991600 4.461727 5.984732 26 C 5.246043 2.374825 3.619987 2.348882 3.001178 27 C 6.417178 3.624638 2.345338 2.637189 3.612157 28 C 7.585794 4.080052 1.338131 4.022624 4.629542 29 C 7.818346 3.615856 2.346952 4.932884 5.117166 30 C 6.893051 2.343497 3.604924 4.785202 4.703475 31 C 5.569072 1.354863 4.063582 3.674888 3.686211 32 H 7.937954 6.962777 6.750970 4.709410 3.118294 33 H 6.803096 3.489825 4.763463 4.164115 2.137322 34 H 4.155315 4.775573 5.736690 0.973682 3.115693 35 H 2.840150 2.258889 6.215945 3.351960 4.126037 36 H 2.453375 7.187436 10.614176 6.052206 6.790016 37 H 4.428950 8.670651 11.367336 6.587771 7.206741 38 H 6.778183 10.749912 12.685352 7.987540 8.689621 39 H 7.116374 9.699400 9.771953 5.778091 7.315254 40 H 4.911492 7.319263 7.985828 3.600267 5.480335 41 H 6.564637 4.511350 2.593062 2.236709 3.702414 42 H 8.854137 4.505728 2.586262 5.975898 6.082607 43 H 7.323760 2.552230 4.506328 5.753573 5.442451 44 H 4.157441 2.306814 6.090342 3.354826 2.077631 45 H 3.481519 3.826032 6.745256 2.735473 2.035653 46 H 4.211278 4.651131 5.515668 2.569158 5.112914 47 H 3.483175 4.396331 6.601536 3.912427 5.936569 48 H 4.615691 3.492191 4.898576 3.310923 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340977 6.321071 0.000000 9 N 8.993352 11.022513 7.623168 0.000000 10 C 1.320534 1.357555 5.615768 9.703032 0.000000 11 C 2.204909 1.317445 5.583173 11.157997 2.082320 12 C 2.418122 3.593572 3.333825 9.964122 3.456342 13 C 3.285341 4.348508 2.954341 9.976364 4.247256 14 C 4.581781 5.849131 2.474950 10.037630 5.682165 15 C 5.693215 6.839951 3.174214 10.358631 6.702290 16 C 4.650556 6.370745 1.302456 8.884082 5.912368 17 C 5.929098 7.971747 2.304212 7.761579 7.247762 18 C 5.119856 7.256072 1.376536 6.859499 6.414690 19 C 8.059135 10.156055 6.478418 1.161681 8.859309 20 C 5.474002 7.709514 2.456999 5.391649 6.673779 21 C 6.385311 8.648239 3.727502 4.830127 7.546619 22 C 7.093674 9.338988 4.870022 3.507950 8.134706 23 C 7.006595 9.183031 5.080944 2.591388 7.935554 24 C 6.179752 8.297621 4.239233 3.512034 7.101501 25 C 5.359552 7.519737 2.858691 4.834257 6.427842 26 C 4.036581 4.305297 4.417425 11.320624 4.632346 27 C 4.396464 4.328279 5.191058 11.506950 4.711965 28 C 5.485400 4.904428 6.542944 12.825831 5.567679 29 C 6.184072 5.421972 7.205718 13.902171 6.274202 30 C 5.934257 5.399170 6.674550 13.757641 6.213853 31 C 4.929871 4.865863 5.341758 12.530833 5.446213 32 H 2.098706 2.148565 6.224041 9.357342 1.081328 33 H 3.232982 2.146807 6.088815 12.119061 3.143459 34 H 3.106967 4.826364 1.961940 8.135978 4.195055 35 H 5.080126 6.129902 3.319105 10.934099 6.133264 36 H 6.794895 8.868310 3.346603 7.716491 8.101843 37 H 6.768176 9.004296 4.069454 5.634599 7.966465 38 H 7.929001 10.162291 5.831146 3.484725 8.942206 39 H 6.436022 8.413706 4.879572 3.492870 7.220078 40 H 4.950967 6.986188 2.505182 5.651430 5.987566 41 H 4.163712 4.335504 4.943161 10.708596 4.467765 42 H 7.129567 6.141994 8.281594 14.906472 7.096962 43 H 6.733325 6.106676 7.428067 14.660758 7.000861 44 H 3.250877 3.984204 4.059848 10.900744 4.122418 45 H 2.487657 4.185903 2.716076 9.138246 3.728528 46 H 5.559368 6.814847 2.986332 9.628147 6.538373 47 H 6.593636 7.846265 3.479743 10.549780 7.670566 48 H 6.047751 6.848028 4.177151 11.314934 6.911498 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324565 1.551602 0.000000 14 C 4.762066 2.547608 1.562549 0.000000 15 C 5.821610 3.911771 2.549807 1.531563 0.000000 16 C 5.411930 2.954073 2.511768 1.501185 2.480221 17 C 7.171018 4.752171 4.800031 3.910667 4.681103 18 C 6.593323 4.336874 4.250168 3.666145 4.352802 19 C 10.202827 8.888171 8.893341 8.907451 9.258990 20 C 7.271342 5.300903 5.255676 4.925310 5.481083 21 C 8.272323 6.345557 6.501990 6.139199 6.773109 22 C 9.127263 7.416861 7.563699 7.334287 7.885266 23 C 9.096445 7.600763 7.594314 7.530713 7.930752 24 C 8.191822 6.751637 6.558830 6.582100 6.864911 25 C 7.234160 5.558594 5.305986 5.221485 5.556743 26 C 3.230167 2.504413 1.521249 2.531926 2.999771 27 C 3.569432 3.558455 2.528498 3.625196 3.677367 28 C 4.230522 4.694246 3.802969 4.775323 4.685267 29 C 4.586146 5.051945 4.343663 5.125006 5.128702 30 C 4.320968 4.372154 3.842950 4.418887 4.665595 31 C 3.655446 3.097690 2.557468 3.116085 3.629439 32 H 3.125898 4.441734 5.175456 6.581353 7.545513 33 H 1.081481 2.862225 3.513117 4.834735 5.836063 34 H 4.224123 2.612100 1.920590 2.522133 3.114204 35 H 4.919227 2.756659 2.168321 1.093923 2.157348 36 H 8.097510 5.711066 5.859850 4.948265 5.682675 37 H 8.542723 6.506188 6.797138 6.307352 7.053596 38 H 9.975630 8.282279 8.528549 8.268692 8.867396 39 H 8.417600 7.205678 6.898371 7.057245 7.205208 40 H 6.667194 5.065739 4.582058 4.589953 4.777622 41 H 3.818502 3.793147 2.718168 3.868245 3.826076 42 H 5.414335 6.097514 5.427263 6.178234 6.098910 43 H 5.003233 5.053274 4.690699 5.090460 5.379725 44 H 2.758363 1.091994 2.186480 2.829821 4.238523 45 H 3.312801 1.091704 2.178379 2.733835 4.167889 46 H 5.954835 4.192831 2.758011 2.160460 1.092079 47 H 6.793762 4.714335 3.506118 2.173488 1.093150 48 H 5.798513 4.234341 2.812098 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731677 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032383 2.501762 3.717440 1.401131 22 C 5.973001 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530931 4.941835 3.759071 2.453571 2.421994 25 C 4.147837 3.761051 2.481840 3.719790 1.400701 26 C 3.852794 6.226894 5.739580 10.265878 6.742931 27 C 4.873266 7.233876 6.554314 10.517460 7.367861 28 C 6.129251 8.526840 7.908902 11.857002 8.750577 29 C 6.570028 8.971560 8.541869 12.893613 9.534153 30 C 5.856052 8.187003 7.939918 12.698227 9.067046 31 C 4.508417 6.820096 6.580715 11.450634 7.731523 32 H 6.688331 7.830248 6.908344 8.609428 6.949271 33 H 5.700575 7.607684 7.159499 11.135466 7.986575 34 H 2.483598 4.219905 3.197892 7.076830 3.786502 35 H 2.118833 4.259066 4.327726 9.790431 5.694044 36 H 3.491325 1.080409 2.211997 6.608839 2.937748 37 H 4.827943 2.745144 2.728078 4.583873 2.160437 38 H 6.864514 5.076601 4.648538 2.669479 3.407052 39 H 6.172375 5.881473 4.629478 2.673093 3.406299 40 H 3.761168 4.026019 2.677764 4.596303 2.148631 41 H 4.897255 7.141835 6.286032 9.762351 6.913257 42 H 7.636813 10.040787 9.621038 13.913831 10.607294 43 H 6.494980 8.736933 8.632564 13.583275 9.834332 44 H 3.382120 5.117580 4.973197 9.809831 6.076312 45 H 2.537411 3.880342 3.478099 8.047434 4.408012 46 H 2.758999 4.803016 4.190974 8.565585 5.084141 47 H 2.698368 4.505263 4.412773 9.441859 5.596086 48 H 3.433132 5.713487 5.405731 10.231507 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412434 2.786964 2.411586 1.385470 0.000000 26 C 8.012617 9.050680 9.006035 7.897756 6.689888 27 C 8.695203 9.599918 9.356597 8.136462 7.054984 28 C 10.079017 10.984778 10.719862 9.480513 8.422940 29 C 10.824651 11.830403 11.693705 10.510594 9.371509 30 C 10.292288 11.397803 11.423679 10.334746 9.106949 31 C 8.933763 10.062858 10.147779 9.108609 7.848836 32 H 7.726432 8.140441 7.832564 7.055681 6.582567 33 H 9.019313 9.958284 9.980366 9.054501 8.016829 34 H 5.113301 5.994098 5.829343 4.705901 3.525529 35 H 6.797083 8.064155 8.390533 7.529040 6.155328 36 H 2.933264 4.254305 5.276103 5.284494 4.287106 37 H 1.085477 2.134142 3.389803 3.870901 3.400427 38 H 2.148722 1.084826 2.155049 3.404413 3.871738 39 H 3.870549 3.404782 2.154416 1.084848 2.148793 40 H 3.393086 3.871267 3.396393 2.145414 1.084336 41 H 8.258633 9.048275 8.672599 7.399989 6.420449 42 H 11.903651 12.898404 12.733814 11.531296 10.414155 43 H 11.011556 12.169537 12.280099 11.238614 9.978223 44 H 7.040228 8.188944 8.494824 7.714720 6.486252 45 H 5.352196 6.446480 6.739398 6.015305 4.828200 46 H 6.441309 7.424583 7.300430 6.139725 4.911863 47 H 6.796928 7.949373 8.099223 7.128054 5.817949 48 H 7.831941 8.930476 8.926179 7.808723 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395184 2.381248 2.725466 2.394184 1.384443 32 H 5.611134 5.560070 6.390663 7.185692 7.225716 33 H 3.025407 3.438844 3.827278 3.878882 3.505770 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031456 4.988177 5.038059 4.081649 36 H 7.280632 8.309337 9.596965 10.010463 9.180825 37 H 8.314881 9.137447 10.505976 11.136348 10.479767 38 H 10.029700 10.623268 12.008903 12.824306 12.346034 39 H 8.121723 8.175754 9.467945 10.592351 10.558365 40 H 5.868479 6.119192 7.467299 8.466236 8.293107 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715350 3.948764 4.877126 4.928632 4.004485 45 H 3.453037 4.474034 5.692958 6.109527 5.407957 46 H 3.322207 3.670060 4.771200 5.480174 5.254118 47 H 4.008766 4.737805 5.665789 5.992550 5.434388 48 H 2.662393 3.192078 3.949806 4.272450 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490657 0.000000 33 H 3.052299 4.158300 0.000000 34 H 4.430691 4.822263 4.808083 0.000000 35 H 2.807474 7.106734 4.793389 3.518986 0.000000 36 H 7.816809 8.631845 8.543849 5.258357 5.204847 37 H 9.100162 8.215344 9.227685 5.649239 6.812169 38 H 10.996792 8.904233 10.812690 7.019747 8.936633 39 H 9.407921 7.081326 9.301234 4.984555 8.066292 40 H 7.091807 6.215379 7.405778 2.731356 5.606517 41 H 3.368342 5.172696 3.973084 3.164633 4.516600 42 H 3.389503 7.965405 4.643309 6.927122 6.047155 43 H 2.133472 8.032103 4.069567 6.551268 4.550153 44 H 2.775170 5.156290 2.734509 3.611919 2.594804 45 H 4.087954 4.572745 3.812814 2.518244 3.038816 46 H 4.258869 7.272846 6.122211 2.676365 3.059560 47 H 4.440083 8.507076 6.783140 3.933825 2.523649 48 H 3.086974 7.800576 5.644992 3.769891 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313650 0.000000 38 H 4.718790 2.461851 0.000000 39 H 6.299326 4.955673 4.297981 0.000000 40 H 4.754566 4.294941 4.956055 2.478380 0.000000 41 H 8.218185 8.812478 10.093431 7.335972 5.439504 42 H 11.075723 12.220290 13.896815 11.572407 9.489749 43 H 9.680613 11.114253 13.085587 11.515870 9.207525 44 H 6.009809 7.058623 8.999923 8.226010 6.039503 45 H 4.786949 5.462699 7.270646 6.585742 4.512115 46 H 5.816211 6.879742 8.452533 6.364830 4.026431 47 H 5.399154 6.987042 8.883125 7.543808 5.152016 48 H 6.713366 8.115238 9.923420 8.071541 5.684155 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433287 5.925586 4.483953 0.000000 45 H 4.548284 7.165858 6.054863 1.776249 0.000000 46 H 3.505802 6.443043 6.090443 4.754885 4.373845 47 H 4.904108 6.914500 6.016790 4.936834 4.823161 48 H 3.546365 5.176247 4.590447 4.427818 4.729065 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5081623397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4707469639 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000009 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000520 -0.000000690 -0.000000478 2 9 0.000000023 -0.000000377 -0.000000389 3 9 0.000000965 0.000000780 0.000000263 4 8 0.000000607 0.000000340 0.000000077 5 7 -0.000000203 0.000000388 -0.000000068 6 7 -0.000000250 0.000000464 0.000000911 7 7 -0.000000811 0.000000582 0.000000549 8 7 0.000000161 -0.000000421 0.000000256 9 7 -0.000000362 0.000000354 0.000000269 10 6 -0.000001103 0.000000206 0.000000736 11 6 -0.000000442 0.000000600 0.000000497 12 6 -0.000000418 -0.000000569 0.000000040 13 6 -0.000000007 -0.000000147 -0.000000061 14 6 0.000000274 -0.000000210 -0.000000433 15 6 0.000000827 -0.000000177 -0.000000360 16 6 0.000000334 -0.000000723 -0.000000175 17 6 0.000000089 -0.000000920 -0.000000263 18 6 -0.000000119 -0.000000208 -0.000000748 19 6 -0.000000162 0.000000243 0.000000056 20 6 -0.000000098 -0.000000144 -0.000000057 21 6 -0.000000537 -0.000000593 -0.000000555 22 6 -0.000000048 -0.000000301 -0.000000254 23 6 -0.000000306 -0.000000028 0.000000146 24 6 0.000000046 0.000000106 0.000000442 25 6 -0.000000099 0.000000391 -0.000000211 26 6 0.000000331 0.000000174 -0.000000058 27 6 0.000000484 0.000000485 0.000000483 28 6 0.000000576 0.000000419 0.000000338 29 6 0.000000392 0.000000457 0.000000013 30 6 0.000000143 0.000000212 0.000000148 31 6 -0.000000164 0.000000081 -0.000000071 32 1 -0.000000920 0.000000777 0.000000828 33 1 -0.000000562 0.000000320 0.000000376 34 1 0.000000055 0.000000146 0.000000064 35 1 -0.000000076 -0.000000391 -0.000000529 36 1 -0.000000224 -0.000000931 -0.000000874 37 1 -0.000000325 -0.000000757 -0.000000430 38 1 -0.000000523 -0.000000401 -0.000000105 39 1 0.000000235 0.000000406 0.000000250 40 1 0.000000193 0.000000045 0.000000323 41 1 0.000000507 0.000000565 0.000000317 42 1 0.000000624 0.000000501 0.000000056 43 1 0.000000200 -0.000000100 -0.000000145 44 1 -0.000000504 -0.000000100 -0.000000106 45 1 -0.000000601 -0.000000303 0.000000165 46 1 0.000000738 -0.000000014 -0.000000255 47 1 0.000000785 -0.000000356 -0.000000579 48 1 0.000000796 -0.000000183 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001103 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000115 Search for a local minimum. Step number 133 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= 9.55D-12 DEPred=-8.88D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00211 0.00270 0.00359 0.00455 Eigenvalues --- 0.00614 0.00841 0.01022 0.01265 0.01535 Eigenvalues --- 0.01563 0.01743 0.01831 0.01924 0.02025 Eigenvalues --- 0.02050 0.02071 0.02112 0.02127 0.02147 Eigenvalues --- 0.02185 0.02199 0.02213 0.02227 0.02234 Eigenvalues --- 0.02251 0.02276 0.02303 0.02390 0.02540 Eigenvalues --- 0.02620 0.03067 0.03406 0.04049 0.04380 Eigenvalues --- 0.04697 0.04958 0.05056 0.05148 0.05385 Eigenvalues --- 0.05524 0.05689 0.06146 0.06640 0.06906 Eigenvalues --- 0.07392 0.07731 0.08270 0.09323 0.11412 Eigenvalues --- 0.11947 0.13356 0.13807 0.14058 0.14397 Eigenvalues --- 0.14987 0.15304 0.15433 0.15561 0.15760 Eigenvalues --- 0.15863 0.15899 0.15995 0.17045 0.17584 Eigenvalues --- 0.17774 0.18352 0.18863 0.19547 0.20208 Eigenvalues --- 0.20908 0.21874 0.21960 0.22255 0.22342 Eigenvalues --- 0.22430 0.22845 0.22975 0.23721 0.23880 Eigenvalues --- 0.24551 0.24902 0.25271 0.25694 0.27296 Eigenvalues --- 0.27747 0.27984 0.29750 0.29761 0.30582 Eigenvalues --- 0.30947 0.31587 0.33237 0.33536 0.34230 Eigenvalues --- 0.34293 0.34388 0.34629 0.34799 0.35082 Eigenvalues --- 0.35288 0.35369 0.35599 0.35663 0.35916 Eigenvalues --- 0.35978 0.36123 0.36449 0.36573 0.37222 Eigenvalues --- 0.37833 0.38401 0.39556 0.40848 0.41539 Eigenvalues --- 0.42294 0.43161 0.44138 0.44330 0.45475 Eigenvalues --- 0.45594 0.46379 0.46786 0.47191 0.47751 Eigenvalues --- 0.48117 0.48183 0.48749 0.50208 0.50848 Eigenvalues --- 0.52468 0.52723 0.53932 0.55561 0.58303 Eigenvalues --- 0.58834 0.64723 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.33395587D-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= 1.33770139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.728666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932668 6.655194 2 9 0 -2.048461 10.786316 2.831778 3 9 0 2.369590 9.510072 -0.033302 4 8 0 1.063261 8.401870 4.432471 5 7 0 1.116154 11.122833 5.115053 6 7 0 2.082054 10.826791 6.007287 7 7 0 2.796596 12.409256 4.554809 8 7 0 -0.504008 7.371627 6.474171 9 7 0 3.790333 4.335392 11.992558 10 6 0 3.063905 11.625416 5.630492 11 6 0 1.562595 12.059147 4.254264 12 6 0 -0.124551 10.393505 5.118202 13 6 0 -0.076256 9.167879 4.167951 14 6 0 -1.366544 8.305733 4.350764 15 6 0 -1.345541 7.084248 3.427066 16 6 0 -1.491307 7.859257 5.778578 17 6 0 -2.204448 7.262037 8.025263 18 6 0 -0.879866 7.033832 7.754590 19 6 0 3.001854 4.797992 11.275756 20 6 0 0.115779 6.469316 8.673839 21 6 0 -0.119559 6.404972 10.053564 22 6 0 0.820884 5.856426 10.908801 23 6 0 2.028329 5.364744 10.395353 24 6 0 2.278104 5.434428 9.019401 25 6 0 1.328991 5.981821 8.171418 26 6 0 0.036604 9.654008 2.730892 27 6 0 1.163763 9.344272 1.971468 28 6 0 1.277958 9.821961 0.674979 29 6 0 0.301311 10.612547 0.089007 30 6 0 -0.827809 10.929820 0.836434 31 6 0 -0.939407 10.449643 2.130134 32 1 0 4.007937 11.647164 6.157369 33 1 0 0.960231 12.445484 3.443399 34 1 0 0.944308 8.018630 5.319620 35 1 0 -2.230678 8.930534 4.106707 36 1 0 -2.751807 7.052579 8.932901 37 1 0 -1.038873 6.806159 10.468499 38 1 0 0.634318 5.812757 11.976571 39 1 0 3.215025 5.056858 8.623781 40 1 0 1.516968 6.032219 7.104690 41 1 0 1.949474 8.739806 2.406814 42 1 0 0.429796 10.968733 -0.926754 43 1 0 -1.624435 11.544368 0.431895 44 1 0 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6.278309 9.534986 4.988517 5.865276 18 C 2.543125 6.299273 8.794430 4.084575 5.260341 19 C 8.189817 11.518094 12.267773 7.973495 9.028496 20 C 3.982412 7.579585 9.494217 4.756226 5.943141 21 C 4.703171 8.664355 10.843541 6.081394 6.940755 22 C 6.076481 9.888138 11.639469 6.962821 7.835160 23 C 6.764797 10.159790 11.227513 6.761025 7.865699 24 C 6.291201 9.254650 9.928276 5.596559 6.996571 25 C 4.975423 7.937388 8.991598 4.461723 5.984703 26 C 5.246044 2.374825 3.619987 2.348883 3.001183 27 C 6.417180 3.624639 2.345338 2.637187 3.612156 28 C 7.585796 4.080052 1.338132 4.022623 4.629547 29 C 7.818347 3.615856 2.346953 4.932884 5.117177 30 C 6.893051 2.343497 3.604925 4.785202 4.703491 31 C 5.569071 1.354863 4.063583 3.674889 3.686225 32 H 7.937922 6.962799 6.750981 4.709387 3.118294 33 H 6.803101 3.489864 4.763442 4.164096 2.137322 34 H 4.155316 4.775575 5.736689 0.973682 3.115678 35 H 2.840151 2.258888 6.215948 3.351962 4.126042 36 H 2.453374 7.187433 10.614178 6.052207 6.789997 37 H 4.428949 8.670665 11.367347 6.587784 7.206746 38 H 6.778182 10.749923 12.685360 7.987550 8.689621 39 H 7.116375 9.699396 9.771948 5.778086 7.315223 40 H 4.911493 7.319256 7.985822 3.600257 5.480297 41 H 6.564640 4.511351 2.593063 2.236707 3.702405 42 H 8.854139 4.505729 2.586262 5.975898 6.082620 43 H 7.323760 2.552230 4.506329 5.753574 5.442470 44 H 4.157447 2.306818 6.090330 3.354825 2.077632 45 H 3.481499 3.826029 6.745259 2.735480 2.035654 46 H 4.211277 4.651137 5.515688 2.569161 5.112910 47 H 3.483185 4.396325 6.601542 3.912429 5.936565 48 H 4.615700 3.492195 4.898577 3.310914 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321048 0.000000 9 N 8.993327 11.022473 7.623167 0.000000 10 C 1.320533 1.357555 5.615738 9.702990 0.000000 11 C 2.204910 1.317445 5.583160 11.157974 2.082320 12 C 2.418122 3.593573 3.333824 9.964126 3.456341 13 C 3.285338 4.348502 2.954343 9.976367 4.247249 14 C 4.581771 5.849126 2.474950 10.037629 5.682154 15 C 5.693204 6.839942 3.174211 10.358623 6.702276 16 C 4.650534 6.370731 1.302456 8.884080 5.912346 17 C 5.929063 7.971723 2.304212 7.761577 7.247727 18 C 5.119822 7.256043 1.376535 6.859498 6.414652 19 C 8.059108 10.156013 6.478416 1.161681 8.859265 20 C 5.473967 7.709479 2.456998 5.391649 6.673737 21 C 6.385290 8.648219 3.727503 4.830125 7.546591 22 C 7.093653 9.338963 4.870022 3.507948 8.134674 23 C 7.006566 9.182992 5.080943 2.591387 7.935510 24 C 6.179712 8.297568 4.239231 3.512034 7.101444 25 C 5.359506 7.519684 2.858687 4.834257 6.427783 26 C 4.036589 4.305302 4.417428 11.320628 4.632352 27 C 4.396471 4.328270 5.191062 11.506954 4.711965 28 C 5.485414 4.904430 6.542947 12.825835 5.567690 29 C 6.184092 5.421992 7.205722 13.902175 6.274224 30 C 5.934276 5.399199 6.674553 13.757645 6.213878 31 C 4.929887 4.865887 5.341761 12.530838 5.446233 32 H 2.098705 2.148564 6.224004 9.357286 1.081327 33 H 3.232983 2.146807 6.088810 12.119042 3.143459 34 H 3.106946 4.826334 1.961943 8.135982 4.195025 35 H 5.080124 6.129910 3.319107 10.934100 6.133264 36 H 6.794859 8.868284 3.346603 7.716489 8.101805 37 H 6.768166 9.004290 4.069458 5.634596 7.966450 38 H 7.928987 10.162274 5.831147 3.484722 8.942182 39 H 6.435977 8.413643 4.879568 3.492871 7.220012 40 H 4.950912 6.986125 2.505177 5.651430 5.987497 41 H 4.163711 4.335477 4.943164 10.708599 4.467751 42 H 7.129589 6.142018 8.281597 14.906477 7.096989 43 H 6.733348 6.106714 7.428070 14.660763 7.000893 44 H 3.250878 3.984207 4.059858 10.900756 4.122420 45 H 2.487658 4.185904 2.716074 9.138258 3.728529 46 H 5.559355 6.814834 2.986323 9.628132 6.538355 47 H 6.593623 7.846257 3.479745 10.549778 7.670552 48 H 6.047742 6.848022 4.177146 11.314922 6.911486 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821608 3.911769 2.549806 1.531563 0.000000 16 C 5.411924 2.954070 2.511768 1.501186 2.480221 17 C 7.171005 4.752164 4.800030 3.910668 4.681105 18 C 6.593306 4.336870 4.250168 3.666145 4.352799 19 C 10.202803 8.888174 8.893344 8.907450 9.258982 20 C 7.271322 5.300902 5.255677 4.925310 5.481079 21 C 8.272316 6.345566 6.501997 6.139201 6.773103 22 C 9.127252 7.416870 7.563705 7.334289 7.885259 23 C 9.096423 7.600766 7.594317 7.530713 7.930746 24 C 8.191787 6.751632 6.558828 6.582098 6.864905 25 C 7.234124 5.558585 5.305981 5.221482 5.556739 26 C 3.230171 2.504412 1.521249 2.531928 2.999775 27 C 3.569421 3.558452 2.528498 3.625199 3.677374 28 C 4.230520 4.694244 3.802969 4.775326 4.685274 29 C 4.586160 5.051945 4.343664 5.125008 5.128709 30 C 4.320992 4.372155 3.842951 4.418889 4.665602 31 C 3.655468 3.097692 2.557469 3.116086 3.629443 32 H 3.125897 4.441732 5.175449 6.581340 7.545494 33 H 1.081482 2.862226 3.513115 4.834743 5.836069 34 H 4.224101 2.612099 1.920590 2.522132 3.114200 35 H 4.919240 2.756661 2.168322 1.093923 2.157348 36 H 8.097496 5.711058 5.859848 4.948265 5.682676 37 H 8.542729 6.506205 6.797150 6.307358 7.053592 38 H 9.975626 8.282292 8.528558 8.268695 8.867389 39 H 8.417556 7.205668 6.898366 7.057240 7.205201 40 H 6.667148 5.065721 4.582048 4.589947 4.777619 41 H 3.818477 3.793142 2.718167 3.868247 3.826082 42 H 5.414350 6.097515 5.427263 6.178237 6.098917 43 H 5.003265 5.053277 4.690701 5.090462 5.379730 44 H 2.758366 1.091995 2.186480 2.829829 4.238529 45 H 3.312803 1.091705 2.178380 2.733828 4.167883 46 H 5.954831 4.192831 2.758015 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798513 4.234339 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697836 0.000000 20 C 3.591266 2.536239 1.467994 4.229979 0.000000 21 C 4.719337 3.032380 2.501762 3.717439 1.401130 22 C 5.973001 4.409441 3.771987 2.451849 2.422367 23 C 6.318626 5.208978 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719789 1.400701 26 C 3.852796 6.226894 5.739581 10.265881 6.742934 27 C 4.873269 7.233877 6.554316 10.517462 7.367864 28 C 6.129254 8.526842 7.908904 11.857004 8.750579 29 C 6.570031 8.971561 8.541871 12.893616 9.534156 30 C 5.856054 8.187003 7.939919 12.698231 9.067048 31 C 4.508419 6.820096 6.580716 11.450637 7.731526 32 H 6.688304 7.830204 6.908298 8.609370 6.949218 33 H 5.700578 7.607681 7.159491 11.135447 7.986563 34 H 2.483599 4.219905 3.197893 7.076833 3.786505 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608838 2.937747 37 H 4.827946 2.745140 2.728079 4.583871 2.160437 38 H 6.864515 5.076598 4.648538 2.669478 3.407051 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897257 7.141837 6.286034 9.762352 6.913259 42 H 7.636816 10.040789 9.621040 13.913834 10.607297 43 H 6.494982 8.736934 8.632565 13.583279 9.834334 44 H 3.382129 5.117587 4.973205 9.809842 6.076321 45 H 2.537401 3.880328 3.478093 8.047446 4.408014 46 H 2.758993 4.803010 4.190964 8.565569 5.084129 47 H 2.698371 4.505271 4.412777 9.441857 5.596088 48 H 3.433132 5.713490 5.405729 10.231495 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050687 9.006039 7.897755 6.689885 27 C 8.695210 9.599925 9.356600 8.136461 7.054981 28 C 10.079024 10.984784 10.719865 9.480512 8.422937 29 C 10.824658 11.830410 11.693708 10.510593 9.371506 30 C 10.292295 11.397810 11.423683 10.334746 9.106946 31 C 8.933771 10.062865 10.147783 9.108609 7.848833 32 H 7.726392 8.140397 7.832507 7.055611 6.582497 33 H 9.019314 9.958280 9.980350 9.054474 8.016801 34 H 5.113309 5.994106 5.829347 4.705899 3.525525 35 H 6.797087 8.064159 8.390535 7.529039 6.155326 36 H 2.933260 4.254302 5.276102 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393084 3.871265 3.396391 2.145413 1.084335 41 H 8.258640 9.048280 8.672601 7.399988 6.420447 42 H 11.903659 12.898411 12.733818 11.531295 10.414153 43 H 11.011565 12.169545 12.280103 11.238613 9.978220 44 H 7.040248 8.188962 8.494835 7.714722 6.486251 45 H 5.352208 6.446494 6.739408 6.015307 4.828196 46 H 6.441294 7.424567 7.300416 6.139713 4.911853 47 H 6.796926 7.949371 8.099223 7.128057 5.817954 48 H 7.831935 8.930468 8.926169 7.808712 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611141 5.560072 6.390677 7.185717 7.225743 33 H 3.025408 3.438826 3.827267 3.878889 3.505793 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081650 36 H 7.280631 8.309338 9.596966 10.010463 9.180825 37 H 8.314894 9.137459 10.505988 11.136361 10.479780 38 H 10.029710 10.623277 12.008912 12.824316 12.346044 39 H 8.121718 8.175749 9.467940 10.592346 10.558360 40 H 5.868471 6.119185 7.467292 8.466230 8.293100 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715343 3.948753 4.877115 4.928622 4.004477 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322219 3.670078 4.771218 5.480191 5.254132 47 H 4.008767 4.737810 5.665794 5.992552 5.434387 48 H 2.662393 3.192078 3.949809 4.272456 3.887373 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052322 4.158300 0.000000 34 H 4.430691 4.822230 4.808066 0.000000 35 H 2.807475 7.106731 4.793408 3.518987 0.000000 36 H 7.816807 8.631798 8.543846 5.258358 5.204848 37 H 9.100175 8.215319 9.227699 5.649252 6.812177 38 H 10.996802 8.904198 10.812693 7.019756 8.936638 39 H 9.407916 7.081246 9.301197 4.984549 8.066288 40 H 7.091800 6.215300 7.405740 2.731345 5.606513 41 H 3.368342 5.172684 3.973054 3.164631 4.516601 42 H 3.389504 7.965435 4.643317 6.927122 6.047157 43 H 2.133472 8.032137 4.069602 6.551269 4.550154 44 H 2.775164 5.156291 2.734512 3.611921 2.594816 45 H 4.087952 4.572745 3.812816 2.518252 3.038808 46 H 4.258881 7.272823 6.122215 2.676361 3.059560 47 H 4.440082 8.507057 6.783146 3.933826 2.523644 48 H 3.086979 7.800560 5.644999 3.769880 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294940 4.956053 2.478379 0.000000 41 H 8.218186 8.812489 10.093439 7.335966 5.439497 42 H 11.075724 12.220303 13.896825 11.572403 9.489743 43 H 9.680612 11.114266 13.085598 11.515866 9.207518 44 H 6.009815 7.058652 8.999947 8.226007 6.039494 45 H 4.786933 5.462717 7.270664 6.585742 4.512104 46 H 5.816205 6.879728 8.452516 6.364818 4.026424 47 H 5.399162 6.987040 8.883121 7.543811 5.152025 48 H 6.713370 8.115236 9.923412 8.071528 5.684147 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433276 5.925576 4.483948 0.000000 45 H 4.548287 7.165859 6.054861 1.776249 0.000000 46 H 3.505820 6.443060 6.090456 4.754892 4.373841 47 H 4.904114 6.914502 6.016788 4.936840 4.823154 48 H 3.546362 5.176252 4.590455 4.427823 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087841559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713687738 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000016 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000000935 -0.000000709 2 9 -0.000000012 -0.000000330 -0.000000210 3 9 0.000000704 0.000000863 0.000000463 4 8 0.000000049 0.000000112 0.000000099 5 7 -0.000000522 0.000000204 0.000000483 6 7 -0.000000834 0.000000206 0.000000330 7 7 -0.000000664 0.000000798 0.000000646 8 7 0.000000041 -0.000000240 -0.000000448 9 7 -0.000000172 0.000000291 0.000000324 10 6 -0.000000631 0.000000681 0.000000750 11 6 -0.000000785 0.000000186 0.000000430 12 6 -0.000000429 0.000000179 0.000000058 13 6 0.000000146 0.000000177 -0.000000085 14 6 0.000000257 -0.000000325 -0.000000242 15 6 0.000000581 -0.000000326 -0.000000422 16 6 -0.000000039 -0.000000254 -0.000000478 17 6 -0.000000199 -0.000000672 -0.000000786 18 6 -0.000000133 -0.000000517 0.000000050 19 6 0.000000078 -0.000000009 0.000000526 20 6 -0.000000065 -0.000000315 -0.000000504 21 6 -0.000000328 -0.000000347 -0.000000105 22 6 -0.000000610 -0.000000229 0.000000098 23 6 -0.000000182 0.000000087 -0.000000117 24 6 0.000000021 0.000000271 -0.000000275 25 6 0.000000181 -0.000000135 0.000000112 26 6 0.000000168 0.000000155 0.000000075 27 6 0.000000350 0.000000409 0.000000190 28 6 0.000000505 0.000000639 0.000000172 29 6 0.000000505 0.000000373 0.000000193 30 6 0.000000355 0.000000013 -0.000000108 31 6 0.000000276 -0.000000161 -0.000000061 32 1 -0.000000714 0.000000783 0.000000933 33 1 -0.000000461 0.000000251 0.000000428 34 1 0.000000222 0.000000129 0.000000129 35 1 0.000000217 -0.000000485 -0.000000394 36 1 -0.000000319 -0.000000972 -0.000000521 37 1 -0.000000610 -0.000000604 -0.000000306 38 1 -0.000000548 -0.000000410 -0.000000079 39 1 0.000000226 0.000000411 0.000000294 40 1 0.000000291 0.000000182 -0.000000041 41 1 0.000000512 0.000000557 0.000000297 42 1 0.000000571 0.000000458 0.000000258 43 1 0.000000226 -0.000000069 -0.000000121 44 1 -0.000000364 -0.000000333 0.000000007 45 1 -0.000000407 -0.000000138 -0.000000058 46 1 0.000000803 -0.000000039 -0.000000295 47 1 0.000000837 -0.000000440 -0.000000609 48 1 0.000000799 -0.000000132 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000972 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000073 Search for a local minimum. Step number 134 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= 4.14D-11 DEPred=-1.73D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00018 0.00065 0.00172 0.00261 0.00345 Eigenvalues --- 0.00643 0.00778 0.00830 0.01132 0.01288 Eigenvalues --- 0.01500 0.01729 0.01808 0.01880 0.01916 Eigenvalues --- 0.01995 0.02030 0.02069 0.02139 0.02155 Eigenvalues --- 0.02174 0.02197 0.02203 0.02211 0.02235 Eigenvalues --- 0.02245 0.02254 0.02309 0.02348 0.02447 Eigenvalues --- 0.02625 0.02838 0.03413 0.03692 0.04238 Eigenvalues --- 0.04404 0.04682 0.04919 0.04957 0.05188 Eigenvalues --- 0.05503 0.05588 0.05898 0.06069 0.06596 Eigenvalues --- 0.07293 0.07464 0.08125 0.09291 0.11260 Eigenvalues --- 0.11723 0.13261 0.13652 0.13858 0.14672 Eigenvalues --- 0.14866 0.15145 0.15293 0.15429 0.15565 Eigenvalues --- 0.15771 0.15877 0.15972 0.16175 0.17155 Eigenvalues --- 0.17602 0.17797 0.18466 0.18969 0.19596 Eigenvalues --- 0.20505 0.21360 0.21892 0.21995 0.22096 Eigenvalues --- 0.22251 0.22605 0.22819 0.23341 0.23761 Eigenvalues --- 0.24501 0.24611 0.24947 0.25187 0.25606 Eigenvalues --- 0.27421 0.27837 0.28778 0.29391 0.30212 Eigenvalues --- 0.30493 0.32257 0.32915 0.33356 0.33938 Eigenvalues --- 0.34257 0.34332 0.34431 0.34963 0.34998 Eigenvalues --- 0.35194 0.35305 0.35478 0.35502 0.35653 Eigenvalues --- 0.35866 0.36011 0.36426 0.36635 0.37165 Eigenvalues --- 0.37998 0.38524 0.39238 0.40392 0.40626 Eigenvalues --- 0.41051 0.42975 0.43946 0.44542 0.44868 Eigenvalues --- 0.45442 0.46629 0.47169 0.47313 0.47593 Eigenvalues --- 0.48123 0.48465 0.48530 0.48947 0.51020 Eigenvalues --- 0.51646 0.52097 0.54721 0.54857 0.58224 Eigenvalues --- 0.59540 0.64712 1.23520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.06840129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81796355D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04342 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95278 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 0.00000 0.00000 0.00001 0.00001 2.64776 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64695 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00001 -0.00001 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96239 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00001 0.00001 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00001 0.00001 1.92010 A22 1.92681 -0.00000 0.00000 -0.00001 -0.00001 1.92680 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 0.00000 0.00000 0.00001 0.00001 1.91611 A25 1.90543 -0.00000 0.00000 0.00001 0.00001 1.90544 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00001 0.00001 1.88711 A30 1.91513 -0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98237 A40 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0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 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0.00001 -1.05045 D48 -0.03800 -0.00000 0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 -0.00000 -0.00000 3.13868 D50 2.03994 0.00000 0.00000 0.00001 0.00001 2.03995 D51 -1.06657 0.00000 0.00000 0.00001 0.00001 -1.06656 D52 -2.13566 0.00000 0.00000 0.00002 0.00002 -2.13563 D53 1.04102 0.00000 0.00000 0.00002 0.00002 1.04104 D54 0.99649 -0.00000 0.00000 -0.00003 -0.00003 0.99647 D55 3.09550 0.00000 0.00000 -0.00003 -0.00003 3.09547 D56 -1.08989 0.00000 0.00000 -0.00003 -0.00003 -1.08992 D57 -1.13172 -0.00000 0.00000 -0.00002 -0.00002 -1.13174 D58 0.96728 -0.00000 0.00000 -0.00002 -0.00002 0.96726 D59 3.06507 -0.00000 0.00000 -0.00002 -0.00002 3.06505 D60 3.07719 -0.00000 0.00000 -0.00002 -0.00002 3.07718 D61 -1.10699 -0.00000 0.00000 -0.00002 -0.00002 -1.10700 D62 0.99081 -0.00000 0.00000 -0.00002 -0.00002 0.99079 D63 2.36183 -0.00000 0.00000 0.00002 0.00002 2.36185 D64 -0.79165 -0.00000 0.00000 -0.00000 -0.00000 -0.79165 D65 -1.78414 0.00000 0.00000 0.00002 0.00002 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0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00143 D104 3.12784 0.00000 0.00000 0.00001 0.00001 3.12785 D105 -0.02519 0.00000 0.00000 -0.00001 -0.00001 -0.02520 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00001 -0.00001 -3.13270 D108 -0.00008 -0.00000 0.00000 -0.00001 -0.00001 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D110 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D118 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00001 0.00001 3.13381 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 -0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.197020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989600 7.932671 6.655189 2 9 0 -2.048435 10.786355 2.831800 3 9 0 2.369560 9.510014 -0.033323 4 8 0 1.063249 8.401834 4.432457 5 7 0 1.116186 11.122823 5.115034 6 7 0 2.082104 10.826779 6.007242 7 7 0 2.796593 12.409281 4.554773 8 7 0 -0.504019 7.371639 6.474183 9 7 0 3.790332 4.335397 11.992562 10 6 0 3.063932 11.625433 5.630446 11 6 0 1.562596 12.059145 4.254238 12 6 0 -0.124519 10.393497 5.118213 13 6 0 -0.076255 9.167875 4.167953 14 6 0 -1.366548 8.305742 4.350769 15 6 0 -1.345547 7.084240 3.427089 16 6 0 -1.491316 7.859273 5.778587 17 6 0 -2.204470 7.262052 8.025263 18 6 0 -0.879889 7.033842 7.754600 19 6 0 3.001863 4.797992 11.275747 20 6 0 0.115761 6.469324 8.673845 21 6 0 -0.119615 6.404870 10.053564 22 6 0 0.820837 5.856326 10.908794 23 6 0 2.028330 5.364753 10.395350 24 6 0 2.278141 5.434544 9.019408 25 6 0 1.329022 5.981934 8.171432 26 6 0 0.036604 9.654003 2.730895 27 6 0 1.163745 9.344234 1.971458 28 6 0 1.277942 9.821928 0.674970 29 6 0 0.301313 10.612544 0.089011 30 6 0 -0.827792 10.929842 0.836450 31 6 0 -0.939391 10.449663 2.130148 32 1 0 4.007972 11.647197 6.157311 33 1 0 0.960216 12.445474 3.443380 34 1 0 0.944310 8.018625 5.319621 35 1 0 -2.230683 8.930540 4.106702 36 1 0 -2.751834 7.052600 8.932899 37 1 0 -1.038971 6.805965 10.468498 38 1 0 0.634239 5.812570 11.976556 39 1 0 3.215096 5.057053 8.623792 40 1 0 1.517026 6.032410 7.104713 41 1 0 1.949444 8.739741 2.406794 42 1 0 0.429798 10.968732 -0.926748 43 1 0 -1.624405 11.544413 0.431921 44 1 0 -0.941846 11.060912 4.837172 45 1 0 -0.279869 10.058406 6.145541 46 1 0 -0.449782 6.490513 3.621332 47 1 0 -2.227578 6.459920 3.592078 48 1 0 -1.333207 7.398087 2.380252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714631 5.418178 0.000000 4 O 4.646099 4.234456 4.783064 0.000000 5 N 5.422787 3.916783 5.538744 2.805797 0.000000 6 N 5.875192 5.210222 6.189098 3.065677 1.347841 7 N 7.611296 5.392293 5.444147 4.367960 2.189209 8 N 2.554532 5.226133 7.428172 2.772414 4.306244 9 N 9.348552 12.634304 13.168795 9.007113 10.025996 10 C 7.164625 5.888359 6.085674 3.978631 2.076531 11 C 6.596578 4.084467 5.052964 3.695542 1.347943 12 C 4.077578 3.013880 5.791312 2.418217 1.439193 13 C 4.024879 2.879979 4.873375 1.398302 2.478043 14 C 2.843208 2.987588 5.884644 2.433067 3.831973 15 C 3.720668 3.814981 5.626797 2.923887 5.021896 16 C 1.737433 4.190674 7.170049 2.938067 4.229672 17 C 1.715594 6.278306 9.534983 4.988522 5.865300 18 C 2.543124 6.299271 8.794434 4.084583 5.260359 19 C 8.189835 11.518084 12.267764 7.973489 9.028491 20 C 3.982415 7.579577 9.494218 4.756227 5.943150 21 C 4.703184 8.664389 10.843579 6.081437 6.940847 22 C 6.076496 9.888162 11.639497 6.962853 7.835233 23 C 6.764808 10.159777 11.227504 6.761016 7.865692 24 C 6.291205 9.254600 9.928229 5.596507 6.996484 25 C 4.975426 7.937339 8.991555 4.461668 5.984614 26 C 5.246044 2.374824 3.619989 2.348881 3.001174 27 C 6.417174 3.624638 2.345340 2.637183 3.612162 28 C 7.585791 4.080052 1.338132 4.022620 4.629543 29 C 7.818345 3.615856 2.346952 4.932880 5.117159 30 C 6.893052 2.343497 3.604924 4.785199 4.703464 31 C 5.569075 1.354864 4.063582 3.674887 3.686202 32 H 7.937984 6.962768 6.750992 4.709448 3.118291 33 H 6.803099 3.489797 4.763469 4.164122 2.137326 34 H 4.155331 4.775574 5.736688 0.973682 3.115677 35 H 2.840155 2.258903 6.215933 3.351959 4.126060 36 H 2.453370 7.187427 10.614174 6.052212 6.790021 37 H 4.428967 8.670737 11.367419 6.587861 7.206909 38 H 6.778199 10.749969 12.685410 7.987601 8.689738 39 H 7.116377 9.699321 9.771869 5.778001 7.315078 40 H 4.911491 7.319173 7.985744 3.600144 5.480128 41 H 6.564631 4.511352 2.593065 2.236702 3.702427 42 H 8.854136 4.505728 2.586261 5.975894 6.082599 43 H 7.323763 2.552229 4.506327 5.753571 5.442438 44 H 4.157448 2.306823 6.090354 3.354831 2.077628 45 H 3.481542 3.826044 6.745263 2.735481 2.035656 46 H 4.211269 4.651162 5.515666 2.569111 5.112895 47 H 3.483148 4.396380 6.601536 3.912391 5.936566 48 H 4.615680 3.492250 4.898578 3.310899 5.229935 6 7 8 9 10 6 N 0.000000 7 N 2.263730 0.000000 8 N 4.340975 6.321078 0.000000 9 N 8.993339 11.022515 7.623170 0.000000 10 C 1.320534 1.357557 5.615776 9.703031 0.000000 11 C 2.204912 1.317447 5.583168 11.157990 2.082322 12 C 2.418117 3.593571 3.333812 9.964101 3.456338 13 C 3.285340 4.348517 2.954343 9.976364 4.247264 14 C 4.581782 5.849137 2.474953 10.037632 5.682172 15 C 5.693205 6.839961 3.174201 10.358606 6.702293 16 C 4.650560 6.370751 1.302458 8.884087 5.912376 17 C 5.929115 7.971757 2.304212 7.761600 7.247780 18 C 5.119866 7.256084 1.376535 6.859512 6.414707 19 C 8.059118 10.156051 6.478417 1.161680 8.859303 20 C 5.474001 7.709521 2.456992 5.391660 6.673788 21 C 6.385419 8.648349 3.727516 4.830127 7.546737 22 C 7.093759 9.339081 4.870030 3.507945 8.134804 23 C 7.006577 9.183025 5.080938 2.591392 7.935547 24 C 6.179625 8.297513 4.239212 3.512050 7.101383 25 C 5.359419 7.519626 2.858666 4.834271 6.427722 26 C 4.036573 4.305302 4.417428 11.320624 4.632348 27 C 4.396462 4.328305 5.191060 11.506952 4.711982 28 C 5.485393 4.904444 6.542949 12.825834 5.567687 29 C 6.184058 5.421966 7.205724 13.902171 6.274194 30 C 5.934241 5.399151 6.674555 13.757639 6.213836 31 C 4.929859 4.865849 5.341762 12.530832 5.446202 32 H 2.098708 2.148567 6.224056 9.357347 1.081329 33 H 3.232986 2.146808 6.088806 12.119052 3.143461 34 H 3.106949 4.826367 1.961953 8.135979 4.195054 35 H 5.080148 6.129920 3.319112 10.934109 6.133286 36 H 6.794914 8.868318 3.346601 7.716519 8.101860 37 H 6.768372 9.004491 4.069485 5.634594 7.966671 38 H 7.929143 10.162443 5.831160 3.484712 8.942366 39 H 6.435817 8.413520 4.879543 3.492893 7.219875 40 H 4.950731 6.985985 2.505140 5.651446 5.987345 41 H 4.163719 4.335551 4.943161 10.708598 4.467800 42 H 7.129550 6.141984 8.281599 14.906472 7.096951 43 H 6.733306 6.106646 7.428071 14.660754 7.000838 44 H 3.250870 3.984191 4.059832 10.900719 4.122406 45 H 2.487658 4.185903 2.716058 9.138218 3.728526 46 H 5.559336 6.814842 2.986316 9.628115 6.538358 47 H 6.593621 7.846272 3.479715 10.549738 7.670564 48 H 6.047755 6.848055 4.177143 11.314912 6.911516 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.324563 1.551603 0.000000 14 C 4.762062 2.547612 1.562546 0.000000 15 C 5.821611 3.911776 2.549808 1.531565 0.000000 16 C 5.411926 2.954068 2.511768 1.501188 2.480216 17 C 7.171019 4.752166 4.800032 3.910666 4.681086 18 C 6.593324 4.336864 4.250171 3.666146 4.352783 19 C 10.202815 8.888148 8.893336 8.907449 9.258960 20 C 7.271337 5.300885 5.255674 4.925308 5.481058 21 C 8.272415 6.345617 6.502038 6.139220 6.773081 22 C 9.127337 7.416903 7.563734 7.334302 7.885233 23 C 9.096430 7.600737 7.594306 7.530708 7.930721 24 C 8.191714 6.751541 6.558776 6.582075 6.864884 25 C 7.234048 5.558490 5.305927 5.221459 5.556724 26 C 3.230160 2.504416 1.521247 2.531923 2.999785 27 C 3.569441 3.558461 2.528496 3.625185 3.677361 28 C 4.230524 4.694253 3.802969 4.775317 4.685274 29 C 4.586132 5.051949 4.343662 5.125005 5.128728 30 C 4.320944 4.372157 3.842948 4.418891 4.665634 31 C 3.655425 3.097693 2.557466 3.116090 3.629475 32 H 3.125900 4.441731 5.175470 6.581366 7.545519 33 H 1.081482 2.862224 3.513109 4.834725 5.836064 34 H 4.224112 2.612083 1.920590 2.522136 3.114193 35 H 4.919238 2.756687 2.168326 1.093924 2.157351 36 H 8.097509 5.711059 5.859848 4.948262 5.682657 37 H 8.542896 6.506317 6.797228 6.307396 7.053571 38 H 9.975757 8.282359 8.528608 8.268717 8.867360 39 H 8.417425 7.205535 6.898285 7.057206 7.205183 40 H 6.666995 5.065564 4.581948 4.589907 4.777613 41 H 3.818526 3.793155 2.718168 3.868229 3.826049 42 H 5.414319 6.097518 5.427261 6.178233 6.098937 43 H 5.003202 5.053276 4.690697 5.090467 5.379771 44 H 2.758353 1.091994 2.186479 2.829827 4.238540 45 H 3.312802 1.091706 2.178384 2.733845 4.167891 46 H 5.954821 4.192819 2.758003 2.160461 1.092079 47 H 6.793761 4.714337 3.506115 2.173486 1.093149 48 H 5.798531 4.234364 2.812108 2.169766 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431628 0.000000 18 C 2.227062 1.371078 0.000000 19 C 7.731680 6.613860 5.697851 0.000000 20 C 3.591263 2.536248 1.467996 4.229992 0.000000 21 C 4.719352 3.032390 2.501772 3.717448 1.401136 22 C 5.973012 4.409456 3.771997 2.451856 2.422374 23 C 6.318626 5.208998 4.268156 1.429715 2.800281 24 C 5.530916 4.941853 3.759075 2.453577 2.421997 25 C 4.147820 3.761068 2.481843 3.719797 1.400703 26 C 3.852794 6.226891 5.739582 10.265871 6.742930 27 C 4.873263 7.233873 6.554317 10.517452 7.367860 28 C 6.129251 8.526839 7.908907 11.856995 8.750579 29 C 6.570030 8.971558 8.541873 12.893606 9.534153 30 C 5.856055 8.187000 7.939920 12.698220 9.067043 31 C 4.508420 6.820093 6.580716 11.450627 7.731520 32 H 6.688345 7.830273 6.908368 8.609428 6.949288 33 H 5.700565 7.607678 7.159494 11.135452 7.986566 34 H 2.483609 4.219919 3.197908 7.076824 3.786508 35 H 2.118838 4.259068 4.327731 9.790439 5.694047 36 H 3.491319 1.080407 2.211995 6.608875 2.937758 37 H 4.827975 2.745142 2.728091 4.583879 2.160443 38 H 6.864532 5.076612 4.648549 2.669484 3.407058 39 H 6.172352 5.881492 4.629480 2.673097 3.406301 40 H 3.761138 4.026036 2.677764 4.596309 2.148630 41 H 4.897248 7.141832 6.286035 9.762342 6.913257 42 H 7.636815 10.040784 9.621041 13.913822 10.607294 43 H 6.494984 8.736930 8.632565 13.583267 9.834329 44 H 3.382110 5.117566 4.973179 9.809805 6.076288 45 H 2.537409 3.880340 3.478085 8.047406 4.407987 46 H 2.758994 4.803001 4.190955 8.565545 5.084110 47 H 2.698350 4.505228 4.412736 9.441813 5.596042 48 H 3.433129 5.713471 5.405717 10.231479 6.524678 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410877 1.401181 0.000000 24 C 2.785722 2.423100 1.400176 0.000000 25 C 2.412436 2.786966 2.411588 1.385470 0.000000 26 C 8.012662 9.050713 9.006026 7.897703 6.689834 27 C 8.695247 9.599951 9.356588 8.136409 7.054931 28 C 10.079062 10.984813 10.719855 9.480463 8.422892 29 C 10.824695 11.830437 11.693696 10.510543 9.371460 30 C 10.292331 11.397836 11.423669 10.334695 9.106898 31 C 8.933807 10.062891 10.147770 9.108558 7.848783 32 H 7.726562 8.140553 7.832564 7.055562 6.582451 33 H 9.019394 9.958349 9.980349 9.054399 8.016723 34 H 5.113351 5.994133 5.829336 4.705847 3.525469 35 H 6.797116 8.064181 8.390537 7.529021 6.155306 36 H 2.933261 4.254317 5.276131 5.284528 4.287137 37 H 1.085478 2.134142 3.389805 3.870903 3.400431 38 H 2.148724 1.084826 2.155050 3.404415 3.871741 39 H 3.870550 3.404783 2.154416 1.084848 2.148793 40 H 3.393087 3.871268 3.396393 2.145412 1.084335 41 H 8.258676 9.048306 8.672589 7.399935 6.420395 42 H 11.903695 12.898437 12.733805 11.531246 10.414108 43 H 11.011599 12.169569 12.280089 11.238563 9.978173 44 H 7.040280 8.188978 8.494794 7.714624 6.486150 45 H 5.352257 6.446520 6.739365 6.015199 4.828083 46 H 6.441270 7.424539 7.300390 6.139695 4.911843 47 H 6.796862 7.949308 8.099176 7.128030 5.817934 48 H 7.831922 8.930451 8.926151 7.808695 6.529220 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407478 1.386404 0.000000 29 C 2.822840 2.428169 1.386444 0.000000 30 C 2.442103 2.787224 2.384883 1.390763 0.000000 31 C 1.395183 2.381247 2.725466 2.394184 1.384443 32 H 5.611142 5.560093 6.390676 7.185687 7.225703 33 H 3.025393 3.438847 3.827276 3.878862 3.505738 34 H 3.193728 3.607712 4.993596 5.873768 5.631550 35 H 2.748969 4.031445 4.988167 5.038054 4.081650 36 H 7.280627 8.309332 9.596962 10.010458 9.180819 37 H 8.314967 9.137530 10.506061 11.136434 10.479853 38 H 10.029757 10.623324 12.008962 12.824364 12.346091 39 H 8.121637 8.175665 9.467860 10.592266 10.558280 40 H 5.868379 6.119093 7.467209 8.466148 8.293018 41 H 2.144732 1.082706 2.149711 3.405267 3.869827 42 H 3.906593 3.402539 2.144763 1.084041 2.166082 43 H 3.408501 3.871013 3.383733 2.166646 1.084405 44 H 2.715355 3.948773 4.877137 4.928641 4.004493 45 H 3.453043 4.474040 5.692965 6.109533 5.407964 46 H 3.322216 3.670051 4.771206 5.480198 5.254151 47 H 4.008781 4.737800 5.665800 5.992584 5.434436 48 H 2.662422 3.192079 3.949822 4.272491 3.887424 31 32 33 34 35 31 C 0.000000 32 H 6.490650 0.000000 33 H 3.052269 4.158303 0.000000 34 H 4.430690 4.822270 4.808069 0.000000 35 H 2.807478 7.106760 4.793391 3.518997 0.000000 36 H 7.816803 8.631870 8.543841 5.258370 5.204847 37 H 9.100249 8.215564 9.227844 5.649325 6.812228 38 H 10.996849 8.904412 10.812806 7.019800 8.936672 39 H 9.407837 7.081114 9.301071 4.984468 8.066257 40 H 7.091714 6.215160 7.405592 2.731228 5.606474 41 H 3.368342 5.172738 3.973101 3.164628 4.516586 42 H 3.389502 7.965396 4.643288 6.927120 6.047149 43 H 2.133471 8.032081 4.069528 6.551267 4.550157 44 H 2.775177 5.156278 2.734504 3.611904 2.594835 45 H 4.087962 4.572743 3.812818 2.518227 3.038852 46 H 4.258897 7.272836 6.122198 2.676341 3.059562 47 H 4.440125 8.507076 6.783141 3.933807 2.523650 48 H 3.087030 7.800596 5.645010 3.769886 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313610 0.000000 38 H 4.718793 2.461850 0.000000 39 H 6.299365 4.955675 4.297982 0.000000 40 H 4.754599 4.294945 4.956056 2.478379 0.000000 41 H 8.218182 8.812559 10.093485 7.335880 5.439400 42 H 11.075718 12.220374 13.896872 11.572322 9.489664 43 H 9.680605 11.114338 13.085645 11.515787 9.207439 44 H 6.009792 7.058743 8.999997 8.225872 6.039340 45 H 4.786945 5.462835 7.270726 6.585593 4.511928 46 H 5.816196 6.879705 8.452484 6.364805 4.026430 47 H 5.399119 6.986965 8.883047 7.543797 5.152031 48 H 6.713348 8.115227 9.923394 8.071511 5.684139 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433297 5.925595 4.483960 0.000000 45 H 4.548290 7.165863 6.054870 1.776249 0.000000 46 H 3.505768 6.443069 6.090483 4.754885 4.373827 47 H 4.904079 6.914537 6.016850 4.936850 4.823157 48 H 3.546341 5.176287 4.590513 4.427855 4.729082 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340537 0.0735363 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5080894365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4706740267 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000079 -0.000015 0.000023 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000000763 -0.000001069 2 9 0.000000586 -0.000000191 -0.000000208 3 9 0.000000583 0.000000716 0.000000534 4 8 0.000000551 0.000002622 0.000001656 5 7 -0.000003262 -0.000002107 -0.000002885 6 7 0.000000874 0.000003757 0.000002223 7 7 -0.000001304 -0.000001746 0.000001188 8 7 -0.000002638 0.000001980 -0.000001073 9 7 0.000001128 -0.000000593 0.000000460 10 6 0.000001072 0.000000628 0.000000050 11 6 0.000001095 0.000002351 0.000002802 12 6 -0.000000601 -0.000001648 -0.000000826 13 6 0.000001124 -0.000002505 0.000000570 14 6 -0.000001951 -0.000001716 0.000000905 15 6 0.000001804 0.000001191 -0.000000268 16 6 0.000001673 -0.000001444 -0.000001944 17 6 -0.000000191 -0.000002440 0.000000782 18 6 0.000003145 -0.000001279 0.000000372 19 6 -0.000004870 0.000003333 -0.000001853 20 6 -0.000000190 -0.000000935 0.000003529 21 6 0.000000454 0.000000147 -0.000003213 22 6 0.000000130 -0.000000562 -0.000001512 23 6 0.000001705 -0.000001233 0.000000425 24 6 -0.000000222 -0.000000406 0.000002150 25 6 -0.000002004 0.000000501 0.000000441 26 6 0.000001061 -0.000000417 -0.000000657 27 6 0.000001716 0.000000824 -0.000000557 28 6 0.000000956 -0.000000367 0.000001960 29 6 0.000000613 0.000000263 -0.000000028 30 6 -0.000000478 0.000000551 0.000000318 31 6 -0.000001372 0.000000239 -0.000000253 32 1 -0.000001549 0.000000619 0.000000164 33 1 -0.000000636 0.000000205 0.000001176 34 1 0.000000035 -0.000000012 -0.000000765 35 1 0.000000982 -0.000000579 -0.000000064 36 1 -0.000000692 -0.000001068 -0.000000187 37 1 0.000000164 -0.000000952 -0.000000525 38 1 -0.000000572 -0.000000361 -0.000000183 39 1 0.000000315 0.000000584 0.000000152 40 1 0.000000606 0.000000233 -0.000000060 41 1 -0.000000309 0.000001404 -0.000000150 42 1 0.000000629 0.000000736 -0.000000368 43 1 0.000000147 -0.000000128 -0.000000186 44 1 -0.000001103 -0.000000208 -0.000000230 45 1 -0.000000154 -0.000000056 -0.000001071 46 1 0.000000083 0.000000184 -0.000000343 47 1 0.000000222 -0.000000846 -0.000000714 48 1 0.000000830 -0.000000031 -0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004870 RMS 0.000001330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004337 RMS 0.000000749 Search for a local minimum. Step number 135 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= 4.34D-10 DEPred=-1.20D-11 R=-3.63D+01 Trust test=-3.63D+01 RLast= 2.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00161 0.00231 0.00261 0.00273 0.00379 Eigenvalues --- 0.00714 0.00767 0.00839 0.01208 0.01461 Eigenvalues --- 0.01540 0.01720 0.01781 0.01906 0.01939 Eigenvalues --- 0.02054 0.02062 0.02114 0.02139 0.02154 Eigenvalues --- 0.02169 0.02199 0.02222 0.02226 0.02235 Eigenvalues --- 0.02253 0.02304 0.02320 0.02393 0.02489 Eigenvalues --- 0.02609 0.03025 0.03435 0.04355 0.04539 Eigenvalues --- 0.04651 0.04944 0.04997 0.05179 0.05416 Eigenvalues --- 0.05572 0.05609 0.05870 0.06662 0.06920 Eigenvalues --- 0.07173 0.07913 0.08105 0.09245 0.11233 Eigenvalues --- 0.11997 0.13421 0.13762 0.14055 0.14667 Eigenvalues --- 0.15021 0.15310 0.15339 0.15509 0.15763 Eigenvalues --- 0.15846 0.15892 0.15988 0.16873 0.17450 Eigenvalues --- 0.18167 0.18408 0.18945 0.19345 0.19979 Eigenvalues --- 0.21295 0.21844 0.21893 0.22090 0.22306 Eigenvalues --- 0.22491 0.22704 0.23176 0.23319 0.23794 Eigenvalues --- 0.24508 0.24890 0.25234 0.25509 0.26313 Eigenvalues --- 0.27320 0.28027 0.29389 0.30193 0.30336 Eigenvalues --- 0.31098 0.32793 0.33598 0.33693 0.33960 Eigenvalues --- 0.34250 0.34425 0.34572 0.34850 0.35210 Eigenvalues --- 0.35221 0.35386 0.35442 0.35628 0.35833 Eigenvalues --- 0.36009 0.36128 0.36629 0.36675 0.37300 Eigenvalues --- 0.38179 0.38693 0.38966 0.40777 0.41209 Eigenvalues --- 0.41682 0.43187 0.43822 0.44721 0.44914 Eigenvalues --- 0.45454 0.46359 0.46770 0.47297 0.47732 Eigenvalues --- 0.48061 0.48254 0.48822 0.49528 0.50347 Eigenvalues --- 0.51678 0.52338 0.53318 0.54976 0.56859 Eigenvalues --- 0.59092 0.64525 1.24486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.02320649D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60771173D-03 Quartic linear search produced a step of -0.96955. Iteration 1 RMS(Cart)= 0.00007168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 0.00000 3.28327 R2 3.24200 0.00000 0.00001 0.00000 0.00001 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 -0.00000 -0.00001 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00001 -0.00000 0.00001 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95278 0.00000 0.00000 0.00000 0.00001 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00000 -0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70177 -0.00000 -0.00001 0.00000 -0.00001 2.70176 R33 2.64776 -0.00000 -0.00001 0.00000 -0.00001 2.64775 R34 2.64695 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63651 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00001 1.86338 A3 1.91554 -0.00000 -0.00001 -0.00000 -0.00001 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00001 -0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96239 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00001 0.00000 -0.00001 2.14417 A14 2.21156 -0.00000 0.00000 -0.00000 0.00000 2.21156 A15 1.95209 -0.00000 -0.00000 0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92010 -0.00000 -0.00001 0.00000 -0.00000 1.92009 A22 1.92680 0.00000 0.00001 -0.00000 0.00001 1.92681 A23 1.86847 0.00000 0.00000 -0.00000 0.00000 1.86848 A24 1.91611 -0.00000 -0.00001 -0.00000 -0.00001 1.91610 A25 1.90544 0.00000 -0.00001 0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 0.00000 -0.00000 1.93710 A28 1.92198 0.00000 -0.00000 0.00000 -0.00000 1.92198 A29 1.88711 -0.00000 -0.00001 -0.00000 -0.00001 1.88710 A30 1.91512 0.00000 0.00001 0.00000 0.00001 1.91513 A31 1.90900 -0.00000 0.00000 -0.00000 0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 -0.00000 0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11159 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08476 0.00000 0.00001 0.00000 0.00001 2.08478 A47 2.20884 -0.00000 -0.00001 0.00000 -0.00001 2.20883 A48 2.11808 -0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 -0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 0.00000 -0.00000 2.10267 A56 2.08835 0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 -0.00000 0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09316 -0.00000 -0.00000 0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 0.00000 2.08876 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 0.00000 -0.00000 0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 0.00000 -0.00000 2.14572 A84 3.13961 0.00000 0.00002 0.00000 0.00002 3.13963 A85 3.14456 0.00000 0.00001 0.00000 0.00001 3.14457 D1 -0.00054 -0.00000 -0.00001 0.00000 -0.00001 -0.00055 D2 3.13026 -0.00000 0.00001 0.00000 0.00001 3.13027 D3 0.00783 0.00000 0.00001 -0.00000 0.00001 0.00785 D4 -3.10853 0.00000 0.00001 -0.00000 0.00001 -3.10852 D5 1.17165 0.00000 0.00004 -0.00000 0.00004 1.17169 D6 -0.94574 0.00000 0.00005 -0.00000 0.00004 -0.94570 D7 -3.04309 0.00000 0.00004 -0.00000 0.00004 -3.04305 D8 0.00977 -0.00000 -0.00002 -0.00000 -0.00002 0.00975 D9 3.06968 -0.00000 -0.00003 0.00000 -0.00003 3.06966 D10 -0.01217 0.00000 0.00002 0.00000 0.00002 -0.01215 D11 3.13148 0.00000 0.00002 -0.00000 0.00002 3.13150 D12 -3.06210 0.00000 0.00003 -0.00000 0.00003 -3.06207 D13 0.08156 0.00000 0.00003 -0.00001 0.00002 0.08158 D14 -1.59786 0.00000 0.00001 0.00000 0.00001 -1.59785 D15 2.54297 -0.00000 0.00000 0.00000 0.00001 2.54298 D16 0.49280 -0.00000 -0.00000 0.00000 0.00000 0.49280 D17 1.44375 0.00000 -0.00001 0.00001 0.00000 1.44375 D18 -0.69860 0.00000 -0.00001 0.00001 0.00000 -0.69860 D19 -2.74878 0.00000 -0.00001 0.00001 -0.00000 -2.74878 D20 -0.00462 0.00000 0.00001 0.00000 0.00001 -0.00461 D21 3.12963 0.00000 0.00001 0.00000 0.00001 3.12965 D22 -0.00233 -0.00000 -0.00000 0.00000 -0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 -0.00000 0.00000 -3.13646 D24 0.00854 -0.00000 -0.00001 -0.00000 -0.00001 0.00853 D25 -3.13521 0.00000 -0.00001 0.00000 -0.00001 -3.13522 D26 -0.00699 0.00000 0.00001 -0.00000 0.00001 -0.00698 D27 -3.13764 0.00000 -0.00001 -0.00000 -0.00001 -3.13766 D28 0.01338 -0.00000 0.00000 0.00000 0.00000 0.01338 D29 -3.14087 -0.00000 -0.00000 0.00000 -0.00000 -3.14087 D30 0.88569 -0.00000 -0.00003 0.00001 -0.00002 0.88568 D31 3.00947 0.00000 -0.00002 0.00001 -0.00001 3.00946 D32 -1.15987 -0.00000 -0.00003 0.00001 -0.00002 -1.15989 D33 3.01985 -0.00000 -0.00002 0.00001 -0.00001 3.01984 D34 -1.13956 0.00000 -0.00001 0.00001 -0.00000 -1.13956 D35 0.97428 -0.00000 -0.00002 0.00001 -0.00001 0.97427 D36 -1.16878 -0.00000 -0.00002 0.00001 -0.00001 -1.16879 D37 0.95500 0.00000 -0.00001 0.00001 -0.00000 0.95499 D38 3.06884 -0.00000 -0.00002 0.00001 -0.00001 3.06883 D39 -1.01887 -0.00000 -0.00003 -0.00000 -0.00003 -1.01890 D40 1.10534 -0.00000 -0.00002 0.00000 -0.00002 1.10532 D41 -3.11267 -0.00000 -0.00003 -0.00000 -0.00003 -3.11269 D42 -3.13863 -0.00000 -0.00003 -0.00000 -0.00003 -3.13866 D43 -1.01442 0.00000 -0.00002 -0.00000 -0.00002 -1.01444 D44 1.05076 -0.00000 -0.00002 -0.00000 -0.00003 1.05074 D45 1.04335 -0.00000 -0.00002 -0.00000 -0.00002 1.04332 D46 -3.11564 0.00000 -0.00001 -0.00000 -0.00001 -3.11564 D47 -1.05045 0.00000 -0.00001 -0.00000 -0.00002 -1.05047 D48 -0.03800 0.00000 -0.00000 -0.00000 -0.00001 -0.03800 D49 3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D50 2.03995 -0.00000 -0.00001 0.00000 -0.00001 2.03994 D51 -1.06656 -0.00000 -0.00001 -0.00000 -0.00001 -1.06657 D52 -2.13563 -0.00000 -0.00002 -0.00000 -0.00002 -2.13566 D53 1.04104 -0.00000 -0.00002 -0.00000 -0.00002 1.04102 D54 0.99647 0.00000 0.00003 -0.00000 0.00002 0.99649 D55 3.09547 0.00000 0.00003 -0.00000 0.00002 3.09549 D56 -1.08992 0.00000 0.00003 -0.00000 0.00002 -1.08990 D57 -1.13174 0.00000 0.00002 -0.00001 0.00002 -1.13173 D58 0.96726 0.00000 0.00002 -0.00001 0.00002 0.96728 D59 3.06505 -0.00000 0.00002 -0.00001 0.00001 3.06507 D60 3.07718 -0.00000 0.00002 -0.00000 0.00001 3.07719 D61 -1.10700 -0.00000 0.00002 -0.00001 0.00001 -1.10699 D62 0.99079 -0.00000 0.00001 -0.00000 0.00001 0.99080 D63 2.36185 -0.00000 -0.00002 0.00000 -0.00002 2.36183 D64 -0.79165 0.00000 0.00000 0.00001 0.00001 -0.79164 D65 -1.78412 -0.00000 -0.00002 0.00001 -0.00001 -1.78413 D66 1.34557 0.00000 0.00000 0.00001 0.00001 1.34558 D67 0.30013 -0.00000 -0.00001 0.00001 -0.00001 0.30013 D68 -2.85336 0.00000 0.00001 0.00001 0.00002 -2.85334 D69 -0.01350 -0.00000 -0.00001 -0.00000 -0.00001 -0.01351 D70 -3.14138 -0.00000 -0.00001 -0.00000 -0.00001 -3.14139 D71 3.10044 0.00000 -0.00001 -0.00000 -0.00001 3.10044 D72 -0.02744 0.00000 -0.00001 0.00000 -0.00001 -0.02744 D73 2.87468 -0.00000 -0.00009 -0.00003 -0.00012 2.87457 D74 -0.26733 -0.00000 -0.00009 -0.00002 -0.00011 -0.26744 D75 -0.28130 -0.00000 -0.00009 -0.00003 -0.00012 -0.28142 D76 2.85988 -0.00000 -0.00009 -0.00002 -0.00012 2.85976 D77 3.12869 -0.00000 -0.00000 -0.00000 -0.00000 3.12869 D78 -0.03514 0.00000 -0.00001 -0.00000 -0.00001 -0.03515 D79 -0.01248 -0.00000 -0.00001 -0.00000 -0.00001 -0.01249 D80 3.10687 -0.00000 -0.00001 -0.00000 -0.00001 3.10686 D81 -3.13190 -0.00000 0.00000 -0.00000 0.00000 -3.13190 D82 0.00363 0.00000 0.00001 0.00000 0.00001 0.00364 D83 0.00929 0.00000 0.00000 0.00000 0.00001 0.00929 D84 -3.13837 0.00000 0.00001 0.00000 0.00001 -3.13836 D85 0.00647 0.00000 0.00000 0.00000 0.00001 0.00648 D86 3.13770 -0.00000 -0.00000 0.00000 -0.00000 3.13770 D87 -3.11311 0.00000 0.00001 0.00000 0.00001 -3.11310 D88 0.01812 -0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14128 -0.00000 -0.00001 -0.00000 -0.00001 3.14127 D90 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00287 D91 0.00997 -0.00000 -0.00000 0.00000 -0.00000 0.00997 D92 -3.12844 0.00000 0.00000 0.00000 0.00001 -3.12843 D93 3.13876 0.00000 0.00001 -0.00000 0.00001 3.13877 D94 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 -0.00001 -0.00000 -0.00001 3.13746 D97 -0.00013 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 D98 -3.13560 -0.00000 -0.00001 -0.00000 -0.00001 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00001 3.13955 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.10973 -0.00000 -0.00001 0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 -0.00000 -0.00000 -0.00000 0.01954 D103 -0.00143 -0.00000 -0.00001 0.00000 -0.00001 -0.00143 D104 3.12785 -0.00000 -0.00001 0.00000 -0.00001 3.12784 D105 -0.02520 0.00000 0.00001 0.00000 0.00001 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13270 0.00000 0.00001 0.00000 0.00002 -3.13269 D108 -0.00008 0.00000 0.00001 -0.00000 0.00001 -0.00008 D109 -3.14121 0.00000 0.00001 -0.00000 0.00000 -3.14120 D110 0.00205 0.00000 0.00001 -0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D118 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13381 -0.00000 -0.00001 -0.00000 -0.00001 3.13380 D122 0.00104 0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00785 -0.00000 -0.00001 -0.00000 -0.00001 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.789286D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932654 6.655187 2 9 0 -2.048453 10.786321 2.831786 3 9 0 2.369593 9.510075 -0.033300 4 8 0 1.063263 8.401861 4.432469 5 7 0 1.116155 11.122833 5.115052 6 7 0 2.082067 10.826793 6.007273 7 7 0 2.796578 12.409280 4.554802 8 7 0 -0.504008 7.371622 6.474169 9 7 0 3.790330 4.335395 11.992564 10 6 0 3.063906 11.625432 5.630476 11 6 0 1.562578 12.059160 4.254268 12 6 0 -0.124545 10.393497 5.118209 13 6 0 -0.076252 9.167875 4.167953 14 6 0 -1.366543 8.305731 4.350763 15 6 0 -1.345543 7.084249 3.427060 16 6 0 -1.491306 7.859250 5.778575 17 6 0 -2.204451 7.262025 8.025258 18 6 0 -0.879868 7.033824 7.754588 19 6 0 3.001850 4.797994 11.275762 20 6 0 0.115777 6.469311 8.673838 21 6 0 -0.119552 6.404992 10.053566 22 6 0 0.820890 5.856446 10.908805 23 6 0 2.028326 5.364745 10.395356 24 6 0 2.278093 5.434407 9.019401 25 6 0 1.328981 5.981796 8.171416 26 6 0 0.036609 9.654007 2.730895 27 6 0 1.163766 9.344271 1.971470 28 6 0 1.277962 9.821963 0.674982 29 6 0 0.301316 10.612552 0.089012 30 6 0 -0.827804 10.929824 0.836441 31 6 0 -0.939402 10.449644 2.130139 32 1 0 4.007944 11.647185 6.157342 33 1 0 0.960203 12.445498 3.443411 34 1 0 0.944312 8.018621 5.319619 35 1 0 -2.230675 8.930535 4.106708 36 1 0 -2.751810 7.052564 8.932895 37 1 0 -1.038859 6.806197 10.468500 38 1 0 0.634330 5.812795 11.976577 39 1 0 3.215009 5.056822 8.623782 40 1 0 1.516953 6.032180 7.104687 41 1 0 1.949477 8.739802 2.406814 42 1 0 0.429800 10.968741 -0.926748 43 1 0 -1.624428 11.544375 0.431903 44 1 0 -0.941875 11.060904 4.837153 45 1 0 -0.279907 10.058406 6.145533 46 1 0 -0.449786 6.490511 3.621298 47 1 0 -2.227581 6.459931 3.592026 48 1 0 -1.333191 7.398118 2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646096 4.234455 4.783067 0.000000 5 N 5.422763 3.916795 5.538738 2.805781 0.000000 6 N 5.875158 5.210235 6.189098 3.065658 1.347844 7 N 7.611273 5.392319 5.444115 4.367923 2.189211 8 N 2.554530 5.226130 7.428171 2.772412 4.306241 9 N 9.348536 12.634306 13.168797 9.007112 10.026001 10 C 7.164593 5.888377 6.085652 3.978593 2.076536 11 C 6.596564 4.084497 5.052953 3.695525 1.347943 12 C 4.077561 3.013878 5.791304 2.418210 1.439193 13 C 4.024875 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987577 5.884655 2.433079 3.831969 15 C 3.720682 3.814940 5.626807 2.923918 5.021895 16 C 1.737434 4.190671 7.170053 2.938069 4.229668 17 C 1.715597 6.278308 9.534986 4.988517 5.865284 18 C 2.543125 6.299270 8.794431 4.084575 5.260347 19 C 8.189817 11.518088 12.267776 7.973495 9.028498 20 C 3.982411 7.579580 9.494218 4.756226 5.943145 21 C 4.703171 8.664341 10.843535 6.081387 6.940744 22 C 6.076481 9.888125 11.639465 6.962815 7.835150 23 C 6.764796 10.159784 11.227515 6.761024 7.865701 24 C 6.291199 9.254651 9.928285 5.596565 6.996588 25 C 4.975422 7.937391 8.991607 4.461731 5.984724 26 C 5.246044 2.374825 3.619987 2.348882 3.001179 27 C 6.417180 3.624638 2.345338 2.637187 3.612154 28 C 7.585796 4.080051 1.338132 4.022623 4.629542 29 C 7.818346 3.615856 2.346953 4.932884 5.117170 30 C 6.893050 2.343497 3.604925 4.785201 4.703482 31 C 5.569071 1.354863 4.063583 3.674888 3.686217 32 H 7.937947 6.962783 6.750961 4.709401 3.118294 33 H 6.803094 3.489837 4.763465 4.164115 2.137322 34 H 4.155320 4.775575 5.736689 0.973682 3.115688 35 H 2.840151 2.258888 6.215948 3.351961 4.126039 36 H 2.453375 7.187433 10.614179 6.052208 6.790006 37 H 4.428949 8.670644 11.367334 6.587770 7.206722 38 H 6.778183 10.749907 12.685352 7.987541 8.689603 39 H 7.116373 9.699402 9.771963 5.778096 7.315249 40 H 4.911491 7.319266 7.985838 3.600274 5.480332 41 H 6.564640 4.511350 2.593062 2.236708 3.702406 42 H 8.854138 4.505728 2.586262 5.975898 6.082612 43 H 7.323759 2.552230 4.506329 5.753573 5.442460 44 H 4.157441 2.306818 6.090337 3.354826 2.077631 45 H 3.481512 3.826034 6.745257 2.735477 2.035654 46 H 4.211276 4.651134 5.515682 2.569158 5.112913 47 H 3.483177 4.396328 6.601543 3.912427 5.936567 48 H 4.615694 3.492194 4.898581 3.310918 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340965 6.321063 0.000000 9 N 8.993337 11.022498 7.623168 0.000000 10 C 1.320533 1.357555 5.615757 9.703015 0.000000 11 C 2.204910 1.317445 5.583167 11.157986 2.082319 12 C 2.418123 3.593573 3.333820 9.964116 3.456342 13 C 3.285338 4.348507 2.954341 9.976365 4.247252 14 C 4.581777 5.849130 2.474950 10.037630 5.682161 15 C 5.693210 6.839950 3.174215 10.358632 6.702284 16 C 4.650549 6.370741 1.302456 8.884081 5.912361 17 C 5.929086 7.971737 2.304212 7.761577 7.247750 18 C 5.119841 7.256060 1.376536 6.859498 6.414676 19 C 8.059118 10.156038 6.478418 1.161681 8.859289 20 C 5.473984 7.709499 2.456998 5.391649 6.673761 21 C 6.385290 8.648219 3.727501 4.830127 7.546597 22 C 7.093653 9.338968 4.870021 3.507949 8.134683 23 C 7.006578 9.183015 5.080943 2.591387 7.935535 24 C 6.179738 8.297610 4.239233 3.512034 7.101486 25 C 5.359538 7.519726 2.858691 4.834257 6.427827 26 C 4.036580 4.305299 4.417426 11.320626 4.632344 27 C 4.396460 4.328275 5.191061 11.506955 4.711958 28 C 5.485398 4.904427 6.542947 12.825836 5.567676 29 C 6.184076 5.421978 7.205720 13.902175 6.274205 30 C 5.934262 5.399180 6.674551 13.757643 6.213859 31 C 4.929876 4.865872 5.341758 12.530835 5.446219 32 H 2.098706 2.148565 6.224028 9.357320 1.081327 33 H 3.232983 2.146806 6.088812 12.119052 3.143458 34 H 3.106957 4.826357 1.961944 8.135980 4.195044 35 H 5.080126 6.129905 3.319106 10.934100 6.133264 36 H 6.794883 8.868299 3.346603 7.716487 8.101830 37 H 6.768154 9.004273 4.069453 5.634598 7.966441 38 H 7.928979 10.162267 5.831145 3.484724 8.942180 39 H 6.436011 8.413698 4.879571 3.492871 7.220066 40 H 4.950958 6.986184 2.505182 5.651430 5.987556 41 H 4.163702 4.335493 4.943166 10.708602 4.467752 42 H 7.129571 6.142001 8.281596 14.906477 7.096967 43 H 6.733333 6.106689 7.428067 14.660759 7.000871 44 H 3.250879 3.984202 4.059846 10.900740 4.122418 45 H 2.487661 4.185904 2.716069 9.138241 3.728530 46 H 5.559361 6.814846 2.986331 9.628146 6.538366 47 H 6.593630 7.846264 3.479746 10.549784 7.670560 48 H 6.047746 6.848029 4.177151 11.314933 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324566 1.551602 0.000000 14 C 4.762067 2.547606 1.562550 0.000000 15 C 5.821612 3.911770 2.549807 1.531563 0.000000 16 C 5.411928 2.954070 2.511769 1.501186 2.480221 17 C 7.171009 4.752164 4.800030 3.910668 4.681105 18 C 6.593313 4.336867 4.250167 3.666145 4.352803 19 C 10.202814 8.888164 8.893341 8.907451 9.258991 20 C 7.271330 5.300895 5.255675 4.925310 5.481084 21 C 8.272306 6.345546 6.501987 6.139198 6.773110 22 C 9.127246 7.416851 7.563696 7.334287 7.885267 23 C 9.096433 7.600756 7.594314 7.530713 7.930753 24 C 8.191814 6.751633 6.558832 6.582101 6.864911 25 C 7.234153 5.558590 5.305987 5.221486 5.556744 26 C 3.230171 2.504413 1.521249 2.531927 2.999774 27 C 3.569431 3.558453 2.528498 3.625199 3.677373 28 C 4.230525 4.694245 3.802969 4.775325 4.685273 29 C 4.586154 5.051946 4.343663 5.125007 5.128706 30 C 4.320980 4.372157 3.842950 4.418887 4.665598 31 C 3.655456 3.097693 2.557468 3.116084 3.629440 32 H 3.125897 4.441733 5.175452 6.581348 7.545505 33 H 1.081481 2.862225 3.513120 4.834739 5.836070 34 H 4.224119 2.612099 1.920591 2.522135 3.114204 35 H 4.919231 2.756660 2.168322 1.093923 2.157348 36 H 8.097500 5.711059 5.859849 4.948265 5.682677 37 H 8.542703 6.506175 6.797133 6.307351 7.053598 38 H 9.975609 8.282267 8.528546 8.268692 8.867398 39 H 8.417596 7.205676 6.898374 7.057246 7.205207 40 H 6.667193 5.065738 4.582062 4.589954 4.777622 41 H 3.818496 3.793144 2.718168 3.868248 3.826084 42 H 5.414344 6.097516 5.427263 6.178235 6.098915 43 H 5.003247 5.053279 4.690700 5.090460 5.379727 44 H 2.758361 1.091994 2.186479 2.829822 4.238525 45 H 3.312801 1.091704 2.178380 2.733833 4.167887 46 H 5.954839 4.192830 2.758013 2.160460 1.092078 47 H 6.793763 4.714333 3.506118 2.173487 1.093150 48 H 5.798517 4.234342 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613834 5.697837 0.000000 20 C 3.591266 2.536239 1.467993 4.229980 0.000000 21 C 4.719335 3.032382 2.501761 3.717440 1.401131 22 C 5.973000 4.409442 3.771986 2.451850 2.422368 23 C 6.318627 5.208977 4.268147 1.429709 2.800275 24 C 5.530931 4.941833 3.759070 2.453571 2.421993 25 C 4.147836 3.761049 2.481839 3.719790 1.400701 26 C 3.852796 6.226894 5.739580 10.265879 6.742932 27 C 4.873269 7.233877 6.554316 10.517463 7.367863 28 C 6.129253 8.526841 7.908904 11.857006 8.750579 29 C 6.570030 8.971560 8.541870 12.893616 9.534154 30 C 5.856052 8.187001 7.939917 12.698229 9.067045 31 C 4.508417 6.820094 6.580714 11.450634 7.731522 32 H 6.688323 7.830235 6.908328 8.609405 6.949250 33 H 5.700575 7.607677 7.159491 11.135455 7.986565 34 H 2.483602 4.219908 3.197895 7.076831 3.786504 35 H 2.118834 4.259066 4.327727 9.790432 5.694044 36 H 3.491325 1.080409 2.211996 6.608837 2.937746 37 H 4.827942 2.745144 2.728078 4.583872 2.160437 38 H 6.864513 5.076600 4.648538 2.669479 3.407051 39 H 6.172375 5.881470 4.629477 2.673093 3.406298 40 H 3.761168 4.026017 2.677763 4.596303 2.148630 41 H 4.897258 7.141838 6.286036 9.762355 6.913261 42 H 7.636815 10.040788 9.621039 13.913835 10.607295 43 H 6.494980 8.736932 8.632563 13.583275 9.834331 44 H 3.382120 5.117577 4.973192 9.809826 6.076306 45 H 2.537406 3.880332 3.478089 8.047429 4.408003 46 H 2.758996 4.803014 4.190972 8.565584 5.084139 47 H 2.698368 4.505267 4.412777 9.441863 5.596090 48 H 3.433132 5.713489 5.405732 10.231507 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012615 9.050678 9.006036 7.897759 6.689891 27 C 8.695202 9.599919 9.356600 8.136467 7.054989 28 C 10.079016 10.984778 10.719865 9.480519 8.422945 29 C 10.824649 11.830402 11.693707 10.510599 9.371513 30 C 10.292285 11.397801 11.423680 10.334749 9.106952 31 C 8.933759 10.062855 10.147779 9.108612 7.848838 32 H 7.726407 8.140415 7.832541 7.055663 6.582550 33 H 9.019298 9.958269 9.980356 9.054496 8.016824 34 H 5.113303 5.994100 5.829345 4.705903 3.525532 35 H 6.797082 8.064154 8.390534 7.529041 6.155329 36 H 2.933263 4.254304 5.276100 5.284491 4.287103 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258634 9.048276 8.672603 7.399996 6.420456 42 H 11.903650 12.898403 12.733817 11.531302 10.414160 43 H 11.011553 12.169534 12.280099 11.238617 9.978225 44 H 7.040220 8.188936 8.494819 7.714717 6.486250 45 H 5.352184 6.446470 6.739392 6.015302 4.828196 46 H 6.441307 7.424581 7.300429 6.139723 4.911861 47 H 6.796933 7.949378 8.099227 7.128057 5.817952 48 H 7.831942 8.930476 8.926179 7.808722 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611132 5.560062 6.390658 7.185693 7.225722 33 H 3.025413 3.438845 3.827284 3.878893 3.505785 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038059 4.081648 36 H 7.280632 8.309339 9.596966 10.010463 9.180824 37 H 8.314877 9.137444 10.505974 11.136344 10.479761 38 H 10.029697 10.623267 12.008902 12.824304 12.346030 39 H 8.121728 8.175761 9.467953 10.592358 10.558370 40 H 5.868485 6.119200 7.467307 8.466243 8.293112 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715347 3.948759 4.877121 4.928629 4.004484 45 H 3.453038 4.474034 5.692959 6.109529 5.407959 46 H 3.322214 3.670072 4.771211 5.480184 5.254125 47 H 4.008768 4.737811 5.665794 5.992552 5.434387 48 H 2.662396 3.192082 3.949811 4.272455 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490662 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430692 4.822250 4.808082 0.000000 35 H 2.807473 7.106733 4.793394 3.518989 0.000000 36 H 7.816807 8.631831 8.543841 5.258361 5.204848 37 H 9.100157 8.215318 9.227667 5.649240 6.812168 38 H 10.996788 8.904205 10.812672 7.019748 8.936632 39 H 9.407925 7.081310 9.301233 4.984557 8.066293 40 H 7.091812 6.215367 7.405779 2.731361 5.606519 41 H 3.368342 5.172681 3.973081 3.164631 4.516602 42 H 3.389504 7.965408 4.643320 6.927122 6.047156 43 H 2.133472 8.032113 4.069584 6.551269 4.550152 44 H 2.775170 5.156290 2.734505 3.611919 2.594808 45 H 4.087956 4.572748 3.812813 2.518247 3.038815 46 H 4.258874 7.272837 6.122220 2.676363 3.059560 47 H 4.440082 8.507068 6.783145 3.933826 2.523646 48 H 3.086976 7.800568 5.645002 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313651 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299323 4.955672 4.297980 0.000000 40 H 4.754563 4.294940 4.956054 2.478380 0.000000 41 H 8.218188 8.812477 10.093431 7.335980 5.439514 42 H 11.075723 12.220286 13.896813 11.572415 9.489757 43 H 9.680611 11.114247 13.085583 11.515875 9.207530 44 H 6.009806 7.058612 8.999914 8.226010 6.039504 45 H 4.786939 5.462684 7.270634 6.585742 4.512115 46 H 5.816209 6.879741 8.452532 6.364827 4.026428 47 H 5.399159 6.987048 8.883131 7.543809 5.152018 48 H 6.713369 8.115240 9.923421 8.071539 5.684154 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433281 5.925583 4.483954 0.000000 45 H 4.548284 7.165860 6.054866 1.776249 0.000000 46 H 3.505816 6.443053 6.090448 4.754887 4.373842 47 H 4.904116 6.914503 6.016788 4.936834 4.823157 48 H 3.546369 5.176252 4.590451 4.427821 4.729064 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084355120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710201366 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000018 0.000010 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000104 0.000015 -0.000027 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000841 -0.000000450 2 9 -0.000000180 -0.000000445 -0.000000224 3 9 0.000000672 0.000000824 0.000000466 4 8 0.000000334 0.000000305 0.000000134 5 7 -0.000000310 0.000000400 0.000000486 6 7 -0.000000625 0.000000549 0.000000178 7 7 -0.000000757 0.000000520 0.000000848 8 7 0.000000314 -0.000000335 -0.000000231 9 7 -0.000000380 0.000000467 0.000000220 10 6 -0.000000538 0.000000375 0.000001046 11 6 -0.000000829 0.000000226 0.000000119 12 6 -0.000000176 0.000000155 -0.000000021 13 6 -0.000000056 -0.000000638 0.000000122 14 6 0.000000340 -0.000000363 -0.000000476 15 6 0.000000727 -0.000000056 -0.000000316 16 6 0.000000002 -0.000000283 -0.000000364 17 6 -0.000000406 -0.000000726 -0.000000369 18 6 -0.000000226 -0.000000322 -0.000000639 19 6 -0.000000102 0.000000014 0.000000110 20 6 -0.000000114 -0.000000215 0.000000060 21 6 -0.000000458 -0.000000519 -0.000000172 22 6 -0.000000298 -0.000000289 -0.000000109 23 6 -0.000000221 0.000000058 0.000000321 24 6 0.000000263 0.000000079 0.000000248 25 6 0.000000178 0.000000160 -0.000000202 26 6 0.000000024 0.000000118 0.000000144 27 6 0.000000603 0.000000369 0.000000177 28 6 0.000000733 0.000000579 0.000000158 29 6 0.000000390 0.000000339 0.000000094 30 6 0.000000272 0.000000182 -0.000000087 31 6 0.000000269 0.000000221 -0.000000114 32 1 -0.000000838 0.000000811 0.000000873 33 1 -0.000000569 0.000000311 0.000000423 34 1 -0.000000006 0.000000273 0.000000038 35 1 0.000000181 -0.000000530 -0.000000391 36 1 -0.000000235 -0.000000946 -0.000000834 37 1 -0.000000482 -0.000000724 -0.000000393 38 1 -0.000000525 -0.000000401 -0.000000204 39 1 0.000000224 0.000000414 0.000000243 40 1 0.000000275 0.000000089 -0.000000002 41 1 0.000000450 0.000000597 0.000000312 42 1 0.000000593 0.000000459 0.000000213 43 1 0.000000231 -0.000000128 -0.000000076 44 1 -0.000000565 -0.000000184 -0.000000009 45 1 -0.000000491 -0.000000262 -0.000000059 46 1 0.000000828 -0.000000068 -0.000000296 47 1 0.000000729 -0.000000483 -0.000000616 48 1 0.000000821 -0.000000135 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001046 RMS 0.000000427 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 0.000000080 Search for a local minimum. Step number 136 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= -4.19D-10 DEPred=-4.79D-10 R= 8.74D-01 Trust test= 8.74D-01 RLast= 2.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00091 0.00169 0.00277 0.00374 0.00527 Eigenvalues --- 0.00709 0.00903 0.00974 0.01387 0.01529 Eigenvalues --- 0.01632 0.01796 0.01875 0.01937 0.01971 Eigenvalues --- 0.02044 0.02064 0.02108 0.02138 0.02165 Eigenvalues --- 0.02172 0.02205 0.02220 0.02232 0.02242 Eigenvalues --- 0.02275 0.02312 0.02356 0.02382 0.02526 Eigenvalues --- 0.02611 0.03219 0.03531 0.04485 0.04603 Eigenvalues --- 0.04799 0.04951 0.05171 0.05220 0.05551 Eigenvalues --- 0.05610 0.05656 0.05967 0.06752 0.07057 Eigenvalues --- 0.07782 0.07947 0.08678 0.09251 0.11260 Eigenvalues --- 0.12179 0.13625 0.13827 0.14083 0.14911 Eigenvalues --- 0.15013 0.15330 0.15456 0.15554 0.15818 Eigenvalues --- 0.15849 0.15880 0.15989 0.17155 0.17332 Eigenvalues --- 0.18420 0.18860 0.19054 0.19534 0.20189 Eigenvalues --- 0.21488 0.21790 0.21920 0.22197 0.22412 Eigenvalues --- 0.22514 0.22784 0.22988 0.23766 0.23875 Eigenvalues --- 0.24642 0.24962 0.25345 0.25837 0.27009 Eigenvalues --- 0.27764 0.28585 0.29620 0.30478 0.30603 Eigenvalues --- 0.31584 0.32238 0.33666 0.34107 0.34133 Eigenvalues --- 0.34173 0.34457 0.34753 0.34882 0.35162 Eigenvalues --- 0.35319 0.35344 0.35531 0.35690 0.35938 Eigenvalues --- 0.36023 0.36233 0.36390 0.36766 0.37318 Eigenvalues --- 0.38023 0.38586 0.39336 0.41054 0.42157 Eigenvalues --- 0.42880 0.43013 0.43940 0.44784 0.45461 Eigenvalues --- 0.46071 0.46572 0.46913 0.47654 0.47769 Eigenvalues --- 0.48228 0.49020 0.49760 0.50297 0.51240 Eigenvalues --- 0.52540 0.53176 0.54260 0.55713 0.58080 Eigenvalues --- 0.59602 0.64686 1.24192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.50075427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.11502996D-04 Quartic linear search produced a step of -0.07858. 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 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 -0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 -0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 -0.00000 0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 -0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20883 -0.00000 0.00000 -0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 0.00000 -0.00000 -0.00000 -0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 -0.00000 0.00000 -0.00000 2.08876 A62 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 -0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 -0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 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0.00000 0.00000 0.00000 3.14121 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00001 0.00001 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.429207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932651 6.655185 2 9 0 -2.048455 10.786330 2.831786 3 9 0 2.369574 9.510056 -0.033313 4 8 0 1.063262 8.401869 4.432468 5 7 0 1.116157 11.122833 5.115057 6 7 0 2.082054 10.826793 6.007296 7 7 0 2.796602 12.409252 4.554814 8 7 0 -0.504007 7.371628 6.474170 9 7 0 3.790337 4.335413 11.992567 10 6 0 3.063907 11.625417 5.630502 11 6 0 1.562603 12.059141 4.254265 12 6 0 -0.124547 10.393505 5.118205 13 6 0 -0.076255 9.167880 4.167951 14 6 0 -1.366543 8.305735 4.350763 15 6 0 -1.345541 7.084252 3.427062 16 6 0 -1.491306 7.859255 5.778576 17 6 0 -2.204454 7.262018 8.025254 18 6 0 -0.879869 7.033825 7.754587 19 6 0 3.001857 4.798003 11.275760 20 6 0 0.115778 6.469314 8.673837 21 6 0 -0.119560 6.404976 10.053563 22 6 0 0.820886 5.856436 10.908802 23 6 0 2.028330 5.364751 10.395355 24 6 0 2.278103 5.434428 9.019402 25 6 0 1.328990 5.981817 8.171417 26 6 0 0.036603 9.654010 2.730892 27 6 0 1.163756 9.344265 1.971463 28 6 0 1.277949 9.821954 0.674974 29 6 0 0.301306 10.612549 0.089006 30 6 0 -0.827808 10.929830 0.836439 31 6 0 -0.939405 10.449653 2.130139 32 1 0 4.007937 11.647168 6.157383 33 1 0 0.960242 12.445476 3.443395 34 1 0 0.944310 8.018633 5.319619 35 1 0 -2.230676 8.930536 4.106707 36 1 0 -2.751815 7.052551 8.932888 37 1 0 -1.038873 6.806166 10.468496 38 1 0 0.634321 5.812773 11.976574 39 1 0 3.215024 5.056854 8.623784 40 1 0 1.516966 6.032209 7.104689 41 1 0 1.949464 8.739792 2.406805 42 1 0 0.429789 10.968734 -0.926755 43 1 0 -1.624431 11.544384 0.431904 44 1 0 -0.941873 11.060915 4.837147 45 1 0 -0.279916 10.058412 6.145528 46 1 0 -0.449782 6.490515 3.621300 47 1 0 -2.227577 6.459932 3.592028 48 1 0 -1.333189 7.398120 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714633 5.418178 0.000000 4 O 4.646098 4.234457 4.783068 0.000000 5 N 5.422766 3.916802 5.538756 2.805774 0.000000 6 N 5.875147 5.210240 6.189137 3.065660 1.347844 7 N 7.611275 5.392335 5.444135 4.367900 2.189210 8 N 2.554530 5.226134 7.428168 2.772413 4.306235 9 N 9.348537 12.634308 13.168800 9.007113 10.025988 10 C 7.164585 5.888389 6.085693 3.978583 2.076536 11 C 6.596573 4.084512 5.052956 3.695502 1.347943 12 C 4.077568 3.013876 5.791310 2.418210 1.439193 13 C 4.024876 2.879981 4.873376 1.398299 2.478043 14 C 2.843207 2.987583 5.884648 2.433078 3.831969 15 C 3.720679 3.814948 5.626793 2.923916 5.021894 16 C 1.737434 4.190675 7.170049 2.938070 4.229665 17 C 1.715596 6.278313 9.534983 4.988520 5.865287 18 C 2.543125 6.299274 8.794429 4.084577 5.260344 19 C 8.189819 11.518091 12.267778 7.973496 9.028488 20 C 3.982412 7.579584 9.494218 4.756228 5.943139 21 C 4.703172 8.664350 10.843541 6.081394 6.940750 22 C 6.076482 9.888133 11.639470 6.962821 7.835152 23 C 6.764797 10.159787 11.227517 6.761025 7.865692 24 C 6.291200 9.254651 9.928281 5.596562 6.996569 25 C 4.975422 7.937389 8.991601 4.461727 5.984704 26 C 5.246044 2.374825 3.619988 2.348883 3.001187 27 C 6.417178 3.624639 2.345338 2.637188 3.612167 28 C 7.585793 4.080052 1.338132 4.022623 4.629558 29 C 7.818346 3.615856 2.346953 4.932884 5.117183 30 C 6.893052 2.343497 3.604925 4.785202 4.703490 31 C 5.569074 1.354863 4.063583 3.674890 3.686224 32 H 7.937933 6.962795 6.751015 4.709395 3.118294 33 H 6.803112 3.489856 4.763445 4.164089 2.137323 34 H 4.155319 4.775574 5.736689 0.973682 3.115676 35 H 2.840151 2.258894 6.215941 3.351961 4.126043 36 H 2.453374 7.187439 10.614176 6.052211 6.790010 37 H 4.428950 8.670658 11.367345 6.587782 7.206739 38 H 6.778184 10.749917 12.685361 7.987549 8.689609 39 H 7.116375 9.699399 9.771956 5.778090 7.315223 40 H 4.911492 7.319262 7.985827 3.600264 5.480304 41 H 6.564635 4.511351 2.593063 2.236707 3.702420 42 H 8.854137 4.505729 2.586262 5.975898 6.082626 43 H 7.323762 2.552229 4.506329 5.753574 5.442468 44 H 4.157455 2.306815 6.090339 3.354826 2.077633 45 H 3.481512 3.826027 6.745264 2.735478 2.035653 46 H 4.211274 4.651141 5.515668 2.569157 5.112909 47 H 3.483173 4.396336 6.601527 3.912427 5.936566 48 H 4.615692 3.492202 4.898563 3.310916 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321045 0.000000 9 N 8.993315 11.022457 7.623168 0.000000 10 C 1.320533 1.357555 5.615737 9.702975 0.000000 11 C 2.204910 1.317445 5.583157 11.157961 2.082321 12 C 2.418121 3.593572 3.333822 9.964118 3.456341 13 C 3.285343 4.348501 2.954342 9.976366 4.247253 14 C 4.581774 5.849125 2.474951 10.037630 5.682156 15 C 5.693208 6.839941 3.174214 10.358631 6.702279 16 C 4.650537 6.370732 1.302456 8.884081 5.912349 17 C 5.929074 7.971733 2.304212 7.761579 7.247737 18 C 5.119826 7.256046 1.376535 6.859499 6.414656 19 C 8.059098 10.156001 6.478417 1.161681 8.859253 20 C 5.473966 7.709477 2.456998 5.391650 6.673735 21 C 6.385283 8.648212 3.727502 4.830126 7.546583 22 C 7.093642 9.338952 4.870021 3.507948 8.134662 23 C 7.006558 9.182982 5.080943 2.591388 7.935501 24 C 6.179710 8.297563 4.239231 3.512036 7.101441 25 C 5.359507 7.519683 2.858688 4.834259 6.427784 26 C 4.036596 4.305304 4.417427 11.320628 4.632359 27 C 4.396488 4.328283 5.191060 11.506957 4.711984 28 C 5.485430 4.904445 6.542946 12.825839 5.567709 29 C 6.184102 5.422000 7.205721 13.902177 6.274236 30 C 5.934279 5.399199 6.674553 13.757645 6.213882 31 C 4.929888 4.865884 5.341762 12.530837 5.446234 32 H 2.098706 2.148565 6.224004 9.357268 1.081327 33 H 3.232983 2.146807 6.088806 12.119030 3.143460 34 H 3.106948 4.826329 1.961944 8.135982 4.195024 35 H 5.080125 6.129910 3.319106 10.934100 6.133265 36 H 6.794872 8.868299 3.346603 7.716491 8.101819 37 H 6.768156 9.004282 4.069456 5.634597 7.966440 38 H 7.928972 10.162259 5.831146 3.484722 8.942166 39 H 6.435979 8.413640 4.879570 3.492873 7.220012 40 H 4.950922 6.986130 2.505180 5.651432 5.987506 41 H 4.163735 4.335496 4.943162 10.708604 4.467778 42 H 7.129599 6.142027 8.281596 14.906479 7.097001 43 H 6.733347 6.106711 7.428070 14.660761 7.000893 44 H 3.250876 3.984209 4.059854 10.900744 4.122420 45 H 2.487653 4.185903 2.716070 9.138246 3.728526 46 H 5.559359 6.814830 2.986330 9.628145 6.538357 47 H 6.593626 7.846257 3.479745 10.549783 7.670555 48 H 6.047750 6.848024 4.177150 11.314932 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551603 0.000000 14 C 4.762065 2.547607 1.562548 0.000000 15 C 5.821605 3.911770 2.549805 1.531563 0.000000 16 C 5.411925 2.954072 2.511769 1.501186 2.480220 17 C 7.171015 4.752173 4.800033 3.910667 4.681100 18 C 6.593309 4.336872 4.250169 3.666145 4.352799 19 C 10.202793 8.888168 8.893343 8.907451 9.258988 20 C 7.271319 5.300900 5.255677 4.925310 5.481081 21 C 8.272310 6.345561 6.501995 6.139200 6.773106 22 C 9.127243 7.416863 7.563703 7.334288 7.885263 23 C 9.096414 7.600760 7.594316 7.530713 7.930750 24 C 8.191782 6.751630 6.558829 6.582099 6.864909 25 C 7.234123 5.558585 5.305983 5.221483 5.556742 26 C 3.230170 2.504413 1.521249 2.531926 2.999772 27 C 3.569428 3.558457 2.528498 3.625194 3.677363 28 C 4.230527 4.694249 3.802969 4.775321 4.685264 29 C 4.586162 5.051947 4.343663 5.125006 5.128703 30 C 4.320988 4.372155 3.842951 4.418890 4.665602 31 C 3.655463 3.097690 2.557469 3.116088 3.629446 32 H 3.125898 4.441732 5.175454 6.581343 7.545500 33 H 1.081481 2.862227 3.513110 4.834739 5.836063 34 H 4.224095 2.612095 1.920589 2.522132 3.114202 35 H 4.919239 2.756662 2.168321 1.093923 2.157348 36 H 8.097510 5.711069 5.859852 4.948264 5.682670 37 H 8.542722 6.506197 6.797146 6.307355 7.053593 38 H 9.975614 8.282282 8.528555 8.268694 8.867393 39 H 8.417554 7.205668 6.898369 7.057243 7.205207 40 H 6.667152 5.065726 4.582053 4.589950 4.777622 41 H 3.818488 3.793149 2.718167 3.868240 3.826067 42 H 5.414353 6.097517 5.427263 6.178234 6.098911 43 H 5.003259 5.053276 4.690700 5.090463 5.379733 44 H 2.758370 1.091995 2.186482 2.829830 4.238530 45 H 3.312804 1.091705 2.178380 2.733828 4.167883 46 H 5.954824 4.192831 2.758012 2.160460 1.092079 47 H 6.793759 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234341 2.812094 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719336 3.032383 2.501762 3.717441 1.401131 22 C 5.973001 4.409444 3.771987 2.451851 2.422368 23 C 6.318627 5.208979 4.268148 1.429710 2.800275 24 C 5.530930 4.941835 3.759071 2.453571 2.421994 25 C 4.147835 3.761051 2.481840 3.719791 1.400701 26 C 3.852795 6.226895 5.739582 10.265881 6.742934 27 C 4.873266 7.233877 6.554316 10.517465 7.367864 28 C 6.129251 8.526841 7.908904 11.857007 8.750580 29 C 6.570029 8.971561 8.541871 12.893618 9.534156 30 C 5.856055 8.187005 7.939920 12.698231 9.067048 31 C 4.508420 6.820098 6.580717 11.450637 7.731526 32 H 6.688307 7.830215 6.908301 8.609357 6.949216 33 H 5.700578 7.607691 7.159493 11.135438 7.986561 34 H 2.483600 4.219910 3.197897 7.076833 3.786507 35 H 2.118834 4.259066 4.327726 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827944 2.745144 2.728079 4.583873 2.160437 38 H 6.864514 5.076602 4.648539 2.669479 3.407052 39 H 6.172374 5.881473 4.629478 2.673093 3.406299 40 H 3.761166 4.026019 2.677763 4.596303 2.148631 41 H 4.897253 7.141835 6.286033 9.762356 6.913260 42 H 7.636814 10.040788 9.621039 13.913836 10.607297 43 H 6.494983 8.736936 8.632566 13.583277 9.834334 44 H 3.382129 5.117593 4.973204 9.809833 6.076316 45 H 2.537403 3.880339 3.478094 8.047436 4.408009 46 H 2.758996 4.803009 4.190969 8.565581 5.084136 47 H 2.698368 4.505260 4.412773 9.441861 5.596087 48 H 3.433132 5.713485 5.405729 10.231504 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012623 9.050685 9.006038 7.897757 6.689887 27 C 8.695209 9.599925 9.356601 8.136464 7.054984 28 C 10.079023 10.984784 10.719867 9.480516 8.422940 29 C 10.824657 11.830408 11.693709 10.510596 9.371509 30 C 10.292293 11.397808 11.423682 10.334748 9.106949 31 C 8.933768 10.062862 10.147782 9.108610 7.848835 32 H 7.726384 8.140384 7.832497 7.055608 6.582499 33 H 9.019309 9.958272 9.980342 9.054469 8.016798 34 H 5.113310 5.994105 5.829347 4.705902 3.525528 35 H 6.797085 8.064156 8.390533 7.529039 6.155326 36 H 2.933264 4.254306 5.276104 5.284495 4.287107 37 H 1.085477 2.134141 3.389803 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404782 2.154416 1.084848 2.148794 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258640 9.048281 8.672604 7.399991 6.420449 42 H 11.903657 12.898409 12.733819 11.531298 10.414156 43 H 11.011561 12.169541 12.280101 11.238615 9.978222 44 H 7.040239 8.188951 8.494826 7.714717 6.486249 45 H 5.352200 6.446484 6.739398 6.015301 4.828192 46 H 6.441302 7.424577 7.300425 6.139721 4.911860 47 H 6.796926 7.949372 8.099224 7.128057 5.817952 48 H 7.831938 8.930473 8.926176 7.808720 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381249 2.725467 2.394185 1.384443 32 H 5.611151 5.560095 6.390700 7.185732 7.225749 33 H 3.025401 3.438824 3.827266 3.878885 3.505785 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748970 4.031453 4.988174 5.038058 4.081650 36 H 7.280634 8.309338 9.596966 10.010464 9.180827 37 H 8.314890 9.137456 10.505985 11.136357 10.479775 38 H 10.029706 10.623276 12.008911 12.824313 12.346040 39 H 8.121723 8.175755 9.467947 10.592352 10.558365 40 H 5.868477 6.119190 7.467298 8.466236 8.293106 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084404 44 H 2.715347 3.948760 4.877122 4.928627 4.004479 45 H 3.453038 4.474038 5.692963 6.109529 5.407955 46 H 3.322213 3.670062 4.771203 5.480182 5.254129 47 H 4.008766 4.737800 5.665784 5.992548 5.434392 48 H 2.662392 3.192069 3.949799 4.272451 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490680 0.000000 33 H 3.052313 4.158301 0.000000 34 H 4.430691 4.822232 4.808057 0.000000 35 H 2.807476 7.106733 4.793407 3.518986 0.000000 36 H 7.816811 8.631812 8.543860 5.258362 5.204847 37 H 9.100170 8.215308 9.227694 5.649250 6.812173 38 H 10.996797 8.904180 10.812683 7.019755 8.936635 39 H 9.407921 7.081248 9.301193 4.984553 8.066290 40 H 7.091806 6.215311 7.405741 2.731353 5.606515 41 H 3.368342 5.172715 3.973056 3.164631 4.516594 42 H 3.389504 7.965452 4.643313 6.927122 6.047154 43 H 2.133471 8.032138 4.069592 6.551268 4.550156 44 H 2.775165 5.156290 2.734519 3.611918 2.594816 45 H 4.087951 4.572742 3.812819 2.518245 3.038809 46 H 4.258880 7.272829 6.122204 2.676364 3.059560 47 H 4.440088 8.507061 6.783142 3.933826 2.523646 48 H 3.086983 7.800571 5.644993 3.769886 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313648 0.000000 38 H 4.718791 2.461850 0.000000 39 H 6.299327 4.955673 4.297981 0.000000 40 H 4.754566 4.294941 4.956054 2.478380 0.000000 41 H 8.218185 8.812487 10.093439 7.335973 5.439501 42 H 11.075724 12.220298 13.896822 11.572409 9.489748 43 H 9.680614 11.114260 13.085592 11.515870 9.207525 44 H 6.009823 7.058640 8.999934 8.226005 6.039497 45 H 4.786947 5.462708 7.270652 6.585738 4.512105 46 H 5.816203 6.879735 8.452527 6.364827 4.026430 47 H 5.399149 6.987039 8.883124 7.543812 5.152022 48 H 6.713362 8.115237 9.923417 8.071537 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433284 5.925581 4.483948 0.000000 45 H 4.548291 7.165860 6.054860 1.776249 0.000000 46 H 3.505799 6.443050 6.090455 4.754892 4.373840 47 H 4.904099 6.914498 6.016795 4.936842 4.823153 48 H 3.546350 5.176247 4.590458 4.427825 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083068371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708914667 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000017 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 -0.000000924 -0.000000806 2 9 0.000000054 -0.000000271 -0.000000184 3 9 0.000000808 0.000000888 0.000000419 4 8 0.000000099 0.000000218 0.000000331 5 7 -0.000000620 -0.000000197 0.000000068 6 7 -0.000000713 0.000000587 0.000000396 7 7 -0.000000550 0.000000912 0.000000536 8 7 -0.000000136 0.000000002 -0.000000446 9 7 0.000000006 -0.000000025 0.000000403 10 6 -0.000000905 0.000000486 0.000000594 11 6 -0.000000493 0.000000149 0.000001109 12 6 -0.000000539 -0.000000131 0.000000124 13 6 0.000000312 0.000000515 -0.000000072 14 6 -0.000000005 -0.000000374 -0.000000239 15 6 0.000000701 -0.000000387 -0.000000594 16 6 0.000000191 -0.000000470 -0.000000378 17 6 0.000000025 -0.000000657 -0.000000407 18 6 0.000000005 -0.000000672 -0.000000169 19 6 -0.000000773 0.000000872 -0.000000045 20 6 -0.000000158 -0.000000503 -0.000000095 21 6 0.000000015 -0.000000268 -0.000000255 22 6 -0.000000314 -0.000000434 -0.000000263 23 6 -0.000000021 -0.000000154 0.000000028 24 6 -0.000000092 0.000000256 0.000000284 25 6 0.000000043 -0.000000194 0.000000252 26 6 0.000000582 0.000000176 -0.000000191 27 6 0.000000201 0.000000562 0.000000258 28 6 0.000000389 0.000000463 0.000000473 29 6 0.000000620 0.000000413 0.000000146 30 6 0.000000266 -0.000000047 -0.000000017 31 6 0.000000185 -0.000000414 0.000000015 32 1 -0.000000767 0.000000776 0.000000817 33 1 -0.000000494 0.000000257 0.000000371 34 1 0.000000303 0.000000041 0.000000021 35 1 0.000000076 -0.000000395 -0.000000454 36 1 -0.000000285 -0.000000914 -0.000000518 37 1 -0.000000501 -0.000000667 -0.000000390 38 1 -0.000000570 -0.000000430 -0.000000238 39 1 0.000000142 0.000000490 0.000000264 40 1 0.000000304 0.000000260 -0.000000018 41 1 0.000000483 0.000000645 0.000000274 42 1 0.000000569 0.000000528 0.000000137 43 1 0.000000137 0.000000008 -0.000000204 44 1 -0.000000370 -0.000000352 -0.000000111 45 1 -0.000000436 -0.000000088 -0.000000050 46 1 0.000000708 0.000000008 -0.000000254 47 1 0.000000834 -0.000000378 -0.000000578 48 1 0.000000798 -0.000000165 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001109 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000107 Search for a local minimum. Step number 137 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= -1.82D-12 DEPred=-1.43D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00209 0.00273 0.00317 0.00390 0.00538 Eigenvalues --- 0.00727 0.00872 0.01091 0.01437 0.01489 Eigenvalues --- 0.01679 0.01824 0.01871 0.01957 0.02052 Eigenvalues --- 0.02074 0.02098 0.02137 0.02148 0.02165 Eigenvalues --- 0.02180 0.02207 0.02227 0.02231 0.02244 Eigenvalues --- 0.02275 0.02328 0.02412 0.02471 0.02536 Eigenvalues --- 0.02656 0.03309 0.03519 0.04496 0.04735 Eigenvalues --- 0.04861 0.05023 0.05170 0.05280 0.05552 Eigenvalues --- 0.05630 0.05924 0.06278 0.06835 0.06996 Eigenvalues --- 0.07846 0.07956 0.08489 0.09330 0.11483 Eigenvalues --- 0.12246 0.13777 0.13854 0.14042 0.14831 Eigenvalues --- 0.15047 0.15332 0.15425 0.15599 0.15800 Eigenvalues --- 0.15848 0.15903 0.15995 0.17081 0.17572 Eigenvalues --- 0.18041 0.18827 0.19404 0.19864 0.20409 Eigenvalues --- 0.21382 0.21857 0.21940 0.22208 0.22492 Eigenvalues --- 0.22574 0.22865 0.23189 0.23770 0.23801 Eigenvalues --- 0.24528 0.24955 0.25433 0.25834 0.27495 Eigenvalues --- 0.27834 0.28611 0.29740 0.30416 0.30465 Eigenvalues --- 0.31862 0.32767 0.33838 0.34042 0.34247 Eigenvalues --- 0.34283 0.34483 0.34772 0.34944 0.35207 Eigenvalues --- 0.35334 0.35407 0.35626 0.35760 0.35957 Eigenvalues --- 0.36036 0.36215 0.36646 0.36794 0.37431 Eigenvalues --- 0.38523 0.38844 0.39410 0.41215 0.41593 Eigenvalues --- 0.42362 0.43202 0.43999 0.44607 0.45309 Eigenvalues --- 0.46003 0.46727 0.46843 0.46974 0.47898 Eigenvalues --- 0.48184 0.48406 0.49514 0.50650 0.50890 Eigenvalues --- 0.52542 0.53393 0.53924 0.55693 0.57775 Eigenvalues --- 0.59492 0.64801 1.25391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.09680484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09330361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 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 0.000010 0.000004 NO Predicted change in Energy=-1.201787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932656 6.655189 2 9 0 -2.048454 10.786324 2.831784 3 9 0 2.369588 9.510064 -0.033303 4 8 0 1.063261 8.401864 4.432471 5 7 0 1.116158 11.122833 5.115051 6 7 0 2.082065 10.826792 6.007277 7 7 0 2.796590 12.409267 4.554801 8 7 0 -0.504009 7.371627 6.474172 9 7 0 3.790335 4.335401 11.992561 10 6 0 3.063910 11.625423 5.630480 11 6 0 1.562590 12.059151 4.254262 12 6 0 -0.124545 10.393502 5.118206 13 6 0 -0.076254 9.167877 4.167954 14 6 0 -1.366545 8.305735 4.350765 15 6 0 -1.345546 7.084252 3.427064 16 6 0 -1.491308 7.859255 5.778578 17 6 0 -2.204453 7.262025 8.025259 18 6 0 -0.879870 7.033826 7.754589 19 6 0 3.001854 4.797998 11.275759 20 6 0 0.115776 6.469313 8.673839 21 6 0 -0.119562 6.404969 10.053564 22 6 0 0.820882 5.856425 10.908802 23 6 0 2.028329 5.364747 10.395355 24 6 0 2.278104 5.434432 9.019403 25 6 0 1.328991 5.981821 8.171419 26 6 0 0.036606 9.654007 2.730894 27 6 0 1.163763 9.344267 1.971469 28 6 0 1.277958 9.821956 0.674980 29 6 0 0.301314 10.612547 0.089010 30 6 0 -0.827804 10.929824 0.836439 31 6 0 -0.939402 10.449646 2.130139 32 1 0 4.007945 11.647175 6.157351 33 1 0 0.960219 12.445489 3.443401 34 1 0 0.944309 8.018626 5.319622 35 1 0 -2.230677 8.930539 4.106710 36 1 0 -2.751814 7.052562 8.932895 37 1 0 -1.038878 6.806154 10.468498 38 1 0 0.634315 5.812755 11.976572 39 1 0 3.215027 5.056864 8.623784 40 1 0 1.516969 6.032220 7.104691 41 1 0 1.949472 8.739797 2.406813 42 1 0 0.429798 10.968734 -0.926751 43 1 0 -1.624428 11.544376 0.431902 44 1 0 -0.941872 11.060911 4.837148 45 1 0 -0.279910 10.058413 6.145530 46 1 0 -0.449789 6.490513 3.621302 47 1 0 -2.227584 6.459935 3.592030 48 1 0 -1.333193 7.398121 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422767 3.916798 5.538741 2.805777 0.000000 6 N 5.875157 5.210237 6.189107 3.065657 1.347844 7 N 7.611277 5.392326 5.444116 4.367915 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306239 9 N 9.348537 12.634306 13.168791 9.007109 10.025997 10 C 7.164593 5.888382 6.085660 3.978588 2.076536 11 C 6.596570 4.084503 5.052950 3.695517 1.347943 12 C 4.077567 3.013877 5.791304 2.418210 1.439193 13 C 4.024876 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720680 3.814940 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938069 4.229667 17 C 1.715597 6.278311 9.534985 4.988517 5.865288 18 C 2.543125 6.299272 8.794429 4.084575 5.260349 19 C 8.189819 11.518089 12.267771 7.973493 9.028495 20 C 3.982412 7.579582 9.494216 4.756225 5.943146 21 C 4.703172 8.664352 10.843540 6.081393 6.940761 22 C 6.076482 9.888134 11.639468 6.962820 7.835164 23 C 6.764797 10.159786 11.227511 6.761022 7.865699 24 C 6.291201 9.254646 9.928274 5.596556 6.996570 25 C 4.975423 7.937385 8.991596 4.461720 5.984705 26 C 5.246046 2.374825 3.619987 2.348882 3.001180 27 C 6.417181 3.624639 2.345338 2.637188 3.612156 28 C 7.585796 4.080052 1.338132 4.022623 4.629544 29 C 7.818348 3.615856 2.346953 4.932884 5.117172 30 C 6.893053 2.343497 3.604925 4.785202 4.703483 31 C 5.569074 1.354863 4.063583 3.674889 3.686219 32 H 7.937945 6.962788 6.750974 4.709397 3.118294 33 H 6.803104 3.489845 4.763456 4.164107 2.137322 34 H 4.155319 4.775574 5.736689 0.973682 3.115683 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187437 10.614178 6.052208 6.790011 37 H 4.428950 8.670662 11.367347 6.587783 7.206753 38 H 6.778183 10.749920 12.685360 7.987549 8.689625 39 H 7.116375 9.699391 9.771945 5.778081 7.315220 40 H 4.911493 7.319253 7.985819 3.600253 5.480297 41 H 6.564639 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082614 43 H 7.323762 2.552230 4.506329 5.753573 5.442462 44 H 4.157450 2.306817 6.090336 3.354826 2.077632 45 H 3.481515 3.826031 6.745258 2.735477 2.035653 46 H 4.211273 4.651135 5.515679 2.569158 5.112911 47 H 3.483174 4.396328 6.601539 3.912428 5.936566 48 H 4.615693 3.492193 4.898576 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340960 6.321056 0.000000 9 N 8.993329 11.022483 7.623168 0.000000 10 C 1.320533 1.357555 5.615749 9.703000 0.000000 11 C 2.204910 1.317445 5.583163 11.157977 2.082320 12 C 2.418122 3.593573 3.333821 9.964118 3.456342 13 C 3.285339 4.348505 2.954341 9.976363 4.247252 14 C 4.581775 5.849128 2.474950 10.037630 5.682159 15 C 5.693208 6.839946 3.174214 10.358630 6.702282 16 C 4.650545 6.370739 1.302456 8.884081 5.912357 17 C 5.929085 7.971739 2.304212 7.761579 7.247749 18 C 5.119838 7.256057 1.376536 6.859499 6.414671 19 C 8.059111 10.156025 6.478417 1.161681 8.859276 20 C 5.473980 7.709493 2.456998 5.391649 6.673754 21 C 6.385305 8.648233 3.727503 4.830126 7.546609 22 C 7.093664 9.338977 4.870022 3.507949 8.134691 23 C 7.006572 9.183004 5.080943 2.591387 7.935523 24 C 6.179715 8.297579 4.239231 3.512034 7.101455 25 C 5.359513 7.519697 2.858688 4.834257 6.427796 26 C 4.036584 4.305299 4.417426 11.320624 4.632348 27 C 4.396466 4.328274 5.191060 11.506951 4.711963 28 C 5.485405 4.904429 6.542946 12.825832 5.567683 29 C 6.184081 5.421983 7.205720 13.902171 6.274213 30 C 5.934266 5.399185 6.674551 13.757641 6.213865 31 C 4.929879 4.865875 5.341759 12.530833 5.446223 32 H 2.098706 2.148565 6.224019 9.357301 1.081327 33 H 3.232983 2.146807 6.088810 12.119044 3.143459 34 H 3.106952 4.826347 1.961942 8.135978 4.195036 35 H 5.080125 6.129906 3.319106 10.934099 6.133264 36 H 6.794883 8.868302 3.346603 7.716491 8.101830 37 H 6.768183 9.004304 4.069457 5.634597 7.966469 38 H 7.928999 10.162288 5.831147 3.484723 8.942199 39 H 6.435975 8.413652 4.879569 3.492871 7.220019 40 H 4.950916 6.986136 2.505178 5.651430 5.987508 41 H 4.163709 4.335490 4.943163 10.708597 4.467756 42 H 7.129577 6.142007 8.281595 14.906473 7.096975 43 H 6.733337 6.106696 7.428068 14.660758 7.000878 44 H 3.250878 3.984205 4.059851 10.900744 4.122419 45 H 2.487659 4.185904 2.716071 9.138246 3.728529 46 H 5.559359 6.814840 2.986330 9.628143 6.538362 47 H 6.593628 7.846261 3.479747 10.549784 7.670558 48 H 6.047745 6.848025 4.177150 11.314930 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171015 4.752170 4.800032 3.910668 4.681102 18 C 6.593314 4.336872 4.250168 3.666145 4.352801 19 C 10.202806 8.888167 8.893340 8.907450 9.258989 20 C 7.271329 5.300900 5.255676 4.925310 5.481082 21 C 8.272322 6.345564 6.501996 6.139201 6.773106 22 C 9.127258 7.416866 7.563703 7.334289 7.885263 23 C 9.096427 7.600760 7.594314 7.530713 7.930751 24 C 8.191791 6.751625 6.558824 6.582099 6.864911 25 C 7.234130 5.558580 5.305978 5.221483 5.556744 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569427 3.558453 2.528498 3.625198 3.677370 28 C 4.230522 4.694245 3.802969 4.775324 4.685271 29 C 4.586154 5.051945 4.343663 5.125007 5.128705 30 C 4.320981 4.372155 3.842951 4.418888 4.665599 31 C 3.655458 3.097691 2.557468 3.116086 3.629441 32 H 3.125897 4.441733 5.175452 6.581346 7.545502 33 H 1.081481 2.862225 3.513117 4.834739 5.836067 34 H 4.224110 2.612098 1.920590 2.522133 3.114204 35 H 4.919234 2.756661 2.168322 1.093923 2.157348 36 H 8.097507 5.711066 5.859850 4.948265 5.682673 37 H 8.542736 6.506204 6.797149 6.307357 7.053593 38 H 9.975632 8.282288 8.528557 8.268695 8.867393 39 H 8.417559 7.205659 6.898361 7.057241 7.205209 40 H 6.667153 5.065716 4.582045 4.589949 4.777626 41 H 3.818489 3.793144 2.718168 3.868246 3.826079 42 H 5.414344 6.097515 5.427263 6.178235 6.098913 43 H 5.003250 5.053277 4.690700 5.090461 5.379728 44 H 2.758364 1.091994 2.186480 2.829825 4.238527 45 H 3.312802 1.091704 2.178380 2.733832 4.167886 46 H 5.954833 4.192831 2.758013 2.160460 1.092078 47 H 6.793762 4.714334 3.506118 2.173487 1.093150 48 H 5.798513 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032382 2.501762 3.717440 1.401131 22 C 5.973002 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265878 6.742932 27 C 4.873268 7.233877 6.554316 10.517460 7.367862 28 C 6.129253 8.526842 7.908903 11.857002 8.750578 29 C 6.570030 8.971561 8.541870 12.893613 9.534154 30 C 5.856053 8.187004 7.939919 12.698227 9.067046 31 C 4.508418 6.820097 6.580715 11.450633 7.731524 32 H 6.688317 7.830231 6.908321 8.609387 6.949240 33 H 5.700577 7.607685 7.159495 11.135449 7.986566 34 H 2.483600 4.219907 3.197894 7.076830 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407052 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596303 2.148630 41 H 4.897256 7.141837 6.286034 9.762351 6.913258 42 H 7.636815 10.040789 9.621039 13.913831 10.607295 43 H 6.494981 8.736935 8.632565 13.583274 9.834332 44 H 3.382125 5.117587 4.973200 9.809831 6.076314 45 H 2.537407 3.880339 3.478095 8.047434 4.408010 46 H 2.758995 4.803010 4.190969 8.565580 5.084136 47 H 2.698369 4.505264 4.412776 9.441862 5.596089 48 H 3.433132 5.713487 5.405730 10.231503 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012623 9.050685 9.006035 7.897751 6.689882 27 C 8.695209 9.599923 9.356597 8.136457 7.054979 28 C 10.079023 10.984783 10.719863 9.480509 8.422935 29 C 10.824657 11.830408 11.693705 10.510590 9.371504 30 C 10.292294 11.397808 11.423679 10.334742 9.106944 31 C 8.933769 10.062863 10.147779 9.108605 7.848830 32 H 7.726417 8.140420 7.832526 7.055627 6.582515 33 H 9.019316 9.958282 9.980352 9.054476 8.016804 34 H 5.113308 5.994104 5.829343 4.705895 3.525522 35 H 6.797086 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254304 5.276104 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258639 9.048279 8.672599 7.399985 6.420444 42 H 11.903657 12.898409 12.733815 11.531292 10.414151 43 H 11.011562 12.169542 12.280099 11.238609 9.978217 44 H 7.040241 8.188953 8.494825 7.714712 6.486243 45 H 5.352204 6.446487 6.739397 6.015296 4.828187 46 H 6.441301 7.424575 7.300425 6.139723 4.911862 47 H 6.796926 7.949373 8.099227 7.128062 5.817957 48 H 7.831939 8.930473 8.926176 7.808720 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611136 5.560069 6.390668 7.185703 7.225729 33 H 3.025408 3.438836 3.827275 3.878888 3.505784 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748973 4.031457 4.988178 5.038060 4.081650 36 H 7.280633 8.309339 9.596966 10.010464 9.180826 37 H 8.314893 9.137458 10.505987 11.136360 10.479778 38 H 10.029708 10.623276 12.008911 12.824314 12.346042 39 H 8.121714 8.175745 9.467936 10.592342 10.558356 40 H 5.868468 6.119181 7.467289 8.466227 8.293097 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692959 6.109528 5.407956 46 H 3.322214 3.670070 4.771209 5.480183 5.254126 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192078 3.949807 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490667 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822243 4.808073 0.000000 35 H 2.807474 7.106732 4.793399 3.518988 0.000000 36 H 7.816810 8.631828 8.543851 5.258360 5.204848 37 H 9.100174 8.215345 9.227701 5.649251 6.812176 38 H 10.996799 8.904222 10.812695 7.019755 8.936637 39 H 9.407912 7.081257 9.301199 4.984545 8.066288 40 H 7.091797 6.215314 7.405743 2.731341 5.606513 41 H 3.368342 5.172687 3.973071 3.164632 4.516601 42 H 3.389503 7.965419 4.643316 6.927122 6.047156 43 H 2.133472 8.032120 4.069586 6.551269 4.550154 44 H 2.775167 5.156291 2.734509 3.611919 2.594811 45 H 4.087954 4.572746 3.812814 2.518247 3.038812 46 H 4.258876 7.272833 6.122214 2.676364 3.059560 47 H 4.440082 8.507065 6.783144 3.933827 2.523646 48 H 3.086977 7.800566 5.644997 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956054 2.478379 0.000000 41 H 8.218187 8.812489 10.093438 7.335963 5.439493 42 H 11.075725 12.220301 13.896823 11.572399 9.489740 43 H 9.680614 11.114264 13.085595 11.515861 9.207516 44 H 6.009816 7.058645 8.999938 8.225996 6.039485 45 H 4.786946 5.462716 7.270658 6.585728 4.512094 46 H 5.816205 6.879734 8.452525 6.364829 4.026434 47 H 5.399155 6.987038 8.883123 7.543817 5.152030 48 H 6.713366 8.115237 9.923417 8.071538 5.684155 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548285 7.165859 6.054863 1.776249 0.000000 46 H 3.505812 6.443052 6.090450 4.754889 4.373842 47 H 4.904111 6.914501 6.016788 4.936837 4.823157 48 H 3.546363 5.176249 4.590451 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085448836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711295013 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000001 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000155 -0.000000771 -0.000000636 2 9 -0.000000049 -0.000000342 -0.000000253 3 9 0.000000748 0.000000840 0.000000424 4 8 0.000000284 0.000000248 0.000000162 5 7 -0.000000528 0.000000233 0.000000255 6 7 -0.000000513 0.000000386 0.000000610 7 7 -0.000000755 0.000000516 0.000000697 8 7 0.000000022 -0.000000317 -0.000000069 9 7 -0.000000149 0.000000273 0.000000384 10 6 -0.000000766 0.000000576 0.000000727 11 6 -0.000000509 0.000000474 0.000000432 12 6 -0.000000331 -0.000000147 0.000000036 13 6 0.000000069 -0.000000091 -0.000000015 14 6 0.000000248 -0.000000307 -0.000000335 15 6 0.000000712 -0.000000213 -0.000000403 16 6 0.000000159 -0.000000456 -0.000000345 17 6 -0.000000056 -0.000000852 -0.000000492 18 6 0.000000013 -0.000000377 -0.000000385 19 6 -0.000000216 0.000000168 0.000000172 20 6 -0.000000120 -0.000000252 -0.000000159 21 6 -0.000000363 -0.000000441 -0.000000384 22 6 -0.000000436 -0.000000230 -0.000000102 23 6 -0.000000177 0.000000036 0.000000076 24 6 0.000000058 0.000000185 0.000000038 25 6 -0.000000032 0.000000108 -0.000000025 26 6 0.000000209 0.000000133 0.000000038 27 6 0.000000484 0.000000429 0.000000212 28 6 0.000000578 0.000000542 0.000000245 29 6 0.000000486 0.000000393 0.000000121 30 6 0.000000266 0.000000105 -0.000000037 31 6 0.000000097 -0.000000017 -0.000000087 32 1 -0.000000870 0.000000769 0.000000858 33 1 -0.000000537 0.000000284 0.000000372 34 1 0.000000105 0.000000168 0.000000028 35 1 0.000000126 -0.000000465 -0.000000433 36 1 -0.000000290 -0.000000948 -0.000000682 37 1 -0.000000466 -0.000000685 -0.000000366 38 1 -0.000000532 -0.000000402 -0.000000108 39 1 0.000000242 0.000000399 0.000000264 40 1 0.000000267 0.000000123 0.000000098 41 1 0.000000489 0.000000576 0.000000302 42 1 0.000000583 0.000000472 0.000000191 43 1 0.000000219 -0.000000089 -0.000000125 44 1 -0.000000483 -0.000000193 -0.000000056 45 1 -0.000000489 -0.000000219 0.000000027 46 1 0.000000770 -0.000000035 -0.000000286 47 1 0.000000788 -0.000000430 -0.000000599 48 1 0.000000798 -0.000000156 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000948 RMS 0.000000408 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 0.000000030 Search for a local minimum. Step number 138 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 43 44 45 46 47 48 49 51 52 53 54 55 56 59 60 61 62 63 64 66 67 68 69 72 73 74 75 76 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 117 118 120 121 122 123 124 125 126 127 129 130 133 134 135 136 137 138 DE= 5.00D-12 DEPred=-1.20D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00016 0.00187 0.00339 0.00473 0.00546 Eigenvalues --- 0.00708 0.00819 0.00884 0.01169 0.01390 Eigenvalues --- 0.01612 0.01839 0.01890 0.01934 0.01970 Eigenvalues --- 0.02027 0.02075 0.02128 0.02136 0.02159 Eigenvalues --- 0.02180 0.02196 0.02207 0.02229 0.02243 Eigenvalues --- 0.02263 0.02283 0.02341 0.02382 0.02421 Eigenvalues --- 0.02680 0.03359 0.03476 0.04368 0.04645 Eigenvalues --- 0.04825 0.04991 0.05083 0.05153 0.05564 Eigenvalues --- 0.05625 0.05835 0.06154 0.06472 0.06957 Eigenvalues --- 0.07571 0.07850 0.08134 0.09352 0.11729 Eigenvalues --- 0.12148 0.13614 0.13839 0.14085 0.14674 Eigenvalues --- 0.15044 0.15169 0.15398 0.15512 0.15824 Eigenvalues --- 0.15839 0.15888 0.15979 0.17185 0.17328 Eigenvalues --- 0.18192 0.18358 0.18729 0.19850 0.20794 Eigenvalues --- 0.21219 0.21457 0.21911 0.22080 0.22267 Eigenvalues --- 0.22603 0.22736 0.23061 0.23435 0.23844 Eigenvalues --- 0.24321 0.24913 0.25428 0.25895 0.26398 Eigenvalues --- 0.27746 0.28085 0.29034 0.29865 0.30650 Eigenvalues --- 0.30790 0.32336 0.33104 0.34048 0.34203 Eigenvalues --- 0.34374 0.34476 0.34532 0.34846 0.34983 Eigenvalues --- 0.35262 0.35389 0.35548 0.35670 0.35896 Eigenvalues --- 0.36111 0.36384 0.36546 0.36896 0.37150 Eigenvalues --- 0.37511 0.37869 0.40421 0.41159 0.41435 Eigenvalues --- 0.42446 0.43103 0.44095 0.44417 0.45128 Eigenvalues --- 0.45647 0.46446 0.46869 0.47186 0.47705 Eigenvalues --- 0.48218 0.48352 0.48882 0.50940 0.51702 Eigenvalues --- 0.52547 0.53697 0.54318 0.56022 0.57463 Eigenvalues --- 0.59668 0.66076 1.23699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.81437808D-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= 1.56456744D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 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0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00007 D109 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12709 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00001 0.00001 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.545091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989570 7.932683 6.655202 2 9 0 -2.048474 10.786292 2.831762 3 9 0 2.369591 9.510067 -0.033303 4 8 0 1.063274 8.401893 4.432474 5 7 0 1.116154 11.122867 5.115044 6 7 0 2.082045 10.826840 6.007291 7 7 0 2.796590 12.409297 4.554802 8 7 0 -0.503992 7.371657 6.474189 9 7 0 3.790289 4.335263 11.992534 10 6 0 3.063896 11.625468 5.630497 11 6 0 1.562597 12.059173 4.254248 12 6 0 -0.124548 10.393535 5.118185 13 6 0 -0.076248 9.167891 4.167952 14 6 0 -1.366531 8.305740 4.350774 15 6 0 -1.345525 7.084246 3.427087 16 6 0 -1.491291 7.859280 5.778592 17 6 0 -2.204435 7.262053 8.025273 18 6 0 -0.879852 7.033855 7.754604 19 6 0 3.001821 4.797910 11.275749 20 6 0 0.115789 6.469330 8.673849 21 6 0 -0.119557 6.404970 10.053572 22 6 0 0.820875 5.856398 10.908806 23 6 0 2.028316 5.364706 10.395354 24 6 0 2.278097 5.434410 9.019402 25 6 0 1.328997 5.981829 8.171426 26 6 0 0.036603 9.654004 2.730887 27 6 0 1.163764 9.344273 1.971467 28 6 0 1.277956 9.821950 0.674973 29 6 0 0.301299 10.612517 0.088991 30 6 0 -0.827825 10.929784 0.836415 31 6 0 -0.939415 10.449620 2.130121 32 1 0 4.007922 11.647232 6.157386 33 1 0 0.960238 12.445495 3.443372 34 1 0 0.944328 8.018654 5.319625 35 1 0 -2.230668 8.930532 4.106715 36 1 0 -2.751795 7.052587 8.932911 37 1 0 -1.038870 6.806160 10.468508 38 1 0 0.634303 5.812713 11.976575 39 1 0 3.215013 5.056827 8.623781 40 1 0 1.516976 6.032238 7.104700 41 1 0 1.949481 8.739819 2.406819 42 1 0 0.429777 10.968691 -0.926774 43 1 0 -1.624460 11.544317 0.431871 44 1 0 -0.941871 11.060937 4.837103 45 1 0 -0.279934 10.058464 6.145512 46 1 0 -0.449741 6.490541 3.621301 47 1 0 -2.227535 6.459900 3.592089 48 1 0 -1.333217 7.398101 2.380253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862863 0.000000 3 F 8.714634 5.418177 0.000000 4 O 4.646097 4.234455 4.783062 0.000000 5 N 5.422760 3.916826 5.538746 2.805779 0.000000 6 N 5.875135 5.210261 6.189132 3.065667 1.347844 7 N 7.611268 5.392370 5.444132 4.367910 2.189210 8 N 2.554527 5.226130 7.428172 2.772420 4.306243 9 N 9.348531 12.634345 13.168817 9.007141 10.026088 10 C 7.164575 5.888417 6.085689 3.978591 2.076536 11 C 6.596569 4.084547 5.052947 3.695509 1.347943 12 C 4.077568 3.013881 5.791293 2.418214 1.439193 13 C 4.024872 2.879982 4.873372 1.398298 2.478051 14 C 2.843205 2.987571 5.884653 2.433079 3.831975 15 C 3.720680 3.814930 5.626810 2.923921 5.021904 16 C 1.737433 4.190663 7.170051 2.938072 4.229665 17 C 1.715598 6.278307 9.534985 4.988523 5.865290 18 C 2.543125 6.299273 8.794431 4.084583 5.260355 19 C 8.189812 11.518120 12.267795 7.973522 9.028571 20 C 3.982410 7.579589 9.494219 4.756237 5.943166 21 C 4.703169 8.664366 10.843548 6.081409 6.940792 22 C 6.076479 9.888157 11.639483 6.962842 7.835213 23 C 6.764792 10.159809 11.227527 6.761046 7.865757 24 C 6.291194 9.254660 9.928284 5.596575 6.996618 25 C 4.975418 7.937391 8.991600 4.461734 5.984734 26 C 5.246038 2.374826 3.619986 2.348879 3.001198 27 C 6.417176 3.624638 2.345337 2.637183 3.612165 28 C 7.585792 4.080052 1.338131 4.022619 4.629556 29 C 7.818341 3.615857 2.346952 4.932881 5.117192 30 C 6.893042 2.343497 3.604924 4.785199 4.703509 31 C 5.569063 1.354865 4.063580 3.674885 3.686242 32 H 7.937921 6.962824 6.751017 4.709406 3.118294 33 H 6.803110 3.489896 4.763432 4.164092 2.137321 34 H 4.155323 4.775577 5.736682 0.973681 3.115688 35 H 2.840144 2.258881 6.215947 3.351960 4.126048 36 H 2.453377 7.187435 10.614179 6.052215 6.790015 37 H 4.428948 8.670676 11.367354 6.587797 7.206778 38 H 6.778181 10.749948 12.685379 7.987573 8.689680 39 H 7.116368 9.699409 9.771959 5.778105 7.315277 40 H 4.911486 7.319253 7.985821 3.600264 5.480319 41 H 6.564637 4.511349 2.593062 2.236702 3.702409 42 H 8.854132 4.505729 2.586262 5.975895 6.082635 43 H 7.323747 2.552228 4.506330 5.753571 5.442489 44 H 4.157467 2.306814 6.090306 3.354825 2.077631 45 H 3.481502 3.826017 6.745256 2.735495 2.035652 46 H 4.211301 4.651107 5.515642 2.569140 5.112899 47 H 3.483166 4.396342 6.601557 3.912417 5.936573 48 H 4.615677 3.492175 4.898616 3.310949 5.229950 6 7 8 9 10 6 N 0.000000 7 N 2.263729 0.000000 8 N 4.340954 6.321053 0.000000 9 N 8.993431 11.022582 7.623167 0.000000 10 C 1.320534 1.357556 5.615742 9.703105 0.000000 11 C 2.204911 1.317444 5.583166 11.158068 2.082321 12 C 2.418123 3.593570 3.333838 9.964200 3.456341 13 C 3.285348 4.348513 2.954345 9.976397 4.247261 14 C 4.581776 5.849135 2.474950 10.037628 5.682162 15 C 5.693216 6.839958 3.174211 10.358590 6.702292 16 C 4.650532 6.370733 1.302456 8.884079 5.912346 17 C 5.929070 7.971734 2.304209 7.761571 7.247734 18 C 5.119832 7.256055 1.376533 6.859495 6.414662 19 C 8.059195 10.156104 6.478416 1.161682 8.859360 20 C 5.473992 7.709503 2.456995 5.391648 6.673761 21 C 6.385325 8.648255 3.727500 4.830130 7.546626 22 C 7.093708 9.339020 4.870021 3.507954 8.134731 23 C 7.006632 9.183057 5.080941 2.591388 7.935579 24 C 6.179769 8.297622 4.239228 3.512031 7.101504 25 C 5.359542 7.519717 2.858685 4.834254 6.427819 26 C 4.036607 4.305326 4.417427 11.320656 4.632376 27 C 4.396490 4.328293 5.191063 11.506980 4.711991 28 C 5.485433 4.904456 6.542949 12.825862 5.567717 29 C 6.184114 5.422026 7.205722 13.902205 6.274257 30 C 5.934299 5.399236 6.674551 13.757677 6.213911 31 C 4.929905 4.865916 5.341758 12.530868 5.446260 32 H 2.098707 2.148567 6.224009 9.357415 1.081328 33 H 3.232982 2.146806 6.088814 12.119126 3.143459 34 H 3.106959 4.826341 1.961953 8.136006 4.195034 35 H 5.080125 6.129919 3.319101 10.934101 6.133270 36 H 6.794869 8.868300 3.346600 7.716477 8.101816 37 H 6.768192 9.004321 4.069454 5.634604 7.966477 38 H 7.929047 10.162338 5.831147 3.484732 8.942245 39 H 6.436046 8.413708 4.879567 3.492863 7.220085 40 H 4.950941 6.986148 2.505175 5.651424 5.987525 41 H 4.163728 4.335492 4.943168 10.708624 4.467773 42 H 7.129613 6.142054 8.281597 14.906507 7.097024 43 H 6.733370 6.106754 7.428065 14.660795 7.000927 44 H 3.250879 3.984201 4.059875 10.900836 4.122419 45 H 2.487660 4.185902 2.716093 9.138349 3.728531 46 H 5.559351 6.814820 2.986349 9.628116 6.538348 47 H 6.593622 7.846271 3.479713 10.549681 7.670557 48 H 6.047783 6.848069 4.177156 11.314913 6.911536 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.324571 1.551606 0.000000 14 C 4.762076 2.547613 1.562548 0.000000 15 C 5.821621 3.911777 2.549808 1.531564 0.000000 16 C 5.411928 2.954077 2.511767 1.501185 2.480222 17 C 7.171020 4.752186 4.800034 3.910666 4.681096 18 C 6.593321 4.336893 4.250173 3.666144 4.352792 19 C 10.202881 8.888239 8.893369 8.907449 9.258955 20 C 7.271346 5.300933 5.255685 4.925308 5.481065 21 C 8.272353 6.345606 6.502010 6.139200 6.773088 22 C 9.127306 7.416921 7.563725 7.334290 7.885241 23 C 9.096481 7.600819 7.594336 7.530711 7.930723 24 C 8.191833 6.751675 6.558841 6.582092 6.864881 25 C 7.234153 5.558616 5.305988 5.221476 5.556721 26 C 3.230189 2.504410 1.521248 2.531923 2.999772 27 C 3.569431 3.558446 2.528495 3.625196 3.677375 28 C 4.230531 4.694237 3.802967 4.775323 4.685275 29 C 4.586180 5.051940 4.343663 5.125005 5.128705 30 C 4.321020 4.372152 3.842951 4.418883 4.665593 31 C 3.655494 3.097689 2.557467 3.116079 3.629434 32 H 3.125899 4.441734 5.175464 6.581349 7.545514 33 H 1.081480 2.862219 3.513119 4.834750 5.836078 34 H 4.224106 2.612112 1.920591 2.522134 3.114201 35 H 4.919249 2.756663 2.168320 1.093921 2.157347 36 H 8.097516 5.711084 5.859854 4.948265 5.682666 37 H 8.542763 6.506242 6.797162 6.307358 7.053579 38 H 9.975687 8.282349 8.528582 8.268698 8.867371 39 H 8.417609 7.205714 6.898381 7.057235 7.205176 40 H 6.667166 5.065743 4.582049 4.589939 4.777602 41 H 3.818479 3.793136 2.718164 3.868245 3.826086 42 H 5.414372 6.097509 5.427262 6.178232 6.098912 43 H 5.003296 5.053274 4.690699 5.090453 5.379717 44 H 2.758360 1.091994 2.186479 2.829835 4.238533 45 H 3.312799 1.091704 2.178383 2.733829 4.167888 46 H 5.954812 4.192824 2.757993 2.160459 1.092078 47 H 6.793778 4.714341 3.506119 2.173489 1.093149 48 H 5.798550 4.234357 2.812116 2.169763 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731674 6.613826 5.697832 0.000000 20 C 3.591265 2.536238 1.467992 4.229977 0.000000 21 C 4.719336 3.032376 2.501759 3.717440 1.401130 22 C 5.973001 4.409436 3.771984 2.451850 2.422367 23 C 6.318625 5.208972 4.268144 1.429709 2.800273 24 C 5.530925 4.941829 3.759067 2.453571 2.421992 25 C 4.147831 3.761047 2.481836 3.719789 1.400700 26 C 3.852791 6.226894 5.739582 10.265906 6.742938 27 C 4.873266 7.233877 6.554318 10.517487 7.367868 28 C 6.129251 8.526841 7.908905 11.857028 8.750583 29 C 6.570027 8.971560 8.541872 12.893643 9.534160 30 C 5.856048 8.187001 7.939919 12.698258 9.067052 31 C 4.508411 6.820094 6.580715 11.450662 7.731529 32 H 6.688304 7.830209 6.908306 8.609477 6.949241 33 H 5.700580 7.607696 7.159504 11.135516 7.986584 34 H 2.483605 4.219916 3.197904 7.076855 3.786516 35 H 2.118828 4.259062 4.327723 9.790431 5.694040 36 H 3.491325 1.080409 2.211996 6.608824 2.937744 37 H 4.827945 2.745137 2.728077 4.583873 2.160438 38 H 6.864516 5.076595 4.648537 2.669480 3.407052 39 H 6.172369 5.881466 4.629474 2.673092 3.406297 40 H 3.761159 4.026016 2.677760 4.596300 2.148628 41 H 4.897256 7.141838 6.286036 9.762376 6.913264 42 H 7.636811 10.040787 9.621040 13.913861 10.607300 43 H 6.494972 8.736928 8.632562 13.583305 9.834336 44 H 3.382141 5.117619 4.973234 9.809912 6.076358 45 H 2.537405 3.880350 3.478123 8.047526 4.408057 46 H 2.759017 4.803036 4.190988 8.565561 5.084143 47 H 2.698354 4.505230 4.412732 9.441769 5.596029 48 H 3.433130 5.713474 5.405726 10.231491 6.524691 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401180 0.000000 24 C 2.785721 2.423101 1.400176 0.000000 25 C 2.412433 2.786965 2.411585 1.385469 0.000000 26 C 8.012635 9.050704 9.006056 7.897764 6.689888 27 C 8.695219 9.599941 9.356616 8.136471 7.054985 28 C 10.079033 10.984801 10.719881 9.480521 8.422941 29 C 10.824669 11.830428 11.693726 10.510603 9.371509 30 C 10.292306 11.397829 11.423701 10.334755 9.106949 31 C 8.933781 10.062883 10.147800 9.108617 7.848835 32 H 7.726426 8.140456 7.832582 7.055678 6.582537 33 H 9.019348 9.958329 9.980401 9.054511 8.016823 34 H 5.113325 5.994125 5.829365 4.705912 3.525535 35 H 6.797085 8.064158 8.390532 7.529032 6.155318 36 H 2.933252 4.254292 5.276091 5.284486 4.287102 37 H 1.085477 2.134142 3.389803 3.870901 3.400426 38 H 2.148724 1.084826 2.155050 3.404416 3.871739 39 H 3.870549 3.404783 2.154416 1.084848 2.148793 40 H 3.393084 3.871265 3.396390 2.145410 1.084334 41 H 8.258649 9.048296 8.672618 7.399998 6.420452 42 H 11.903669 12.898429 12.733835 11.531304 10.414156 43 H 11.011574 12.169562 12.280120 11.238621 9.978221 44 H 7.040297 8.189022 8.494893 7.714767 6.486285 45 H 5.352259 6.446558 6.739476 6.015367 4.828244 46 H 6.441308 7.424576 7.300415 6.139707 4.911856 47 H 6.796863 7.949300 8.099143 7.127978 5.817886 48 H 7.831929 8.930464 8.926166 7.808712 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822841 2.428169 1.386445 0.000000 30 C 2.442105 2.787224 2.384885 1.390764 0.000000 31 C 1.395183 2.381245 2.725465 2.394185 1.384444 32 H 5.611169 5.560106 6.390713 7.185757 7.225781 33 H 3.025419 3.438824 3.827266 3.878903 3.505820 34 H 3.193727 3.607711 4.993593 5.873767 5.631551 35 H 2.748969 4.031456 4.988178 5.038059 4.081646 36 H 7.280634 8.309340 9.596967 10.010465 9.180825 37 H 8.314904 9.137468 10.505997 11.136372 10.479791 38 H 10.029731 10.623297 12.008933 12.824339 12.346068 39 H 8.121731 8.175763 9.467953 10.592359 10.558372 40 H 5.868469 6.119185 7.467291 8.466228 8.293097 41 H 2.144728 1.082703 2.149707 3.405265 3.869825 42 H 3.906594 3.402540 2.144765 1.084041 2.166083 43 H 3.408503 3.871014 3.383736 2.166649 1.084405 44 H 2.715330 3.948735 4.877093 4.928602 4.004461 45 H 3.453034 4.474035 5.692956 6.109522 5.407947 46 H 3.322178 3.670033 4.771171 5.480143 5.254086 47 H 4.008777 4.737820 5.665811 5.992573 5.434408 48 H 2.662414 3.192116 3.949841 4.272469 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490707 0.000000 33 H 3.052348 4.158301 0.000000 34 H 4.430690 4.822243 4.808065 0.000000 35 H 2.807470 7.106737 4.793419 3.518987 0.000000 36 H 7.816809 8.631806 8.543867 5.258369 5.204845 37 H 9.100186 8.215342 9.227733 5.649266 6.812176 38 H 10.996825 8.904262 10.812751 7.019778 8.936641 39 H 9.407928 7.081331 9.301239 4.984564 8.066282 40 H 7.091795 6.215334 7.405751 2.731350 5.606502 41 H 3.368338 5.172716 3.973044 3.164625 4.516599 42 H 3.389503 7.965480 4.643331 6.927119 6.047155 43 H 2.133472 8.032175 4.069635 6.551268 4.550147 44 H 2.775151 5.156291 2.734502 3.611933 2.594820 45 H 4.087943 4.572749 3.812808 2.518279 3.038796 46 H 4.258839 7.272823 6.122188 2.676353 3.059557 47 H 4.440098 8.507061 6.783168 3.933804 2.523663 48 H 3.086975 7.800616 5.645028 3.769908 2.476779 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718776 2.461852 0.000000 39 H 6.299318 4.955673 4.297982 0.000000 40 H 4.754563 4.294939 4.956054 2.478378 0.000000 41 H 8.218189 8.812497 10.093458 7.335981 5.439499 42 H 11.075724 12.220313 13.896848 11.572415 9.489740 43 H 9.680609 11.114275 13.085622 11.515877 9.207513 44 H 6.009853 7.058701 9.000014 8.226053 6.039515 45 H 4.786959 5.462760 7.270731 6.585806 4.512142 46 H 5.816231 6.879747 8.452526 6.364806 4.026424 47 H 5.399120 6.986984 8.883050 7.543730 5.151961 48 H 6.713350 8.115227 9.923407 8.071531 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953654 2.529260 0.000000 44 H 4.433259 5.925555 4.483932 0.000000 45 H 4.548290 7.165852 6.054850 1.776245 0.000000 46 H 3.505779 6.443010 6.090410 4.754881 4.373848 47 H 4.904117 6.914524 6.016808 4.936855 4.823150 48 H 3.546409 5.176262 4.590438 4.427825 4.729071 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773245 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735358 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5065534706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4691381713 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000050 0.000014 -0.000018 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000717 -0.000001098 0.000000272 2 9 0.000001055 -0.000000700 -0.000000799 3 9 0.000001425 0.000000643 0.000000049 4 8 0.000000890 -0.000000420 0.000000748 5 7 -0.000001170 -0.000000735 -0.000000753 6 7 0.000000065 0.000000923 -0.000000315 7 7 0.000000755 0.000000094 0.000001346 8 7 0.000001442 -0.000000377 -0.000002441 9 7 -0.000002064 0.000001821 -0.000000949 10 6 -0.000001779 0.000001198 0.000000636 11 6 -0.000000160 -0.000000320 0.000001848 12 6 -0.000001394 -0.000001811 0.000000529 13 6 0.000000020 0.000001696 -0.000000139 14 6 0.000000565 -0.000000285 0.000001056 15 6 0.000001504 0.000000529 -0.000000121 16 6 0.000000807 -0.000001266 -0.000000044 17 6 -0.000001372 -0.000000664 0.000000070 18 6 -0.000000711 0.000000074 -0.000000182 19 6 0.000002270 -0.000001548 0.000001448 20 6 -0.000001003 -0.000000447 0.000000556 21 6 -0.000000153 -0.000000403 0.000000748 22 6 0.000000380 -0.000000508 -0.000001169 23 6 -0.000001311 0.000000467 -0.000000218 24 6 0.000000232 -0.000000274 0.000002418 25 6 0.000000258 -0.000000202 -0.000000258 26 6 0.000000723 0.000000165 -0.000000088 27 6 0.000001052 0.000000615 -0.000000669 28 6 -0.000000174 0.000000539 0.000000349 29 6 -0.000000223 0.000000404 0.000000804 30 6 0.000000739 -0.000000359 0.000000522 31 6 -0.000002105 0.000001448 -0.000000618 32 1 -0.000001117 0.000000686 0.000000487 33 1 -0.000001160 0.000000780 -0.000000520 34 1 -0.000000217 0.000000444 0.000000352 35 1 -0.000000758 0.000000365 -0.000001109 36 1 -0.000000197 -0.000000641 -0.000001341 37 1 -0.000000106 -0.000000757 -0.000000549 38 1 -0.000000523 -0.000000382 -0.000000222 39 1 0.000000584 0.000000474 0.000000084 40 1 0.000000394 0.000000346 -0.000000876 41 1 0.000001063 0.000000242 0.000000506 42 1 0.000000786 0.000000644 -0.000000119 43 1 0.000000450 -0.000000156 -0.000000142 44 1 -0.000000705 0.000000248 -0.000000176 45 1 -0.000000372 -0.000000612 0.000000450 46 1 0.000000948 -0.000000481 0.000000012 47 1 0.000000271 -0.000000468 -0.000000485 48 1 0.000000813 0.000000070 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002441 RMS 0.000000871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002634 RMS 0.000000502 Search for a local minimum. Step number 139 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= 1.23D-10 DEPred=-3.55D-12 R=-3.46D+01 Trust test=-3.46D+01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00184 0.00240 0.00286 0.00344 0.00413 Eigenvalues --- 0.00709 0.00816 0.01044 0.01375 0.01417 Eigenvalues --- 0.01570 0.01799 0.01894 0.01921 0.02025 Eigenvalues --- 0.02056 0.02087 0.02137 0.02150 0.02161 Eigenvalues --- 0.02165 0.02199 0.02228 0.02235 0.02244 Eigenvalues --- 0.02273 0.02281 0.02341 0.02417 0.02516 Eigenvalues --- 0.02656 0.03389 0.03471 0.04583 0.04669 Eigenvalues --- 0.04824 0.05080 0.05098 0.05274 0.05562 Eigenvalues --- 0.05624 0.05942 0.05978 0.06693 0.06911 Eigenvalues --- 0.07645 0.07946 0.08218 0.09273 0.11747 Eigenvalues --- 0.12007 0.13646 0.13925 0.14230 0.14619 Eigenvalues --- 0.15156 0.15307 0.15415 0.15601 0.15821 Eigenvalues --- 0.15854 0.15903 0.15982 0.16678 0.17466 Eigenvalues --- 0.17901 0.18841 0.19320 0.19808 0.20642 Eigenvalues --- 0.21267 0.21544 0.21887 0.22209 0.22250 Eigenvalues --- 0.22497 0.22920 0.23315 0.23651 0.23873 Eigenvalues --- 0.24565 0.24952 0.25461 0.25854 0.27591 Eigenvalues --- 0.27737 0.28687 0.29317 0.30277 0.30742 Eigenvalues --- 0.30949 0.32707 0.32998 0.33961 0.34206 Eigenvalues --- 0.34350 0.34488 0.34670 0.34894 0.35246 Eigenvalues --- 0.35269 0.35422 0.35527 0.35677 0.35864 Eigenvalues --- 0.36145 0.36270 0.36463 0.36909 0.37381 Eigenvalues --- 0.38651 0.38723 0.39987 0.41095 0.41699 Eigenvalues --- 0.42210 0.43405 0.44414 0.44526 0.45290 Eigenvalues --- 0.46164 0.46491 0.46847 0.47104 0.47656 Eigenvalues --- 0.48235 0.48421 0.49533 0.49970 0.50962 Eigenvalues --- 0.51811 0.52851 0.53298 0.55587 0.57637 Eigenvalues --- 0.59453 0.64602 1.24792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.03680141D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84169193D-03 Quartic linear search produced a step of -0.93210. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93211 -0.00000 -0.00001 -0.00000 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21157 A15 1.95210 -0.00000 -0.00001 -0.00000 -0.00001 1.95209 A16 1.91235 0.00000 -0.00000 0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92670 0.00000 0.00000 0.00000 0.00001 1.92671 A19 1.91590 0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00001 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 -0.00000 0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89274 0.00000 0.00000 0.00000 0.00001 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 0.00000 1.91514 A34 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 0.00000 2.09056 A50 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 -0.00000 0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 -0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 0.00000 2.12332 A78 2.08118 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13964 -0.00000 -0.00001 -0.00000 -0.00001 3.13963 A85 3.14458 -0.00000 -0.00001 -0.00000 -0.00001 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13025 0.00000 0.00001 -0.00000 0.00001 3.13027 D3 0.00785 -0.00000 -0.00000 0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 -0.00000 0.00000 -0.00000 -3.10852 D5 1.17171 -0.00000 -0.00002 0.00000 -0.00001 1.17170 D6 -0.94569 0.00000 -0.00001 0.00000 -0.00000 -0.94569 D7 -3.04304 -0.00000 -0.00001 0.00000 -0.00001 -3.04305 D8 0.00975 0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06965 0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.783044D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932655 6.655190 2 9 0 -2.048457 10.786322 2.831779 3 9 0 2.369585 9.510060 -0.033305 4 8 0 1.063260 8.401871 4.432473 5 7 0 1.116155 11.122834 5.115056 6 7 0 2.082049 10.826797 6.007299 7 7 0 2.796602 12.409253 4.554815 8 7 0 -0.504008 7.371631 6.474171 9 7 0 3.790339 4.335401 11.992557 10 6 0 3.063903 11.625419 5.630506 11 6 0 1.562604 12.059141 4.254264 12 6 0 -0.124551 10.393509 5.118203 13 6 0 -0.076256 9.167881 4.167953 14 6 0 -1.366546 8.305737 4.350765 15 6 0 -1.345546 7.084255 3.427063 16 6 0 -1.491308 7.859258 5.778578 17 6 0 -2.204452 7.262024 8.025258 18 6 0 -0.879868 7.033828 7.754588 19 6 0 3.001858 4.797998 11.275755 20 6 0 0.115779 6.469315 8.673837 21 6 0 -0.119557 6.404975 10.053563 22 6 0 0.820888 5.856431 10.908800 23 6 0 2.028332 5.364748 10.395352 24 6 0 2.278104 5.434428 9.019399 25 6 0 1.328991 5.981818 8.171416 26 6 0 0.036604 9.654008 2.730892 27 6 0 1.163761 9.344267 1.971467 28 6 0 1.277956 9.821953 0.674978 29 6 0 0.301311 10.612542 0.089005 30 6 0 -0.827807 10.929820 0.836434 31 6 0 -0.939405 10.449645 2.130134 32 1 0 4.007932 11.647171 6.157389 33 1 0 0.960246 12.445474 3.443392 34 1 0 0.944306 8.018632 5.319623 35 1 0 -2.230679 8.930540 4.106710 36 1 0 -2.751812 7.052559 8.932894 37 1 0 -1.038870 6.806163 10.468497 38 1 0 0.634323 5.812765 11.976571 39 1 0 3.215025 5.056857 8.623779 40 1 0 1.516966 6.032214 7.104688 41 1 0 1.949471 8.739799 2.406813 42 1 0 0.429795 10.968726 -0.926756 43 1 0 -1.624431 11.544370 0.431895 44 1 0 -0.941873 11.060920 4.837137 45 1 0 -0.279925 10.058421 6.145526 46 1 0 -0.449782 6.490524 3.621293 47 1 0 -2.227577 6.459930 3.592038 48 1 0 -1.333206 7.398123 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234455 4.783068 0.000000 5 N 5.422765 3.916806 5.538750 2.805773 0.000000 6 N 5.875144 5.210244 6.189133 3.065660 1.347844 7 N 7.611274 5.392342 5.444126 4.367901 2.189211 8 N 2.554530 5.226132 7.428167 2.772409 4.306234 9 N 9.348537 12.634310 13.168788 9.007108 10.025992 10 C 7.164582 5.888394 6.085686 3.978583 2.076536 11 C 6.596573 4.084518 5.052948 3.695502 1.347943 12 C 4.077568 3.013876 5.791306 2.418210 1.439193 13 C 4.024877 2.879980 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720680 3.814938 5.626800 2.923920 5.021894 16 C 1.737434 4.190674 7.170051 2.938068 4.229664 17 C 1.715597 6.278315 9.534984 4.988516 5.865285 18 C 2.543125 6.299275 8.794427 4.084573 5.260343 19 C 8.189819 11.518092 12.267768 7.973492 9.028491 20 C 3.982412 7.579585 9.494213 4.756223 5.943140 21 C 4.703172 8.664354 10.843537 6.081390 6.940752 22 C 6.076482 9.888136 11.639464 6.962817 7.835155 23 C 6.764797 10.159789 11.227508 6.761021 7.865694 24 C 6.291201 9.254650 9.928272 5.596557 6.996569 25 C 4.975423 7.937388 8.991594 4.461721 5.984704 26 C 5.246047 2.374825 3.619987 2.348883 3.001186 27 C 6.417181 3.624639 2.345338 2.637188 3.612163 28 C 7.585797 4.080052 1.338132 4.022624 4.629554 29 C 7.818349 3.615856 2.346953 4.932884 5.117183 30 C 6.893055 2.343497 3.604925 4.785202 4.703494 31 C 5.569076 1.354863 4.063583 3.674889 3.686227 32 H 7.937928 6.962800 6.751008 4.709395 3.118294 33 H 6.803114 3.489864 4.763435 4.164088 2.137322 34 H 4.155316 4.775574 5.736690 0.973682 3.115678 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187441 10.614177 6.052206 6.790007 37 H 4.428950 8.670663 11.367343 6.587778 7.206741 38 H 6.778183 10.749921 12.685356 7.987545 8.689614 39 H 7.116374 9.699396 9.771944 5.778084 7.315222 40 H 4.911492 7.319258 7.985819 3.600257 5.480301 41 H 6.564639 4.511350 2.593063 2.236708 3.702412 42 H 8.854141 4.505729 2.586262 5.975899 6.082626 43 H 7.323765 2.552230 4.506329 5.753574 5.442472 44 H 4.157462 2.306814 6.090331 3.354826 2.077632 45 H 3.481510 3.826025 6.745262 2.735481 2.035653 46 H 4.211281 4.651127 5.515661 2.569155 5.112904 47 H 3.483171 4.396333 6.601538 3.912425 5.936565 48 H 4.615689 3.492187 4.898582 3.310929 5.229924 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340948 6.321043 0.000000 9 N 8.993319 11.022459 7.623168 0.000000 10 C 1.320533 1.357555 5.615735 9.702977 0.000000 11 C 2.204910 1.317445 5.583156 11.157963 2.082320 12 C 2.418122 3.593573 3.333824 9.964125 3.456341 13 C 3.285343 4.348502 2.954341 9.976365 4.247253 14 C 4.581774 5.849126 2.474950 10.037630 5.682156 15 C 5.693210 6.839943 3.174214 10.358629 6.702281 16 C 4.650535 6.370732 1.302456 8.884081 5.912347 17 C 5.929068 7.971730 2.304212 7.761579 7.247732 18 C 5.119823 7.256044 1.376535 6.859499 6.414652 19 C 8.059101 10.156002 6.478418 1.161681 8.859253 20 C 5.473965 7.709476 2.456998 5.391650 6.673733 21 C 6.385283 8.648212 3.727502 4.830127 7.546581 22 C 7.093644 9.338953 4.870022 3.507949 8.134662 23 C 7.006560 9.182982 5.080943 2.591387 7.935501 24 C 6.179711 8.297561 4.239232 3.512034 7.101439 25 C 5.359507 7.519681 2.858689 4.834258 6.427781 26 C 4.036597 4.305306 4.417425 11.320625 4.632360 27 C 4.396485 4.328279 5.191059 11.506950 4.711980 28 C 5.485428 4.904442 6.542944 12.825831 5.567707 29 C 6.184103 5.422002 7.205719 13.902171 6.274238 30 C 5.934283 5.399206 6.674551 13.757642 6.213887 31 C 4.929891 4.865890 5.341760 12.530835 5.446239 32 H 2.098706 2.148565 6.224001 9.357270 1.081327 33 H 3.232983 2.146807 6.088806 12.119032 3.143459 34 H 3.106951 4.826332 1.961939 8.135979 4.195027 35 H 5.080122 6.129910 3.319106 10.934100 6.133264 36 H 6.794865 8.868294 3.346603 7.716490 8.101812 37 H 6.768155 9.004282 4.069456 5.634597 7.966438 38 H 7.928975 10.162262 5.831147 3.484723 8.942167 39 H 6.435978 8.413636 4.879570 3.492871 7.220009 40 H 4.950920 6.986125 2.505180 5.651430 5.987501 41 H 4.163729 4.335486 4.943161 10.708595 4.467769 42 H 7.129601 6.142029 8.281595 14.906472 7.097003 43 H 6.733352 6.106720 7.428068 14.660760 7.000900 44 H 3.250876 3.984207 4.059860 10.900756 4.122419 45 H 2.487655 4.185904 2.716075 9.138259 3.728527 46 H 5.559358 6.814824 2.986336 9.628149 6.538354 47 H 6.593625 7.846258 3.479738 10.549771 7.670553 48 H 6.047758 6.848032 4.177153 11.314936 6.911503 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324560 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821605 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954073 2.511768 1.501186 2.480221 17 C 7.171014 4.752174 4.800033 3.910668 4.681102 18 C 6.593308 4.336875 4.250168 3.666145 4.352801 19 C 10.202794 8.888174 8.893342 8.907451 9.258988 20 C 7.271320 5.300905 5.255676 4.925311 5.481082 21 C 8.272311 6.345566 6.501995 6.139201 6.773107 22 C 9.127246 7.416869 7.563703 7.334289 7.885263 23 C 9.096415 7.600766 7.594315 7.530713 7.930751 24 C 8.191781 6.751634 6.558828 6.582099 6.864910 25 C 7.234121 5.558589 5.305981 5.221483 5.556743 26 C 3.230170 2.504413 1.521249 2.531927 2.999771 27 C 3.569423 3.558455 2.528498 3.625197 3.677368 28 C 4.230523 4.694246 3.802969 4.775324 4.685267 29 C 4.586163 5.051946 4.343664 5.125007 5.128701 30 C 4.320995 4.372155 3.842951 4.418888 4.665595 31 C 3.655469 3.097691 2.557468 3.116086 3.629438 32 H 3.125897 4.441733 5.175454 6.581343 7.545502 33 H 1.081481 2.862226 3.513110 4.834740 5.836062 34 H 4.224097 2.612099 1.920590 2.522132 3.114204 35 H 4.919239 2.756659 2.168321 1.093923 2.157348 36 H 8.097508 5.711070 5.859851 4.948265 5.682673 37 H 8.542725 6.506203 6.797147 6.307356 7.053594 38 H 9.975618 8.282290 8.528555 8.268694 8.867393 39 H 8.417550 7.205671 6.898366 7.057242 7.205207 40 H 6.667147 5.065727 4.582050 4.589950 4.777624 41 H 3.818479 3.793146 2.718168 3.868246 3.826078 42 H 5.414354 6.097516 5.427263 6.178235 6.098909 43 H 5.003268 5.053276 4.690700 5.090461 5.379724 44 H 2.758368 1.091995 2.186480 2.829830 4.238529 45 H 3.312803 1.091705 2.178380 2.733828 4.167884 46 H 5.954818 4.192828 2.758007 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798517 4.234343 2.812101 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453571 2.421994 25 C 4.147835 3.761051 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265878 6.742932 27 C 4.873267 7.233877 6.554314 10.517459 7.367861 28 C 6.129252 8.526841 7.908902 11.857000 8.750577 29 C 6.570030 8.971562 8.541870 12.893613 9.534154 30 C 5.856054 8.187006 7.939919 12.698229 9.067047 31 C 4.508419 6.820099 6.580717 11.450635 7.731525 32 H 6.688305 7.830208 6.908297 8.609357 6.949213 33 H 5.700578 7.607691 7.159494 11.135439 7.986561 34 H 2.483597 4.219904 3.197891 7.076830 3.786501 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827945 2.745143 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648539 2.669479 3.407052 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761166 4.026020 2.677763 4.596303 2.148630 41 H 4.897255 7.141835 6.286031 9.762348 6.913256 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494982 8.736937 8.632566 13.583276 9.834334 44 H 3.382134 5.117600 4.973212 9.809843 6.076326 45 H 2.537404 3.880339 3.478100 8.047447 4.408018 46 H 2.759001 4.803019 4.190977 8.565586 5.084143 47 H 2.698364 4.505256 4.412766 9.441850 5.596078 48 H 3.433132 5.713485 5.405731 10.231509 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012622 9.050684 9.006036 7.897753 6.689884 27 C 8.695207 9.599921 9.356596 8.136457 7.054979 28 C 10.079020 10.984781 10.719861 9.480508 8.422935 29 C 10.824655 11.830406 11.693705 10.510590 9.371504 30 C 10.292294 11.397808 11.423680 10.334744 9.106945 31 C 8.933769 10.062863 10.147781 9.108607 7.848833 32 H 7.726380 8.140383 7.832495 7.055606 6.582496 33 H 9.019311 9.958275 9.980343 9.054467 8.016797 34 H 5.113305 5.994101 5.829343 4.705897 3.525524 35 H 6.797086 8.064157 8.390534 7.529040 6.155327 36 H 2.933262 4.254304 5.276103 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258636 9.048276 8.672597 7.399984 6.420443 42 H 11.903656 12.898407 12.733814 11.531292 10.414151 43 H 11.011563 12.169543 12.280101 11.238612 9.978220 44 H 7.040251 8.188964 8.494837 7.714725 6.486256 45 H 5.352209 6.446495 6.739410 6.015311 4.828202 46 H 6.441309 7.424583 7.300431 6.139727 4.911866 47 H 6.796917 7.949362 8.099214 7.128048 5.817944 48 H 7.831941 8.930476 8.926181 7.808726 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611151 5.560091 6.390698 7.185734 7.225754 33 H 3.025401 3.438818 3.827260 3.878885 3.505791 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038061 4.081651 36 H 7.280634 8.309338 9.596966 10.010465 9.180829 37 H 8.314891 9.137455 10.505984 11.136358 10.479778 38 H 10.029706 10.623273 12.008908 12.824312 12.346041 39 H 8.121717 8.175746 9.467937 10.592343 10.558358 40 H 5.868471 6.119183 7.467290 8.466228 8.293100 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715343 3.948754 4.877115 4.928621 4.004476 45 H 3.453037 4.474038 5.692962 6.109528 5.407954 46 H 3.322201 3.670054 4.771192 5.480167 5.254112 47 H 4.008769 4.737808 5.665792 5.992553 5.434392 48 H 2.662398 3.192085 3.949812 4.272453 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490685 0.000000 33 H 3.052319 4.158300 0.000000 34 H 4.430691 4.822235 4.808059 0.000000 35 H 2.807475 7.106731 4.793407 3.518986 0.000000 36 H 7.816812 8.631803 8.543860 5.258357 5.204849 37 H 9.100173 8.215304 9.227698 5.649246 6.812175 38 H 10.996799 8.904179 10.812688 7.019751 8.936637 39 H 9.407916 7.081244 9.301189 4.984549 8.066290 40 H 7.091801 6.215305 7.405737 2.731347 5.606515 41 H 3.368342 5.172706 3.973046 3.164632 4.516601 42 H 3.389504 7.965454 4.643313 6.927123 6.047157 43 H 2.133472 8.032146 4.069602 6.551269 4.550155 44 H 2.775163 5.156290 2.734515 3.611922 2.594814 45 H 4.087951 4.572743 3.812817 2.518253 3.038803 46 H 4.258864 7.272826 6.122195 2.676363 3.059560 47 H 4.440087 8.507059 6.783145 3.933820 2.523651 48 H 3.086975 7.800581 5.644996 3.769895 2.476790 36 37 38 39 40 36 H 0.000000 37 H 2.313646 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299327 4.955672 4.297980 0.000000 40 H 4.754567 4.294941 4.956054 2.478379 0.000000 41 H 8.218185 8.812484 10.093434 7.335963 5.439494 42 H 11.075726 12.220299 13.896821 11.572400 9.489741 43 H 9.680617 11.114264 13.085596 11.515864 9.207519 44 H 6.009831 7.058653 8.999947 8.226010 6.039500 45 H 4.786946 5.462716 7.270663 6.585747 4.512112 46 H 5.816213 6.879743 8.452533 6.364832 4.026436 47 H 5.399146 6.987031 8.883113 7.543802 5.152015 48 H 6.713363 8.115238 9.923420 8.071544 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925575 4.483946 0.000000 45 H 4.548291 7.165859 6.054859 1.776249 0.000000 46 H 3.505797 6.443035 6.090437 4.754888 4.373843 47 H 4.904109 6.914504 6.016794 4.936843 4.823152 48 H 3.546374 5.176249 4.590446 4.427822 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084510384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710356680 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000002 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000050 -0.000013 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000829 -0.000000638 2 9 -0.000000011 -0.000000335 -0.000000308 3 9 0.000000798 0.000000841 0.000000408 4 8 0.000000184 0.000000315 0.000000043 5 7 -0.000000522 0.000000103 0.000000381 6 7 -0.000000662 0.000000265 0.000000377 7 7 -0.000000632 0.000000700 0.000000535 8 7 0.000000111 -0.000000330 -0.000000168 9 7 -0.000000192 0.000000261 0.000000342 10 6 -0.000000719 0.000000599 0.000000870 11 6 -0.000000698 0.000000387 0.000000526 12 6 -0.000000353 -0.000000004 0.000000083 13 6 0.000000075 -0.000000016 -0.000000133 14 6 0.000000230 -0.000000209 -0.000000338 15 6 0.000000669 -0.000000230 -0.000000395 16 6 -0.000000033 -0.000000408 -0.000000532 17 6 -0.000000086 -0.000000772 -0.000000641 18 6 -0.000000123 -0.000000440 -0.000000147 19 6 -0.000000333 0.000000310 0.000000066 20 6 -0.000000098 -0.000000272 -0.000000238 21 6 -0.000000328 -0.000000412 -0.000000217 22 6 -0.000000305 -0.000000329 -0.000000093 23 6 -0.000000133 -0.000000013 0.000000084 24 6 0.000000069 0.000000194 0.000000163 25 6 0.000000085 -0.000000015 0.000000019 26 6 0.000000213 0.000000179 0.000000036 27 6 0.000000401 0.000000412 0.000000298 28 6 0.000000549 0.000000556 0.000000265 29 6 0.000000438 0.000000407 0.000000151 30 6 0.000000243 0.000000059 0.000000042 31 6 0.000000176 -0.000000066 -0.000000120 32 1 -0.000000774 0.000000777 0.000000871 33 1 -0.000000511 0.000000269 0.000000386 34 1 0.000000179 0.000000110 0.000000165 35 1 0.000000180 -0.000000558 -0.000000364 36 1 -0.000000273 -0.000000952 -0.000000617 37 1 -0.000000528 -0.000000661 -0.000000376 38 1 -0.000000562 -0.000000419 -0.000000178 39 1 0.000000190 0.000000453 0.000000278 40 1 0.000000281 0.000000185 0.000000030 41 1 0.000000498 0.000000580 0.000000294 42 1 0.000000597 0.000000475 0.000000190 43 1 0.000000233 -0.000000095 -0.000000124 44 1 -0.000000472 -0.000000302 -0.000000028 45 1 -0.000000430 -0.000000156 -0.000000019 46 1 0.000000749 -0.000000054 -0.000000243 47 1 0.000000779 -0.000000418 -0.000000640 48 1 0.000000842 -0.000000143 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000952 RMS 0.000000410 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 0.000000042 Search for a local minimum. Step number 140 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 44 45 46 47 48 49 51 52 53 54 55 56 57 59 60 61 63 64 65 66 67 68 69 70 71 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 139 140 DE= -1.52D-10 DEPred=-1.78D-10 R= 8.54D-01 Trust test= 8.54D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00076 0.00189 0.00353 0.00397 0.00560 Eigenvalues --- 0.00765 0.00893 0.01042 0.01413 0.01515 Eigenvalues --- 0.01667 0.01776 0.01850 0.01925 0.02049 Eigenvalues --- 0.02076 0.02103 0.02136 0.02155 0.02160 Eigenvalues --- 0.02195 0.02212 0.02226 0.02236 0.02249 Eigenvalues --- 0.02276 0.02348 0.02386 0.02406 0.02490 Eigenvalues --- 0.02669 0.03483 0.03499 0.04535 0.04774 Eigenvalues --- 0.04894 0.05062 0.05104 0.05177 0.05533 Eigenvalues --- 0.05589 0.06082 0.06305 0.06652 0.07144 Eigenvalues --- 0.07963 0.08067 0.08631 0.09213 0.11215 Eigenvalues --- 0.12096 0.13752 0.13930 0.14155 0.14238 Eigenvalues --- 0.15015 0.15224 0.15342 0.15534 0.15741 Eigenvalues --- 0.15837 0.15885 0.15979 0.16564 0.17340 Eigenvalues --- 0.17863 0.18737 0.19128 0.19296 0.20869 Eigenvalues --- 0.21032 0.21590 0.21865 0.22196 0.22241 Eigenvalues --- 0.22677 0.22837 0.23322 0.23712 0.23808 Eigenvalues --- 0.24598 0.24899 0.25298 0.25579 0.27725 Eigenvalues --- 0.27998 0.29165 0.29548 0.30079 0.30366 Eigenvalues --- 0.30854 0.31487 0.33497 0.34061 0.34240 Eigenvalues --- 0.34362 0.34460 0.34652 0.34717 0.35223 Eigenvalues --- 0.35379 0.35407 0.35653 0.35674 0.35825 Eigenvalues --- 0.36107 0.36426 0.36593 0.37135 0.37558 Eigenvalues --- 0.38532 0.38740 0.39077 0.40745 0.42165 Eigenvalues --- 0.42721 0.43434 0.43738 0.44620 0.45143 Eigenvalues --- 0.45825 0.46382 0.47029 0.47213 0.47929 Eigenvalues --- 0.48325 0.49177 0.49854 0.50058 0.51912 Eigenvalues --- 0.52039 0.53745 0.55102 0.56110 0.58289 Eigenvalues --- 0.59164 0.65523 1.24810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.83262375D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.58308279D-04 Quartic linear search produced a step of 0.02980. Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 -0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 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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=-3.817155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932660 6.655191 2 9 0 -2.048454 10.786323 2.831784 3 9 0 2.369586 9.510060 -0.033304 4 8 0 1.063262 8.401868 4.432473 5 7 0 1.116157 11.122836 5.115050 6 7 0 2.082060 10.826798 6.007281 7 7 0 2.796591 12.409267 4.554800 8 7 0 -0.504008 7.371628 6.474172 9 7 0 3.790333 4.335394 11.992560 10 6 0 3.063907 11.625428 5.630484 11 6 0 1.562591 12.059151 4.254259 12 6 0 -0.124547 10.393506 5.118205 13 6 0 -0.076254 9.167880 4.167954 14 6 0 -1.366544 8.305736 4.350766 15 6 0 -1.345543 7.084252 3.427066 16 6 0 -1.491307 7.859257 5.778579 17 6 0 -2.204452 7.262028 8.025260 18 6 0 -0.879869 7.033828 7.754590 19 6 0 3.001854 4.797992 11.275757 20 6 0 0.115777 6.469313 8.673839 21 6 0 -0.119562 6.404968 10.053564 22 6 0 0.820882 5.856422 10.908801 23 6 0 2.028328 5.364743 10.395354 24 6 0 2.278103 5.434429 9.019402 25 6 0 1.328991 5.981819 8.171418 26 6 0 0.036606 9.654008 2.730894 27 6 0 1.163762 9.344266 1.971468 28 6 0 1.277957 9.821954 0.674979 29 6 0 0.301312 10.612544 0.089008 30 6 0 -0.827805 10.929822 0.836438 31 6 0 -0.939402 10.449646 2.130138 32 1 0 4.007940 11.647181 6.157358 33 1 0 0.960224 12.445485 3.443394 34 1 0 0.944309 8.018631 5.319624 35 1 0 -2.230677 8.930539 4.106709 36 1 0 -2.751812 7.052566 8.932897 37 1 0 -1.038877 6.806153 10.468498 38 1 0 0.634315 5.812752 11.976572 39 1 0 3.215026 5.056860 8.623783 40 1 0 1.516968 6.032219 7.104691 41 1 0 1.949472 8.739797 2.406813 42 1 0 0.429796 10.968729 -0.926753 43 1 0 -1.624429 11.544373 0.431900 44 1 0 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6.278311 9.534984 4.988517 5.865288 18 C 2.543125 6.299272 8.794429 4.084574 5.260350 19 C 8.189819 11.518090 12.267772 7.973493 9.028501 20 C 3.982412 7.579583 9.494216 4.756225 5.943148 21 C 4.703172 8.664353 10.843540 6.081393 6.940764 22 C 6.076482 9.888135 11.639468 6.962820 7.835168 23 C 6.764797 10.159787 11.227512 6.761022 7.865704 24 C 6.291201 9.254647 9.928274 5.596556 6.996575 25 C 4.975423 7.937385 8.991596 4.461721 5.984709 26 C 5.246045 2.374825 3.619987 2.348882 3.001181 27 C 6.417180 3.624639 2.345338 2.637188 3.612158 28 C 7.585795 4.080052 1.338132 4.022624 4.629547 29 C 7.818347 3.615856 2.346953 4.932884 5.117174 30 C 6.893052 2.343497 3.604925 4.785202 4.703484 31 C 5.569073 1.354863 4.063583 3.674889 3.686219 32 H 7.937939 6.962789 6.750984 4.709397 3.118294 33 H 6.803104 3.489846 4.763449 4.164100 2.137322 34 H 4.155317 4.775573 5.736690 0.973682 3.115682 35 H 2.840152 2.258888 6.215945 3.351961 4.126041 36 H 2.453374 7.187436 10.614177 6.052207 6.790010 37 H 4.428950 8.670663 11.367347 6.587783 7.206756 38 H 6.778183 10.749921 12.685361 7.987549 8.689628 39 H 7.116375 9.699392 9.771945 5.778082 7.315225 40 H 4.911493 7.319254 7.985819 3.600254 5.480301 41 H 6.564639 4.511350 2.593063 2.236708 3.702410 42 H 8.854138 4.505729 2.586262 5.975898 6.082617 43 H 7.323761 2.552230 4.506329 5.753573 5.442462 44 H 4.157450 2.306815 6.090336 3.354826 2.077632 45 H 3.481512 3.826028 6.745260 2.735478 2.035654 46 H 4.211275 4.651135 5.515675 2.569158 5.112910 47 H 3.483177 4.396329 6.601535 3.912427 5.936566 48 H 4.615695 3.492194 4.898572 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340961 6.321056 0.000000 9 N 8.993336 11.022486 7.623168 0.000000 10 C 1.320533 1.357555 5.615749 9.703004 0.000000 11 C 2.204910 1.317445 5.583164 11.157981 2.082320 12 C 2.418122 3.593572 3.333824 9.964124 3.456341 13 C 3.285340 4.348503 2.954342 9.976366 4.247251 14 C 4.581775 5.849127 2.474950 10.037630 5.682158 15 C 5.693208 6.839944 3.174212 10.358626 6.702281 16 C 4.650544 6.370737 1.302456 8.884081 5.912355 17 C 5.929081 7.971737 2.304212 7.761579 7.247745 18 C 5.119837 7.256056 1.376536 6.859499 6.414669 19 C 8.059117 10.156028 6.478417 1.161681 8.859280 20 C 5.473982 7.709494 2.456998 5.391650 6.673754 21 C 6.385306 8.648234 3.727503 4.830126 7.546609 22 C 7.093667 9.338979 4.870022 3.507948 8.134692 23 C 7.006576 9.183006 5.080943 2.591387 7.935526 24 C 6.179721 8.297581 4.239231 3.512035 7.101459 25 C 5.359517 7.519698 2.858688 4.834258 6.427799 26 C 4.036586 4.305299 4.417426 11.320626 4.632350 27 C 4.396471 4.328275 5.191060 11.506952 4.711968 28 C 5.485412 4.904432 6.542945 12.825833 5.567689 29 C 6.184086 5.421986 7.205720 13.902173 6.274218 30 C 5.934269 5.399188 6.674551 13.757643 6.213869 31 C 4.929880 4.865876 5.341759 12.530835 5.446225 32 H 2.098706 2.148565 6.224018 9.357305 1.081327 33 H 3.232983 2.146807 6.088810 12.119048 3.143459 34 H 3.106953 4.826343 1.961942 8.135980 4.195034 35 H 5.080125 6.129907 3.319106 10.934100 6.133264 36 H 6.794878 8.868300 3.346603 7.716491 8.101826 37 H 6.768182 9.004305 4.069458 5.634597 7.966469 38 H 7.929001 10.162290 5.831147 3.484723 8.942200 39 H 6.435983 8.413654 4.879569 3.492871 7.220024 40 H 4.950922 6.986137 2.505178 5.651430 5.987511 41 H 4.163715 4.335489 4.943163 10.708598 4.467760 42 H 7.129583 6.142011 8.281595 14.906475 7.096981 43 H 6.733339 6.106699 7.428068 14.660760 7.000881 44 H 3.250877 3.984205 4.059855 10.900751 4.122419 45 H 2.487657 4.185904 2.716075 9.138253 3.728529 46 H 5.559359 6.814836 2.986327 9.628139 6.538360 47 H 6.593628 7.846259 3.479744 10.549778 7.670557 48 H 6.047747 6.848023 4.177148 11.314927 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171014 4.752171 4.800032 3.910668 4.681103 18 C 6.593315 4.336874 4.250168 3.666145 4.352799 19 C 10.202810 8.888173 8.893342 8.907450 9.258985 20 C 7.271330 5.300904 5.255677 4.925310 5.481080 21 C 8.272325 6.345568 6.501997 6.139201 6.773104 22 C 9.127262 7.416871 7.563704 7.334289 7.885260 23 C 9.096430 7.600765 7.594315 7.530713 7.930748 24 C 8.191793 6.751630 6.558826 6.582098 6.864907 25 C 7.234132 5.558585 5.305980 5.221482 5.556741 26 C 3.230167 2.504412 1.521249 2.531927 2.999772 27 C 3.569425 3.558454 2.528498 3.625197 3.677368 28 C 4.230521 4.694246 3.802969 4.775323 4.685268 29 C 4.586154 5.051945 4.343663 5.125006 5.128703 30 C 4.320981 4.372154 3.842950 4.418887 4.665598 31 C 3.655458 3.097690 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175452 6.581345 7.545501 33 H 1.081481 2.862225 3.513114 4.834738 5.836063 34 H 4.224107 2.612098 1.920590 2.522133 3.114203 35 H 4.919234 2.756661 2.168321 1.093923 2.157348 36 H 8.097507 5.711066 5.859850 4.948265 5.682673 37 H 8.542739 6.506208 6.797150 6.307358 7.053592 38 H 9.975636 8.282293 8.528558 8.268695 8.867390 39 H 8.417562 7.205665 6.898363 7.057240 7.205204 40 H 6.667154 5.065720 4.582046 4.589948 4.777622 41 H 3.818487 3.793145 2.718168 3.868245 3.826077 42 H 5.414345 6.097515 5.427263 6.178234 6.098911 43 H 5.003251 5.053276 4.690700 5.090460 5.379727 44 H 2.758365 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091705 2.178380 2.733831 4.167886 46 H 5.954829 4.192830 2.758012 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234341 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032382 2.501762 3.717440 1.401131 22 C 5.973002 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852795 6.226895 5.739581 10.265879 6.742933 27 C 4.873267 7.233877 6.554315 10.517461 7.367862 28 C 6.129252 8.526841 7.908903 11.857003 8.750578 29 C 6.570029 8.971561 8.541870 12.893615 9.534154 30 C 5.856053 8.187003 7.939918 12.698229 9.067047 31 C 4.508418 6.820096 6.580715 11.450635 7.731524 32 H 6.688315 7.830226 6.908318 8.609391 6.949240 33 H 5.700576 7.607686 7.159496 11.135453 7.986568 34 H 2.483599 4.219906 3.197893 7.076831 3.786504 35 H 2.118834 4.259067 4.327728 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648539 2.669479 3.407052 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596303 2.148630 41 H 4.897256 7.141836 6.286033 9.762351 6.913258 42 H 7.636814 10.040788 9.621039 13.913833 10.607295 43 H 6.494980 8.736934 8.632565 13.583276 9.834333 44 H 3.382127 5.117589 4.973204 9.809838 6.076319 45 H 2.537407 3.880339 3.478098 8.047441 4.408014 46 H 2.758996 4.803011 4.190967 8.565576 5.084133 47 H 2.698368 4.505264 4.412773 9.441857 5.596085 48 H 3.433132 5.713487 5.405729 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050686 9.006036 7.897752 6.689883 27 C 8.695209 9.599924 9.356598 8.136458 7.054979 28 C 10.079023 10.984784 10.719863 9.480509 8.422935 29 C 10.824657 11.830409 11.693706 10.510590 9.371504 30 C 10.292295 11.397809 11.423680 10.334743 9.106944 31 C 8.933770 10.062864 10.147781 9.108606 7.848831 32 H 7.726415 8.140420 7.832528 7.055630 6.582517 33 H 9.019320 9.958286 9.980355 9.054478 8.016805 34 H 5.113308 5.994104 5.829344 4.705897 3.525523 35 H 6.797087 8.064159 8.390535 7.529039 6.155326 36 H 2.933261 4.254304 5.276104 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048279 8.672600 7.399985 6.420444 42 H 11.903658 12.898410 12.733816 11.531293 10.414151 43 H 11.011563 12.169543 12.280101 11.238610 9.978218 44 H 7.040246 8.188959 8.494831 7.714717 6.486248 45 H 5.352209 6.446493 6.739404 6.015302 4.828193 46 H 6.441299 7.424572 7.300421 6.139718 4.911858 47 H 6.796923 7.949368 8.099221 7.128056 5.817952 48 H 7.831937 8.930471 8.926173 7.808717 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560075 6.390676 7.185710 7.225734 33 H 3.025404 3.438830 3.827269 3.878884 3.505782 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031456 4.988176 5.038058 4.081649 36 H 7.280633 8.309338 9.596966 10.010463 9.180825 37 H 8.314894 9.137459 10.505988 11.136361 10.479779 38 H 10.029709 10.623276 12.008912 12.824315 12.346043 39 H 8.121715 8.175745 9.467937 10.592343 10.558357 40 H 5.868469 6.119181 7.467289 8.466227 8.293098 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928626 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407955 46 H 3.322212 3.670067 4.771206 5.480181 5.254125 47 H 4.008766 4.737805 5.665789 5.992549 5.434387 48 H 2.662393 3.192076 3.949804 4.272451 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052310 4.158300 0.000000 34 H 4.430691 4.822241 4.808069 0.000000 35 H 2.807474 7.106732 4.793399 3.518987 0.000000 36 H 7.816809 8.631822 8.543853 5.258359 5.204848 37 H 9.100175 8.215342 9.227705 5.649251 6.812177 38 H 10.996801 8.904221 10.812700 7.019755 8.936639 39 H 9.407913 7.081263 9.301200 4.984547 8.066288 40 H 7.091797 6.215318 7.405743 2.731343 5.606513 41 H 3.368342 5.172693 3.973064 3.164632 4.516600 42 H 3.389504 7.965427 4.643312 6.927122 6.047154 43 H 2.133472 8.032124 4.069586 6.551268 4.550153 44 H 2.775165 5.156290 2.734511 3.611919 2.594812 45 H 4.087952 4.572745 3.812816 2.518248 3.038811 46 H 4.258875 7.272831 6.122209 2.676363 3.059560 47 H 4.440083 8.507064 6.783141 3.933826 2.523646 48 H 3.086977 7.800567 5.644993 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956054 2.478379 0.000000 41 H 8.218186 8.812489 10.093439 7.335963 5.439493 42 H 11.075724 12.220302 13.896824 11.572399 9.489740 43 H 9.680613 11.114265 13.085597 11.515862 9.207516 44 H 6.009818 7.058650 8.999944 8.226002 6.039490 45 H 4.786945 5.462720 7.270663 6.585736 4.512100 46 H 5.816205 6.879732 8.452522 6.364824 4.026429 47 H 5.399155 6.987036 8.883119 7.543811 5.152024 48 H 6.713366 8.115236 9.923415 8.071534 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925580 4.483949 0.000000 45 H 4.548287 7.165859 6.054861 1.776249 0.000000 46 H 3.505808 6.443050 6.090449 4.754889 4.373842 47 H 4.904108 6.914499 6.016788 4.936838 4.823156 48 H 3.546360 5.176247 4.590451 4.427822 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085081087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710927242 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000007 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000220 -0.000000848 -0.000000617 2 9 0.000000149 -0.000000360 -0.000000402 3 9 0.000000871 0.000000814 0.000000354 4 8 0.000000160 0.000000343 0.000000144 5 7 -0.000000392 0.000000480 0.000000038 6 7 -0.000000623 0.000000335 0.000000642 7 7 -0.000001049 0.000000809 0.000000153 8 7 0.000000209 -0.000000202 -0.000000326 9 7 -0.000000098 0.000000233 0.000000395 10 6 -0.000000699 0.000000287 0.000001124 11 6 -0.000000623 0.000000341 0.000000548 12 6 -0.000000451 -0.000000117 0.000000070 13 6 0.000000103 0.000000003 -0.000000094 14 6 0.000000147 -0.000000252 -0.000000248 15 6 0.000000644 -0.000000192 -0.000000421 16 6 -0.000000284 -0.000000349 -0.000000661 17 6 -0.000000185 -0.000000810 -0.000000647 18 6 -0.000000227 -0.000000490 0.000000170 19 6 -0.000000524 0.000000379 -0.000000040 20 6 -0.000000074 -0.000000264 -0.000000157 21 6 -0.000000340 -0.000000432 -0.000000253 22 6 -0.000000279 -0.000000313 -0.000000147 23 6 -0.000000065 -0.000000033 0.000000107 24 6 0.000000042 0.000000154 0.000000262 25 6 0.000000073 0.000000003 0.000000074 26 6 0.000000125 0.000000184 -0.000000075 27 6 0.000000398 0.000000426 0.000000335 28 6 0.000000534 0.000000576 0.000000261 29 6 0.000000351 0.000000454 0.000000140 30 6 0.000000214 0.000000046 0.000000135 31 6 0.000000030 -0.000000031 -0.000000125 32 1 -0.000000686 0.000000813 0.000000911 33 1 -0.000000351 0.000000207 0.000000587 34 1 0.000000194 0.000000067 0.000000091 35 1 0.000000283 -0.000000581 -0.000000356 36 1 -0.000000235 -0.000000944 -0.000000692 37 1 -0.000000470 -0.000000666 -0.000000381 38 1 -0.000000552 -0.000000390 -0.000000178 39 1 0.000000208 0.000000427 0.000000250 40 1 0.000000282 0.000000162 -0.000000051 41 1 0.000000531 0.000000568 0.000000301 42 1 0.000000605 0.000000474 0.000000179 43 1 0.000000284 -0.000000127 -0.000000124 44 1 -0.000000385 -0.000000327 -0.000000009 45 1 -0.000000446 -0.000000164 -0.000000034 46 1 0.000000791 -0.000000063 -0.000000279 47 1 0.000000797 -0.000000460 -0.000000614 48 1 0.000000792 -0.000000169 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001124 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000071 Search for a local minimum. Step number 141 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 DE= 1.46D-11 DEPred=-3.82D-12 R=-3.81D+00 Trust test=-3.81D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00006 0.00015 0.00198 0.00306 Eigenvalues --- 0.00379 0.00480 0.00735 0.00842 0.01022 Eigenvalues --- 0.01266 0.01361 0.01573 0.01759 0.01839 Eigenvalues --- 0.01873 0.01960 0.02043 0.02096 0.02109 Eigenvalues --- 0.02139 0.02178 0.02201 0.02206 0.02228 Eigenvalues --- 0.02236 0.02251 0.02290 0.02330 0.02346 Eigenvalues --- 0.02483 0.02674 0.03011 0.03189 0.03833 Eigenvalues --- 0.04004 0.04292 0.04590 0.05006 0.05110 Eigenvalues --- 0.05488 0.05533 0.05621 0.05918 0.06476 Eigenvalues --- 0.06749 0.07357 0.07883 0.08551 0.09792 Eigenvalues --- 0.11383 0.12269 0.12731 0.13023 0.13650 Eigenvalues --- 0.14469 0.14620 0.15056 0.15171 0.15363 Eigenvalues --- 0.15741 0.15794 0.15846 0.15967 0.16419 Eigenvalues --- 0.16861 0.17333 0.18088 0.18621 0.19056 Eigenvalues --- 0.20326 0.20728 0.21324 0.21883 0.22095 Eigenvalues --- 0.22227 0.22357 0.22694 0.23132 0.23288 Eigenvalues --- 0.23801 0.24487 0.24910 0.25159 0.25688 Eigenvalues --- 0.26522 0.27780 0.29330 0.29595 0.30253 Eigenvalues --- 0.30782 0.31579 0.32158 0.32661 0.33391 Eigenvalues --- 0.33582 0.33966 0.34348 0.34593 0.34704 Eigenvalues --- 0.35008 0.35161 0.35387 0.35473 0.35676 Eigenvalues --- 0.35767 0.35820 0.36056 0.36590 0.37287 Eigenvalues --- 0.37704 0.38126 0.38774 0.39427 0.40421 Eigenvalues --- 0.41541 0.43167 0.43931 0.44245 0.45208 Eigenvalues --- 0.45426 0.46055 0.46650 0.47426 0.47835 Eigenvalues --- 0.48225 0.48993 0.49370 0.50138 0.51219 Eigenvalues --- 0.51865 0.52358 0.54687 0.55386 0.58087 Eigenvalues --- 0.64946 1.24125 1.81306 Eigenvalue 1 is 2.35D-06 Eigenvector: D59 D58 D57 D56 D55 1 -0.24160 -0.23436 -0.22686 -0.20936 -0.20212 D66 D54 D62 D64 D61 1 0.19976 -0.19462 -0.17970 0.17313 -0.17246 Eigenvalue 2 is 5.88D-05 Eigenvector: D67 D74 D76 D73 D75 1 0.29407 -0.29326 -0.29090 -0.28873 -0.28637 D63 D65 D68 D7 D18 1 0.25680 0.25156 0.17647 -0.17578 0.16900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.19761481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24200 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 0.00000 0.00000 2.26391 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14883 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 -0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 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0.00000 -0.00001 -0.00001 0.01953 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 -0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02520 D106 3.10742 -0.00000 0.00000 0.00001 0.00001 3.10743 D107 -3.13269 0.00000 0.00000 -0.00001 -0.00001 -3.13271 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00001 0.00001 3.13381 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 -0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.396083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989563 7.932737 6.655222 2 9 0 -2.048454 10.786313 2.831772 3 9 0 2.369584 9.510004 -0.033302 4 8 0 1.063272 8.401901 4.432494 5 7 0 1.116136 11.122880 5.115043 6 7 0 2.082027 10.826881 6.007302 7 7 0 2.796571 12.409300 4.554779 8 7 0 -0.504004 7.371631 6.474173 9 7 0 3.790309 4.335298 11.992526 10 6 0 3.063873 11.625508 5.630498 11 6 0 1.562580 12.059166 4.254224 12 6 0 -0.124557 10.393535 5.118204 13 6 0 -0.076251 9.167899 4.167964 14 6 0 -1.366534 8.305747 4.350772 15 6 0 -1.345515 7.084253 3.427086 16 6 0 -1.491299 7.859283 5.778589 17 6 0 -2.204430 7.262096 8.025285 18 6 0 -0.879859 7.033851 7.754598 19 6 0 3.001835 4.797913 11.275729 20 6 0 0.115782 6.469311 8.673839 21 6 0 -0.119562 6.404936 10.053562 22 6 0 0.820875 5.856366 10.908789 23 6 0 2.028320 5.364693 10.395337 24 6 0 2.278102 5.434408 9.019388 25 6 0 1.328996 5.981822 8.171413 26 6 0 0.036611 9.654010 2.730901 27 6 0 1.163767 9.344251 1.971479 28 6 0 1.277959 9.821915 0.674979 29 6 0 0.301312 10.612494 0.088997 30 6 0 -0.827803 10.929787 0.836424 31 6 0 -0.939398 10.449636 2.130133 32 1 0 4.007895 11.647288 6.157390 33 1 0 0.960222 12.445470 3.443338 34 1 0 0.944304 8.018646 5.319635 35 1 0 -2.230672 8.930540 4.106704 36 1 0 -2.751784 7.052659 8.932929 37 1 0 -1.038878 6.806111 10.468501 38 1 0 0.634301 5.812670 11.976557 39 1 0 3.215022 5.056841 8.623763 40 1 0 1.516978 6.032243 7.104686 41 1 0 1.949475 8.739787 2.406835 42 1 0 0.429792 10.968659 -0.926772 43 1 0 -1.624428 11.544329 0.431876 44 1 0 -0.941898 11.060929 4.837148 45 1 0 -0.279911 10.058450 6.145532 46 1 0 -0.449758 6.490520 3.621344 47 1 0 -2.227553 6.459934 3.592048 48 1 0 -1.333149 7.398108 2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862855 0.000000 3 F 8.714619 5.418179 0.000000 4 O 4.646085 4.234450 4.783061 0.000000 5 N 5.422724 3.916789 5.538768 2.805778 0.000000 6 N 5.875108 5.210231 6.189163 3.065682 1.347845 7 N 7.611231 5.392319 5.444146 4.367897 2.189208 8 N 2.554530 5.226133 7.428148 2.772411 4.306270 9 N 9.348532 12.634325 13.168773 9.007113 10.026079 10 C 7.164545 5.888378 6.085723 3.978600 2.076537 11 C 6.596530 4.084494 5.052956 3.695493 1.347943 12 C 4.077525 3.013872 5.791319 2.418210 1.439193 13 C 4.024856 2.879975 4.873375 1.398299 2.478043 14 C 2.843211 2.987571 5.884634 2.433080 3.831971 15 C 3.720709 3.814940 5.626768 2.923918 5.021895 16 C 1.737434 4.190663 7.170033 2.938067 4.229667 17 C 1.715595 6.278297 9.534963 4.988504 5.865264 18 C 2.543123 6.299270 8.794407 4.084568 5.260362 19 C 8.189814 11.518106 12.267751 7.973495 9.028573 20 C 3.982411 7.579589 9.494195 4.756222 5.943185 21 C 4.703169 8.664372 10.843529 6.081395 6.940815 22 C 6.076479 9.888156 11.639456 6.962823 7.835231 23 C 6.764796 10.159802 11.227492 6.761024 7.865768 24 C 6.291202 9.254651 9.928245 5.596555 6.996627 25 C 4.975425 7.937384 8.991564 4.461715 5.984746 26 C 5.246028 2.374822 3.619988 2.348878 3.001181 27 C 6.417162 3.624639 2.345339 2.637180 3.612172 28 C 7.585778 4.080053 1.338132 4.022617 4.629564 29 C 7.818329 3.615857 2.346954 4.932877 5.117184 30 C 6.893035 2.343498 3.604926 4.785195 4.703484 31 C 5.569057 1.354863 4.063585 3.674884 3.686213 32 H 7.937893 6.962785 6.751053 4.709417 3.118295 33 H 6.803070 3.489835 4.763432 4.164072 2.137323 34 H 4.155296 4.775568 5.736681 0.973683 3.115711 35 H 2.840153 2.258883 6.215930 3.351964 4.126043 36 H 2.453370 7.187417 10.614153 6.052191 6.789975 37 H 4.428945 8.670691 11.367345 6.587789 7.206810 38 H 6.778177 10.749949 12.685353 7.987554 8.689699 39 H 7.116376 9.699391 9.771908 5.778078 7.315276 40 H 4.911497 7.319241 7.985777 3.600242 5.480324 41 H 6.564619 4.511349 2.593066 2.236698 3.702428 42 H 8.854120 4.505729 2.586263 5.975891 6.082629 43 H 7.323744 2.552231 4.506330 5.753566 5.442459 44 H 4.157392 2.306819 6.090367 3.354829 2.077635 45 H 3.481473 3.826034 6.745265 2.735469 2.035649 46 H 4.211296 4.651138 5.515652 2.569164 5.112917 47 H 3.483222 4.396322 6.601497 3.912430 5.936568 48 H 4.615724 3.492200 4.898528 3.310911 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263724 0.000000 8 N 4.340999 6.321074 0.000000 9 N 8.993430 11.022573 7.623166 0.000000 10 C 1.320533 1.357554 5.615781 9.703107 0.000000 11 C 2.204911 1.317445 5.583182 11.158057 2.082323 12 C 2.418119 3.593571 3.333847 9.964172 3.456340 13 C 3.285353 4.348496 2.954345 9.976377 4.247261 14 C 4.581788 5.849121 2.474948 10.037625 5.682166 15 C 5.693226 6.839934 3.174187 10.358582 6.702292 16 C 4.650549 6.370730 1.302457 8.884080 5.912357 17 C 5.929052 7.971708 2.304212 7.761575 7.247716 18 C 5.119852 7.256062 1.376536 6.859497 6.414681 19 C 8.059208 10.156108 6.478416 1.161681 8.859376 20 C 5.474025 7.709524 2.456999 5.391646 6.673794 21 C 6.385359 8.648285 3.727508 4.830122 7.546663 22 C 7.093737 9.339046 4.870026 3.507944 8.134765 23 C 7.006656 9.183072 5.080944 2.591384 7.935607 24 C 6.179796 8.297630 4.239230 3.512031 7.101530 25 C 5.359573 7.519727 2.858685 4.834254 6.427848 26 C 4.036602 4.305291 4.417421 11.320630 4.632362 27 C 4.396505 4.328281 5.191045 11.506943 4.712001 28 C 5.485448 4.904446 6.542930 12.825823 5.567728 29 C 6.184112 5.421996 7.205706 13.902169 6.274247 30 C 5.934280 5.399186 6.674544 13.757648 6.213881 31 C 4.929885 4.865867 5.341757 12.530845 5.446229 32 H 2.098705 2.148565 6.224052 9.357423 1.081327 33 H 3.232984 2.146808 6.088823 12.119113 3.143461 34 H 3.107005 4.826360 1.961933 8.135986 4.195076 35 H 5.080133 6.129904 3.319109 10.934105 6.133270 36 H 6.794834 8.868260 3.346601 7.716487 8.101781 37 H 6.768230 9.004361 4.069467 5.634592 7.966519 38 H 7.929075 10.162369 5.831151 3.484720 8.942280 39 H 6.436062 8.413702 4.879564 3.492871 7.220101 40 H 4.950968 6.986147 2.505170 5.651428 5.987548 41 H 4.163759 4.335500 4.943142 10.708579 4.467803 42 H 7.129611 6.142026 8.281580 14.906469 7.097015 43 H 6.733343 6.106696 7.428062 14.660769 7.000887 44 H 3.250871 3.984218 4.059867 10.900795 4.122421 45 H 2.487638 4.185897 2.716103 9.138298 3.728514 46 H 5.559384 6.814831 2.986291 9.628076 6.538379 47 H 6.593645 7.846249 3.479721 10.549729 7.670568 48 H 6.047760 6.848008 4.177126 11.314878 6.911499 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324549 1.551603 0.000000 14 C 4.762056 2.547610 1.562547 0.000000 15 C 5.821591 3.911772 2.549806 1.531563 0.000000 16 C 5.411920 2.954069 2.511762 1.501185 2.480219 17 C 7.170993 4.752147 4.800016 3.910668 4.681110 18 C 6.593323 4.336880 4.250163 3.666143 4.352784 19 C 10.202881 8.888219 8.893353 8.907446 9.258942 20 C 7.271361 5.300928 5.255679 4.925309 5.481055 21 C 8.272377 6.345605 6.502008 6.139205 6.773080 22 C 9.127326 7.416915 7.563717 7.334291 7.885229 23 C 9.096490 7.600807 7.594325 7.530711 7.930711 24 C 8.191836 6.751663 6.558830 6.582093 6.864869 25 C 7.234157 5.558607 5.305979 5.221476 5.556707 26 C 3.230150 2.504414 1.521247 2.531919 2.999766 27 C 3.569417 3.558462 2.528496 3.625183 3.677347 28 C 4.230519 4.694256 3.802968 4.775307 4.685243 29 C 4.586150 5.051953 4.343660 5.124989 5.128681 30 C 4.320970 4.372157 3.842947 4.418875 4.665586 31 C 3.655440 3.097690 2.557465 3.116078 3.629438 32 H 3.125900 4.441731 5.175465 6.581357 7.545519 33 H 1.081482 2.862230 3.513094 4.834722 5.836038 34 H 4.224117 2.612113 1.920590 2.522122 3.114178 35 H 4.919230 2.756666 2.168322 1.093923 2.157349 36 H 8.097476 5.711032 5.859830 4.948263 5.682683 37 H 8.542798 6.506249 6.797166 6.307367 7.053574 38 H 9.975712 8.282342 8.528574 8.268699 8.867358 39 H 8.417599 7.205694 6.898363 7.057230 7.205161 40 H 6.667159 5.065730 4.582037 4.589936 4.777587 41 H 3.818482 3.793153 2.718165 3.868230 3.826051 42 H 5.414345 6.097524 5.427259 6.178216 6.098885 43 H 5.003241 5.053277 4.690695 5.090448 5.379717 44 H 2.758385 1.091995 2.186484 2.829824 4.238529 45 H 3.312806 1.091705 2.178379 2.733840 4.167890 46 H 5.954818 4.192835 2.758018 2.160461 1.092079 47 H 6.793745 4.714335 3.506116 2.173486 1.093150 48 H 5.798490 4.234343 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731675 6.613832 5.697836 0.000000 20 C 3.591268 2.536240 1.467996 4.229977 0.000000 21 C 4.719342 3.032376 2.501764 3.717436 1.401130 22 C 5.973005 4.409438 3.771988 2.451847 2.422367 23 C 6.318629 5.208979 4.268150 1.429706 2.800275 24 C 5.530930 4.941839 3.759073 2.453567 2.421994 25 C 4.147834 3.761057 2.481842 3.719787 1.400702 26 C 3.852786 6.226879 5.739572 10.265882 6.742929 27 C 4.873253 7.233857 6.554298 10.517451 7.367848 28 C 6.129237 8.526822 7.908886 11.856991 8.750563 29 C 6.570014 8.971543 8.541855 12.893609 9.534144 30 C 5.856041 8.186988 7.939909 12.698232 9.067043 31 C 4.508409 6.820083 6.580710 11.450643 7.731526 32 H 6.688319 7.830193 6.908330 8.609500 6.949281 33 H 5.700567 7.607669 7.159503 11.135514 7.986595 34 H 2.483586 4.219885 3.197880 7.076836 3.786498 35 H 2.118835 4.259069 4.327730 9.790437 5.694051 36 H 3.491321 1.080406 2.211994 6.608837 2.937747 37 H 4.827954 2.745130 2.728081 4.583867 2.160437 38 H 6.864518 5.076592 4.648538 2.669477 3.407049 39 H 6.172370 5.881478 4.629478 2.673092 3.406298 40 H 3.761162 4.026030 2.677766 4.596299 2.148632 41 H 4.897238 7.141812 6.286010 9.762332 6.913236 42 H 7.636797 10.040769 9.621023 13.913825 10.607283 43 H 6.494969 8.736920 8.632557 13.583283 9.834332 44 H 3.382113 5.117551 4.973200 9.809879 6.076334 45 H 2.537409 3.880314 3.478107 8.047485 4.408041 46 H 2.758990 4.803009 4.190940 8.565513 5.084092 47 H 2.698371 4.505284 4.412763 9.441809 5.596061 48 H 3.433131 5.713495 5.405715 10.231453 6.524669 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401178 0.000000 24 C 2.785719 2.423096 1.400174 0.000000 25 C 2.412433 2.786962 2.411585 1.385470 0.000000 26 C 8.012630 9.050692 9.006039 7.897746 6.689872 27 C 8.695204 9.599919 9.356588 8.136440 7.054957 28 C 10.079019 10.984779 10.719852 9.480488 8.422911 29 C 10.824659 11.830410 11.693700 10.510574 9.371484 30 C 10.292304 11.397819 11.423683 10.334735 9.106931 31 C 8.933782 10.062878 10.147788 9.108604 7.848824 32 H 7.726468 8.140496 7.832618 7.055714 6.582575 33 H 9.019370 9.958347 9.980407 9.054509 8.016822 34 H 5.113309 5.994108 5.829348 4.705898 3.525517 35 H 6.797101 8.064170 8.390541 7.529040 6.155325 36 H 2.933250 4.254296 5.276103 5.284502 4.287116 37 H 1.085476 2.134140 3.389800 3.870899 3.400426 38 H 2.148720 1.084826 2.155047 3.404410 3.871736 39 H 3.870547 3.404780 2.154417 1.084848 2.148791 40 H 3.393086 3.871265 3.396392 2.145414 1.084336 41 H 8.258624 9.048264 8.672580 7.399959 6.420414 42 H 11.903658 12.898410 12.733808 11.531274 10.414128 43 H 11.011577 12.169558 12.280107 11.238605 9.978207 44 H 7.040275 8.188997 8.494867 7.714744 6.486263 45 H 5.352249 6.446538 6.739445 6.015334 4.828215 46 H 6.441256 7.424521 7.300366 6.139664 4.911808 47 H 6.796897 7.949334 8.099182 7.128019 5.817921 48 H 7.831914 8.930439 8.926133 7.808674 6.529198 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407477 1.386403 0.000000 29 C 2.822838 2.428169 1.386445 0.000000 30 C 2.442102 2.787225 2.384886 1.390763 0.000000 31 C 1.395184 2.381249 2.725468 2.394184 1.384442 32 H 5.611157 5.560117 6.390725 7.185747 7.225750 33 H 3.025372 3.438802 3.827246 3.878862 3.505757 34 H 3.193724 3.607707 4.993589 5.873761 5.631545 35 H 2.748967 4.031447 4.988164 5.038044 4.081638 36 H 7.280613 8.309315 9.596944 10.010442 9.180807 37 H 8.314907 9.137461 10.505992 11.136372 10.479798 38 H 10.029720 10.623276 12.008913 12.824324 12.346060 39 H 8.121704 8.175721 9.467909 10.592319 10.558341 40 H 5.868448 6.119149 7.467254 8.466194 8.293073 41 H 2.144731 1.082705 2.149711 3.405268 3.869828 42 H 3.906592 3.402539 2.144765 1.084042 2.166083 43 H 3.408500 3.871014 3.383735 2.166647 1.084404 44 H 2.715360 3.948781 4.877148 4.928652 4.004499 45 H 3.453037 4.474037 5.692965 6.109534 5.407961 46 H 3.322215 3.670055 4.771191 5.480169 5.254122 47 H 4.008757 4.737782 5.665758 5.992519 5.434368 48 H 2.662385 3.192046 3.949770 4.272422 3.887356 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052281 4.158303 0.000000 34 H 4.430686 4.822289 4.808068 0.000000 35 H 2.807469 7.106741 4.793391 3.518981 0.000000 36 H 7.816791 8.631772 8.543828 5.258335 5.204847 37 H 9.100196 8.215388 9.227767 5.649254 6.812197 38 H 10.996820 8.904303 10.812774 7.019760 8.936653 39 H 9.407905 7.081358 9.301223 4.984546 8.066284 40 H 7.091779 6.215366 7.405737 2.731329 5.606505 41 H 3.368343 5.172748 3.973040 3.164620 4.516589 42 H 3.389503 7.965470 4.643295 6.927114 6.047138 43 H 2.133470 8.032134 4.069567 6.551261 4.550142 44 H 2.775179 5.156288 2.734543 3.611930 2.594811 45 H 4.087956 4.572727 3.812827 2.518255 3.038827 46 H 4.258880 7.272858 6.122186 2.676336 3.059563 47 H 4.440075 8.507081 6.783116 3.933804 2.523642 48 H 3.086977 7.800581 5.644960 3.769859 2.476799 36 37 38 39 40 36 H 0.000000 37 H 2.313615 0.000000 38 H 4.718773 2.461846 0.000000 39 H 6.299337 4.955671 4.297979 0.000000 40 H 4.754582 4.294942 4.956052 2.478378 0.000000 41 H 8.218159 8.812481 10.093427 7.335931 5.439454 42 H 11.075702 12.220313 13.896832 11.572372 9.489705 43 H 9.680595 11.114289 13.085619 11.515849 9.207493 44 H 6.009769 7.058684 8.999988 8.226026 6.039494 45 H 4.786910 5.462765 7.270714 6.585762 4.512109 46 H 5.816206 6.879696 8.452470 6.364766 4.026381 47 H 5.399180 6.987016 8.883082 7.543768 5.151995 48 H 6.713377 8.115223 9.923384 8.071482 5.684109 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953656 2.529257 0.000000 44 H 4.433301 5.925607 4.483965 0.000000 45 H 4.548284 7.165866 6.054868 1.776249 0.000000 46 H 3.505789 6.443035 6.090447 4.754894 4.373842 47 H 4.904083 6.914464 6.016770 4.936835 4.823163 48 H 3.546327 5.176215 4.590442 4.427830 4.729066 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735359 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088999492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714845489 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000090 0.000011 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000526 -0.000000257 -0.000001665 2 9 -0.000000162 0.000000580 -0.000000367 3 9 0.000000525 0.000001084 0.000000484 4 8 -0.000000466 -0.000000318 0.000001800 5 7 -0.000000179 -0.000001142 0.000000730 6 7 -0.000001581 0.000000891 0.000001021 7 7 -0.000000039 0.000002826 -0.000000118 8 7 -0.000001035 0.000000006 -0.000000259 9 7 -0.000000441 0.000000076 0.000000072 10 6 -0.000001137 -0.000000675 -0.000000312 11 6 -0.000000037 0.000000418 0.000001730 12 6 -0.000001074 -0.000001085 0.000000904 13 6 0.000000925 0.000000989 -0.000000888 14 6 -0.000000333 -0.000000808 0.000001092 15 6 0.000000870 -0.000000481 -0.000000683 16 6 0.000000601 -0.000001079 0.000000224 17 6 -0.000000433 -0.000000909 -0.000001329 18 6 0.000002502 -0.000000865 0.000000487 19 6 0.000001500 0.000000050 0.000001884 20 6 -0.000000041 -0.000000063 -0.000001383 21 6 -0.000000705 -0.000000413 -0.000000725 22 6 -0.000000971 0.000000048 0.000000485 23 6 -0.000000541 -0.000000287 -0.000001108 24 6 -0.000000305 0.000000329 -0.000000870 25 6 -0.000000526 0.000000269 -0.000000221 26 6 0.000001672 -0.000000162 -0.000001240 27 6 0.000000297 0.000000888 0.000000206 28 6 0.000000108 0.000000241 0.000001007 29 6 0.000001254 0.000000234 0.000000252 30 6 0.000000077 0.000000389 -0.000000443 31 6 -0.000000151 -0.000001043 0.000000056 32 1 -0.000000787 0.000000854 0.000000695 33 1 -0.000000273 0.000000132 0.000000240 34 1 0.000000554 0.000000376 -0.000000469 35 1 0.000000623 -0.000000587 -0.000000433 36 1 -0.000001048 -0.000001240 0.000000652 37 1 -0.000000533 -0.000000495 -0.000000155 38 1 -0.000000505 -0.000000426 0.000000314 39 1 0.000000443 0.000000394 0.000000435 40 1 0.000000149 0.000000172 0.000000613 41 1 -0.000000070 0.000001107 -0.000000219 42 1 0.000000605 0.000000602 0.000000002 43 1 -0.000000076 0.000000168 -0.000000440 44 1 -0.000000072 -0.000000382 -0.000000461 45 1 -0.000000648 -0.000000074 -0.000000414 46 1 0.000000459 0.000000277 -0.000000266 47 1 0.000000800 -0.000000455 -0.000000600 48 1 0.000000736 -0.000000157 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002826 RMS 0.000000777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002031 RMS 0.000000421 Search for a local minimum. Step number 142 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= 8.91D-11 DEPred=-4.40D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00003 0.00041 0.00203 0.00284 0.00342 Eigenvalues --- 0.00475 0.00636 0.00830 0.00930 0.01158 Eigenvalues --- 0.01423 0.01505 0.01713 0.01753 0.01828 Eigenvalues --- 0.01873 0.02023 0.02099 0.02111 0.02127 Eigenvalues --- 0.02150 0.02171 0.02181 0.02210 0.02234 Eigenvalues --- 0.02240 0.02271 0.02329 0.02365 0.02381 Eigenvalues --- 0.02602 0.03002 0.03501 0.03820 0.04162 Eigenvalues --- 0.04484 0.04679 0.04842 0.05029 0.05372 Eigenvalues --- 0.05452 0.05547 0.05629 0.06311 0.06744 Eigenvalues --- 0.06872 0.07495 0.08261 0.08763 0.10549 Eigenvalues --- 0.11484 0.11836 0.12432 0.13241 0.14222 Eigenvalues --- 0.14373 0.15031 0.15219 0.15316 0.15600 Eigenvalues --- 0.15823 0.15826 0.15961 0.16186 0.17047 Eigenvalues --- 0.17394 0.18325 0.18674 0.19132 0.20002 Eigenvalues --- 0.20422 0.21253 0.21684 0.22055 0.22202 Eigenvalues --- 0.22484 0.22649 0.23004 0.23312 0.23791 Eigenvalues --- 0.24353 0.24476 0.24966 0.25554 0.26246 Eigenvalues --- 0.27672 0.27848 0.28354 0.29571 0.29800 Eigenvalues --- 0.30770 0.31802 0.32954 0.33176 0.33690 Eigenvalues --- 0.33909 0.33998 0.34305 0.34561 0.34851 Eigenvalues --- 0.35160 0.35345 0.35430 0.35458 0.35628 Eigenvalues --- 0.35936 0.36223 0.36613 0.36799 0.37200 Eigenvalues --- 0.38128 0.39067 0.39163 0.40356 0.41069 Eigenvalues --- 0.42137 0.42604 0.43112 0.44603 0.45059 Eigenvalues --- 0.45725 0.46081 0.46460 0.46962 0.47457 Eigenvalues --- 0.48066 0.48344 0.49154 0.49977 0.50766 Eigenvalues --- 0.52245 0.52857 0.54449 0.56882 0.58979 Eigenvalues --- 0.61406 0.65870 1.24173 Eigenvalue 1 is 3.48D-05 Eigenvector: D67 D65 D63 D7 A84 1 0.35884 0.34312 0.33873 -0.19083 0.17624 A85 D68 D5 D6 D27 1 0.16772 0.14977 -0.14926 -0.14427 0.14277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.54708544D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.86194. Iteration 1 RMS(Cart)= 0.00022726 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00001 -0.00001 3.28326 R2 3.24200 0.00000 0.00000 0.00004 0.00004 3.24204 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00002 -0.00002 2.52869 R5 2.64240 0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 -0.00000 -0.00000 -0.00001 -0.00001 1.83998 R7 2.54706 -0.00000 -0.00000 0.00003 0.00003 2.54709 R8 2.54724 0.00000 0.00000 0.00003 0.00003 2.54728 R9 2.71968 0.00000 0.00000 -0.00004 -0.00003 2.71965 R10 2.49545 0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56540 0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00001 -0.00001 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00004 -0.00004 2.60124 R15 2.19526 -0.00000 -0.00000 0.00001 0.00001 2.19527 R16 2.04341 -0.00000 0.00000 -0.00002 -0.00002 2.04340 R17 2.04370 -0.00000 -0.00000 0.00004 0.00004 2.04374 R18 2.93210 -0.00000 -0.00000 0.00002 0.00001 2.93212 R19 2.06357 -0.00000 -0.00000 0.00001 0.00001 2.06358 R20 2.06302 -0.00000 -0.00000 -0.00002 -0.00002 2.06300 R21 2.95279 0.00000 0.00000 -0.00001 -0.00000 2.95278 R22 2.87474 0.00000 0.00000 -0.00001 -0.00001 2.87473 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00006 -0.00006 2.83677 R25 2.06722 -0.00000 -0.00000 -0.00003 -0.00003 2.06719 R26 2.06373 -0.00000 -0.00000 -0.00002 -0.00002 2.06371 R27 2.06575 0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00003 -0.00003 2.06533 R29 2.59096 0.00000 0.00000 -0.00002 -0.00002 2.59094 R30 2.04167 0.00000 0.00000 0.00003 0.00003 2.04170 R31 2.77411 -0.00000 -0.00000 -0.00005 -0.00005 2.77406 R32 2.70175 0.00000 0.00001 -0.00001 -0.00000 2.70175 R33 2.64775 0.00000 0.00000 -0.00003 -0.00003 2.64772 R34 2.64694 -0.00000 -0.00000 -0.00003 -0.00003 2.64691 R35 2.61627 0.00000 0.00000 -0.00003 -0.00003 2.61625 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64785 R38 2.05002 0.00000 0.00000 -0.00001 -0.00001 2.05001 R39 2.64595 0.00000 0.00000 0.00002 0.00002 2.64596 R40 2.61816 -0.00000 -0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00001 -0.00001 2.04909 R43 2.63422 -0.00000 -0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 0.00000 0.00000 0.00001 0.00001 2.63653 R45 2.61992 -0.00000 -0.00000 -0.00001 -0.00002 2.61991 R46 2.04602 -0.00000 -0.00000 -0.00003 -0.00003 2.04599 R47 2.62000 -0.00000 -0.00000 -0.00001 -0.00001 2.61999 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00002 -0.00002 1.56254 A2 1.86337 0.00000 0.00000 0.00008 0.00008 1.86345 A3 1.91554 -0.00000 -0.00000 0.00002 0.00002 1.91555 A4 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A5 2.26391 -0.00000 -0.00000 -0.00001 -0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00004 -0.00004 1.78347 A7 1.78417 -0.00000 -0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 0.00000 0.00000 0.00002 0.00002 1.96242 A9 2.01404 0.00000 0.00000 0.00004 0.00005 2.01409 A10 2.12029 -0.00000 0.00000 -0.00004 -0.00004 2.12025 A11 2.14883 -0.00000 -0.00000 -0.00001 -0.00001 2.14882 A12 1.92745 0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 -0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00001 0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 0.00002 0.00002 1.95211 A16 1.91236 -0.00000 -0.00000 0.00000 -0.00000 1.91236 A17 1.85489 0.00000 0.00001 -0.00007 -0.00006 1.85483 A18 1.92671 -0.00000 -0.00000 -0.00001 -0.00002 1.92670 A19 1.91589 -0.00000 0.00000 0.00006 0.00007 1.91596 A20 1.89999 0.00000 0.00000 -0.00001 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92682 -0.00000 -0.00000 -0.00001 -0.00001 1.92681 A23 1.86847 0.00000 0.00000 -0.00004 -0.00003 1.86844 A24 1.91610 -0.00000 -0.00000 0.00001 0.00000 1.91611 A25 1.90544 -0.00000 -0.00000 0.00006 0.00006 1.90549 A26 1.92634 0.00000 0.00000 -0.00002 -0.00001 1.92632 A27 1.93710 -0.00000 -0.00000 0.00004 0.00004 1.93713 A28 1.92197 0.00000 0.00000 -0.00003 -0.00003 1.92194 A29 1.88711 -0.00000 -0.00000 0.00003 0.00003 1.88714 A30 1.91513 0.00000 0.00000 -0.00004 -0.00004 1.91509 A31 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 -0.00002 -0.00002 1.91512 A34 1.93201 0.00000 0.00000 0.00003 0.00003 1.93204 A35 1.92707 0.00000 -0.00000 -0.00003 -0.00003 1.92704 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00002 0.00002 1.89361 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14004 -0.00000 -0.00000 0.00001 0.00000 2.14004 A41 2.16073 0.00000 0.00000 -0.00001 -0.00001 2.16072 A42 1.92787 -0.00000 -0.00000 0.00001 0.00001 1.92788 A43 2.11159 0.00000 0.00000 -0.00001 -0.00001 2.11159 A44 2.24339 0.00000 -0.00000 0.00000 0.00000 2.24340 A45 1.98950 -0.00000 -0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 -0.00000 0.00000 0.00004 0.00004 2.08481 A47 2.20883 0.00000 0.00000 -0.00003 -0.00003 2.20881 A48 2.11808 0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 -0.00000 -0.00002 -0.00003 2.09054 A50 2.07454 0.00000 0.00000 0.00003 0.00003 2.07457 A51 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10878 A52 2.09636 0.00000 -0.00000 0.00001 0.00001 2.09636 A53 2.07784 -0.00000 0.00000 -0.00001 -0.00001 2.07783 A54 2.09212 -0.00000 -0.00000 -0.00003 -0.00003 2.09209 A55 2.10267 0.00000 0.00000 0.00004 0.00004 2.10271 A56 2.08835 0.00000 -0.00000 -0.00001 -0.00002 2.08833 A57 2.09466 0.00000 -0.00000 -0.00002 -0.00002 2.09464 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00003 0.00003 2.09022 A60 2.09315 0.00000 0.00000 -0.00003 -0.00003 2.09312 A61 2.08876 -0.00000 -0.00000 -0.00003 -0.00003 2.08873 A62 2.10127 0.00000 0.00000 0.00006 0.00006 2.10133 A63 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 0.00002 0.00002 2.07929 A65 2.09638 -0.00000 0.00000 -0.00002 -0.00002 2.09637 A66 2.09859 0.00000 0.00000 -0.00005 -0.00005 2.09854 A67 2.13779 0.00000 0.00000 0.00004 0.00004 2.13783 A68 2.04630 -0.00000 -0.00000 0.00001 0.00001 2.04631 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00001 2.10435 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00001 0.00001 2.06560 A76 2.09427 0.00000 0.00000 -0.00001 -0.00001 2.09426 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00001 2.07824 A81 2.08444 0.00000 0.00000 0.00003 0.00003 2.08447 A82 2.05299 -0.00000 -0.00000 -0.00002 -0.00002 2.05297 A83 2.14572 0.00000 0.00000 -0.00001 -0.00001 2.14571 A84 3.13963 0.00000 0.00000 -0.00020 -0.00020 3.13943 A85 3.14456 0.00000 0.00001 -0.00019 -0.00018 3.14438 D1 -0.00055 -0.00000 -0.00000 -0.00009 -0.00009 -0.00064 D2 3.13027 0.00000 -0.00000 0.00014 0.00013 3.13041 D3 0.00784 0.00000 0.00000 0.00010 0.00010 0.00794 D4 -3.10852 -0.00000 0.00000 -0.00005 -0.00005 -3.10857 D5 1.17173 -0.00000 -0.00003 0.00016 0.00013 1.17186 D6 -0.94567 0.00000 -0.00003 0.00016 0.00013 -0.94553 D7 -3.04302 -0.00000 -0.00003 0.00021 0.00018 -3.04284 D8 0.00975 -0.00000 -0.00001 -0.00001 -0.00002 0.00974 D9 3.06966 -0.00000 -0.00000 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0.00408 0.00000 0.00000 -0.00001 -0.00001 0.00407 D101 -3.10975 0.00000 0.00001 0.00016 0.00017 -3.10958 D102 0.01953 0.00000 0.00001 0.00009 0.00010 0.01963 D103 -0.00143 0.00000 -0.00000 0.00007 0.00007 -0.00136 D104 3.12784 -0.00000 -0.00000 0.00000 -0.00000 3.12784 D105 -0.02520 0.00000 0.00000 -0.00003 -0.00003 -0.02522 D106 3.10743 -0.00000 -0.00001 -0.00012 -0.00013 3.10730 D107 -3.13271 0.00000 0.00001 0.00006 0.00008 -3.13263 D108 -0.00008 -0.00000 0.00000 -0.00003 -0.00003 -0.00011 D109 -3.14120 -0.00000 -0.00000 -0.00005 -0.00005 -3.14125 D110 0.00206 0.00000 0.00000 -0.00007 -0.00007 0.00199 D111 0.01285 -0.00000 -0.00000 0.00002 0.00002 0.01286 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00001 -3.14099 D114 -0.00160 0.00000 0.00000 -0.00001 -0.00001 -0.00160 D115 -0.00107 -0.00000 -0.00000 0.00002 0.00002 -0.00105 D116 3.13833 -0.00000 -0.00000 0.00001 0.00001 3.13834 D117 -0.00046 0.00000 0.00000 0.00002 0.00002 -0.00044 D118 3.14121 -0.00000 -0.00000 -0.00005 -0.00005 3.14115 D119 -3.13982 0.00000 0.00000 0.00003 0.00003 -3.13979 D120 0.00184 -0.00000 -0.00000 -0.00004 -0.00004 0.00180 D121 3.13381 -0.00000 -0.00001 -0.00011 -0.00012 3.13369 D122 0.00104 0.00000 -0.00000 -0.00002 -0.00002 0.00102 D123 -0.00785 -0.00000 -0.00001 -0.00004 -0.00005 -0.00790 D124 -3.14063 0.00000 0.00000 0.00005 0.00005 -3.14057 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001188 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-1.684175D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989428 7.933049 6.655291 2 9 0 -2.048563 10.786331 2.831626 3 9 0 2.369720 9.510205 -0.033138 4 8 0 1.063242 8.401910 4.432389 5 7 0 1.115958 11.122807 5.115169 6 7 0 2.081799 10.826760 6.007490 7 7 0 2.796449 12.409205 4.554994 8 7 0 -0.503982 7.371536 6.474058 9 7 0 3.790090 4.335140 11.992578 10 6 0 3.063658 11.625387 5.630719 11 6 0 1.562456 12.059126 4.254388 12 6 0 -0.124707 10.393446 5.118207 13 6 0 -0.076336 9.167852 4.167905 14 6 0 -1.366553 8.305601 4.350696 15 6 0 -1.345426 7.084033 3.427108 16 6 0 -1.491284 7.859194 5.778499 17 6 0 -2.204225 7.262413 8.025343 18 6 0 -0.879715 7.034001 7.754561 19 6 0 3.001746 4.797695 11.275588 20 6 0 0.115913 6.469491 8.673789 21 6 0 -0.119351 6.405298 10.053518 22 6 0 0.821013 5.856616 10.908731 23 6 0 2.028314 5.364640 10.395213 24 6 0 2.278047 5.434213 9.019238 25 6 0 1.328988 5.981761 8.171308 26 6 0 0.036496 9.653954 2.730839 27 6 0 1.163701 9.344239 1.971485 28 6 0 1.278020 9.822027 0.675051 29 6 0 0.301416 10.612629 0.089038 30 6 0 -0.827785 10.929841 0.836374 31 6 0 -0.939486 10.449604 2.130043 32 1 0 4.007644 11.647134 6.157660 33 1 0 0.960157 12.445418 3.443424 34 1 0 0.944323 8.018475 5.319454 35 1 0 -2.230743 8.930283 4.106593 36 1 0 -2.751503 7.053228 8.933112 37 1 0 -1.038536 6.806739 10.468490 38 1 0 0.634525 5.813015 11.976513 39 1 0 3.214886 5.056433 8.623621 40 1 0 1.516922 6.032088 7.104575 41 1 0 1.949375 8.739771 2.406860 42 1 0 0.430000 10.968884 -0.926684 43 1 0 -1.624360 11.544438 0.431807 44 1 0 -0.942039 11.060843 4.837119 45 1 0 -0.280092 10.058382 6.145525 46 1 0 -0.449651 6.490379 3.621473 47 1 0 -2.227432 6.459666 3.592048 48 1 0 -1.333021 7.397831 2.380276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862804 0.000000 3 F 8.714527 5.418173 0.000000 4 O 4.645993 4.234529 4.782900 0.000000 5 N 5.422243 3.916884 5.538725 2.805753 0.000000 6 N 5.874568 5.210340 6.189136 3.065665 1.347861 7 N 7.610755 5.392389 5.444011 4.367775 2.189216 8 N 2.554522 5.226267 7.428033 2.772413 4.306136 9 N 9.348445 12.634507 13.168773 9.007262 10.026073 10 C 7.164004 5.888441 6.085624 3.978501 2.076515 11 C 6.596097 4.084571 5.052876 3.695420 1.347961 12 C 4.077108 3.013973 5.791255 2.418220 1.439175 13 C 4.024666 2.880069 4.873311 1.398305 2.478048 14 C 2.843181 2.987764 5.884625 2.433074 3.831961 15 C 3.720851 3.815234 5.626893 2.923879 5.021917 16 C 1.737427 4.190794 7.169959 2.938053 4.229525 17 C 1.715616 6.278290 9.534814 4.988398 5.864756 18 C 2.543141 6.299323 8.794241 4.084493 5.259983 19 C 8.189735 11.518242 12.267620 7.973553 9.028510 20 C 3.982396 7.579640 9.494007 4.756170 5.942829 21 C 4.703117 8.664355 10.843273 6.081289 6.940329 22 C 6.076412 9.888185 11.639232 6.962773 7.834866 23 C 6.764723 10.159898 11.227323 6.761039 7.865605 24 C 6.291161 9.254797 9.928123 5.596620 6.996592 25 C 4.975394 7.937502 8.991438 4.461754 5.984623 26 C 5.245860 2.374849 3.619969 2.348849 3.001299 27 C 6.417007 3.624653 2.345323 2.637068 3.612248 28 C 7.585686 4.080056 1.338123 4.022493 4.629572 29 C 7.818279 3.615849 2.346945 4.932784 5.117202 30 C 6.892986 2.343485 3.604921 4.785158 4.703558 31 C 5.568948 1.354863 4.063579 3.674883 3.686330 32 H 7.937322 6.962840 6.750944 4.709305 3.118262 33 H 6.802704 3.489881 4.763279 4.163969 2.137359 34 H 4.155256 4.775739 5.736485 0.973678 3.115777 35 H 2.840060 2.259125 6.215943 3.351963 4.126111 36 H 2.453398 7.187372 10.614015 6.052084 6.789360 37 H 4.428886 8.670582 11.367019 6.587606 7.206131 38 H 6.778125 10.749967 12.685103 7.987489 8.689287 39 H 7.116372 9.699631 9.771892 5.778254 7.315438 40 H 4.911485 7.319399 7.985706 3.600341 5.480321 41 H 6.564430 4.511357 2.593038 2.236549 3.702484 42 H 8.854102 4.505718 2.586249 5.975786 6.082616 43 H 7.323749 2.552215 4.506324 5.753550 5.442517 44 H 4.157000 2.306893 6.090290 3.354830 2.077619 45 H 3.481006 3.826137 6.745212 2.735559 2.035581 46 H 4.211391 4.651406 5.515830 2.569120 5.112890 47 H 3.483526 4.396620 6.601634 3.912418 5.936584 48 H 4.615831 3.492514 4.898671 3.310803 5.229969 6 7 8 9 10 6 N 0.000000 7 N 2.263758 0.000000 8 N 4.340797 6.320898 0.000000 9 N 8.993367 11.022499 7.623176 0.000000 10 C 1.320533 1.357555 5.615560 9.703023 0.000000 11 C 2.204951 1.317443 5.583063 11.158041 2.082312 12 C 2.418110 3.593555 3.333785 9.964220 3.456301 13 C 3.285361 4.348459 2.954315 9.976465 4.247218 14 C 4.581740 5.849093 2.474909 10.037623 5.682095 15 C 5.693176 6.839935 3.174050 10.358436 6.702225 16 C 4.650356 6.370575 1.302451 8.884067 5.912153 17 C 5.928432 7.971169 2.304175 7.761423 7.247093 18 C 5.119359 7.255633 1.376515 6.859425 6.414181 19 C 8.059081 10.155965 6.478385 1.161687 8.859219 20 C 5.473541 7.709082 2.456984 5.391604 6.673286 21 C 6.384727 8.647691 3.727478 4.830035 7.545995 22 C 7.093242 9.338562 4.870002 3.507853 8.134224 23 C 7.006407 9.182815 5.080907 2.591389 7.935320 24 C 6.179700 8.297513 4.239203 3.512120 7.101400 25 C 5.359369 7.519521 2.858655 4.834303 6.427611 26 C 4.036729 4.305379 4.417378 11.320735 4.632446 27 C 4.396602 4.328326 5.190943 11.507011 4.712055 28 C 5.485476 4.904393 6.542852 12.825866 5.567697 29 C 6.184148 5.421959 7.205681 13.902229 6.274224 30 C 5.934370 5.399234 6.674568 13.757751 6.213924 31 C 4.930011 4.865967 5.341782 12.530967 5.446316 32 H 2.098677 2.148554 6.223794 9.357288 1.081319 33 H 3.233043 2.146827 6.088737 12.119123 3.143473 34 H 3.107042 4.826311 1.961944 8.136088 4.195030 35 H 5.080163 6.129977 3.319079 10.934099 6.133288 36 H 6.794087 8.867591 3.346583 7.716266 8.101020 37 H 6.767391 9.003564 4.069426 5.634472 7.965638 38 H 7.928523 10.161819 5.831140 3.484532 8.941670 39 H 6.436203 8.413803 4.879580 3.492991 7.220215 40 H 4.950915 6.986069 2.505139 5.651504 5.987456 41 H 4.163844 4.335524 4.942988 10.708641 4.467849 42 H 7.129615 6.141938 8.281559 14.906511 7.096949 43 H 6.733418 6.106721 7.428132 14.660888 7.000910 44 H 3.250871 3.984215 4.059858 10.900858 4.122393 45 H 2.487567 4.185841 2.716100 9.138375 3.728431 46 H 5.559273 6.814773 2.986073 9.627869 6.538250 47 H 6.593583 7.846251 3.479622 10.549554 7.670494 48 H 6.047746 6.848050 4.176967 11.314711 6.911468 11 12 13 14 15 11 C 0.000000 12 C 2.523329 0.000000 13 C 3.324542 1.551611 0.000000 14 C 4.762071 2.547617 1.562546 0.000000 15 C 5.821660 3.911801 2.549838 1.531565 0.000000 16 C 5.411809 2.953973 2.511709 1.501152 2.480158 17 C 7.170526 4.751759 4.799838 3.910622 4.681145 18 C 6.592972 4.336620 4.250040 3.666098 4.352728 19 C 10.202803 8.888222 8.893370 8.907389 9.258720 20 C 7.271012 5.300707 5.255579 4.925255 5.480952 21 C 8.271890 6.345286 6.501846 6.139124 6.772979 22 C 9.126947 7.416697 7.563615 7.334221 7.885093 23 C 9.096313 7.600736 7.594297 7.530642 7.930506 24 C 8.191784 6.751686 6.558858 6.582041 6.864647 25 C 7.234025 5.558563 5.305973 5.221422 5.556521 26 C 3.230264 2.504468 1.521244 2.531904 2.999832 27 C 3.569491 3.558467 2.528451 3.625135 3.677376 28 C 4.230504 4.694230 3.802926 4.775320 4.685393 29 C 4.586144 5.051946 4.343643 5.125059 5.128918 30 C 4.321037 4.372200 3.842965 4.418978 4.665843 31 C 3.655560 3.097764 2.557498 3.116157 3.629632 32 H 3.125880 4.441680 5.175409 6.581258 7.545407 33 H 1.081503 2.862239 3.513065 4.834750 5.836131 34 H 4.224135 2.612243 1.920645 2.522119 3.114018 35 H 4.919336 2.756737 2.168334 1.093910 2.157342 36 H 8.096895 5.710571 5.859638 4.948238 5.682788 37 H 8.542118 6.505773 6.796915 6.307264 7.053519 38 H 9.975278 8.282098 8.528459 8.268639 8.867244 39 H 8.417745 7.205868 6.898501 7.057235 7.204954 40 H 6.667145 5.065772 4.582086 4.589895 4.777382 41 H 3.818532 3.793134 2.718094 3.868124 3.825976 42 H 5.414295 6.097502 5.427239 6.178302 6.099157 43 H 5.003281 5.053324 4.690731 5.090601 5.380041 44 H 2.758377 1.091998 2.186482 2.829872 4.238616 45 H 3.312757 1.091694 2.178426 2.733870 4.167910 46 H 5.954838 4.192820 2.758045 2.160441 1.092069 47 H 6.793813 4.714366 3.506152 2.173508 1.093148 48 H 5.798599 4.234383 2.812090 2.169730 1.092923 16 17 18 19 20 16 C 0.000000 17 C 2.431613 0.000000 18 C 2.227057 1.371067 0.000000 19 C 7.731629 6.613703 5.697757 0.000000 20 C 3.591248 2.536188 1.467967 4.229928 0.000000 21 C 4.719301 3.032300 2.501725 3.717404 1.401115 22 C 5.972966 4.409338 3.771936 2.451835 2.422344 23 C 6.318578 5.208860 4.268073 1.429705 2.800228 24 C 5.530893 4.941751 3.759014 2.453571 2.421974 25 C 4.147797 3.760981 2.481785 3.719770 1.400685 26 C 3.852727 6.226722 5.739457 10.265899 6.742830 27 C 4.873157 7.233681 6.554137 10.517406 7.367695 28 C 6.129187 8.526691 7.908752 11.856919 8.750417 29 C 6.570019 8.971462 8.541773 12.893570 9.534042 30 C 5.856082 8.186934 7.939872 12.698256 9.066993 31 C 4.508429 6.819994 6.580662 11.450694 7.731480 32 H 6.688084 7.829517 6.907775 8.609288 6.948703 33 H 5.700490 7.607288 7.159222 11.135463 7.986311 34 H 2.483601 4.219813 3.197819 7.076860 3.786447 35 H 2.118797 4.259002 4.327682 9.790389 5.693994 36 H 3.491320 1.080424 2.212000 6.608668 2.937698 37 H 4.827904 2.745075 2.728055 4.583835 2.160426 38 H 6.864495 5.076515 4.648506 2.669439 3.407038 39 H 6.172376 5.881416 4.629449 2.673070 3.406300 40 H 3.761129 4.025972 2.677719 4.596280 2.148623 41 H 4.897091 7.141592 6.285802 9.762264 6.913043 42 H 7.636817 10.040710 9.620949 13.913767 10.607180 43 H 6.495063 8.736920 8.632569 13.583335 9.834323 44 H 3.382074 5.117221 4.973007 9.809911 6.076168 45 H 2.537345 3.879877 3.477847 8.047536 4.407843 46 H 2.758879 4.802983 4.190811 8.565209 5.083915 47 H 2.698362 4.505447 4.412790 9.441570 5.596021 48 H 3.433048 5.713503 5.405626 10.231202 6.524533 21 22 23 24 25 21 C 0.000000 22 C 1.384459 0.000000 23 C 2.410848 1.401184 0.000000 24 C 2.785724 2.423129 1.400184 0.000000 25 C 2.412424 2.786968 2.411566 1.385463 0.000000 26 C 8.012470 9.050589 9.006008 7.897767 6.689860 27 C 8.694991 9.599757 9.356494 8.136394 7.054884 28 C 10.078806 10.984605 10.719739 9.480423 8.422832 29 C 10.824489 11.830275 11.693623 10.510544 9.371442 30 C 10.292187 11.397742 11.423667 10.334765 9.106943 31 C 8.933672 10.062816 10.147795 9.108659 7.848851 32 H 7.725714 8.139865 7.832263 7.055531 6.582281 33 H 9.018965 9.958036 9.980268 9.054475 8.016718 34 H 5.113228 5.994069 5.829340 4.705914 3.525512 35 H 6.797017 8.064101 8.390478 7.528995 6.155272 36 H 2.933146 4.254153 5.275957 5.284410 4.287050 37 H 1.085476 2.134120 3.389777 3.870902 3.400413 38 H 2.148729 1.084821 2.155040 3.404428 3.871736 39 H 3.870553 3.404798 2.154410 1.084849 2.148821 40 H 3.393073 3.871264 3.396368 2.145391 1.084329 41 H 8.258376 9.048072 8.672458 7.399884 6.420308 42 H 11.903485 12.898265 12.733716 11.531228 10.414078 43 H 11.011500 12.169515 12.280122 11.238665 9.978251 44 H 7.040010 8.188822 8.494830 7.714793 6.486251 45 H 5.351941 6.446348 6.739422 6.015417 4.828226 46 H 6.441083 7.424310 7.300080 6.139356 4.911542 47 H 6.796879 7.949248 8.098982 7.127783 5.817743 48 H 7.831779 8.930272 8.925898 7.808420 6.528981 26 27 28 29 30 26 C 0.000000 27 C 1.393964 0.000000 28 C 2.407467 1.386394 0.000000 29 C 2.822828 2.428159 1.386441 0.000000 30 C 2.442103 2.787225 2.384888 1.390766 0.000000 31 C 1.395190 2.381254 2.725470 2.394184 1.384444 32 H 5.611229 5.560162 6.390686 7.185715 7.225785 33 H 3.025425 3.438800 3.827153 3.878783 3.505770 34 H 3.193723 3.607586 4.993459 5.873689 5.631556 35 H 2.748958 4.031414 4.988197 5.038142 4.081771 36 H 7.280446 8.309140 9.596816 10.010360 9.180740 37 H 8.314659 9.137169 10.505705 11.136126 10.479601 38 H 10.029603 10.623096 12.008718 12.824170 12.345969 39 H 8.121837 8.175792 9.467952 10.592391 10.558472 40 H 5.868486 6.119128 7.467227 8.466202 8.293128 41 H 2.144714 1.082690 2.149688 3.405241 3.869813 42 H 3.906580 3.402524 2.144755 1.084040 2.166084 43 H 3.408507 3.871016 3.383737 2.166649 1.084405 44 H 2.715378 3.948763 4.877103 4.928625 4.004519 45 H 3.453095 4.474053 5.692948 6.109532 5.408003 46 H 3.322314 3.670134 4.771386 5.480433 5.254387 47 H 4.008806 4.737803 5.665910 5.992767 5.434631 48 H 2.662435 3.192058 3.949944 4.272714 3.887672 31 32 33 34 35 31 C 0.000000 32 H 6.490753 0.000000 33 H 3.052358 4.158306 0.000000 34 H 4.430741 4.822208 4.808072 0.000000 35 H 2.807567 7.106732 4.793518 3.519016 0.000000 36 H 7.816682 8.630943 8.543349 5.258265 5.204787 37 H 9.099998 8.214415 9.227189 5.649124 6.812086 38 H 10.996747 8.903590 10.812419 7.019719 8.936597 39 H 9.408064 7.081439 9.301362 4.984643 8.066296 40 H 7.091851 6.215230 7.405728 2.731347 5.606462 41 H 3.368334 5.172788 3.973014 3.164428 4.516501 42 H 3.389502 7.965394 4.643174 6.927026 6.047258 43 H 2.133476 8.032148 4.069562 6.551308 4.550336 44 H 2.775226 5.156252 2.734554 3.612065 2.594939 45 H 4.088025 4.572632 3.812809 2.518493 3.038896 46 H 4.259080 7.272678 6.122234 2.676076 3.059536 47 H 4.440255 8.506960 6.783218 3.933681 2.523631 48 H 3.087200 7.800507 5.645094 3.769650 2.476790 36 37 38 39 40 36 H 0.000000 37 H 2.313524 0.000000 38 H 4.718644 2.461860 0.000000 39 H 6.299267 4.955675 4.297972 0.000000 40 H 4.754547 4.294924 4.956047 2.478404 0.000000 41 H 8.217947 8.812156 10.093215 7.335981 5.439401 42 H 11.075644 12.220067 13.896665 11.572424 9.489703 43 H 9.680579 11.114134 13.085565 11.516003 9.207577 44 H 6.009351 7.058261 8.999789 8.226212 6.039554 45 H 4.786383 5.462274 7.270494 6.585995 4.512214 46 H 5.816256 6.879572 8.452275 6.364473 4.026095 47 H 5.399438 6.987087 8.883029 7.543515 5.151781 48 H 6.713457 8.115129 9.923238 8.071243 5.683874 41 42 43 44 45 41 H 0.000000 42 H 4.288352 0.000000 43 H 4.953642 2.529259 0.000000 44 H 4.433262 5.925569 4.483993 0.000000 45 H 4.548283 7.165848 6.054914 1.776240 0.000000 46 H 3.505763 6.443331 6.090765 4.754932 4.373812 47 H 4.904005 6.914762 6.017119 4.936928 4.823187 48 H 3.546213 5.176548 4.590834 4.427934 4.729090 46 47 48 46 H 0.000000 47 H 1.778290 0.000000 48 H 1.773240 1.774406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340649 0.0735364 0.0657734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5308707126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4934550455 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000134 0.000123 -0.000113 Rot= 1.000000 -0.000004 -0.000000 0.000003 Ang= -0.00 deg. B after Tr= -0.000039 0.000104 -0.000102 Rot= 1.000000 -0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755051 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002940 -0.000014256 0.000007752 2 9 0.000002074 -0.000008561 0.000004174 3 9 0.000006711 -0.000000688 -0.000004317 4 8 0.000002941 -0.000000301 -0.000002234 5 7 0.000009176 0.000010920 -0.000009624 6 7 -0.000009498 0.000016322 -0.000023098 7 7 -0.000005118 0.000001821 0.000007295 8 7 0.000014131 -0.000003037 -0.000015150 9 7 -0.000007875 -0.000001793 -0.000014873 10 6 0.000010280 -0.000002514 0.000007172 11 6 -0.000008449 -0.000016549 -0.000001681 12 6 -0.000009678 0.000004386 -0.000008668 13 6 0.000001162 -0.000013434 0.000004065 14 6 0.000001341 -0.000012334 -0.000003025 15 6 0.000001471 0.000007195 0.000002605 16 6 -0.000002697 0.000012370 0.000018042 17 6 -0.000024728 0.000012501 0.000012203 18 6 -0.000014375 0.000001498 -0.000000133 19 6 0.000008325 0.000008356 0.000024071 20 6 0.000000333 -0.000005239 -0.000006929 21 6 -0.000008929 0.000006918 0.000010196 22 6 0.000014847 -0.000009644 -0.000002973 23 6 0.000004724 -0.000007347 -0.000009161 24 6 -0.000001414 -0.000000234 0.000019276 25 6 0.000014012 -0.000005065 -0.000004687 26 6 -0.000000254 0.000011360 0.000004267 27 6 -0.000002155 0.000008178 -0.000004305 28 6 -0.000005448 -0.000001695 -0.000002159 29 6 -0.000003175 0.000001979 -0.000001316 30 6 0.000004748 0.000000393 -0.000000166 31 6 0.000002693 0.000004469 0.000002261 32 1 0.000006184 0.000002503 0.000002812 33 1 0.000006163 -0.000004093 0.000013513 34 1 -0.000007810 0.000006286 0.000004527 35 1 -0.000005121 0.000008534 -0.000004846 36 1 0.000004389 -0.000000918 -0.000011018 37 1 -0.000002726 -0.000002589 -0.000001488 38 1 -0.000002654 0.000001473 0.000002846 39 1 -0.000002201 0.000001453 -0.000002967 40 1 -0.000002240 -0.000000128 -0.000004599 41 1 0.000007261 -0.000003872 0.000004167 42 1 0.000000261 0.000001337 -0.000001392 43 1 -0.000000047 -0.000001700 -0.000000022 44 1 -0.000000145 -0.000001645 -0.000000001 45 1 -0.000006691 -0.000010328 0.000002901 46 1 0.000005202 -0.000003925 -0.000001877 47 1 -0.000000538 0.000001379 0.000002095 48 1 0.000002594 0.000000260 -0.000013530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024728 RMS 0.000007857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023002 RMS 0.000005990 Search for a local minimum. Step number 143 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 DE= 2.11D-08 DEPred=-1.68D-10 R=-1.25D+02 Trust test=-1.25D+02 RLast= 1.12D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00029 0.00152 0.00206 0.00276 0.00365 Eigenvalues --- 0.00598 0.00801 0.00918 0.01149 0.01315 Eigenvalues --- 0.01493 0.01662 0.01731 0.01811 0.01871 Eigenvalues --- 0.01986 0.02031 0.02098 0.02123 0.02136 Eigenvalues --- 0.02164 0.02183 0.02210 0.02223 0.02237 Eigenvalues --- 0.02240 0.02326 0.02330 0.02377 0.02383 Eigenvalues --- 0.02598 0.03398 0.03486 0.03983 0.04204 Eigenvalues --- 0.04573 0.04682 0.05009 0.05060 0.05340 Eigenvalues --- 0.05520 0.05615 0.05681 0.06688 0.06740 Eigenvalues --- 0.07455 0.07762 0.08266 0.08861 0.10784 Eigenvalues --- 0.11696 0.11973 0.13104 0.13965 0.14440 Eigenvalues --- 0.14508 0.15176 0.15282 0.15316 0.15613 Eigenvalues --- 0.15816 0.15826 0.15962 0.16610 0.16993 Eigenvalues --- 0.17770 0.18469 0.18690 0.19254 0.19924 Eigenvalues --- 0.20412 0.21691 0.21840 0.22194 0.22209 Eigenvalues --- 0.22609 0.22773 0.23265 0.23328 0.23791 Eigenvalues --- 0.24294 0.24626 0.24980 0.25456 0.26398 Eigenvalues --- 0.27730 0.28232 0.29236 0.29721 0.30621 Eigenvalues --- 0.31179 0.31794 0.33057 0.33342 0.33801 Eigenvalues --- 0.33963 0.34292 0.34529 0.34618 0.34822 Eigenvalues --- 0.35182 0.35347 0.35446 0.35517 0.35632 Eigenvalues --- 0.35955 0.36338 0.36488 0.36876 0.37030 Eigenvalues --- 0.38123 0.38815 0.39153 0.40017 0.41429 Eigenvalues --- 0.41744 0.42523 0.44052 0.44544 0.45092 Eigenvalues --- 0.45599 0.46234 0.46838 0.46898 0.47443 Eigenvalues --- 0.48091 0.48356 0.49263 0.49924 0.51433 Eigenvalues --- 0.52379 0.52862 0.54438 0.56825 0.58262 Eigenvalues --- 0.59763 0.66150 1.24518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.26206904D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.10317 1.10317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024677 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00001 0.00001 -0.00000 0.00001 3.28327 R2 3.24204 -0.00001 -0.00004 0.00001 -0.00004 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52869 0.00001 0.00002 -0.00000 0.00002 2.52870 R5 2.64241 -0.00001 -0.00001 0.00000 -0.00001 2.64240 R6 1.83998 0.00000 0.00001 -0.00000 0.00001 1.83999 R7 2.54709 -0.00001 -0.00003 0.00000 -0.00003 2.54706 R8 2.54728 -0.00002 -0.00004 0.00000 -0.00003 2.54724 R9 2.71965 0.00001 0.00004 -0.00000 0.00003 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 0.00001 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00001 0.00001 -0.00000 0.00001 2.46128 R14 2.60124 0.00002 0.00004 -0.00000 0.00004 2.60128 R15 2.19527 -0.00001 -0.00001 0.00000 -0.00001 2.19526 R16 2.04340 0.00001 0.00002 -0.00000 0.00002 2.04341 R17 2.04374 -0.00002 -0.00004 0.00000 -0.00004 2.04370 R18 2.93212 -0.00001 -0.00002 0.00000 -0.00001 2.93210 R19 2.06358 -0.00000 -0.00001 -0.00000 -0.00001 2.06357 R20 2.06300 0.00001 0.00002 -0.00000 0.00002 2.06302 R21 2.95278 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87473 0.00000 0.00001 0.00000 0.00001 2.87474 R23 2.89424 0.00000 -0.00000 0.00000 -0.00000 2.89424 R24 2.83677 0.00002 0.00007 -0.00001 0.00006 2.83683 R25 2.06719 0.00001 0.00003 -0.00000 0.00003 2.06721 R26 2.06371 0.00001 0.00002 -0.00000 0.00002 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06533 0.00001 0.00004 -0.00000 0.00003 2.06536 R29 2.59094 0.00001 0.00002 0.00000 0.00002 2.59096 R30 2.04170 -0.00001 -0.00004 0.00001 -0.00003 2.04168 R31 2.77406 0.00002 0.00006 -0.00001 0.00005 2.77411 R32 2.70175 0.00000 0.00000 0.00000 0.00001 2.70176 R33 2.64772 0.00001 0.00003 -0.00000 0.00003 2.64775 R34 2.64691 0.00001 0.00003 -0.00000 0.00003 2.64694 R35 2.61625 0.00001 0.00003 -0.00000 0.00003 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00001 0.00000 -0.00001 2.64784 R38 2.05001 0.00000 0.00001 0.00000 0.00001 2.05002 R39 2.64596 -0.00001 -0.00002 0.00000 -0.00002 2.64595 R40 2.61815 0.00001 0.00002 -0.00000 0.00001 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04909 0.00000 0.00001 -0.00000 0.00001 2.04910 R43 2.63421 0.00001 0.00001 -0.00000 0.00001 2.63422 R44 2.63653 -0.00001 -0.00001 0.00000 -0.00001 2.63652 R45 2.61991 0.00001 0.00002 -0.00000 0.00001 2.61992 R46 2.04599 0.00001 0.00003 -0.00000 0.00003 2.04601 R47 2.61999 0.00000 0.00001 -0.00000 0.00001 2.62000 R48 2.62817 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 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Maximum Force 0.000023 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001331 0.000006 NO RMS Displacement 0.000247 0.000004 NO Predicted change in Energy=-2.131037D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989597 7.932627 6.655178 2 9 0 -2.048447 10.786333 2.831793 3 9 0 2.369583 9.510060 -0.033306 4 8 0 1.063257 8.401849 4.432464 5 7 0 1.116169 11.122823 5.115051 6 7 0 2.082084 10.826770 6.007264 7 7 0 2.796595 12.409267 4.554805 8 7 0 -0.504011 7.371633 6.474172 9 7 0 3.790338 4.335429 11.992572 10 6 0 3.063925 11.625407 5.630469 11 6 0 1.562592 12.059154 4.254272 12 6 0 -0.124535 10.393495 5.118210 13 6 0 -0.076254 9.167872 4.167953 14 6 0 -1.366549 8.305737 4.350765 15 6 0 -1.345562 7.084258 3.427057 16 6 0 -1.491312 7.859252 5.778575 17 6 0 -2.204462 7.261999 8.025249 18 6 0 -0.879874 7.033820 7.754586 19 6 0 3.001857 4.798021 11.275766 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119569 6.404964 10.053563 22 6 0 0.820876 5.856427 10.908803 23 6 0 2.028330 5.364763 10.395360 24 6 0 2.278112 5.434455 9.019409 25 6 0 1.328998 5.981837 8.171423 26 6 0 0.036606 9.654006 2.730895 27 6 0 1.163761 9.344263 1.971467 28 6 0 1.277956 9.821955 0.674980 29 6 0 0.301314 10.612551 0.089013 30 6 0 -0.827801 10.929831 0.836446 31 6 0 -0.939399 10.449651 2.130144 32 1 0 4.007965 11.647152 6.157333 33 1 0 0.960214 12.445502 3.443421 34 1 0 0.944308 8.018615 5.319616 35 1 0 -2.230677 8.930549 4.106716 36 1 0 -2.751824 7.052524 8.932882 37 1 0 -1.038891 6.806139 10.468492 38 1 0 0.634305 5.812751 11.976572 39 1 0 3.215041 5.056899 8.623795 40 1 0 1.516980 6.032242 7.104696 41 1 0 1.949468 8.739787 2.406809 42 1 0 0.429797 10.968739 -0.926748 43 1 0 -1.624423 11.544387 0.431911 44 1 0 -0.941863 11.060906 4.837160 45 1 0 -0.279895 10.058402 6.145534 46 1 0 -0.449801 6.490520 3.621281 47 1 0 -2.227596 6.459939 3.592032 48 1 0 -1.333223 7.398130 2.380227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862887 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646101 4.234455 4.783066 0.000000 5 N 5.422791 3.916795 5.538739 2.805784 0.000000 6 N 5.875185 5.210234 6.189093 3.065656 1.347844 7 N 7.611301 5.392320 5.444126 4.367931 2.189211 8 N 2.554529 5.226125 7.428168 2.772408 4.306230 9 N 9.348536 12.634296 13.168792 9.007107 10.025976 10 C 7.164621 5.888377 6.085652 3.978595 2.076536 11 C 6.596591 4.084498 5.052964 3.695534 1.347943 12 C 4.077588 3.013878 5.791304 2.418212 1.439193 13 C 4.024884 2.879980 4.873376 1.398299 2.478044 14 C 2.843206 2.987577 5.884654 2.433078 3.831970 15 C 3.720665 3.814936 5.626805 2.923918 5.021896 16 C 1.737434 4.190671 7.170052 2.938069 4.229671 17 C 1.715597 6.278316 9.534987 4.988522 5.865305 18 C 2.543125 6.299270 8.794430 4.084575 5.260349 19 C 8.189818 11.518078 12.267771 7.973490 9.028475 20 C 3.982413 7.579577 9.494216 4.756224 5.943138 21 C 4.703172 8.664347 10.843543 6.081396 6.940759 22 C 6.076482 9.888128 11.639471 6.962822 7.835157 23 C 6.764797 10.159777 11.227512 6.761020 7.865682 24 C 6.291201 9.254637 9.928272 5.596550 6.996546 25 C 4.975424 7.937377 8.991593 4.461714 5.984684 26 C 5.246051 2.374824 3.619988 2.348881 3.001179 27 C 6.417184 3.624638 2.345339 2.637186 3.612154 28 C 7.585799 4.080052 1.338132 4.022622 4.629542 29 C 7.818351 3.615857 2.346953 4.932882 5.117170 30 C 6.893058 2.343497 3.604925 4.785200 4.703480 31 C 5.569081 1.354863 4.063583 3.674888 3.686216 32 H 7.937973 6.962783 6.750961 4.709402 3.118294 33 H 6.803120 3.489839 4.763484 4.164127 2.137323 34 H 4.155325 4.775574 5.736688 0.973682 3.115685 35 H 2.840153 2.258887 6.215948 3.351960 4.126037 36 H 2.453376 7.187444 10.614180 6.052213 6.790032 37 H 4.428950 8.670659 11.367351 6.587789 7.206760 38 H 6.778184 10.749914 12.685364 7.987553 8.689622 39 H 7.116375 9.699381 9.771942 5.778073 7.315188 40 H 4.911494 7.319245 7.985815 3.600240 5.480270 41 H 6.564641 4.511350 2.593063 2.236705 3.702407 42 H 8.854142 4.505729 2.586262 5.975897 6.082612 43 H 7.323767 2.552230 4.506329 5.753572 5.442459 44 H 4.157468 2.306819 6.090340 3.354828 2.077631 45 H 3.481543 3.826034 6.745257 2.735478 2.035653 46 H 4.211267 4.651125 5.515665 2.569152 5.112909 47 H 3.483148 4.396333 6.601543 3.912423 5.936568 48 H 4.615676 3.492187 4.898588 3.310928 5.229925 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340951 6.321054 0.000000 9 N 8.993305 11.022466 7.623169 0.000000 10 C 1.320533 1.357555 5.615745 9.702979 0.000000 11 C 2.204909 1.317446 5.583159 11.157960 2.082320 12 C 2.418122 3.593573 3.333809 9.964097 3.456342 13 C 3.285335 4.348512 2.954335 9.976356 4.247253 14 C 4.581775 5.849133 2.474950 10.037631 5.682161 15 C 5.693208 6.839956 3.174224 10.358647 6.702286 16 C 4.650550 6.370745 1.302456 8.884081 5.912364 17 C 5.929109 7.971758 2.304212 7.761578 7.247772 18 C 5.119843 7.256063 1.376536 6.859498 6.414678 19 C 8.059089 10.156009 6.478418 1.161681 8.859257 20 C 5.473974 7.709491 2.456999 5.391648 6.673752 21 C 6.385309 8.648237 3.727503 4.830125 7.546616 22 C 7.093662 9.338975 4.870023 3.507947 8.134692 23 C 7.006553 9.182992 5.080944 2.591387 7.935509 24 C 6.179685 8.297560 4.239233 3.512034 7.101430 25 C 5.359487 7.519682 2.858691 4.834256 6.427776 26 C 4.036576 4.305305 4.417422 11.320619 4.632345 27 C 4.396453 4.328283 5.191058 11.506948 4.711957 28 C 5.485392 4.904436 6.542944 12.825830 5.567675 29 C 6.184071 5.421985 7.205717 13.902168 6.274205 30 C 5.934258 5.399183 6.674547 13.757634 6.213858 31 C 4.929872 4.865874 5.341754 12.530826 5.446218 32 H 2.098706 2.148565 6.224015 9.357279 1.081327 33 H 3.232983 2.146808 6.088806 12.119029 3.143459 34 H 3.106949 4.826358 1.961940 8.135975 4.195040 35 H 5.080123 6.129905 3.319103 10.934097 6.133262 36 H 6.794913 8.868326 3.346603 7.716488 8.101860 37 H 6.768199 9.004316 4.069457 5.634596 7.966487 38 H 7.929003 10.162291 5.831148 3.484721 8.942206 39 H 6.435933 8.413625 4.879572 3.492870 7.219982 40 H 4.950879 6.986115 2.505181 5.651429 5.987477 41 H 4.163696 4.335503 4.943161 10.708596 4.467752 42 H 7.129567 6.142009 8.281593 14.906470 7.096967 43 H 6.733330 6.106691 7.428063 14.660750 7.000870 44 H 3.250879 3.984202 4.059835 10.900719 4.122419 45 H 2.487660 4.185902 2.716056 9.138220 3.728530 46 H 5.559354 6.814845 2.986350 9.628172 6.538362 47 H 6.593626 7.846269 3.479750 10.549793 7.670560 48 H 6.047751 6.848042 4.177162 11.314954 6.911502 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324573 1.551603 0.000000 14 C 4.762071 2.547607 1.562548 0.000000 15 C 5.821618 3.911771 2.549807 1.531564 0.000000 16 C 5.411932 2.954072 2.511768 1.501185 2.480221 17 C 7.171030 4.752182 4.800037 3.910667 4.681097 18 C 6.593317 4.336868 4.250167 3.666146 4.352806 19 C 10.202791 8.888147 8.893333 8.907451 9.259005 20 C 7.271324 5.300889 5.255671 4.925311 5.481092 21 C 8.272322 6.345558 6.501994 6.139202 6.773114 22 C 9.127254 7.416856 7.563700 7.334290 7.885274 23 C 9.096414 7.600742 7.594307 7.530715 7.930766 24 C 8.191773 6.751603 6.558816 6.582101 6.864930 25 C 7.234115 5.558560 5.305970 5.221485 5.556762 26 C 3.230178 2.504413 1.521249 2.531926 2.999772 27 C 3.569440 3.558453 2.528498 3.625198 3.677372 28 C 4.230533 4.694245 3.802969 4.775324 4.685271 29 C 4.586160 5.051946 4.343663 5.125006 5.128703 30 C 4.320982 4.372156 3.842951 4.418887 4.665595 31 C 3.655459 3.097692 2.557468 3.116084 3.629438 32 H 3.125898 4.441733 5.175452 6.581348 7.545505 33 H 1.081482 2.862226 3.513129 4.834745 5.836078 34 H 4.224121 2.612096 1.920590 2.522136 3.114209 35 H 4.919232 2.756658 2.168320 1.093923 2.157349 36 H 8.097526 5.711082 5.859857 4.948265 5.682665 37 H 8.542741 6.506204 6.797150 6.307356 7.053595 38 H 9.975631 8.282281 8.528556 8.268696 8.867402 39 H 8.417535 7.205633 6.898351 7.057245 7.205232 40 H 6.667134 5.065691 4.582033 4.589952 4.777647 41 H 3.818506 3.793143 2.718167 3.868247 3.826082 42 H 5.414350 6.097516 5.427263 6.178234 6.098910 43 H 5.003248 5.053278 4.690700 5.090459 5.379723 44 H 2.758360 1.091994 2.186480 2.829822 4.238525 45 H 3.312800 1.091704 2.178381 2.733834 4.167889 46 H 5.954838 4.192828 2.758006 2.160460 1.092078 47 H 6.793770 4.714334 3.506117 2.173488 1.093150 48 H 5.798529 4.234346 2.812102 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536241 1.467994 4.229979 0.000000 21 C 4.719337 3.032382 2.501762 3.717439 1.401131 22 C 5.973002 4.409443 3.771987 2.451849 2.422368 23 C 6.318628 5.208979 4.268148 1.429709 2.800275 24 C 5.530931 4.941836 3.759072 2.453569 2.421994 25 C 4.147837 3.761053 2.481841 3.719789 1.400701 26 C 3.852795 6.226899 5.739580 10.265872 6.742929 27 C 4.873268 7.233880 6.554315 10.517457 7.367861 28 C 6.129253 8.526844 7.908903 11.856999 8.750577 29 C 6.570029 8.971564 8.541870 12.893609 9.534152 30 C 5.856052 8.187007 7.939917 12.698221 9.067043 31 C 4.508417 6.820101 6.580714 11.450626 7.731520 32 H 6.688324 7.830257 6.908329 8.609368 6.949239 33 H 5.700580 7.607695 7.159495 11.135435 7.986560 34 H 2.483603 4.219913 3.197896 7.076826 3.786502 35 H 2.118833 4.259067 4.327726 9.790428 5.694042 36 H 3.491325 1.080409 2.211997 6.608838 2.937748 37 H 4.827945 2.745142 2.728079 4.583871 2.160437 38 H 6.864516 5.076601 4.648539 2.669478 3.407052 39 H 6.172375 5.881474 4.629478 2.673091 3.406298 40 H 3.761168 4.026022 2.677765 4.596301 2.148630 41 H 4.897256 7.141839 6.286034 9.762349 6.913257 42 H 7.636814 10.040791 9.621038 13.913828 10.607293 43 H 6.494980 8.736937 8.632563 13.583266 9.834328 44 H 3.382121 5.117594 4.973192 9.809807 6.076298 45 H 2.537410 3.880355 3.478091 8.047409 4.407995 46 H 2.759002 4.803014 4.190984 8.565608 5.084158 47 H 2.698363 4.505246 4.412771 9.441870 5.596090 48 H 3.433132 5.713480 5.405736 10.231525 6.524709 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786964 2.411585 1.385470 0.000000 26 C 8.012623 9.050683 9.006031 7.897744 6.689876 27 C 8.695210 9.599924 9.356595 8.136453 7.054974 28 C 10.079024 10.984784 10.719861 9.480505 8.422931 29 C 10.824656 11.830407 11.693702 10.510585 9.371499 30 C 10.292291 11.397805 11.423674 10.334735 9.106938 31 C 8.933766 10.062859 10.147773 9.108597 7.848824 32 H 7.726427 8.140424 7.832511 7.055599 6.582493 33 H 9.019313 9.958276 9.980340 9.054462 8.016793 34 H 5.113311 5.994106 5.829341 4.705888 3.525514 35 H 6.797083 8.064155 8.390532 7.529038 6.155325 36 H 2.933262 4.254304 5.276102 5.284495 4.287108 37 H 1.085477 2.134142 3.389802 3.870900 3.400427 38 H 2.148723 1.084826 2.155048 3.404412 3.871738 39 H 3.870548 3.404780 2.154415 1.084848 2.148793 40 H 3.393085 3.871266 3.396391 2.145413 1.084335 41 H 8.258641 9.048281 8.672598 7.399981 6.420440 42 H 11.903657 12.898408 12.733812 11.531288 10.414147 43 H 11.011559 12.169538 12.280093 11.238602 9.978211 44 H 7.040228 8.188938 8.494803 7.714687 6.486221 45 H 5.352196 6.446474 6.739375 6.015268 4.828162 46 H 6.441321 7.424599 7.300453 6.139753 4.911891 47 H 6.796924 7.949374 8.099234 7.128074 5.817968 48 H 7.831948 8.930487 8.926196 7.808745 6.529261 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381248 2.725467 2.394185 1.384443 32 H 5.611131 5.560060 6.390656 7.185692 7.225720 33 H 3.025425 3.438861 3.827300 3.878906 3.505792 34 H 3.193728 3.607714 4.993596 5.873769 5.631551 35 H 2.748972 4.031458 4.988178 5.038060 4.081649 36 H 7.280638 8.309342 9.596970 10.010468 9.180831 37 H 8.314894 9.137461 10.505990 11.136361 10.479777 38 H 10.029707 10.623278 12.008914 12.824315 12.346040 39 H 8.121706 8.175739 9.467932 10.592336 10.558348 40 H 5.868460 6.119174 7.467283 8.466221 8.293091 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408502 3.871014 3.383734 2.166647 1.084405 44 H 2.715349 3.948761 4.877124 4.928632 4.004486 45 H 3.453038 4.474033 5.692959 6.109528 5.407958 46 H 3.322201 3.670057 4.771195 5.480167 5.254111 47 H 4.008770 4.737812 5.665796 5.992556 5.434393 48 H 2.662400 3.192091 3.949817 4.272456 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490660 0.000000 33 H 3.052319 4.158301 0.000000 34 H 4.430691 4.822245 4.808086 0.000000 35 H 2.807473 7.106730 4.793396 3.518988 0.000000 36 H 7.816815 8.631861 8.543865 5.258366 5.204849 37 H 9.100172 8.215367 9.227701 5.649257 6.812171 38 H 10.996797 8.904233 10.812691 7.019758 8.936634 39 H 9.407904 7.081214 9.301181 4.984535 8.066289 40 H 7.091789 6.215281 7.405730 2.731326 5.606515 41 H 3.368342 5.172679 3.973099 3.164630 4.516601 42 H 3.389504 7.965408 4.643333 6.927121 6.047156 43 H 2.133471 8.032111 4.069589 6.551268 4.550152 44 H 2.775171 5.156291 2.734504 3.611916 2.594805 45 H 4.087956 4.572746 3.812812 2.518243 3.038813 46 H 4.258863 7.272832 6.122221 2.676369 3.059560 47 H 4.440087 8.507066 6.783155 3.933826 2.523653 48 H 3.086975 7.800577 5.645016 3.769901 2.476790 36 37 38 39 40 36 H 0.000000 37 H 2.313643 0.000000 38 H 4.718788 2.461851 0.000000 39 H 6.299328 4.955672 4.297979 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218189 8.812493 10.093442 7.335957 5.439485 42 H 11.075728 12.220302 13.896823 11.572394 9.489735 43 H 9.680619 11.114262 13.085592 11.515853 9.207509 44 H 6.009828 7.058638 8.999925 8.225968 6.039461 45 H 4.786966 5.462716 7.270648 6.585696 4.512064 46 H 5.816207 6.879749 8.452547 6.364863 4.026466 47 H 5.399134 6.987029 8.883121 7.543835 5.152047 48 H 6.713356 8.115240 9.923428 8.071568 5.684182 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925587 4.483956 0.000000 45 H 4.548283 7.165860 6.054865 1.776248 0.000000 46 H 3.505800 6.443035 6.090435 4.754883 4.373844 47 H 4.904113 6.914506 6.016793 4.936837 4.823158 48 H 3.546380 5.176251 4.590444 4.427822 4.729068 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340538 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084186902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710033217 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000156 -0.000124 0.000111 Rot= 1.000000 0.000004 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000414 -0.000000699 -0.000000392 2 9 -0.000000145 -0.000000311 -0.000000292 3 9 0.000000565 0.000000892 0.000000551 4 8 0.000000217 0.000000345 0.000000564 5 7 -0.000000159 0.000000409 -0.000000075 6 7 -0.000000539 0.000000307 0.000000828 7 7 -0.000001137 0.000000531 0.000000158 8 7 0.000000394 -0.000000554 0.000000208 9 7 -0.000000280 0.000000351 0.000000228 10 6 -0.000000997 0.000000468 0.000000926 11 6 -0.000000376 0.000000461 0.000000623 12 6 -0.000000242 -0.000000589 -0.000000112 13 6 0.000000242 0.000000178 -0.000000295 14 6 0.000000289 -0.000000285 -0.000000425 15 6 0.000000915 -0.000000077 -0.000000411 16 6 0.000000055 -0.000000701 -0.000000302 17 6 0.000000239 -0.000000859 -0.000000404 18 6 0.000000002 -0.000000470 -0.000000516 19 6 0.000000104 -0.000000007 0.000000594 20 6 -0.000000494 -0.000000259 -0.000000001 21 6 -0.000000203 -0.000000420 -0.000000429 22 6 -0.000000745 -0.000000141 -0.000000281 23 6 -0.000000129 0.000000004 0.000000024 24 6 -0.000000002 0.000000213 0.000000151 25 6 -0.000000259 0.000000287 -0.000000097 26 6 0.000000603 0.000000180 0.000000123 27 6 0.000000366 0.000000372 0.000000094 28 6 0.000000635 0.000000487 0.000000361 29 6 0.000000490 0.000000307 0.000000240 30 6 0.000000237 0.000000064 -0.000000130 31 6 0.000000159 0.000000019 -0.000000148 32 1 -0.000000746 0.000000777 0.000000846 33 1 -0.000000401 0.000000257 0.000000553 34 1 0.000000118 0.000000287 -0.000000070 35 1 -0.000000067 -0.000000512 -0.000000521 36 1 -0.000000291 -0.000000870 -0.000000844 37 1 -0.000000397 -0.000000725 -0.000000384 38 1 -0.000000550 -0.000000361 -0.000000097 39 1 0.000000391 0.000000326 0.000000126 40 1 0.000000320 0.000000139 -0.000000066 41 1 0.000000404 0.000000708 0.000000228 42 1 0.000000582 0.000000531 0.000000187 43 1 0.000000193 -0.000000013 -0.000000158 44 1 -0.000000581 -0.000000092 -0.000000252 45 1 -0.000000539 -0.000000372 0.000000186 46 1 0.000000744 -0.000000043 -0.000000236 47 1 0.000000601 -0.000000464 -0.000000576 48 1 0.000000830 -0.000000073 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001137 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000129 Search for a local minimum. Step number 144 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -2.12D-08 DEPred=-2.13D-08 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00241 0.00290 0.00377 0.00488 Eigenvalues --- 0.00672 0.00816 0.00975 0.01102 0.01395 Eigenvalues --- 0.01551 0.01648 0.01789 0.01900 0.01915 Eigenvalues --- 0.01970 0.02044 0.02125 0.02128 0.02139 Eigenvalues --- 0.02174 0.02182 0.02214 0.02228 0.02239 Eigenvalues --- 0.02249 0.02316 0.02345 0.02406 0.02429 Eigenvalues --- 0.02617 0.03429 0.03474 0.04172 0.04475 Eigenvalues --- 0.04674 0.04959 0.05058 0.05212 0.05412 Eigenvalues --- 0.05568 0.05609 0.05990 0.06744 0.06891 Eigenvalues --- 0.07767 0.08021 0.08328 0.09003 0.10820 Eigenvalues --- 0.11817 0.12003 0.12756 0.13990 0.14461 Eigenvalues --- 0.14774 0.15239 0.15301 0.15378 0.15599 Eigenvalues --- 0.15784 0.15824 0.15949 0.16668 0.16863 Eigenvalues --- 0.17227 0.18591 0.19168 0.19378 0.20235 Eigenvalues --- 0.20610 0.21188 0.21806 0.22171 0.22274 Eigenvalues --- 0.22629 0.22785 0.23069 0.23580 0.23802 Eigenvalues --- 0.24543 0.24961 0.25099 0.25414 0.26453 Eigenvalues --- 0.27363 0.28468 0.29514 0.29742 0.31099 Eigenvalues --- 0.31245 0.31595 0.33092 0.33430 0.33860 Eigenvalues --- 0.34118 0.34306 0.34427 0.34677 0.34806 Eigenvalues --- 0.35264 0.35353 0.35393 0.35483 0.35642 Eigenvalues --- 0.36046 0.36303 0.36577 0.36931 0.37605 Eigenvalues --- 0.38416 0.38822 0.39911 0.41199 0.41300 Eigenvalues --- 0.42079 0.42924 0.43322 0.44412 0.45063 Eigenvalues --- 0.45747 0.46357 0.46805 0.47598 0.48074 Eigenvalues --- 0.48283 0.49436 0.49561 0.50838 0.51955 Eigenvalues --- 0.52362 0.53504 0.54040 0.56497 0.57817 Eigenvalues --- 0.60651 0.65862 1.25239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.31269215D-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: 0.94533 0.05467 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 -0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13561 -0.00000 -0.00000 0.00000 -0.00000 -3.13561 D99 3.13955 -0.00000 -0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 0.00000 0.00001 -0.00001 0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00001 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00143 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 -0.00000 0.00000 0.00000 -0.02519 D106 3.10742 -0.00000 -0.00001 0.00001 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 -0.00000 0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D120 0.00184 0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13380 0.00000 -0.00001 0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.172935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932659 6.655190 2 9 0 -2.048457 10.786321 2.831780 3 9 0 2.369588 9.510067 -0.033303 4 8 0 1.063261 8.401869 4.432473 5 7 0 1.116155 11.122834 5.115054 6 7 0 2.082051 10.826800 6.007295 7 7 0 2.796597 12.409256 4.554807 8 7 0 -0.504008 7.371628 6.474171 9 7 0 3.790336 4.335395 11.992557 10 6 0 3.063903 11.625423 5.630498 11 6 0 1.562598 12.059142 4.254260 12 6 0 -0.124550 10.393506 5.118204 13 6 0 -0.076256 9.167880 4.167952 14 6 0 -1.366545 8.305735 4.350765 15 6 0 -1.345543 7.084251 3.427065 16 6 0 -1.491308 7.859256 5.778578 17 6 0 -2.204452 7.262027 8.025259 18 6 0 -0.879868 7.033828 7.754590 19 6 0 3.001855 4.797993 11.275755 20 6 0 0.115778 6.469315 8.673838 21 6 0 -0.119556 6.404977 10.053565 22 6 0 0.820888 5.856432 10.908801 23 6 0 2.028330 5.364745 10.395352 24 6 0 2.278102 5.434424 9.019399 25 6 0 1.328989 5.981815 8.171416 26 6 0 0.036604 9.654008 2.730892 27 6 0 1.163762 9.344269 1.971468 28 6 0 1.277957 9.821958 0.674979 29 6 0 0.301311 10.612546 0.089007 30 6 0 -0.827808 10.929821 0.836436 31 6 0 -0.939405 10.449644 2.130135 32 1 0 4.007933 11.647177 6.157378 33 1 0 0.960238 12.445471 3.443388 34 1 0 0.944308 8.018632 5.319623 35 1 0 -2.230678 8.930536 4.106708 36 1 0 -2.751812 7.052565 8.932896 37 1 0 -1.038868 6.806169 10.468500 38 1 0 0.634324 5.812768 11.976573 39 1 0 3.215021 5.056850 8.623779 40 1 0 1.516963 6.032210 7.104688 41 1 0 1.949473 8.739802 2.406813 42 1 0 0.429796 10.968733 -0.926753 43 1 0 -1.624432 11.544371 0.431897 44 1 0 -0.941875 11.060916 4.837141 45 1 0 -0.279921 10.058418 6.145528 46 1 0 -0.449784 6.490515 3.621304 47 1 0 -2.227579 6.459932 3.592031 48 1 0 -1.333190 7.398118 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714637 5.418177 0.000000 4 O 4.646095 4.234456 4.783069 0.000000 5 N 5.422762 3.916803 5.538745 2.805773 0.000000 6 N 5.875145 5.210242 6.189126 3.065662 1.347844 7 N 7.611271 5.392336 5.444114 4.367902 2.189211 8 N 2.554530 5.226133 7.428169 2.772411 4.306237 9 N 9.348536 12.634309 13.168791 9.007109 10.025997 10 C 7.164582 5.888390 6.085675 3.978584 2.076536 11 C 6.596568 4.084512 5.052940 3.695502 1.347943 12 C 4.077565 3.013877 5.791304 2.418210 1.439193 13 C 4.024875 2.879980 4.873376 1.398300 2.478042 14 C 2.843207 2.987579 5.884654 2.433079 3.831969 15 C 3.720681 3.814941 5.626804 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229665 17 C 1.715597 6.278312 9.534985 4.988517 5.865284 18 C 2.543125 6.299274 8.794430 4.084574 5.260345 19 C 8.189818 11.518092 12.267770 7.973492 9.028495 20 C 3.982412 7.579584 9.494216 4.756224 5.943142 21 C 4.703173 8.664353 10.843538 6.081390 6.940753 22 C 6.076482 9.888135 11.639466 6.962817 7.835157 23 C 6.764797 10.159789 11.227511 6.761022 7.865698 24 C 6.291200 9.254650 9.928275 5.596558 6.996574 25 C 4.975422 7.937388 8.991597 4.461723 5.984708 26 C 5.246045 2.374825 3.619987 2.348883 3.001184 27 C 6.417180 3.624638 2.345338 2.637189 3.612159 28 C 7.585796 4.080051 1.338132 4.022624 4.629549 29 C 7.818348 3.615856 2.346953 4.932885 5.117178 30 C 6.893052 2.343497 3.604925 4.785202 4.703490 31 C 5.569074 1.354863 4.063583 3.674889 3.686225 32 H 7.937931 6.962797 6.750996 4.709397 3.118294 33 H 6.803107 3.489855 4.763428 4.164087 2.137322 34 H 4.155317 4.775574 5.736690 0.973682 3.115678 35 H 2.840152 2.258890 6.215947 3.351961 4.126042 36 H 2.453374 7.187438 10.614178 6.052207 6.790005 37 H 4.428952 8.670661 11.367343 6.587778 7.206740 38 H 6.778184 10.749920 12.685357 7.987545 8.689615 39 H 7.116373 9.699396 9.771948 5.778085 7.315227 40 H 4.911491 7.319258 7.985823 3.600259 5.480305 41 H 6.564639 4.511350 2.593063 2.236709 3.702409 42 H 8.854140 4.505728 2.586262 5.975899 6.082621 43 H 7.323762 2.552229 4.506329 5.753574 5.442469 44 H 4.157454 2.306816 6.090331 3.354825 2.077632 45 H 3.481508 3.826027 6.745260 2.735479 2.035653 46 H 4.211275 4.651135 5.515678 2.569159 5.112909 47 H 3.483177 4.396329 6.601539 3.912428 5.936566 48 H 4.615694 3.492194 4.898577 3.310918 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340955 6.321048 0.000000 9 N 8.993327 11.022471 7.623167 0.000000 10 C 1.320533 1.357556 5.615741 9.702989 0.000000 11 C 2.204910 1.317445 5.583158 11.157971 2.082320 12 C 2.418122 3.593572 3.333824 9.964124 3.456341 13 C 3.285343 4.348501 2.954342 9.976366 4.247252 14 C 4.581776 5.849125 2.474950 10.037629 5.682157 15 C 5.693211 6.839941 3.174212 10.358625 6.702281 16 C 4.650540 6.370733 1.302456 8.884081 5.912350 17 C 5.929072 7.971731 2.304212 7.761579 7.247735 18 C 5.119828 7.256048 1.376536 6.859498 6.414658 19 C 8.059108 10.156013 6.478417 1.161681 8.859265 20 C 5.473971 7.709482 2.456998 5.391649 6.673740 21 C 6.385287 8.648217 3.727503 4.830126 7.546588 22 C 7.093649 9.338960 4.870022 3.507948 8.134670 23 C 7.006567 9.182991 5.080943 2.591387 7.935511 24 C 6.179719 8.297572 4.239231 3.512034 7.101451 25 C 5.359515 7.519690 2.858688 4.834257 6.427791 26 C 4.036595 4.305300 4.417427 11.320626 4.632356 27 C 4.396481 4.328272 5.191060 11.506951 4.711974 28 C 5.485423 4.904431 6.542946 12.825833 5.567697 29 C 6.184097 5.421991 7.205721 13.902173 6.274229 30 C 5.934279 5.399197 6.674552 13.757643 6.213880 31 C 4.929889 4.865884 5.341760 12.530836 5.446235 32 H 2.098706 2.148565 6.224010 9.357287 1.081328 33 H 3.232982 2.146806 6.088805 12.119037 3.143459 34 H 3.106953 4.826334 1.961942 8.135979 4.195029 35 H 5.080125 6.129908 3.319106 10.934100 6.133264 36 H 6.794867 8.868294 3.346603 7.716491 8.101815 37 H 6.768158 9.004284 4.069457 5.634597 7.966442 38 H 7.928979 10.162268 5.831146 3.484723 8.942174 39 H 6.435987 8.413648 4.879568 3.492871 7.220022 40 H 4.950928 6.986134 2.505178 5.651430 5.987511 41 H 4.163725 4.335480 4.943164 10.708597 4.467763 42 H 7.129594 6.142016 8.281596 14.906474 7.096993 43 H 6.733348 6.106710 7.428069 14.660760 7.000893 44 H 3.250876 3.984207 4.059858 10.900754 4.122419 45 H 2.487655 4.185904 2.716075 9.138256 3.728527 46 H 5.559362 6.814830 2.986327 9.628137 6.538359 47 H 6.593629 7.846256 3.479744 10.549777 7.670556 48 H 6.047752 6.848022 4.177148 11.314926 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324558 1.551602 0.000000 14 C 4.762064 2.547607 1.562549 0.000000 15 C 5.821604 3.911770 2.549806 1.531563 0.000000 16 C 5.411924 2.954073 2.511769 1.501186 2.480220 17 C 7.171012 4.752171 4.800032 3.910668 4.681103 18 C 6.593309 4.336874 4.250169 3.666146 4.352800 19 C 10.202800 8.888173 8.893342 8.907450 9.258984 20 C 7.271322 5.300903 5.255677 4.925310 5.481080 21 C 8.272312 6.345564 6.501995 6.139201 6.773106 22 C 9.127248 7.416867 7.563703 7.334288 7.885261 23 C 9.096420 7.600765 7.594315 7.530713 7.930747 24 C 8.191787 6.751634 6.558828 6.582098 6.864906 25 C 7.234126 5.558588 5.305982 5.221482 5.556740 26 C 3.230166 2.504413 1.521249 2.531927 2.999773 27 C 3.569418 3.558454 2.528498 3.625198 3.677370 28 C 4.230516 4.694245 3.802969 4.775324 4.685271 29 C 4.586155 5.051945 4.343663 5.125007 5.128706 30 C 4.320987 4.372155 3.842951 4.418888 4.665599 31 C 3.655463 3.097692 2.557468 3.116086 3.629441 32 H 3.125897 4.441733 5.175455 6.581345 7.545503 33 H 1.081481 2.862225 3.513107 4.834736 5.836058 34 H 4.224097 2.612098 1.920590 2.522133 3.114203 35 H 4.919236 2.756661 2.168321 1.093923 2.157348 36 H 8.097504 5.711066 5.859850 4.948265 5.682674 37 H 8.542723 6.506200 6.797146 6.307357 7.053594 38 H 9.975620 8.282287 8.528555 8.268694 8.867392 39 H 8.417558 7.205671 6.898366 7.057240 7.205202 40 H 6.667153 5.065727 4.582051 4.589948 4.777619 41 H 3.818475 3.793144 2.718168 3.868247 3.826080 42 H 5.414345 6.097515 5.427263 6.178236 6.098914 43 H 5.003260 5.053276 4.690700 5.090461 5.379728 44 H 2.758367 1.091994 2.186480 2.829829 4.238529 45 H 3.312803 1.091705 2.178380 2.733829 4.167884 46 H 5.954823 4.192830 2.758012 2.160460 1.092078 47 H 6.793758 4.714334 3.506117 2.173487 1.093150 48 H 5.798509 4.234340 2.812095 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032383 2.501762 3.717440 1.401131 22 C 5.973002 4.409444 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759070 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852796 6.226895 5.739582 10.265879 6.742933 27 C 4.873268 7.233877 6.554316 10.517460 7.367863 28 C 6.129253 8.526842 7.908904 11.857002 8.750578 29 C 6.570031 8.971562 8.541871 12.893614 9.534155 30 C 5.856054 8.187004 7.939919 12.698229 9.067047 31 C 4.508419 6.820097 6.580716 11.450635 7.731525 32 H 6.688310 7.830214 6.908305 8.609373 6.949223 33 H 5.700575 7.607687 7.159492 11.135443 7.986562 34 H 2.483599 4.219906 3.197893 7.076830 3.786503 35 H 2.118834 4.259067 4.327728 9.790431 5.694045 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745144 2.728079 4.583872 2.160437 38 H 6.864515 5.076601 4.648538 2.669479 3.407051 39 H 6.172372 5.881472 4.629476 2.673093 3.406298 40 H 3.761165 4.026019 2.677763 4.596302 2.148630 41 H 4.897257 7.141837 6.286034 9.762351 6.913259 42 H 7.636815 10.040790 9.621040 13.913832 10.607296 43 H 6.494982 8.736935 8.632566 13.583276 9.834334 44 H 3.382131 5.117593 4.973207 9.809840 6.076321 45 H 2.537405 3.880337 3.478097 8.047444 4.408015 46 H 2.758995 4.803010 4.190968 8.565574 5.084133 47 H 2.698368 4.505264 4.412774 9.441856 5.596086 48 H 3.433131 5.713487 5.405729 10.231499 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012623 9.050684 9.006037 7.897754 6.689885 27 C 8.695208 9.599922 9.356598 8.136460 7.054981 28 C 10.079021 10.984782 10.719863 9.480511 8.422937 29 C 10.824656 11.830407 11.693706 10.510592 9.371506 30 C 10.292293 11.397808 11.423681 10.334745 9.106946 31 C 8.933768 10.062863 10.147781 9.108608 7.848833 32 H 7.726390 8.140394 7.832510 7.055621 6.582509 33 H 9.019310 9.958275 9.980346 9.054471 8.016800 34 H 5.113306 5.994102 5.829344 4.705898 3.525525 35 H 6.797087 8.064158 8.390534 7.529039 6.155326 36 H 2.933264 4.254306 5.276104 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258638 9.048277 8.672599 7.399987 6.420447 42 H 11.903657 12.898408 12.733816 11.531294 10.414153 43 H 11.011562 12.169542 12.280101 11.238612 9.978220 44 H 7.040246 8.188959 8.494834 7.714723 6.486253 45 H 5.352205 6.446491 6.739406 6.015308 4.828199 46 H 6.441300 7.424573 7.300420 6.139716 4.911856 47 H 6.796926 7.949370 8.099221 7.128053 5.817950 48 H 7.831938 8.930471 8.926172 7.808716 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611148 5.560084 6.390688 7.185724 7.225747 33 H 3.025395 3.438812 3.827252 3.878875 3.505782 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031457 4.988178 5.038060 4.081650 36 H 7.280633 8.309339 9.596967 10.010464 9.180826 37 H 8.314890 9.137455 10.505985 11.136357 10.479776 38 H 10.029706 10.623273 12.008909 12.824312 12.346040 39 H 8.121718 8.175749 9.467940 10.592346 10.558360 40 H 5.868473 6.119186 7.467293 8.466231 8.293101 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715344 3.948755 4.877116 4.928622 4.004477 45 H 3.453038 4.474036 5.692960 6.109528 5.407955 46 H 3.322213 3.670069 4.771209 5.480183 5.254125 47 H 4.008767 4.737807 5.665792 5.992551 5.434388 48 H 2.662393 3.192078 3.949808 4.272454 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490680 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822237 4.808058 0.000000 35 H 2.807475 7.106733 4.793402 3.518987 0.000000 36 H 7.816810 8.631808 8.543854 5.258358 5.204848 37 H 9.100172 8.215311 9.227694 5.649246 6.812176 38 H 10.996798 8.904190 10.812687 7.019751 8.936637 39 H 9.407916 7.081261 9.301194 4.984550 8.066288 40 H 7.091801 6.215319 7.405740 2.731348 5.606513 41 H 3.368342 5.172700 3.973042 3.164633 4.516601 42 H 3.389503 7.965442 4.643303 6.927123 6.047157 43 H 2.133472 8.032138 4.069592 6.551269 4.550154 44 H 2.775165 5.156290 2.734515 3.611920 2.594815 45 H 4.087952 4.572744 3.812817 2.518250 3.038808 46 H 4.258875 7.272832 6.122199 2.676364 3.059560 47 H 4.440083 8.507064 6.783138 3.933826 2.523646 48 H 3.086977 7.800572 5.644988 3.769887 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313648 0.000000 38 H 4.718790 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754567 4.294941 4.956054 2.478379 0.000000 41 H 8.218187 8.812486 10.093435 7.335966 5.439498 42 H 11.075725 12.220299 13.896821 11.572402 9.489744 43 H 9.680614 11.114263 13.085595 11.515865 9.207520 44 H 6.009822 7.058646 8.999942 8.226009 6.039498 45 H 4.786943 5.462711 7.270659 6.585744 4.512109 46 H 5.816205 6.879734 8.452523 6.364821 4.026425 47 H 5.399155 6.987040 8.883122 7.543806 5.152019 48 H 6.713366 8.115237 9.923415 8.071531 5.684149 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925576 4.483947 0.000000 45 H 4.548288 7.165858 6.054861 1.776249 0.000000 46 H 3.505811 6.443052 6.090450 4.754890 4.373842 47 H 4.904111 6.914502 6.016789 4.936840 4.823154 48 H 3.546364 5.176251 4.590452 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085992139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711838299 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000021 0.000010 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 -0.000000858 -0.000000601 2 9 -0.000000162 -0.000000431 -0.000000198 3 9 0.000000719 0.000000862 0.000000456 4 8 0.000000256 0.000000387 -0.000000154 5 7 -0.000000964 -0.000000094 0.000000482 6 7 -0.000000432 0.000000376 0.000000230 7 7 -0.000000379 0.000000355 0.000001216 8 7 -0.000000067 -0.000000260 0.000000005 9 7 -0.000000358 0.000000358 0.000000172 10 6 -0.000000591 0.000000943 0.000000541 11 6 -0.000000538 0.000000414 0.000000331 12 6 -0.000000252 0.000000021 0.000000073 13 6 0.000000176 -0.000000203 0.000000190 14 6 0.000000286 -0.000000371 -0.000000438 15 6 0.000000772 -0.000000162 -0.000000287 16 6 0.000000445 -0.000000416 -0.000000190 17 6 0.000000005 -0.000000702 -0.000000379 18 6 -0.000000147 -0.000000375 -0.000000788 19 6 -0.000000023 0.000000153 0.000000377 20 6 -0.000000127 -0.000000254 -0.000000066 21 6 -0.000000438 -0.000000324 -0.000000419 22 6 -0.000000276 -0.000000350 -0.000000114 23 6 -0.000000224 0.000000024 0.000000051 24 6 0.000000128 0.000000177 0.000000185 25 6 -0.000000021 0.000000025 -0.000000129 26 6 0.000000152 -0.000000016 0.000000245 27 6 0.000000720 0.000000412 0.000000039 28 6 0.000000533 0.000000544 0.000000253 29 6 0.000000576 0.000000293 0.000000078 30 6 0.000000366 0.000000144 -0.000000140 31 6 0.000000001 0.000000202 -0.000000032 32 1 -0.000000961 0.000000748 0.000000830 33 1 -0.000000677 0.000000379 0.000000278 34 1 0.000000072 0.000000082 0.000000188 35 1 0.000000006 -0.000000387 -0.000000431 36 1 -0.000000265 -0.000000964 -0.000000696 37 1 -0.000000490 -0.000000711 -0.000000403 38 1 -0.000000548 -0.000000427 -0.000000101 39 1 0.000000260 0.000000410 0.000000274 40 1 0.000000263 0.000000152 0.000000122 41 1 0.000000473 0.000000544 0.000000325 42 1 0.000000575 0.000000466 0.000000219 43 1 0.000000182 -0.000000090 -0.000000113 44 1 -0.000000562 -0.000000230 -0.000000016 45 1 -0.000000489 -0.000000171 -0.000000031 46 1 0.000000803 -0.000000071 -0.000000295 47 1 0.000000715 -0.000000475 -0.000000592 48 1 0.000000806 -0.000000127 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001216 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000079 Search for a local minimum. Step number 145 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 DE= -2.96D-11 DEPred=-2.17D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00009 0.00182 0.00319 0.00377 0.00491 Eigenvalues --- 0.00605 0.00806 0.00962 0.01041 0.01379 Eigenvalues --- 0.01438 0.01598 0.01746 0.01868 0.01887 Eigenvalues --- 0.01944 0.02009 0.02074 0.02120 0.02139 Eigenvalues --- 0.02167 0.02175 0.02205 0.02224 0.02237 Eigenvalues --- 0.02243 0.02284 0.02348 0.02394 0.02454 Eigenvalues --- 0.02631 0.02913 0.03372 0.04040 0.04556 Eigenvalues --- 0.04786 0.04883 0.05018 0.05197 0.05351 Eigenvalues --- 0.05516 0.05596 0.06074 0.06437 0.06649 Eigenvalues --- 0.07599 0.07698 0.08532 0.09048 0.10408 Eigenvalues --- 0.11118 0.12166 0.12467 0.13729 0.14047 Eigenvalues --- 0.14593 0.15231 0.15300 0.15311 0.15604 Eigenvalues --- 0.15776 0.15816 0.15938 0.16239 0.16730 Eigenvalues --- 0.17389 0.18002 0.19180 0.19301 0.20515 Eigenvalues --- 0.20601 0.20871 0.21822 0.22133 0.22278 Eigenvalues --- 0.22680 0.23012 0.23317 0.23634 0.23842 Eigenvalues --- 0.24661 0.24932 0.25293 0.25985 0.26108 Eigenvalues --- 0.27526 0.28565 0.29241 0.29850 0.30747 Eigenvalues --- 0.31292 0.31597 0.32314 0.33282 0.33819 Eigenvalues --- 0.33918 0.34184 0.34311 0.34730 0.34867 Eigenvalues --- 0.35075 0.35229 0.35379 0.35520 0.35616 Eigenvalues --- 0.35993 0.36348 0.36560 0.36797 0.37503 Eigenvalues --- 0.37699 0.39014 0.39491 0.41216 0.41366 Eigenvalues --- 0.41607 0.43079 0.43390 0.44705 0.44949 Eigenvalues --- 0.45914 0.46342 0.46889 0.47209 0.48020 Eigenvalues --- 0.48489 0.49397 0.50019 0.51572 0.52051 Eigenvalues --- 0.53029 0.53589 0.54885 0.56288 0.56851 Eigenvalues --- 0.58665 0.65567 1.24956 Eigenvalue 1 is 9.28D-05 Eigenvector: D66 D73 D64 D5 D68 1 0.24944 -0.22118 0.21584 -0.21090 0.20711 D6 D7 D74 D31 D30 1 -0.20355 -0.19470 -0.17994 -0.17184 -0.16783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.67176371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00017712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 0.00001 0.00001 3.24202 R3 2.56032 0.00000 0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 -0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.84000 R7 2.54706 0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 0.00000 0.00000 0.00002 0.00002 2.54726 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00001 0.00001 2.49545 R11 2.56541 -0.00000 0.00000 -0.00002 -0.00002 2.56539 R12 2.48961 0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00001 -0.00001 2.04340 R17 2.04370 0.00000 0.00000 0.00001 0.00001 2.04372 R18 2.93210 0.00000 0.00000 0.00002 0.00002 2.93212 R19 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 -0.00000 0.00000 0.00001 0.00001 2.06303 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 -0.00001 -0.00001 2.89422 R24 2.83683 0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06721 0.00000 0.00000 0.00001 0.00001 2.06722 R26 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 -0.00000 0.00000 0.00001 0.00001 2.04169 R31 2.77411 -0.00000 0.00000 -0.00002 -0.00002 2.77409 R32 2.70176 0.00000 0.00000 0.00002 0.00002 2.70178 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 0.00000 0.00000 0.00001 0.00001 2.61629 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 -0.00000 0.00000 0.00001 0.00001 2.64785 R38 2.05002 0.00000 0.00000 0.00001 0.00001 2.05003 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 0.00000 -0.00001 -0.00001 2.04909 R43 2.63422 0.00000 0.00000 0.00001 0.00001 2.63423 R44 2.63652 0.00000 0.00000 0.00001 0.00001 2.63653 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04922 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00001 0.00001 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A5 2.26390 0.00000 0.00000 -0.00001 -0.00001 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00001 0.00001 1.78417 A8 1.96240 -0.00000 0.00000 0.00001 0.00001 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00001 -0.00001 2.12028 A11 2.14882 0.00000 0.00000 0.00001 0.00001 2.14883 A12 1.92745 -0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21156 0.00000 0.00000 0.00002 0.00002 2.21158 A15 1.95209 -0.00000 0.00000 -0.00001 -0.00001 1.95208 A16 1.91235 0.00000 0.00000 -0.00001 -0.00001 1.91235 A17 1.85490 0.00000 0.00000 0.00002 0.00002 1.85492 A18 1.92671 0.00000 0.00000 0.00002 0.00002 1.92673 A19 1.91590 -0.00000 0.00000 -0.00001 -0.00001 1.91588 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00001 -0.00001 1.90542 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00003 -0.00003 1.93707 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00001 -0.00001 1.88710 A30 1.91513 0.00000 0.00000 0.00003 0.00003 1.91516 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00001 0.00001 1.91515 A34 1.93201 -0.00000 0.00000 -0.00001 -0.00001 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00001 -0.00001 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00001 0.00001 2.14004 A41 2.16074 0.00000 0.00000 -0.00001 -0.00001 2.16073 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00001 -0.00001 2.11807 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09057 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00001 0.00001 2.09636 A53 2.07785 0.00000 0.00000 -0.00001 -0.00001 2.07784 A54 2.09212 0.00000 0.00000 -0.00001 -0.00001 2.09211 A55 2.10267 0.00000 0.00000 0.00001 0.00001 2.10269 A56 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08834 A57 2.09466 0.00000 0.00000 -0.00001 -0.00001 2.09465 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08874 A62 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00001 -0.00001 2.09858 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00001 0.00001 2.04631 A69 2.09382 -0.00000 0.00000 -0.00001 -0.00001 2.09382 A70 2.08494 -0.00000 0.00000 0.00001 0.00001 2.08495 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00001 -0.00001 2.09426 A77 2.12332 -0.00000 0.00000 0.00001 0.00001 2.12333 A78 2.08119 0.00000 0.00000 0.00001 0.00001 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00001 0.00001 2.05300 A83 2.14572 -0.00000 0.00000 -0.00001 -0.00001 2.14571 A84 3.13963 0.00000 0.00000 0.00001 0.00001 3.13965 A85 3.14457 0.00000 0.00000 0.00002 0.00002 3.14459 D1 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D2 3.13027 -0.00000 0.00000 -0.00003 -0.00003 3.13024 D3 0.00785 -0.00000 0.00000 0.00002 0.00002 0.00787 D4 -3.10852 0.00000 0.00000 0.00003 0.00003 -3.10849 D5 1.17169 0.00000 0.00000 0.00010 0.00010 1.17179 D6 -0.94569 0.00000 0.00000 0.00010 0.00010 -0.94560 D7 -3.04305 0.00000 0.00000 0.00009 0.00009 -3.04296 D8 0.00975 0.00000 0.00000 -0.00003 -0.00003 0.00972 D9 3.06965 0.00000 0.00000 -0.00001 -0.00001 3.06965 D10 -0.01215 -0.00000 0.00000 0.00001 0.00001 -0.01214 D11 3.13150 0.00000 0.00000 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0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D123 -0.00786 0.00000 0.00000 -0.00003 -0.00003 -0.00789 D124 -3.14062 -0.00000 0.00000 -0.00003 -0.00003 -3.14065 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000931 0.000006 NO RMS Displacement 0.000177 0.000004 NO Predicted change in Energy=-1.939656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989540 7.932806 6.655302 2 9 0 -2.048422 10.786311 2.831735 3 9 0 2.369666 9.509891 -0.033221 4 8 0 1.063285 8.401957 4.432613 5 7 0 1.116081 11.123026 5.114954 6 7 0 2.082041 10.827120 6.007163 7 7 0 2.796408 12.409537 4.554550 8 7 0 -0.504000 7.371631 6.474228 9 7 0 3.790212 4.334902 11.992455 10 6 0 3.063828 11.625775 5.630251 11 6 0 1.562414 12.059324 4.254077 12 6 0 -0.124579 10.393625 5.118211 13 6 0 -0.076240 9.167939 4.168023 14 6 0 -1.366514 8.305787 4.350845 15 6 0 -1.345466 7.084317 3.427137 16 6 0 -1.491280 7.859334 5.778661 17 6 0 -2.204409 7.262116 8.025354 18 6 0 -0.879836 7.033880 7.754661 19 6 0 3.001768 4.797626 11.275697 20 6 0 0.115791 6.469294 8.673874 21 6 0 -0.119559 6.404877 10.053594 22 6 0 0.820853 5.856222 10.908805 23 6 0 2.028277 5.364513 10.395321 24 6 0 2.278069 5.434298 9.019376 25 6 0 1.328982 5.981785 8.171429 26 6 0 0.036648 9.654005 2.730942 27 6 0 1.163831 9.344233 1.971559 28 6 0 1.278032 9.821832 0.675037 29 6 0 0.301387 10.612374 0.089003 30 6 0 -0.827744 10.929692 0.836397 31 6 0 -0.939365 10.449599 2.130124 32 1 0 4.007880 11.647608 6.157079 33 1 0 0.959990 12.445531 3.443186 34 1 0 0.944279 8.018688 5.319745 35 1 0 -2.230651 8.930581 4.106770 36 1 0 -2.751767 7.052649 8.932996 37 1 0 -1.038854 6.806087 10.468554 38 1 0 0.634287 5.812478 11.976578 39 1 0 3.214987 5.056727 8.623753 40 1 0 1.516972 6.032261 7.104713 41 1 0 1.949534 8.739784 2.406945 42 1 0 0.429882 10.968471 -0.926788 43 1 0 -1.624375 11.544188 0.431794 44 1 0 -0.941957 11.060981 4.837151 45 1 0 -0.279891 10.058574 6.145560 46 1 0 -0.449710 6.490588 3.621395 47 1 0 -2.227502 6.459992 3.592071 48 1 0 -1.333083 7.398194 2.380305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862906 0.000000 3 F 8.714622 5.418185 0.000000 4 O 4.646056 4.234462 4.783078 0.000000 5 N 5.422757 3.916701 5.538717 2.805814 0.000000 6 N 5.875208 5.210157 6.189028 3.065695 1.347842 7 N 7.611272 5.392155 5.444051 4.367983 2.189215 8 N 2.554528 5.226188 7.428123 2.772390 4.306421 9 N 9.348538 12.634442 13.168727 9.007124 10.026447 10 C 7.164636 5.888250 6.085535 3.978631 2.076537 11 C 6.596538 4.084331 5.052939 3.695583 1.347952 12 C 4.077534 3.013859 5.791329 2.418223 1.439192 13 C 4.024851 2.879982 4.873381 1.398304 2.478038 14 C 2.843211 2.987589 5.884636 2.433075 3.831968 15 C 3.720747 3.814893 5.626696 2.923909 5.021864 16 C 1.737435 4.190700 7.170022 2.938041 4.229719 17 C 1.715604 6.278372 9.534951 4.988471 5.865382 18 C 2.543130 6.299328 8.794374 4.084527 5.260500 19 C 8.189821 11.518214 12.267706 7.973500 9.028912 20 C 3.982408 7.579646 9.494140 4.756177 5.943376 21 C 4.703163 8.664452 10.843486 6.081354 6.941031 22 C 6.076478 9.888255 11.639419 6.962801 7.835503 23 C 6.764788 10.159882 11.227431 6.761003 7.866057 24 C 6.291192 9.254700 9.928161 5.596526 6.996883 25 C 4.975415 7.937421 8.991487 4.461678 5.984959 26 C 5.246041 2.374825 3.619991 2.348892 3.001118 27 C 6.417169 3.624646 2.345341 2.637192 3.612107 28 C 7.585786 4.080057 1.338134 4.022628 4.629492 29 C 7.818347 3.615859 2.346952 4.932887 5.117096 30 C 6.893065 2.343499 3.604927 4.785207 4.703391 31 C 5.569083 1.354858 4.063595 3.674901 3.686132 32 H 7.938001 6.962653 6.750807 4.709423 3.118287 33 H 6.803026 3.489618 4.763462 4.164148 2.137333 34 H 4.155240 4.775583 5.736695 0.973684 3.115826 35 H 2.840155 2.258906 6.215951 3.351959 4.125999 36 H 2.453387 7.187511 10.614150 6.052165 6.790116 37 H 4.428946 8.670779 11.367315 6.587743 7.206993 38 H 6.778192 10.750074 12.685334 7.987543 8.689991 39 H 7.116375 9.699437 9.771819 5.778066 7.315536 40 H 4.911486 7.319247 7.985682 3.600196 5.480488 41 H 6.564618 4.511361 2.593065 2.236716 3.702405 42 H 8.854139 4.505737 2.586248 5.975899 6.082548 43 H 7.323783 2.552236 4.506325 5.753580 5.442376 44 H 4.157372 2.306817 6.090423 3.354855 2.077630 45 H 3.481512 3.826061 6.745261 2.735450 2.035668 46 H 4.211332 4.651094 5.515551 2.569156 5.112915 47 H 3.483284 4.396273 6.601408 3.912419 5.936549 48 H 4.615762 3.492110 4.898441 3.310904 5.229826 6 7 8 9 10 6 N 0.000000 7 N 2.263725 0.000000 8 N 4.341217 6.321262 0.000000 9 N 8.993913 11.023149 7.623176 0.000000 10 C 1.320537 1.357545 5.615998 9.703716 0.000000 11 C 2.204914 1.317449 5.583333 11.158507 2.082321 12 C 2.418124 3.593574 3.333946 9.964384 3.456344 13 C 3.285345 4.348501 2.954367 9.976444 4.247245 14 C 4.581816 5.849117 2.474941 10.037627 5.682176 15 C 5.693234 6.839894 3.174174 10.358530 6.702270 16 C 4.650655 6.370798 1.302456 8.884088 5.912454 17 C 5.929249 7.971862 2.304208 7.761570 7.247920 18 C 5.120072 7.256251 1.376531 6.859499 6.414912 19 C 8.059661 10.156632 6.478426 1.161681 8.859939 20 C 5.474315 7.709800 2.456988 5.391659 6.674118 21 C 6.385678 8.648601 3.727501 4.830144 7.547032 22 C 7.094119 9.339449 4.870028 3.507963 8.135220 23 C 7.007060 9.183518 5.080937 2.591399 7.936098 24 C 6.180161 8.298031 4.239215 3.512043 7.101970 25 C 5.359889 7.520050 2.858668 4.834265 6.428211 26 C 4.036515 4.305203 4.417435 11.320677 4.632244 27 C 4.396381 4.328191 5.191036 11.506939 4.711841 28 C 5.485307 4.904314 6.542915 12.825810 5.567532 29 C 6.183968 5.421810 7.205703 13.902184 6.274032 30 C 5.934155 5.398989 6.674560 13.757704 6.213686 31 C 4.929792 4.865717 5.341785 12.530921 5.446084 32 H 2.098697 2.148558 6.224277 9.358133 1.081323 33 H 3.232991 2.146824 6.088920 12.119508 3.143467 34 H 3.107142 4.826537 1.961894 8.136011 4.195232 35 H 5.080125 6.129842 3.319113 10.934125 6.133235 36 H 6.795060 8.868444 3.346602 7.716471 8.102022 37 H 6.768508 9.004628 4.069465 5.634617 7.966841 38 H 7.929473 10.162798 5.831167 3.484731 8.942760 39 H 6.436424 8.414122 4.879560 3.492860 7.220547 40 H 4.951221 6.986411 2.505145 5.651431 5.987837 41 H 4.163664 4.335491 4.943123 10.708552 4.467694 42 H 7.129466 6.141838 8.281572 14.906472 7.096793 43 H 6.733234 6.106494 7.428087 14.660847 7.000704 44 H 3.250874 3.984199 4.059942 10.901006 4.122416 45 H 2.487677 4.185923 2.716231 9.138509 3.728554 46 H 5.559421 6.814838 2.986275 9.628010 6.538393 47 H 6.593682 7.846217 3.479709 10.549661 7.670571 48 H 6.047702 6.847889 4.177115 11.314828 6.911396 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.324560 1.551612 0.000000 14 C 4.762040 2.547611 1.562541 0.000000 15 C 5.821538 3.911754 2.549771 1.531558 0.000000 16 C 5.411961 2.954099 2.511760 1.501181 2.480237 17 C 7.171101 4.752212 4.800027 3.910669 4.681131 18 C 6.593464 4.336955 4.250171 3.666138 4.352794 19 C 10.203290 8.888413 8.893413 8.907449 9.258902 20 C 7.271571 5.301027 5.255687 4.925293 5.481037 21 C 8.272617 6.345719 6.502025 6.139194 6.773065 22 C 9.127639 7.417065 7.563755 7.334288 7.885208 23 C 9.096834 7.600964 7.594359 7.530697 7.930666 24 C 8.192143 6.751796 6.558848 6.582068 6.864817 25 C 7.234405 5.558715 5.305986 5.221451 5.556668 26 C 3.230087 2.504413 1.521252 2.531925 2.999705 27 C 3.569381 3.558460 2.528500 3.625192 3.677296 28 C 4.230458 4.694258 3.802970 4.775309 4.685167 29 C 4.586033 5.051952 4.343662 5.124991 5.128592 30 C 4.320818 4.372155 3.842950 4.418879 4.665499 31 C 3.655310 3.097688 2.557473 3.116085 3.629364 32 H 3.125896 4.441726 5.175436 6.581364 7.545497 33 H 1.081488 2.862222 3.513086 4.834661 5.835924 34 H 4.224272 2.612164 1.920599 2.522094 3.114153 35 H 4.919155 2.756638 2.168312 1.093926 2.157347 36 H 8.097607 5.711115 5.859852 4.948272 5.682708 37 H 8.542998 6.506343 6.797180 6.307362 7.053578 38 H 9.976048 8.282511 8.528628 8.268712 8.867352 39 H 8.417923 7.205832 6.898389 7.057215 7.205114 40 H 6.667359 5.065805 4.582025 4.589902 4.777546 41 H 3.818521 3.793165 2.718175 3.868240 3.826016 42 H 5.414236 6.097531 5.427262 6.178214 6.098785 43 H 5.003083 5.053284 4.690702 5.090451 5.379621 44 H 2.758359 1.092000 2.186505 2.829811 4.238492 45 H 3.312823 1.091709 2.178384 2.733865 4.167911 46 H 5.954809 4.192835 2.757987 2.160457 1.092076 47 H 6.793691 4.714325 3.506084 2.173476 1.093147 48 H 5.798367 4.234291 2.812043 2.169763 1.092946 16 17 18 19 20 16 C 0.000000 17 C 2.431635 0.000000 18 C 2.227065 1.371080 0.000000 19 C 7.731684 6.613828 5.697838 0.000000 20 C 3.591260 2.536232 1.467985 4.229990 0.000000 21 C 4.719334 3.032362 2.501750 3.717454 1.401130 22 C 5.973006 4.409427 3.771981 2.451861 2.422373 23 C 6.318621 5.208961 4.268136 1.429722 2.800273 24 C 5.530916 4.941823 3.759060 2.453583 2.421991 25 C 4.147820 3.761042 2.481829 3.719801 1.400696 26 C 3.852791 6.226899 5.739579 10.265924 6.742929 27 C 4.873250 7.233856 6.554280 10.517444 7.367814 28 C 6.129230 8.526822 7.908865 11.856976 8.750525 29 C 6.570014 8.971560 8.541851 12.893620 9.534126 30 C 5.856052 8.187027 7.939928 12.698282 9.067053 31 C 4.508425 6.820125 6.580737 11.450712 7.731548 32 H 6.688421 7.830423 6.908583 8.610154 6.949643 33 H 5.700559 7.607725 7.159592 11.135867 7.986750 34 H 2.483535 4.219829 3.197821 7.076853 3.786449 35 H 2.118834 4.259079 4.327735 9.790456 5.694046 36 H 3.491332 1.080413 2.212002 6.608822 2.937743 37 H 4.827951 2.745124 2.728074 4.583886 2.160442 38 H 6.864534 5.076595 4.648545 2.669480 3.407066 39 H 6.172367 5.881469 4.629474 2.673088 3.406300 40 H 3.761143 4.026016 2.677753 4.596307 2.148621 41 H 4.897230 7.141797 6.285978 9.762303 6.913186 42 H 7.636795 10.040786 9.621015 13.913826 10.607259 43 H 6.494986 8.736974 8.632590 13.583354 9.834358 44 H 3.382120 5.117596 4.973255 9.810068 6.076418 45 H 2.537467 3.880409 3.478206 8.047680 4.408159 46 H 2.759008 4.803027 4.190950 8.565462 5.084071 47 H 2.698399 4.505323 4.412790 9.441760 5.596055 48 H 3.433147 5.713519 5.405725 10.231416 6.524653 21 22 23 24 25 21 C 0.000000 22 C 1.384480 0.000000 23 C 2.410878 1.401184 0.000000 24 C 2.785722 2.423105 1.400175 0.000000 25 C 2.412431 2.786968 2.411583 1.385469 0.000000 26 C 8.012645 9.050723 9.006056 7.897741 6.689860 27 C 8.695182 9.599908 9.356560 8.136391 7.054907 28 C 10.078996 10.984766 10.719817 9.480429 8.422852 29 C 10.824661 11.830424 11.693690 10.510533 9.371441 30 C 10.292337 11.397867 11.423708 10.334727 9.106918 31 C 8.933825 10.062938 10.147831 9.108618 7.848829 32 H 7.726889 8.141019 7.833186 7.056218 6.582981 33 H 9.019558 9.958606 9.980693 9.054757 8.017010 34 H 5.113263 5.994088 5.829337 4.705884 3.525489 35 H 6.797102 8.064183 8.390541 7.529028 6.155310 36 H 2.933235 4.254277 5.276080 5.284484 4.287103 37 H 1.085479 2.134145 3.389807 3.870904 3.400427 38 H 2.148741 1.084831 2.155053 3.404421 3.871747 39 H 3.870549 3.404781 2.154406 1.084847 2.148801 40 H 3.393077 3.871264 3.396383 2.145405 1.084329 41 H 8.258582 9.048231 8.672532 7.399894 6.420352 42 H 11.903657 12.898419 12.733788 11.531221 10.414075 43 H 11.011631 12.169628 12.280151 11.238612 9.978206 44 H 7.040377 8.189139 8.495015 7.714865 6.486355 45 H 5.352377 6.446697 6.739608 6.015473 4.828336 46 H 6.441236 7.424493 7.300311 6.139603 4.911765 47 H 6.796892 7.949315 8.099132 7.127964 5.817885 48 H 7.831901 8.930422 8.926090 7.808622 6.529159 26 27 28 29 30 26 C 0.000000 27 C 1.393973 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822834 2.428169 1.386445 0.000000 30 C 2.442100 2.787229 2.384887 1.390764 0.000000 31 C 1.395189 2.381262 2.725476 2.394188 1.384442 32 H 5.611020 5.559921 6.390485 7.185495 7.225532 33 H 3.025305 3.438791 3.827218 3.878758 3.505583 34 H 3.193738 3.607717 4.993599 5.873770 5.631556 35 H 2.748981 4.031469 4.988184 5.038065 4.081659 36 H 7.280646 8.309325 9.596955 10.010475 9.180863 37 H 8.314925 9.137446 10.505981 11.136388 10.479844 38 H 10.029771 10.623282 12.008920 12.824362 12.346135 39 H 8.121702 8.175674 9.467846 10.592272 10.558329 40 H 5.868413 6.119080 7.467173 8.466125 8.293028 41 H 2.144740 1.082705 2.149708 3.405266 3.869831 42 H 3.906589 3.402535 2.144757 1.084042 2.166090 43 H 3.408499 3.871017 3.383733 2.166643 1.084403 44 H 2.715394 3.948820 4.877195 4.928698 4.004537 45 H 3.453041 4.474025 5.692960 6.109538 5.407976 46 H 3.322147 3.669982 4.771090 5.480060 5.254024 47 H 4.008696 4.737726 5.665671 5.992415 5.434269 48 H 2.662291 3.191977 3.949668 4.272295 3.887222 31 32 33 34 35 31 C 0.000000 32 H 6.490518 0.000000 33 H 3.052119 4.158308 0.000000 34 H 4.430702 4.822430 4.808187 0.000000 35 H 2.807483 7.106706 4.793268 3.518955 0.000000 36 H 7.816850 8.632045 8.543907 5.258286 5.204868 37 H 9.100246 8.215757 9.227920 5.649199 6.812205 38 H 10.996905 8.904855 10.813060 7.019750 8.936683 39 H 9.407918 7.081869 9.301490 4.984556 8.066279 40 H 7.091756 6.215686 7.405879 2.731297 5.606479 41 H 3.368358 5.172594 3.973104 3.164636 4.516610 42 H 3.389510 7.965203 4.643209 6.927120 6.047160 43 H 2.133469 8.031928 4.069379 6.551274 4.550160 44 H 2.775210 5.156280 2.734506 3.611970 2.594762 45 H 4.087974 4.572760 3.812833 2.518273 3.038832 46 H 4.258804 7.272871 6.122121 2.676320 3.059560 47 H 4.439994 8.507092 6.782990 3.933775 2.523635 48 H 3.086855 7.800475 5.644777 3.769841 2.476797 36 37 38 39 40 36 H 0.000000 37 H 2.313612 0.000000 38 H 4.718768 2.461868 0.000000 39 H 6.299324 4.955675 4.297977 0.000000 40 H 4.754571 4.294936 4.956057 2.478387 0.000000 41 H 8.218151 8.812445 10.093408 7.335870 5.439377 42 H 11.075735 12.220328 13.896866 11.572310 9.489623 43 H 9.680670 11.114359 13.085721 11.515849 9.207456 44 H 6.009832 7.058768 9.000152 8.226154 6.039552 45 H 4.787020 5.462872 7.270889 6.585901 4.512193 46 H 5.816226 6.879695 8.452453 6.364711 4.026339 47 H 5.399220 6.987036 8.883077 7.543717 5.151961 48 H 6.713407 8.115228 9.923381 8.071434 5.684067 41 42 43 44 45 41 H 0.000000 42 H 4.288375 0.000000 43 H 4.953658 2.529262 0.000000 44 H 4.433348 5.925664 4.484011 0.000000 45 H 4.548273 7.165877 6.054900 1.776256 0.000000 46 H 3.505731 6.442910 6.090342 4.754877 4.373874 47 H 4.904040 6.914344 6.016657 4.936795 4.823204 48 H 3.546287 5.176078 4.590295 4.427762 4.729057 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773246 1.774426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340535 0.0735342 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5039054748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4664899058 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000224 0.000032 -0.000027 Rot= 1.000000 -0.000001 -0.000002 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001761 -0.000002490 0.000001817 2 9 -0.000002989 -0.000000228 0.000000341 3 9 -0.000000310 0.000001488 0.000001666 4 8 -0.000002102 0.000003333 -0.000000801 5 7 0.000001635 0.000007974 -0.000001795 6 7 0.000002133 -0.000001969 -0.000002359 7 7 -0.000004570 0.000001164 -0.000009233 8 7 0.000003925 0.000008025 -0.000000573 9 7 0.000000163 0.000000763 0.000001201 10 6 -0.000006093 -0.000001205 0.000009416 11 6 -0.000001199 -0.000004224 0.000003279 12 6 -0.000001692 -0.000003996 -0.000000711 13 6 0.000003273 0.000006863 0.000002902 14 6 -0.000000568 0.000004678 -0.000004616 15 6 -0.000002849 -0.000002075 -0.000002682 16 6 -0.000001811 -0.000006222 -0.000000015 17 6 -0.000002432 0.000002407 0.000000039 18 6 -0.000007600 -0.000005925 -0.000004159 19 6 -0.000006371 0.000003288 -0.000007186 20 6 -0.000000867 -0.000001463 0.000005006 21 6 0.000002630 -0.000001874 0.000006426 22 6 0.000000311 -0.000000782 -0.000003452 23 6 0.000001771 -0.000000759 0.000007819 24 6 0.000000377 -0.000000818 0.000004859 25 6 0.000003890 -0.000000067 0.000001125 26 6 0.000001989 -0.000000946 -0.000000094 27 6 -0.000004541 0.000000065 0.000000020 28 6 0.000001772 0.000000787 0.000000434 29 6 0.000000989 -0.000000876 -0.000000195 30 6 -0.000000656 -0.000000699 -0.000002008 31 6 0.000008439 -0.000003168 0.000000232 32 1 0.000002350 0.000001856 0.000002122 33 1 0.000002413 0.000000770 0.000005214 34 1 0.000000028 0.000000914 -0.000001189 35 1 0.000001007 -0.000001797 -0.000000030 36 1 0.000001388 0.000001131 -0.000003505 37 1 0.000000583 -0.000001573 -0.000001397 38 1 -0.000001007 0.000000413 -0.000003945 39 1 0.000000238 -0.000000097 -0.000001901 40 1 0.000000578 -0.000000306 -0.000004045 41 1 -0.000000182 0.000001521 0.000001009 42 1 -0.000000323 0.000001489 0.000000797 43 1 -0.000000384 0.000001710 -0.000000278 44 1 0.000001970 -0.000003904 -0.000000349 45 1 0.000000850 0.000001182 -0.000001922 46 1 0.000002121 -0.000001058 0.000000470 47 1 -0.000000211 -0.000002386 -0.000000835 48 1 0.000000176 -0.000000913 0.000003081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009416 RMS 0.000003087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009364 RMS 0.000001877 Search for a local minimum. Step number 146 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= 2.76D-09 DEPred=-1.94D-11 R=-1.42D+02 Trust test=-1.42D+02 RLast= 4.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00203 0.00244 0.00272 0.00326 0.00404 Eigenvalues --- 0.00693 0.00822 0.00989 0.01311 0.01450 Eigenvalues --- 0.01571 0.01679 0.01761 0.01863 0.01933 Eigenvalues --- 0.02002 0.02057 0.02120 0.02136 0.02161 Eigenvalues --- 0.02166 0.02188 0.02218 0.02236 0.02243 Eigenvalues --- 0.02281 0.02334 0.02370 0.02429 0.02439 Eigenvalues --- 0.02629 0.03289 0.03445 0.04054 0.04664 Eigenvalues --- 0.04758 0.04877 0.05014 0.05196 0.05417 Eigenvalues --- 0.05566 0.05608 0.06161 0.06696 0.07207 Eigenvalues --- 0.07522 0.07696 0.08433 0.08955 0.10518 Eigenvalues --- 0.11471 0.12379 0.13126 0.14060 0.14293 Eigenvalues --- 0.14861 0.15223 0.15257 0.15422 0.15581 Eigenvalues --- 0.15799 0.15815 0.15940 0.16446 0.16982 Eigenvalues --- 0.17314 0.18878 0.19184 0.19525 0.20622 Eigenvalues --- 0.20864 0.21274 0.21852 0.22176 0.22351 Eigenvalues --- 0.22642 0.22905 0.23244 0.23651 0.23861 Eigenvalues --- 0.24646 0.24918 0.25169 0.26101 0.26453 Eigenvalues --- 0.27570 0.28546 0.29940 0.30304 0.30757 Eigenvalues --- 0.31524 0.31884 0.32494 0.33641 0.33887 Eigenvalues --- 0.34036 0.34251 0.34404 0.34728 0.34803 Eigenvalues --- 0.35142 0.35279 0.35393 0.35548 0.35657 Eigenvalues --- 0.36012 0.36357 0.36607 0.36868 0.37560 Eigenvalues --- 0.38417 0.38762 0.39151 0.40365 0.41451 Eigenvalues --- 0.42359 0.43205 0.43845 0.44622 0.44774 Eigenvalues --- 0.45869 0.46279 0.46741 0.47084 0.47946 Eigenvalues --- 0.48467 0.48820 0.49717 0.51167 0.51544 Eigenvalues --- 0.52605 0.52633 0.53837 0.55753 0.55948 Eigenvalues --- 0.58872 0.65066 1.24707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.32259036D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02789674D-03 Quartic linear search produced a step of -0.99326. Iteration 1 RMS(Cart)= 0.00018359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 -0.00000 3.28327 R2 3.24202 -0.00000 -0.00001 -0.00000 -0.00001 3.24201 R3 2.56031 0.00000 0.00001 0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 -0.00000 -0.00001 2.64240 R6 1.84000 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00001 -0.00000 0.00001 2.54706 R8 2.54726 -0.00001 -0.00002 0.00000 -0.00002 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00001 -0.00000 -0.00001 2.49545 R11 2.56539 0.00001 0.00002 -0.00000 0.00002 2.56541 R12 2.48962 -0.00000 -0.00001 0.00000 -0.00001 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00001 -0.00000 0.00001 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04340 0.00000 0.00001 -0.00000 0.00001 2.04341 R17 2.04372 -0.00001 -0.00001 0.00000 -0.00001 2.04370 R18 2.93212 -0.00000 -0.00002 0.00000 -0.00002 2.93210 R19 2.06358 -0.00000 -0.00001 0.00000 -0.00001 2.06357 R20 2.06303 -0.00000 -0.00001 -0.00000 -0.00001 2.06302 R21 2.95278 0.00001 0.00001 -0.00000 0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00001 2.87474 R23 2.89422 0.00000 0.00001 0.00000 0.00001 2.89423 R24 2.83682 0.00000 0.00001 0.00000 0.00001 2.83683 R25 2.06722 -0.00000 -0.00001 0.00000 -0.00001 2.06721 R26 2.06372 0.00000 0.00001 0.00000 0.00001 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06537 -0.00000 -0.00001 0.00000 -0.00001 2.06536 R29 2.59097 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04169 -0.00000 -0.00001 -0.00000 -0.00001 2.04168 R31 2.77409 0.00001 0.00002 0.00000 0.00002 2.77411 R32 2.70178 -0.00001 -0.00002 0.00000 -0.00002 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64693 0.00000 0.00001 0.00000 0.00001 2.64694 R35 2.61629 -0.00001 -0.00001 0.00000 -0.00001 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00001 -0.00000 -0.00001 2.64784 R38 2.05003 -0.00000 -0.00001 0.00000 -0.00001 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00001 -0.00000 0.00001 2.04910 R43 2.63423 -0.00000 -0.00001 0.00000 -0.00001 2.63422 R44 2.63653 -0.00000 -0.00001 0.00000 -0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04922 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 -0.00000 -0.00001 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10023 -0.00000 -0.00001 0.00000 -0.00001 2.10022 A5 2.26390 0.00000 0.00001 -0.00000 0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78417 -0.00000 -0.00001 0.00000 -0.00001 1.78416 A8 1.96240 -0.00000 -0.00001 0.00000 -0.00001 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12028 0.00000 0.00001 -0.00000 0.00001 2.12029 A11 2.14883 -0.00000 -0.00001 0.00000 -0.00001 2.14882 A12 1.92744 0.00000 0.00001 -0.00000 0.00001 1.92745 A13 2.14416 0.00000 0.00001 -0.00000 0.00001 2.14417 A14 2.21158 -0.00000 -0.00002 0.00000 -0.00002 2.21157 A15 1.95208 0.00001 0.00001 0.00000 0.00001 1.95209 A16 1.91235 0.00000 0.00001 -0.00000 0.00001 1.91235 A17 1.85492 -0.00000 -0.00002 0.00000 -0.00002 1.85490 A18 1.92673 -0.00000 -0.00002 -0.00000 -0.00002 1.92671 A19 1.91588 -0.00000 0.00001 -0.00000 0.00001 1.91590 A20 1.89999 0.00000 0.00000 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3.14123 -0.00000 -0.00003 0.00000 -0.00003 3.14120 D119 -3.13985 0.00000 0.00003 -0.00000 0.00003 -3.13982 D120 0.00185 -0.00000 -0.00001 0.00000 -0.00001 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00104 -0.00000 -0.00001 0.00000 -0.00000 0.00103 D123 -0.00789 0.00000 0.00003 0.00000 0.00003 -0.00786 D124 -3.14065 0.00000 0.00003 -0.00000 0.00003 -3.14062 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000986 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-2.796195D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989593 7.932642 6.655185 2 9 0 -2.048452 10.786330 2.831789 3 9 0 2.369580 9.510061 -0.033308 4 8 0 1.063258 8.401858 4.432466 5 7 0 1.116166 11.122824 5.115052 6 7 0 2.082073 10.826776 6.007276 7 7 0 2.796604 12.409250 4.554802 8 7 0 -0.504010 7.371630 6.474172 9 7 0 3.790340 4.335424 11.992568 10 6 0 3.063921 11.625403 5.630479 11 6 0 1.562601 12.059142 4.254265 12 6 0 -0.124540 10.393499 5.118207 13 6 0 -0.076255 9.167875 4.167952 14 6 0 -1.366548 8.305736 4.350765 15 6 0 -1.345555 7.084256 3.427061 16 6 0 -1.491310 7.859254 5.778577 17 6 0 -2.204458 7.262012 8.025254 18 6 0 -0.879872 7.033823 7.754588 19 6 0 3.001858 4.798016 11.275765 20 6 0 0.115776 6.469315 8.673839 21 6 0 -0.119573 6.404954 10.053562 22 6 0 0.820873 5.856416 10.908801 23 6 0 2.028331 5.364760 10.395359 24 6 0 2.278115 5.434461 9.019409 25 6 0 1.329001 5.981845 8.171423 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163758 9.344265 1.971465 28 6 0 1.277953 9.821956 0.674977 29 6 0 0.301310 10.612552 0.089010 30 6 0 -0.827806 10.929831 0.836443 31 6 0 -0.939403 10.449651 2.130141 32 1 0 4.007958 11.647148 6.157347 33 1 0 0.960231 12.445485 3.443406 34 1 0 0.944307 8.018623 5.319618 35 1 0 -2.230679 8.930543 4.106713 36 1 0 -2.751819 7.052544 8.932889 37 1 0 -1.038897 6.806121 10.468493 38 1 0 0.634298 5.812733 11.976570 39 1 0 3.215047 5.056911 8.623794 40 1 0 1.516986 6.032257 7.104698 41 1 0 1.949466 8.739791 2.406807 42 1 0 0.429794 10.968740 -0.926750 43 1 0 -1.624428 11.544386 0.431908 44 1 0 -0.941865 11.060912 4.837150 45 1 0 -0.279907 10.058408 6.145531 46 1 0 -0.449800 6.490512 3.621297 47 1 0 -2.227596 6.459942 3.592026 48 1 0 -1.333202 7.398126 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646099 4.234456 4.783067 0.000000 5 N 5.422778 3.916800 5.538742 2.805776 0.000000 6 N 5.875167 5.210239 6.189107 3.065654 1.347844 7 N 7.611287 5.392329 5.444116 4.367911 2.189211 8 N 2.554530 5.226129 7.428170 2.772411 4.306232 9 N 9.348536 12.634301 13.168794 9.007109 10.025978 10 C 7.164603 5.888384 6.085661 3.978584 2.076536 11 C 6.596581 4.084507 5.052951 3.695515 1.347943 12 C 4.077578 3.013878 5.791304 2.418210 1.439193 13 C 4.024880 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987579 5.884653 2.433078 3.831969 15 C 3.720673 3.814940 5.626803 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715597 6.278314 9.534986 4.988520 5.865295 18 C 2.543125 6.299272 8.794431 4.084576 5.260346 19 C 8.189818 11.518084 12.267774 7.973492 9.028478 20 C 3.982412 7.579581 9.494218 4.756226 5.943138 21 C 4.703171 8.664354 10.843547 6.081400 6.940765 22 C 6.076481 9.888135 11.639475 6.962826 7.835163 23 C 6.764797 10.159782 11.227514 6.761022 7.865684 24 C 6.291201 9.254638 9.928271 5.596550 6.996542 25 C 4.975424 7.937377 8.991593 4.461713 5.984678 26 C 5.246049 2.374825 3.619987 2.348882 3.001181 27 C 6.417182 3.624639 2.345338 2.637187 3.612157 28 C 7.585798 4.080052 1.338132 4.022623 4.629546 29 C 7.818350 3.615856 2.346953 4.932884 5.117173 30 C 6.893056 2.343497 3.604925 4.785202 4.703485 31 C 5.569078 1.354863 4.063583 3.674889 3.686220 32 H 7.937954 6.962791 6.750973 4.709393 3.118294 33 H 6.803115 3.489849 4.763457 4.164106 2.137323 34 H 4.155322 4.775574 5.736689 0.973682 3.115677 35 H 2.840153 2.258889 6.215946 3.351961 4.126041 36 H 2.453374 7.187440 10.614179 6.052211 6.790019 37 H 4.428948 8.670669 11.367358 6.587795 7.206771 38 H 6.778182 10.749923 12.685370 7.987558 8.689631 39 H 7.116376 9.699380 9.771938 5.778070 7.315181 40 H 4.911494 7.319242 7.985811 3.600236 5.480257 41 H 6.564640 4.511350 2.593063 2.236707 3.702408 42 H 8.854141 4.505729 2.586262 5.975898 6.082616 43 H 7.323766 2.552230 4.506329 5.753573 5.442464 44 H 4.157464 2.306817 6.090334 3.354826 2.077632 45 H 3.481526 3.826030 6.745259 2.735478 2.035654 46 H 4.211266 4.651136 5.515680 2.569160 5.112912 47 H 3.483163 4.396326 6.601538 3.912428 5.936566 48 H 4.615687 3.492193 4.898574 3.310916 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321048 0.000000 9 N 8.993306 11.022457 7.623168 0.000000 10 C 1.320533 1.357555 5.615740 9.702972 0.000000 11 C 2.204910 1.317445 5.583157 11.157956 2.082320 12 C 2.418122 3.593572 3.333816 9.964106 3.456342 13 C 3.285338 4.348504 2.954339 9.976360 4.247251 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693206 6.839945 3.174219 10.358639 6.702279 16 C 4.650543 6.370738 1.302456 8.884081 5.912355 17 C 5.929091 7.971745 2.304212 7.761579 7.247754 18 C 5.119834 7.256054 1.376536 6.859498 6.414667 19 C 8.059090 10.156001 6.478418 1.161681 8.859251 20 C 5.473970 7.709483 2.456998 5.391649 6.673743 21 C 6.385310 8.648238 3.727504 4.830126 7.546614 22 C 7.093663 9.338975 4.870023 3.507948 8.134689 23 C 7.006553 9.182984 5.080943 2.591387 7.935502 24 C 6.179679 8.297544 4.239231 3.512034 7.101415 25 C 5.359478 7.519664 2.858687 4.834257 6.427760 26 C 4.036584 4.305300 4.417425 11.320622 4.632348 27 C 4.396465 4.328274 5.191060 11.506951 4.711963 28 C 5.485406 4.904430 6.542946 12.825833 5.567683 29 C 6.184083 5.421985 7.205720 13.902171 6.274214 30 C 5.934268 5.399188 6.674551 13.757638 6.213867 31 C 4.929880 4.865877 5.341758 12.530830 5.446225 32 H 2.098706 2.148565 6.224009 9.357268 1.081327 33 H 3.232983 2.146807 6.088805 12.119026 3.143459 34 H 3.106945 4.826340 1.961942 8.135977 4.195028 35 H 5.080124 6.129907 3.319105 10.934098 6.133263 36 H 6.794891 8.868311 3.346603 7.716491 8.101838 37 H 6.768203 9.004325 4.069460 5.634597 7.966491 38 H 7.929007 10.162295 5.831149 3.484723 8.942208 39 H 6.435925 8.413601 4.879568 3.492871 7.219963 40 H 4.950865 6.986088 2.505176 5.651430 5.987455 41 H 4.163708 4.335488 4.943164 10.708599 4.467754 42 H 7.129579 6.142009 8.281596 14.906473 7.096977 43 H 6.733338 6.106699 7.428067 14.660754 7.000880 44 H 3.250879 3.984205 4.059847 10.900732 4.122420 45 H 2.487660 4.185904 2.716064 9.138233 3.728530 46 H 5.559358 6.814839 2.986336 9.628155 6.538360 47 H 6.593626 7.846260 3.479754 10.549798 7.670556 48 H 6.047743 6.848023 4.177154 11.314939 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511769 1.501186 2.480221 17 C 7.171021 4.752177 4.800035 3.910668 4.681099 18 C 6.593312 4.336871 4.250168 3.666146 4.352803 19 C 10.202788 8.888156 8.893338 8.907451 9.258998 20 C 7.271321 5.300895 5.255675 4.925311 5.481087 21 C 8.272327 6.345569 6.502001 6.139203 6.773109 22 C 9.127258 7.416867 7.563706 7.334291 7.885267 23 C 9.096411 7.600750 7.594311 7.530714 7.930759 24 C 8.191762 6.751606 6.558817 6.582099 6.864923 25 C 7.234103 5.558561 5.305970 5.221483 5.556755 26 C 3.230170 2.504412 1.521249 2.531927 2.999773 27 C 3.569427 3.558453 2.528498 3.625197 3.677370 28 C 4.230523 4.694245 3.802969 4.775324 4.685271 29 C 4.586156 5.051945 4.343663 5.125007 5.128705 30 C 4.320984 4.372155 3.842951 4.418889 4.665599 31 C 3.655460 3.097691 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175450 6.581344 7.545499 33 H 1.081482 2.862225 3.513118 4.834741 5.836069 34 H 4.224105 2.612095 1.920589 2.522134 3.114207 35 H 4.919235 2.756661 2.168321 1.093923 2.157348 36 H 8.097516 5.711074 5.859854 4.948265 5.682669 37 H 8.542754 6.506219 6.797159 6.307360 7.053592 38 H 9.975639 8.282294 8.528563 8.268697 8.867395 39 H 8.417518 7.205633 6.898349 7.057241 7.205224 40 H 6.667113 5.065687 4.582029 4.589948 4.777641 41 H 3.818489 3.793144 2.718168 3.868246 3.826079 42 H 5.414346 6.097515 5.427263 6.178235 6.098914 43 H 5.003253 5.053277 4.690700 5.090461 5.379728 44 H 2.758364 1.091995 2.186480 2.829826 4.238527 45 H 3.312802 1.091705 2.178380 2.733831 4.167885 46 H 5.954834 4.192832 2.758014 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798513 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265876 6.742932 27 C 4.873268 7.233879 6.554317 10.517461 7.367864 28 C 6.129253 8.526843 7.908905 11.857003 8.750579 29 C 6.570031 8.971563 8.541871 12.893613 9.534155 30 C 5.856054 8.187006 7.939919 12.698225 9.067046 31 C 4.508419 6.820099 6.580716 11.450631 7.731523 32 H 6.688315 7.830236 6.908315 8.609358 6.949228 33 H 5.700578 7.607691 7.159493 11.135433 7.986560 34 H 2.483601 4.219911 3.197896 7.076829 3.786505 35 H 2.118834 4.259067 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745138 2.728080 4.583871 2.160437 38 H 6.864516 5.076598 4.648538 2.669479 3.407052 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761165 4.026023 2.677764 4.596302 2.148630 41 H 4.897256 7.141839 6.286035 9.762353 6.913260 42 H 7.636815 10.040791 9.621040 13.913832 10.607296 43 H 6.494982 8.736937 8.632565 13.583272 9.834332 44 H 3.382128 5.117595 4.973201 9.809820 6.076310 45 H 2.537407 3.880346 3.478094 8.047422 4.408003 46 H 2.758995 4.803006 4.190971 8.565592 5.084142 47 H 2.698369 4.505259 4.412779 9.441876 5.596096 48 H 3.433132 5.713484 5.405732 10.231512 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006034 7.897745 6.689876 27 C 8.695216 9.599929 9.356598 8.136453 7.054974 28 C 10.079029 10.984789 10.719864 9.480505 8.422931 29 C 10.824662 11.830412 11.693705 10.510585 9.371499 30 C 10.292298 11.397811 11.423678 10.334736 9.106938 31 C 8.933772 10.062865 10.147777 9.108598 7.848824 32 H 7.726422 8.140418 7.832501 7.055582 6.582475 33 H 9.019321 9.958282 9.980338 9.054451 8.016781 34 H 5.113316 5.994110 5.829344 4.705889 3.525514 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933258 4.254302 5.276103 5.284498 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258647 9.048286 8.672602 7.399981 6.420440 42 H 11.903663 12.898414 12.733816 11.531288 10.414147 43 H 11.011566 12.169544 12.280097 11.238603 9.978212 44 H 7.040245 8.188954 8.494816 7.714694 6.486226 45 H 5.352209 6.446488 6.739387 6.015275 4.828167 46 H 6.441305 7.424581 7.300436 6.139738 4.911876 47 H 6.796928 7.949377 8.099239 7.128080 5.817975 48 H 7.831941 8.930477 8.926184 7.808731 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611136 5.560068 6.390668 7.185704 7.225731 33 H 3.025410 3.438838 3.827277 3.878891 3.505787 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031457 4.988178 5.038060 4.081650 36 H 7.280636 8.309341 9.596968 10.010466 9.180829 37 H 8.314902 9.137469 10.505998 11.136369 10.479787 38 H 10.029714 10.623284 12.008920 12.824321 12.346047 39 H 8.121704 8.175736 9.467929 10.592334 10.558347 40 H 5.868456 6.119170 7.467280 8.466218 8.293088 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928625 4.004479 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322215 3.670071 4.771211 5.480185 5.254127 47 H 4.008766 4.737807 5.665791 5.992550 5.434387 48 H 2.662393 3.192077 3.949806 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822234 4.808069 0.000000 35 H 2.807475 7.106731 4.793401 3.518988 0.000000 36 H 7.816813 8.631836 8.543860 5.258364 5.204848 37 H 9.100182 8.215367 9.227718 5.649263 6.812177 38 H 10.996804 8.904231 10.812702 7.019763 8.936638 39 H 9.407902 7.081193 9.301163 4.984534 8.066286 40 H 7.091786 6.215257 7.405709 2.731322 5.606511 41 H 3.368342 5.172685 3.973071 3.164632 4.516600 42 H 3.389504 7.965421 4.643318 6.927122 6.047157 43 H 2.133472 8.032123 4.069590 6.551268 4.550154 44 H 2.775166 5.156291 2.734508 3.611917 2.594812 45 H 4.087953 4.572747 3.812814 2.518245 3.038810 46 H 4.258877 7.272830 6.122217 2.676369 3.059560 47 H 4.440082 8.507062 6.783145 3.933831 2.523645 48 H 3.086977 7.800563 5.644999 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754573 4.294941 4.956053 2.478379 0.000000 41 H 8.218189 8.812501 10.093448 7.335954 5.439482 42 H 11.075727 12.220311 13.896830 11.572391 9.489731 43 H 9.680616 11.114272 13.085600 11.515852 9.207506 44 H 6.009827 7.058659 8.999944 8.225972 6.039461 45 H 4.786954 5.462732 7.270664 6.585701 4.512063 46 H 5.816199 6.879733 8.452529 6.364848 4.026453 47 H 5.399148 6.987033 8.883124 7.543841 5.152055 48 H 6.713362 8.115237 9.923420 8.071551 5.684167 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505813 6.443054 6.090451 4.754890 4.373843 47 H 4.904111 6.914500 6.016788 4.936837 4.823156 48 H 3.546361 5.176249 4.590452 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087621611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713467756 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000003 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000225 -0.000041 0.000037 Rot= 1.000000 0.000001 0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000786 -0.000000683 2 9 -0.000000040 -0.000000327 -0.000000244 3 9 0.000000748 0.000000860 0.000000425 4 8 0.000000301 0.000000144 0.000000190 5 7 -0.000000422 0.000000332 0.000000125 6 7 -0.000000690 0.000000314 0.000000665 7 7 -0.000000796 0.000000747 0.000000548 8 7 0.000000140 -0.000000298 -0.000000157 9 7 -0.000000147 0.000000249 0.000000410 10 6 -0.000000763 0.000000447 0.000000714 11 6 -0.000000597 0.000000371 0.000000501 12 6 -0.000000468 -0.000000111 0.000000102 13 6 0.000000072 0.000000175 -0.000000008 14 6 0.000000234 -0.000000316 -0.000000360 15 6 0.000000635 -0.000000249 -0.000000464 16 6 -0.000000003 -0.000000387 -0.000000418 17 6 -0.000000204 -0.000000788 -0.000000495 18 6 0.000000021 -0.000000496 -0.000000200 19 6 -0.000000226 0.000000218 0.000000094 20 6 -0.000000155 -0.000000248 -0.000000168 21 6 -0.000000374 -0.000000409 -0.000000313 22 6 -0.000000475 -0.000000238 -0.000000105 23 6 -0.000000129 0.000000005 0.000000144 24 6 0.000000126 0.000000159 0.000000085 25 6 -0.000000010 0.000000060 -0.000000003 26 6 0.000000291 0.000000048 -0.000000068 27 6 0.000000401 0.000000483 0.000000237 28 6 0.000000494 0.000000570 0.000000280 29 6 0.000000492 0.000000377 0.000000172 30 6 0.000000313 0.000000061 -0.000000055 31 6 0.000000156 -0.000000068 -0.000000078 32 1 -0.000000770 0.000000776 0.000000917 33 1 -0.000000476 0.000000241 0.000000437 34 1 0.000000169 0.000000121 0.000000068 35 1 0.000000125 -0.000000470 -0.000000410 36 1 -0.000000253 -0.000000925 -0.000000710 37 1 -0.000000427 -0.000000697 -0.000000380 38 1 -0.000000537 -0.000000410 -0.000000135 39 1 0.000000242 0.000000410 0.000000250 40 1 0.000000290 0.000000138 0.000000017 41 1 0.000000477 0.000000595 0.000000295 42 1 0.000000577 0.000000469 0.000000202 43 1 0.000000221 -0.000000086 -0.000000132 44 1 -0.000000388 -0.000000253 -0.000000027 45 1 -0.000000444 -0.000000171 -0.000000039 46 1 0.000000819 -0.000000037 -0.000000250 47 1 0.000000797 -0.000000456 -0.000000602 48 1 0.000000792 -0.000000148 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000925 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000037 Search for a local minimum. Step number 147 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 51 52 53 54 55 56 57 59 60 61 62 63 64 66 67 68 69 72 73 74 75 76 78 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 129 130 132 133 134 135 136 137 139 141 142 143 144 145 146 147 DE= -2.77D-09 DEPred=-2.80D-09 R= 9.89D-01 Trust test= 9.89D-01 RLast= 4.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00017 0.00200 0.00281 0.00335 0.00402 Eigenvalues --- 0.00668 0.00835 0.00991 0.01369 0.01448 Eigenvalues --- 0.01605 0.01649 0.01829 0.01892 0.01914 Eigenvalues --- 0.02001 0.02088 0.02111 0.02138 0.02164 Eigenvalues --- 0.02177 0.02211 0.02225 0.02233 0.02261 Eigenvalues --- 0.02275 0.02325 0.02371 0.02412 0.02527 Eigenvalues --- 0.02667 0.03239 0.03445 0.03925 0.04482 Eigenvalues --- 0.04614 0.04945 0.05079 0.05225 0.05527 Eigenvalues --- 0.05583 0.05587 0.06148 0.06300 0.06895 Eigenvalues --- 0.07578 0.08185 0.08422 0.09398 0.10393 Eigenvalues --- 0.11890 0.12432 0.13266 0.14000 0.14318 Eigenvalues --- 0.15103 0.15147 0.15331 0.15410 0.15724 Eigenvalues --- 0.15819 0.15908 0.15936 0.16562 0.16762 Eigenvalues --- 0.17570 0.18210 0.19500 0.19610 0.20475 Eigenvalues --- 0.21001 0.21400 0.21818 0.22133 0.22380 Eigenvalues --- 0.22590 0.23007 0.23103 0.23461 0.23819 Eigenvalues --- 0.24597 0.24915 0.25354 0.26057 0.26368 Eigenvalues --- 0.27546 0.28148 0.29303 0.29923 0.30310 Eigenvalues --- 0.30922 0.31815 0.32583 0.33246 0.33907 Eigenvalues --- 0.34173 0.34353 0.34610 0.34718 0.35030 Eigenvalues --- 0.35261 0.35355 0.35412 0.35603 0.35729 Eigenvalues --- 0.36031 0.36128 0.36472 0.36879 0.37369 Eigenvalues --- 0.37925 0.38745 0.39590 0.40851 0.41029 Eigenvalues --- 0.41997 0.42846 0.43896 0.44518 0.44784 Eigenvalues --- 0.45733 0.46140 0.46844 0.47670 0.47893 Eigenvalues --- 0.48392 0.48464 0.49476 0.50714 0.51540 Eigenvalues --- 0.51929 0.53174 0.53885 0.55847 0.58043 Eigenvalues --- 0.61985 0.71163 1.24989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.14704346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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-0.00160 D115 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.313205D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932646 6.655187 2 9 0 -2.048454 10.786329 2.831786 3 9 0 2.369580 9.510058 -0.033308 4 8 0 1.063257 8.401862 4.432469 5 7 0 1.116165 11.122827 5.115053 6 7 0 2.082066 10.826783 6.007284 7 7 0 2.796609 12.409244 4.554802 8 7 0 -0.504010 7.371632 6.474173 9 7 0 3.790342 4.335418 11.992563 10 6 0 3.063919 11.625405 5.630486 11 6 0 1.562607 12.059138 4.254261 12 6 0 -0.124543 10.393503 5.118205 13 6 0 -0.076256 9.167878 4.167953 14 6 0 -1.366548 8.305739 4.350767 15 6 0 -1.345555 7.084258 3.427063 16 6 0 -1.491310 7.859257 5.778578 17 6 0 -2.204457 7.262014 8.025255 18 6 0 -0.879871 7.033825 7.754589 19 6 0 3.001859 4.798012 11.275761 20 6 0 0.115776 6.469316 8.673839 21 6 0 -0.119573 6.404950 10.053562 22 6 0 0.820873 5.856409 10.908800 23 6 0 2.028332 5.364758 10.395357 24 6 0 2.278118 5.434465 9.019408 25 6 0 1.329003 5.981850 8.171423 26 6 0 0.036603 9.654008 2.730893 27 6 0 1.163758 9.344264 1.971466 28 6 0 1.277952 9.821954 0.674977 29 6 0 0.301309 10.612547 0.089008 30 6 0 -0.827807 10.929826 0.836439 31 6 0 -0.939404 10.449649 2.130139 32 1 0 4.007953 11.647151 6.157359 33 1 0 0.960242 12.445476 3.443397 34 1 0 0.944306 8.018626 5.319620 35 1 0 -2.230680 8.930545 4.106714 36 1 0 -2.751819 7.052546 8.932890 37 1 0 -1.038899 6.806113 10.468493 38 1 0 0.634297 5.812722 11.976568 39 1 0 3.215050 5.056919 8.623792 40 1 0 1.516989 6.032267 7.104698 41 1 0 1.949466 8.739792 2.406809 42 1 0 0.429793 10.968733 -0.926752 43 1 0 -1.624429 11.544380 0.431903 44 1 0 -0.941866 11.060916 4.837146 45 1 0 -0.279911 10.058414 6.145529 46 1 0 -0.449801 6.490514 3.621300 47 1 0 -2.227596 6.459944 3.592028 48 1 0 -1.333201 7.398128 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862884 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646099 4.234456 4.783068 0.000000 5 N 5.422777 3.916803 5.538744 2.805774 0.000000 6 N 5.875162 5.210242 6.189118 3.065657 1.347844 7 N 7.611286 5.392335 5.444115 4.367904 2.189211 8 N 2.554530 5.226131 7.428168 2.772410 4.306232 9 N 9.348537 12.634303 13.168790 9.007107 10.025981 10 C 7.164599 5.888389 6.085668 3.978582 2.076536 11 C 6.596582 4.084512 5.052946 3.695507 1.347943 12 C 4.077578 3.013878 5.791305 2.418210 1.439193 13 C 4.024880 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433078 3.831968 15 C 3.720673 3.814938 5.626802 2.923919 5.021893 16 C 1.737434 4.190674 7.170051 2.938069 4.229667 17 C 1.715597 6.278316 9.534986 4.988519 5.865295 18 C 2.543125 6.299274 8.794430 4.084575 5.260347 19 C 8.189819 11.518087 12.267771 7.973491 9.028480 20 C 3.982412 7.579583 9.494216 4.756225 5.943139 21 C 4.703171 8.664359 10.843547 6.081400 6.940770 22 C 6.076481 9.888139 11.639474 6.962826 7.835168 23 C 6.764797 10.159784 11.227511 6.761021 7.865686 24 C 6.291201 9.254638 9.928266 5.596547 6.996540 25 C 4.975424 7.937377 8.991588 4.461710 5.984676 26 C 5.246049 2.374825 3.619987 2.348882 3.001183 27 C 6.417182 3.624639 2.345338 2.637188 3.612158 28 C 7.585798 4.080052 1.338132 4.022623 4.629548 29 C 7.818351 3.615856 2.346953 4.932884 5.117177 30 C 6.893057 2.343497 3.604925 4.785202 4.703489 31 C 5.569079 1.354863 4.063583 3.674889 3.686223 32 H 7.937948 6.962795 6.750984 4.709392 3.118294 33 H 6.803119 3.489855 4.763443 4.164095 2.137322 34 H 4.155320 4.775574 5.736690 0.973682 3.115677 35 H 2.840152 2.258889 6.215948 3.351961 4.126041 36 H 2.453374 7.187442 10.614179 6.052210 6.790019 37 H 4.428949 8.670676 11.367359 6.587796 7.206777 38 H 6.778182 10.749928 12.685370 7.987558 8.689638 39 H 7.116376 9.699379 9.771931 5.778066 7.315177 40 H 4.911494 7.319239 7.985804 3.600231 5.480251 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854142 4.505729 2.586262 5.975898 6.082619 43 H 7.323767 2.552230 4.506329 5.753574 5.442468 44 H 4.157467 2.306817 6.090333 3.354826 2.077632 45 H 3.481524 3.826029 6.745259 2.735479 2.035653 46 H 4.211265 4.651134 5.515678 2.569161 5.112911 47 H 3.483165 4.396324 6.601536 3.912429 5.936566 48 H 4.615688 3.492190 4.898572 3.310917 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340949 6.321045 0.000000 9 N 8.993308 11.022453 7.623167 0.000000 10 C 1.320533 1.357555 5.615737 9.702969 0.000000 11 C 2.204910 1.317445 5.583155 11.157955 2.082320 12 C 2.418122 3.593573 3.333819 9.964111 3.456342 13 C 3.285340 4.348501 2.954340 9.976361 4.247251 14 C 4.581774 5.849125 2.474951 10.037630 5.682156 15 C 5.693208 6.839942 3.174219 10.358636 6.702279 16 C 4.650541 6.370736 1.302456 8.884081 5.912353 17 C 5.929086 7.971743 2.304212 7.761579 7.247750 18 C 5.119831 7.256051 1.376536 6.859498 6.414662 19 C 8.059091 10.155997 6.478417 1.161681 8.859248 20 C 5.473968 7.709480 2.456998 5.391649 6.673739 21 C 6.385310 8.648239 3.727505 4.830126 7.546613 22 C 7.093665 9.338976 4.870023 3.507949 8.134689 23 C 7.006553 9.182980 5.080943 2.591387 7.935498 24 C 6.179677 8.297535 4.239230 3.512034 7.101408 25 C 5.359475 7.519655 2.858686 4.834257 6.427752 26 C 4.036590 4.305299 4.417425 11.320622 4.632352 27 C 4.396473 4.328271 5.191059 11.506949 4.711968 28 C 5.485415 4.904430 6.542946 12.825830 5.567691 29 C 6.184091 5.421988 7.205720 13.902169 6.274223 30 C 5.934274 5.399193 6.674551 13.757638 6.213875 31 C 4.929885 4.865881 5.341759 12.530831 5.446230 32 H 2.098706 2.148565 6.224005 9.357264 1.081327 33 H 3.232983 2.146807 6.088803 12.119024 3.143459 34 H 3.106948 4.826334 1.961941 8.135976 4.195026 35 H 5.080124 6.129907 3.319105 10.934098 6.133263 36 H 6.794886 8.868310 3.346603 7.716492 8.101833 37 H 6.768204 9.004329 4.069461 5.634597 7.966492 38 H 7.929010 10.162299 5.831149 3.484724 8.942209 39 H 6.435922 8.413588 4.879566 3.492870 7.219953 40 H 4.950860 6.986075 2.505174 5.651429 5.987444 41 H 4.163716 4.335482 4.943163 10.708595 4.467757 42 H 7.129587 6.142013 8.281595 14.906471 7.096986 43 H 6.733345 6.106707 7.428068 14.660755 7.000888 44 H 3.250878 3.984207 4.059851 10.900739 4.122420 45 H 2.487657 4.185904 2.716068 9.138241 3.728529 46 H 5.559361 6.814834 2.986334 9.628151 6.538360 47 H 6.593628 7.846257 3.479754 10.549795 7.670556 48 H 6.047745 6.848019 4.177153 11.314936 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480220 17 C 7.171022 4.752179 4.800035 3.910667 4.681099 18 C 6.593312 4.336874 4.250169 3.666146 4.352802 19 C 10.202787 8.888161 8.893339 8.907451 9.258995 20 C 7.271320 5.300899 5.255676 4.925311 5.481086 21 C 8.272331 6.345575 6.502003 6.139203 6.773107 22 C 9.127261 7.416874 7.563709 7.334291 7.885265 23 C 9.096410 7.600755 7.594312 7.530714 7.930757 24 C 8.191756 6.751608 6.558816 6.582098 6.864921 25 C 7.234097 5.558563 5.305969 5.221482 5.556754 26 C 3.230168 2.504412 1.521249 2.531927 2.999772 27 C 3.569422 3.558453 2.528498 3.625197 3.677369 28 C 4.230520 4.694245 3.802969 4.775324 4.685269 29 C 4.586156 5.051946 4.343663 5.125007 5.128703 30 C 4.320987 4.372155 3.842951 4.418888 4.665597 31 C 3.655463 3.097692 2.557469 3.116086 3.629439 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862225 3.513112 4.834739 5.836063 34 H 4.224100 2.612096 1.920590 2.522133 3.114206 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097518 5.711076 5.859854 4.948265 5.682668 37 H 8.542762 6.506227 6.797163 6.307362 7.053591 38 H 9.975645 8.282303 8.528566 8.268698 8.867393 39 H 8.417508 7.205633 6.898347 7.057239 7.205221 40 H 6.667102 5.065685 4.582026 4.589946 4.777640 41 H 3.818481 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097515 5.427263 6.178235 6.098911 43 H 5.003259 5.053277 4.690700 5.090461 5.379726 44 H 2.758366 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954829 4.192832 2.758014 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798508 4.234339 2.812093 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739582 10.265876 6.742932 27 C 4.873268 7.233879 6.554316 10.517459 7.367863 28 C 6.129253 8.526843 7.908904 11.857001 8.750578 29 C 6.570030 8.971563 8.541871 12.893612 9.534155 30 C 5.856054 8.187007 7.939920 12.698226 9.067047 31 C 4.508419 6.820101 6.580717 11.450632 7.731524 32 H 6.688312 7.830230 6.908310 8.609353 6.949222 33 H 5.700578 7.607695 7.159494 11.135432 7.986560 34 H 2.483599 4.219909 3.197894 7.076829 3.786503 35 H 2.118834 4.259066 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827949 2.745138 2.728080 4.583871 2.160437 38 H 6.864517 5.076598 4.648538 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677764 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762350 6.913259 42 H 7.636815 10.040791 9.621040 13.913830 10.607295 43 H 6.494982 8.736938 8.632566 13.583273 9.834333 44 H 3.382131 5.117600 4.973206 9.809827 6.076316 45 H 2.537407 3.880348 3.478098 8.047430 4.408009 46 H 2.758994 4.803005 4.190969 8.565588 5.084140 47 H 2.698369 4.505259 4.412779 9.441874 5.596096 48 H 3.433132 5.713484 5.405731 10.231509 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006034 7.897743 6.689874 27 C 8.695216 9.599929 9.356597 8.136449 7.054970 28 C 10.079030 10.984789 10.719862 9.480501 8.422927 29 C 10.824664 11.830413 11.693704 10.510582 9.371496 30 C 10.292300 11.397813 11.423678 10.334734 9.106936 31 C 8.933776 10.062868 10.147778 9.108597 7.848822 32 H 7.726418 8.140415 7.832495 7.055573 6.582466 33 H 9.019326 9.958286 9.980337 9.054444 8.016775 34 H 5.113315 5.994110 5.829343 4.705887 3.525511 35 H 6.797088 8.064158 8.390533 7.529036 6.155323 36 H 2.933258 4.254302 5.276104 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258646 9.048285 8.672599 7.399977 6.420436 42 H 11.903664 12.898414 12.733814 11.531284 10.414143 43 H 11.011569 12.169547 12.280098 11.238602 9.978210 44 H 7.040254 8.188963 8.494822 7.714698 6.486229 45 H 5.352217 6.446496 6.739394 6.015280 4.828170 46 H 6.441301 7.424577 7.300432 6.139735 4.911873 47 H 6.796926 7.949375 8.099237 7.128079 5.817975 48 H 7.831939 8.930475 8.926181 7.808728 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560075 6.390678 7.185715 7.225740 33 H 3.025403 3.438825 3.827265 3.878885 3.505787 34 H 3.193729 3.607716 4.993597 5.873769 5.631552 35 H 2.748974 4.031458 4.988179 5.038061 4.081651 36 H 7.280636 8.309340 9.596968 10.010466 9.180830 37 H 8.314906 9.137471 10.506000 11.136373 10.479791 38 H 10.029717 10.623285 12.008921 12.824324 12.346051 39 H 8.121700 8.175731 9.467923 10.592328 10.558343 40 H 5.868451 6.119164 7.467274 8.466212 8.293083 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670070 4.771209 5.480183 5.254125 47 H 4.008765 4.737806 5.665789 5.992547 5.434383 48 H 2.662390 3.192075 3.949803 4.272449 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822233 4.808063 0.000000 35 H 2.807476 7.106731 4.793403 3.518987 0.000000 36 H 7.816814 8.631829 8.543864 5.258362 5.204848 37 H 9.100187 8.215366 9.227728 5.649264 6.812179 38 H 10.996809 8.904230 10.812709 7.019763 8.936639 39 H 9.407899 7.081182 9.301152 4.984530 8.066285 40 H 7.091782 6.215245 7.405697 2.731317 5.606509 41 H 3.368342 5.172691 3.973056 3.164632 4.516601 42 H 3.389503 7.965433 4.643313 6.927122 6.047158 43 H 2.133472 8.032132 4.069594 6.551268 4.550155 44 H 2.775166 5.156292 2.734512 3.611919 2.594813 45 H 4.087953 4.572746 3.812816 2.518247 3.038808 46 H 4.258876 7.272831 6.122209 2.676368 3.059560 47 H 4.440079 8.507062 6.783140 3.933831 2.523644 48 H 3.086973 7.800564 5.644991 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812502 10.093448 7.335948 5.439475 42 H 11.075727 12.220314 13.896833 11.572385 9.489726 43 H 9.680618 11.114277 13.085605 11.515848 9.207502 44 H 6.009832 7.058671 8.999955 8.225973 6.039460 45 H 4.786956 5.462741 7.270674 6.585704 4.512064 46 H 5.816198 6.879730 8.452525 6.364845 4.026452 47 H 5.399148 6.987032 8.883122 7.543841 5.152056 48 H 6.713362 8.115236 9.923418 8.071548 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505813 6.443051 6.090449 4.754891 4.373843 47 H 4.904111 6.914497 6.016784 4.936838 4.823156 48 H 3.546361 5.176246 4.590448 4.427820 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087686722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713532840 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000007 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000901 -0.000000712 2 9 -0.000000117 -0.000000323 -0.000000208 3 9 0.000000794 0.000000848 0.000000402 4 8 0.000000206 0.000000178 0.000000127 5 7 -0.000000400 0.000000283 0.000000357 6 7 -0.000000741 0.000000381 0.000000285 7 7 -0.000000515 0.000000859 0.000000790 8 7 0.000000046 -0.000000223 -0.000000351 9 7 -0.000000206 0.000000280 0.000000394 10 6 -0.000000733 0.000000416 0.000000742 11 6 -0.000000864 0.000000094 0.000000523 12 6 -0.000000339 0.000000012 0.000000166 13 6 0.000000101 0.000000078 0.000000040 14 6 0.000000191 -0.000000288 -0.000000392 15 6 0.000000631 -0.000000234 -0.000000465 16 6 0.000000010 -0.000000357 -0.000000264 17 6 -0.000000338 -0.000000690 -0.000000431 18 6 -0.000000078 -0.000000466 -0.000000318 19 6 -0.000000167 0.000000209 0.000000069 20 6 -0.000000120 -0.000000291 -0.000000167 21 6 -0.000000362 -0.000000431 -0.000000161 22 6 -0.000000427 -0.000000240 -0.000000081 23 6 -0.000000205 0.000000004 0.000000256 24 6 0.000000153 0.000000140 0.000000038 25 6 0.000000123 0.000000043 -0.000000041 26 6 0.000000266 0.000000050 -0.000000066 27 6 0.000000336 0.000000486 0.000000234 28 6 0.000000497 0.000000551 0.000000344 29 6 0.000000566 0.000000365 0.000000097 30 6 0.000000256 0.000000085 -0.000000059 31 6 0.000000336 -0.000000138 -0.000000005 32 1 -0.000000830 0.000000795 0.000000875 33 1 -0.000000533 0.000000329 0.000000321 34 1 0.000000149 0.000000175 0.000000040 35 1 0.000000217 -0.000000506 -0.000000412 36 1 -0.000000238 -0.000000931 -0.000000708 37 1 -0.000000461 -0.000000686 -0.000000376 38 1 -0.000000527 -0.000000393 -0.000000179 39 1 0.000000219 0.000000399 0.000000252 40 1 0.000000264 0.000000124 0.000000002 41 1 0.000000472 0.000000594 0.000000301 42 1 0.000000557 0.000000488 0.000000185 43 1 0.000000184 -0.000000055 -0.000000139 44 1 -0.000000363 -0.000000264 -0.000000013 45 1 -0.000000475 -0.000000162 -0.000000062 46 1 0.000000802 -0.000000049 -0.000000296 47 1 0.000000829 -0.000000436 -0.000000592 48 1 0.000000796 -0.000000200 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000931 RMS 0.000000412 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 0.000000044 Search for a local minimum. Step number 148 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 51 52 53 54 55 56 59 61 62 63 64 65 66 67 68 69 71 72 73 75 76 78 79 80 81 82 83 84 85 86 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 133 134 135 136 137 138 139 140 141 142 143 144 145 146 148 DE= -1.64D-11 DEPred=-1.31D-12 R= 1.25D+01 Trust test= 1.25D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00150 0.00221 0.00317 0.00358 0.00394 Eigenvalues --- 0.00688 0.00764 0.00935 0.01266 0.01400 Eigenvalues --- 0.01653 0.01702 0.01782 0.01851 0.01946 Eigenvalues --- 0.02040 0.02096 0.02127 0.02137 0.02142 Eigenvalues --- 0.02170 0.02216 0.02221 0.02237 0.02251 Eigenvalues --- 0.02288 0.02292 0.02360 0.02410 0.02474 Eigenvalues --- 0.02676 0.03037 0.03354 0.04359 0.04490 Eigenvalues --- 0.04674 0.04747 0.05026 0.05205 0.05491 Eigenvalues --- 0.05540 0.05605 0.06036 0.06272 0.06735 Eigenvalues --- 0.07474 0.07849 0.08306 0.09076 0.10787 Eigenvalues --- 0.11718 0.12292 0.13021 0.13675 0.14235 Eigenvalues --- 0.14747 0.15132 0.15300 0.15451 0.15648 Eigenvalues --- 0.15736 0.15835 0.15925 0.16764 0.17161 Eigenvalues --- 0.18065 0.18558 0.19209 0.19801 0.20459 Eigenvalues --- 0.20537 0.21188 0.21884 0.22077 0.22364 Eigenvalues --- 0.22612 0.22846 0.22944 0.23599 0.23832 Eigenvalues --- 0.24384 0.24942 0.25474 0.25972 0.26823 Eigenvalues --- 0.27665 0.28421 0.29419 0.30105 0.30309 Eigenvalues --- 0.30677 0.31591 0.32209 0.33324 0.33917 Eigenvalues --- 0.34372 0.34441 0.34629 0.34643 0.34935 Eigenvalues --- 0.35254 0.35384 0.35441 0.35570 0.35664 Eigenvalues --- 0.36040 0.36487 0.36528 0.37051 0.37397 Eigenvalues --- 0.38178 0.38897 0.39661 0.40891 0.41665 Eigenvalues --- 0.42138 0.42693 0.43960 0.44681 0.45117 Eigenvalues --- 0.46155 0.46843 0.47451 0.47592 0.48075 Eigenvalues --- 0.48428 0.48559 0.49621 0.50923 0.51266 Eigenvalues --- 0.52393 0.53356 0.54114 0.55498 0.56821 Eigenvalues --- 0.59047 0.64018 1.26084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.89216452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49519002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90900 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 -0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.14087 D30 0.88567 0.00000 0.00000 0.00000 0.00000 0.88567 D31 3.00945 0.00000 0.00000 0.00000 0.00000 3.00945 D32 -1.15990 0.00000 0.00000 0.00000 0.00000 -1.15990 D33 3.01983 0.00000 0.00000 0.00000 0.00000 3.01984 D34 -1.13957 0.00000 0.00000 0.00000 0.00000 -1.13957 D35 0.97427 -0.00000 0.00000 0.00000 0.00000 0.97427 D36 -1.16880 0.00000 0.00000 0.00000 0.00000 -1.16879 D37 0.95499 0.00000 0.00000 0.00000 0.00000 0.95499 D38 3.06883 -0.00000 0.00000 0.00000 0.00000 3.06883 D39 -1.01890 0.00000 0.00000 0.00000 0.00000 -1.01890 D40 1.10531 0.00000 0.00000 0.00000 0.00000 1.10532 D41 -3.11269 0.00000 0.00000 0.00000 0.00000 -3.11269 D42 -3.13866 0.00000 0.00000 0.00000 0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00000 -1.01444 D44 1.05073 0.00000 0.00000 0.00000 0.00000 1.05074 D45 1.04332 0.00000 0.00000 0.00000 0.00000 1.04332 D46 -3.11565 0.00000 0.00000 0.00000 0.00000 -3.11564 D47 -1.05047 -0.00000 0.00000 0.00000 0.00000 -1.05047 D48 -0.03800 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-0.00000 -0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 0.00000 0.00000 -3.11310 D88 0.01812 0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 0.00000 0.00000 -0.00000 -0.00000 3.14127 D90 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D91 0.00996 0.00000 0.00000 -0.00000 -0.00000 0.00996 D92 -3.12843 0.00000 0.00000 0.00000 0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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=-3.585326D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932650 6.655187 2 9 0 -2.048454 10.786325 2.831786 3 9 0 2.369584 9.510064 -0.033306 4 8 0 1.063260 8.401861 4.432468 5 7 0 1.116161 11.122829 5.115051 6 7 0 2.082069 10.826783 6.007275 7 7 0 2.796595 12.409262 4.554802 8 7 0 -0.504009 7.371628 6.474172 9 7 0 3.790335 4.335410 11.992565 10 6 0 3.063915 11.625415 5.630479 11 6 0 1.562593 12.059150 4.254265 12 6 0 -0.124543 10.393500 5.118207 13 6 0 -0.076254 9.167876 4.167952 14 6 0 -1.366546 8.305735 4.350765 15 6 0 -1.345549 7.084253 3.427063 16 6 0 -1.491309 7.859254 5.778577 17 6 0 -2.204455 7.262020 8.025256 18 6 0 -0.879870 7.033825 7.754589 19 6 0 3.001855 4.798005 11.275762 20 6 0 0.115776 6.469314 8.673839 21 6 0 -0.119566 6.404965 10.053564 22 6 0 0.820878 5.856423 10.908802 23 6 0 2.028329 5.364753 10.395357 24 6 0 2.278108 5.434443 9.019406 25 6 0 1.328994 5.981829 8.171421 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163761 9.344266 1.971467 28 6 0 1.277956 9.821957 0.674979 29 6 0 0.301312 10.612550 0.089010 30 6 0 -0.827805 10.929827 0.836441 31 6 0 -0.939403 10.449648 2.130140 32 1 0 4.007952 11.647163 6.157347 33 1 0 0.960221 12.445491 3.443407 34 1 0 0.944309 8.018624 5.319619 35 1 0 -2.230677 8.930540 4.106711 36 1 0 -2.751816 7.052554 8.932892 37 1 0 -1.038885 6.806144 10.468496 38 1 0 0.634309 5.812749 11.976572 39 1 0 3.215034 5.056881 8.623789 40 1 0 1.516975 6.032233 7.104694 41 1 0 1.949470 8.739795 2.406810 42 1 0 0.429796 10.968737 -0.926750 43 1 0 -1.624428 11.544380 0.431905 44 1 0 -0.941869 11.060910 4.837150 45 1 0 -0.279908 10.058409 6.145531 46 1 0 -0.449794 6.490511 3.621302 47 1 0 -2.227589 6.459938 3.592027 48 1 0 -1.333193 7.398122 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422771 3.916800 5.538742 2.805777 0.000000 6 N 5.875161 5.210238 6.189106 3.065654 1.347844 7 N 7.611281 5.392328 5.444118 4.367915 2.189211 8 N 2.554530 5.226130 7.428170 2.772411 4.306236 9 N 9.348536 12.634304 13.168795 9.007110 10.025989 10 C 7.164597 5.888384 6.085660 3.978586 2.076536 11 C 6.596574 4.084505 5.052953 3.695518 1.347943 12 C 4.077571 3.013878 5.791305 2.418210 1.439193 13 C 4.024878 2.879981 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433078 3.831969 15 C 3.720677 3.814940 5.626804 2.923917 5.021894 16 C 1.737434 4.190672 7.170052 2.938069 4.229667 17 C 1.715597 6.278312 9.534986 4.988519 5.865291 18 C 2.543125 6.299272 8.794431 4.084576 5.260347 19 C 8.189818 11.518087 12.267774 7.973493 9.028488 20 C 3.982412 7.579581 9.494218 4.756226 5.943142 21 C 4.703171 8.664352 10.843544 6.081396 6.940761 22 C 6.076481 9.888134 11.639472 6.962823 7.835162 23 C 6.764797 10.159784 11.227514 6.761023 7.865693 24 C 6.291201 9.254643 9.928275 5.596554 6.996559 25 C 4.975423 7.937382 8.991596 4.461718 5.984694 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637188 3.612156 28 C 7.585797 4.080052 1.338132 4.022623 4.629545 29 C 7.818349 3.615856 2.346953 4.932884 5.117173 30 C 6.893054 2.343497 3.604925 4.785202 4.703484 31 C 5.569075 1.354863 4.063583 3.674889 3.686220 32 H 7.937949 6.962790 6.750972 4.709395 3.118294 33 H 6.803107 3.489847 4.763461 4.164109 2.137322 34 H 4.155321 4.775574 5.736690 0.973682 3.115681 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187438 10.614179 6.052210 6.790014 37 H 4.428949 8.670663 11.367351 6.587788 7.206758 38 H 6.778182 10.749920 12.685365 7.987552 8.689626 39 H 7.116375 9.699388 9.771945 5.778078 7.315205 40 H 4.911493 7.319250 7.985818 3.600248 5.480282 41 H 6.564640 4.511351 2.593063 2.236707 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082615 43 H 7.323763 2.552230 4.506329 5.753574 5.442463 44 H 4.157455 2.306818 6.090335 3.354826 2.077632 45 H 3.481519 3.826031 6.745258 2.735477 2.035654 46 H 4.211269 4.651136 5.515682 2.569160 5.112912 47 H 3.483171 4.396326 6.601538 3.912428 5.936566 48 H 4.615692 3.492194 4.898574 3.310915 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340955 6.321053 0.000000 9 N 8.993320 11.022474 7.623167 0.000000 10 C 1.320533 1.357555 5.615745 9.702989 0.000000 11 C 2.204910 1.317445 5.583161 11.157969 2.082320 12 C 2.418122 3.593573 3.333818 9.964112 3.456342 13 C 3.285337 4.348505 2.954340 9.976362 4.247251 14 C 4.581774 5.849128 2.474951 10.037630 5.682158 15 C 5.693206 6.839947 3.174216 10.358633 6.702280 16 C 4.650544 6.370738 1.302456 8.884081 5.912356 17 C 5.929087 7.971741 2.304212 7.761578 7.247751 18 C 5.119836 7.256056 1.376536 6.859498 6.414669 19 C 8.059102 10.156016 6.478417 1.161681 8.859266 20 C 5.473975 7.709489 2.456998 5.391649 6.673749 21 C 6.385305 8.648234 3.727503 4.830126 7.546610 22 C 7.093663 9.338975 4.870022 3.507948 8.134690 23 C 7.006563 9.182996 5.080943 2.591387 7.935515 24 C 6.179701 8.297567 4.239231 3.512034 7.101440 25 C 5.359499 7.519685 2.858688 4.834257 6.427783 26 C 4.036583 4.305300 4.417426 11.320624 4.632347 27 C 4.396464 4.328275 5.191061 11.506952 4.711963 28 C 5.485404 4.904431 6.542947 12.825834 5.567683 29 C 6.184081 5.421984 7.205720 13.902173 6.274213 30 C 5.934266 5.399186 6.674551 13.757641 6.213866 31 C 4.929879 4.865876 5.341759 12.530833 5.446224 32 H 2.098706 2.148565 6.224015 9.357289 1.081327 33 H 3.232982 2.146807 6.088808 12.119037 3.143459 34 H 3.106948 4.826345 1.961943 8.135978 4.195033 35 H 5.080125 6.129907 3.319105 10.934099 6.133264 36 H 6.794887 8.868306 3.346603 7.716490 8.101834 37 H 6.768189 9.004310 4.069458 5.634597 7.966476 38 H 7.929001 10.162289 5.831147 3.484723 8.942201 39 H 6.435955 8.413634 4.879568 3.492871 7.219998 40 H 4.950896 6.986120 2.505177 5.651430 5.987488 41 H 4.163707 4.335491 4.943164 10.708599 4.467755 42 H 7.129577 6.142008 8.281596 14.906474 7.096975 43 H 6.733337 6.106697 7.428068 14.660757 7.000879 44 H 3.250879 3.984205 4.059848 10.900738 4.122420 45 H 2.487660 4.185904 2.716067 9.138240 3.728530 46 H 5.559357 6.814842 2.986331 9.628147 6.538362 47 H 6.593627 7.846261 3.479751 10.549791 7.670557 48 H 6.047742 6.848024 4.177151 11.314933 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324565 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821611 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954072 2.511769 1.501186 2.480221 17 C 7.171017 4.752172 4.800033 3.910668 4.681101 18 C 6.593313 4.336870 4.250168 3.666145 4.352802 19 C 10.202799 8.888161 8.893339 8.907450 9.258992 20 C 7.271325 5.300897 5.255675 4.925311 5.481084 21 C 8.272323 6.345564 6.501997 6.139201 6.773107 22 C 9.127257 7.416865 7.563704 7.334289 7.885265 23 C 9.096421 7.600755 7.594313 7.530713 7.930754 24 C 8.191781 6.751617 6.558822 6.582099 6.864915 25 C 7.234120 5.558572 5.305975 5.221483 5.556749 26 C 3.230171 2.504412 1.521249 2.531927 2.999773 27 C 3.569429 3.558453 2.528498 3.625198 3.677371 28 C 4.230525 4.694245 3.802969 4.775324 4.685271 29 C 4.586157 5.051946 4.343663 5.125007 5.128706 30 C 4.320983 4.372155 3.842951 4.418889 4.665600 31 C 3.655460 3.097692 2.557469 3.116086 3.629442 32 H 3.125897 4.441733 5.175451 6.581345 7.545500 33 H 1.081481 2.862225 3.513119 4.834741 5.836070 34 H 4.224109 2.612096 1.920590 2.522134 3.114204 35 H 4.919235 2.756661 2.168322 1.093923 2.157348 36 H 8.097510 5.711069 5.859852 4.948265 5.682671 37 H 8.542740 6.506208 6.797152 6.307358 7.053592 38 H 9.975633 8.282289 8.528559 8.268695 8.867393 39 H 8.417545 7.205649 6.898357 7.057241 7.205214 40 H 6.667140 5.065705 4.582040 4.589948 4.777631 41 H 3.818492 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097515 5.427263 6.178235 6.098914 43 H 5.003252 5.053277 4.690700 5.090461 5.379729 44 H 2.758363 1.091994 2.186480 2.829825 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954837 4.192832 2.758014 2.160460 1.092078 47 H 6.793763 4.714333 3.506117 2.173487 1.093150 48 H 5.798513 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265877 6.742932 27 C 4.873268 7.233879 6.554317 10.517461 7.367863 28 C 6.129253 8.526843 7.908905 11.857003 8.750579 29 C 6.570030 8.971562 8.541871 12.893614 9.534155 30 C 5.856054 8.187005 7.939919 12.698227 9.067046 31 C 4.508418 6.820098 6.580716 11.450633 7.731524 32 H 6.688317 7.830234 6.908319 8.609376 6.949235 33 H 5.700577 7.607686 7.159494 11.135443 7.986563 34 H 2.483601 4.219910 3.197896 7.076830 3.786504 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827946 2.745140 2.728079 4.583871 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897257 7.141838 6.286035 9.762353 6.913260 42 H 7.636815 10.040790 9.621040 13.913832 10.607296 43 H 6.494981 8.736935 8.632565 13.583273 9.834332 44 H 3.382125 5.117589 4.973199 9.809825 6.076310 45 H 2.537406 3.880341 3.478093 8.047428 4.408005 46 H 2.758994 4.803007 4.190969 8.565583 5.084137 47 H 2.698370 4.505263 4.412779 9.441869 5.596094 48 H 3.433132 5.713486 5.405731 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050686 9.006035 7.897749 6.689880 27 C 8.695212 9.599926 9.356599 8.136457 7.054978 28 C 10.079026 10.984786 10.719864 9.480509 8.422935 29 C 10.824659 11.830410 11.693706 10.510589 9.371503 30 C 10.292295 11.397809 11.423679 10.334741 9.106942 31 C 8.933770 10.062863 10.147779 9.108603 7.848828 32 H 7.726418 8.140419 7.832516 7.055610 6.582500 33 H 9.019316 9.958281 9.980347 9.054468 8.016796 34 H 5.113311 5.994106 5.829344 4.705894 3.525520 35 H 6.797086 8.064157 8.390533 7.529038 6.155325 36 H 2.933260 4.254303 5.276103 5.284496 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048283 8.672602 7.399985 6.420444 42 H 11.903659 12.898411 12.733816 11.531292 10.414150 43 H 11.011563 12.169542 12.280099 11.238608 9.978216 44 H 7.040240 8.188951 8.494820 7.714704 6.486235 45 H 5.352204 6.446486 6.739392 6.015287 4.828178 46 H 6.441301 7.424576 7.300428 6.139727 4.911866 47 H 6.796929 7.949376 8.099233 7.128071 5.817966 48 H 7.831939 8.930474 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611136 5.560067 6.390667 7.185703 7.225729 33 H 3.025412 3.438841 3.827281 3.878893 3.505788 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031457 4.988178 5.038060 4.081650 36 H 7.280634 8.309340 9.596968 10.010465 9.180827 37 H 8.314896 9.137462 10.505991 11.136363 10.479780 38 H 10.029710 10.623279 12.008915 12.824317 12.346043 39 H 8.121711 8.175743 9.467935 10.592341 10.558354 40 H 5.868465 6.119179 7.467287 8.466225 8.293095 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948757 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692959 6.109528 5.407956 46 H 3.322216 3.670073 4.771213 5.480187 5.254129 47 H 4.008766 4.737807 5.665791 5.992550 5.434387 48 H 2.662392 3.192076 3.949806 4.272453 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490667 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822239 4.808074 0.000000 35 H 2.807475 7.106732 4.793400 3.518988 0.000000 36 H 7.816811 8.631833 8.543853 5.258362 5.204848 37 H 9.100176 8.215353 9.227704 5.649256 6.812175 38 H 10.996801 8.904225 10.812695 7.019758 8.936637 39 H 9.407909 7.081233 9.301187 4.984541 8.066288 40 H 7.091794 6.215293 7.405732 2.731335 5.606513 41 H 3.368342 5.172685 3.973076 3.164632 4.516600 42 H 3.389504 7.965419 4.643321 6.927122 6.047156 43 H 2.133472 8.032121 4.069590 6.551269 4.550154 44 H 2.775167 5.156292 2.734508 3.611918 2.594811 45 H 4.087954 4.572747 3.812814 2.518245 3.038812 46 H 4.258879 7.272832 6.122220 2.676366 3.059560 47 H 4.440081 8.507064 6.783146 3.933830 2.523645 48 H 3.086977 7.800563 5.645000 3.769886 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313640 0.000000 38 H 4.718786 2.461850 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812494 10.093443 7.335962 5.439491 42 H 11.075725 12.220304 13.896826 11.572398 9.489738 43 H 9.680614 11.114266 13.085596 11.515859 9.207513 44 H 6.009819 7.058647 8.999938 8.225986 6.039476 45 H 4.786949 5.462719 7.270658 6.585717 4.512081 46 H 5.816201 6.879732 8.452525 6.364835 4.026440 47 H 5.399153 6.987038 8.883125 7.543828 5.152041 48 H 6.713365 8.115237 9.923417 8.071541 5.684158 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505814 6.443056 6.090453 4.754890 4.373842 47 H 4.904111 6.914500 6.016787 4.936836 4.823157 48 H 3.546360 5.176249 4.590453 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085911754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711757946 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000007 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 -0.000000766 -0.000000659 2 9 -0.000000056 -0.000000315 -0.000000216 3 9 0.000000712 0.000000855 0.000000459 4 8 0.000000259 0.000000190 0.000000181 5 7 -0.000000581 0.000000222 0.000000214 6 7 -0.000000577 0.000000445 0.000000661 7 7 -0.000000732 0.000000532 0.000000914 8 7 -0.000000032 -0.000000262 -0.000000184 9 7 -0.000000121 0.000000275 0.000000374 10 6 -0.000000710 0.000000587 0.000000476 11 6 -0.000000492 0.000000357 0.000000499 12 6 -0.000000289 -0.000000133 0.000000027 13 6 0.000000061 0.000000023 -0.000000012 14 6 0.000000213 -0.000000314 -0.000000386 15 6 0.000000662 -0.000000238 -0.000000463 16 6 0.000000196 -0.000000502 -0.000000310 17 6 -0.000000160 -0.000000839 -0.000000451 18 6 0.000000053 -0.000000384 -0.000000484 19 6 -0.000000258 0.000000164 0.000000194 20 6 -0.000000166 -0.000000308 -0.000000161 21 6 -0.000000258 -0.000000478 -0.000000185 22 6 -0.000000530 -0.000000217 -0.000000083 23 6 -0.000000149 0.000000041 0.000000111 24 6 0.000000073 0.000000186 -0.000000036 25 6 0.000000110 0.000000057 0.000000022 26 6 0.000000260 0.000000133 -0.000000010 27 6 0.000000367 0.000000453 0.000000216 28 6 0.000000628 0.000000527 0.000000281 29 6 0.000000504 0.000000390 0.000000134 30 6 0.000000242 0.000000050 -0.000000037 31 6 0.000000250 -0.000000124 -0.000000056 32 1 -0.000000907 0.000000755 0.000000859 33 1 -0.000000581 0.000000302 0.000000308 34 1 0.000000134 0.000000178 0.000000013 35 1 0.000000157 -0.000000462 -0.000000440 36 1 -0.000000296 -0.000000925 -0.000000671 37 1 -0.000000491 -0.000000679 -0.000000351 38 1 -0.000000532 -0.000000407 -0.000000164 39 1 0.000000210 0.000000426 0.000000265 40 1 0.000000283 0.000000145 0.000000031 41 1 0.000000486 0.000000603 0.000000308 42 1 0.000000567 0.000000491 0.000000177 43 1 0.000000195 -0.000000055 -0.000000140 44 1 -0.000000466 -0.000000162 -0.000000064 45 1 -0.000000461 -0.000000200 0.000000036 46 1 0.000000775 -0.000000026 -0.000000288 47 1 0.000000825 -0.000000421 -0.000000593 48 1 0.000000792 -0.000000170 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000925 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000035 Search for a local minimum. Step number 149 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 59 60 61 62 63 64 66 67 68 69 71 72 73 75 76 79 80 81 82 83 84 85 86 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 129 130 132 133 134 135 136 137 139 141 142 143 144 145 146 149 DE= 5.55D-11 DEPred=-3.59D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00057 0.00227 0.00294 0.00398 0.00426 Eigenvalues --- 0.00602 0.00775 0.00978 0.01173 0.01332 Eigenvalues --- 0.01615 0.01680 0.01841 0.01881 0.01954 Eigenvalues --- 0.02047 0.02058 0.02105 0.02136 0.02148 Eigenvalues --- 0.02176 0.02201 0.02219 0.02239 0.02254 Eigenvalues --- 0.02297 0.02329 0.02376 0.02439 0.02508 Eigenvalues --- 0.02638 0.03161 0.03302 0.03968 0.04527 Eigenvalues --- 0.04710 0.04922 0.05164 0.05229 0.05388 Eigenvalues --- 0.05520 0.05576 0.05951 0.06629 0.06763 Eigenvalues --- 0.07363 0.07822 0.08171 0.08898 0.10417 Eigenvalues --- 0.11349 0.12649 0.13094 0.13740 0.14095 Eigenvalues --- 0.14356 0.15212 0.15250 0.15569 0.15636 Eigenvalues --- 0.15682 0.15821 0.15916 0.16207 0.17018 Eigenvalues --- 0.17684 0.17973 0.19008 0.19687 0.20258 Eigenvalues --- 0.20793 0.21509 0.21713 0.21836 0.22142 Eigenvalues --- 0.22386 0.22804 0.23203 0.23473 0.23854 Eigenvalues --- 0.24567 0.24939 0.25400 0.25921 0.26456 Eigenvalues --- 0.27582 0.28184 0.28668 0.30247 0.30557 Eigenvalues --- 0.31207 0.31903 0.32642 0.33357 0.33806 Eigenvalues --- 0.34021 0.34619 0.34688 0.34731 0.34805 Eigenvalues --- 0.34924 0.35391 0.35401 0.35476 0.35566 Eigenvalues --- 0.35821 0.36003 0.36174 0.36936 0.37196 Eigenvalues --- 0.37631 0.38373 0.39686 0.40036 0.41537 Eigenvalues --- 0.41630 0.43130 0.43696 0.44647 0.45060 Eigenvalues --- 0.45764 0.46238 0.46816 0.47141 0.47780 Eigenvalues --- 0.48386 0.48972 0.49235 0.50522 0.50832 Eigenvalues --- 0.52580 0.53460 0.55037 0.56006 0.58171 Eigenvalues --- 0.62873 0.73838 1.27004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.50170740D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.66865714D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 -0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17169 0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 -0.00000 0.00000 0.00000 0.00000 -0.94570 D7 -3.04306 -0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 0.00000 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0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 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 0.000007 0.000004 NO Predicted change in Energy=-1.368431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932649 6.655188 2 9 0 -2.048454 10.786326 2.831785 3 9 0 2.369583 9.510060 -0.033306 4 8 0 1.063259 8.401862 4.432470 5 7 0 1.116163 11.122829 5.115052 6 7 0 2.082067 10.826786 6.007280 7 7 0 2.796602 12.409253 4.554799 8 7 0 -0.504009 7.371631 6.474173 9 7 0 3.790337 4.335408 11.992562 10 6 0 3.063917 11.625412 5.630481 11 6 0 1.562600 12.059143 4.254261 12 6 0 -0.124543 10.393502 5.118206 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366547 8.305738 4.350767 15 6 0 -1.345552 7.084256 3.427063 16 6 0 -1.491309 7.859256 5.778579 17 6 0 -2.204455 7.262018 8.025257 18 6 0 -0.879870 7.033826 7.754590 19 6 0 3.001856 4.798005 11.275761 20 6 0 0.115777 6.469316 8.673840 21 6 0 -0.119570 6.404955 10.053563 22 6 0 0.820874 5.856413 10.908801 23 6 0 2.028330 5.364754 10.395357 24 6 0 2.278114 5.434456 9.019407 25 6 0 1.329000 5.981843 8.171423 26 6 0 0.036604 9.654008 2.730894 27 6 0 1.163760 9.344266 1.971467 28 6 0 1.277955 9.821955 0.674978 29 6 0 0.301311 10.612547 0.089009 30 6 0 -0.827806 10.929825 0.836439 31 6 0 -0.939404 10.449647 2.130138 32 1 0 4.007952 11.647160 6.157352 33 1 0 0.960231 12.445481 3.443399 34 1 0 0.944307 8.018625 5.319620 35 1 0 -2.230679 8.930543 4.106714 36 1 0 -2.751816 7.052551 8.932892 37 1 0 -1.038893 6.806124 10.468494 38 1 0 0.634301 5.812729 11.976569 39 1 0 3.215044 5.056904 8.623791 40 1 0 1.516984 6.032256 7.104697 41 1 0 1.949469 8.739794 2.406811 42 1 0 0.429795 10.968733 -0.926752 43 1 0 -1.624429 11.544378 0.431902 44 1 0 -0.941869 11.060914 4.837149 45 1 0 -0.279909 10.058412 6.145530 46 1 0 -0.449800 6.490511 3.621303 47 1 0 -2.227595 6.459944 3.592025 48 1 0 -1.333195 7.398126 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422774 3.916803 5.538742 2.805775 0.000000 6 N 5.875162 5.210241 6.189112 3.065657 1.347844 7 N 7.611284 5.392331 5.444113 4.367908 2.189211 8 N 2.554530 5.226131 7.428169 2.772410 4.306234 9 N 9.348535 12.634305 13.168792 9.007109 10.025988 10 C 7.164598 5.888387 6.085663 3.978584 2.076536 11 C 6.596578 4.084509 5.052947 3.695511 1.347943 12 C 4.077574 3.013879 5.791305 2.418210 1.439193 13 C 4.024879 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433078 3.831968 15 C 3.720675 3.814937 5.626803 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715596 6.278315 9.534986 4.988519 5.865293 18 C 2.543125 6.299274 8.794430 4.084575 5.260347 19 C 8.189817 11.518088 12.267772 7.973492 9.028487 20 C 3.982411 7.579583 9.494217 4.756225 5.943141 21 C 4.703171 8.664357 10.843545 6.081399 6.940768 22 C 6.076481 9.888138 11.639473 6.962825 7.835168 23 C 6.764797 10.159786 11.227512 6.761022 7.865691 24 C 6.291201 9.254641 9.928269 5.596550 6.996550 25 C 4.975423 7.937379 8.991591 4.461713 5.984684 26 C 5.246048 2.374825 3.619987 2.348883 3.001181 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022623 4.629546 29 C 7.818350 3.615856 2.346953 4.932884 5.117175 30 C 6.893056 2.343497 3.604925 4.785202 4.703487 31 C 5.569077 1.354863 4.063583 3.674889 3.686222 32 H 7.937949 6.962794 6.750977 4.709394 3.118294 33 H 6.803112 3.489851 4.763449 4.164100 2.137322 34 H 4.155320 4.775575 5.736690 0.973682 3.115680 35 H 2.840152 2.258889 6.215948 3.351961 4.126041 36 H 2.453374 7.187441 10.614179 6.052210 6.790017 37 H 4.428948 8.670672 11.367356 6.587793 7.206771 38 H 6.778181 10.749927 12.685368 7.987556 8.689636 39 H 7.116375 9.699383 9.771936 5.778070 7.315189 40 H 4.911493 7.319243 7.985808 3.600236 5.480263 41 H 6.564640 4.511351 2.593063 2.236708 3.702408 42 H 8.854142 4.505729 2.586261 5.975898 6.082617 43 H 7.323766 2.552230 4.506329 5.753574 5.442466 44 H 4.157460 2.306819 6.090335 3.354826 2.077632 45 H 3.481522 3.826032 6.745259 2.735477 2.035654 46 H 4.211265 4.651135 5.515683 2.569163 5.112914 47 H 3.483169 4.396321 6.601536 3.912430 5.936566 48 H 4.615691 3.492190 4.898571 3.310914 5.229913 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340953 6.321049 0.000000 9 N 8.993318 11.022468 7.623167 0.000000 10 C 1.320533 1.357555 5.615742 9.702985 0.000000 11 C 2.204909 1.317445 5.583158 11.157966 2.082320 12 C 2.418122 3.593573 3.333819 9.964114 3.456342 13 C 3.285340 4.348502 2.954340 9.976363 4.247251 14 C 4.581775 5.849126 2.474951 10.037630 5.682157 15 C 5.693209 6.839943 3.174218 10.358634 6.702280 16 C 4.650544 6.370737 1.302456 8.884080 5.912355 17 C 5.929088 7.971743 2.304212 7.761578 7.247751 18 C 5.119835 7.256054 1.376536 6.859497 6.414667 19 C 8.059100 10.156011 6.478417 1.161681 8.859262 20 C 5.473973 7.709486 2.456998 5.391649 6.673746 21 C 6.385311 8.648240 3.727504 4.830126 7.546616 22 C 7.093668 9.338980 4.870023 3.507948 8.134694 23 C 7.006561 9.182991 5.080943 2.591387 7.935510 24 C 6.179690 8.297551 4.239230 3.512033 7.101425 25 C 5.359487 7.519669 2.858687 4.834256 6.427767 26 C 4.036587 4.305298 4.417426 11.320624 4.632349 27 C 4.396469 4.328270 5.191060 11.506950 4.711964 28 C 5.485410 4.904427 6.542946 12.825832 5.567686 29 C 6.184086 5.421984 7.205720 13.902171 6.274217 30 C 5.934271 5.399189 6.674551 13.757640 6.213870 31 C 4.929883 4.865878 5.341759 12.530833 5.446228 32 H 2.098706 2.148565 6.224011 9.357283 1.081328 33 H 3.232982 2.146806 6.088805 12.119033 3.143459 34 H 3.106951 4.826340 1.961941 8.135978 4.195032 35 H 5.080125 6.129906 3.319105 10.934098 6.133264 36 H 6.794887 8.868309 3.346603 7.716490 8.101835 37 H 6.768201 9.004325 4.069460 5.634597 7.966489 38 H 7.929011 10.162301 5.831148 3.484724 8.942212 39 H 6.435938 8.413609 4.879567 3.492870 7.219975 40 H 4.950875 6.986093 2.505175 5.651429 5.987462 41 H 4.163712 4.335483 4.943163 10.708597 4.467755 42 H 7.129583 6.142008 8.281596 14.906472 7.096980 43 H 6.733342 6.106701 7.428068 14.660757 7.000884 44 H 3.250878 3.984206 4.059849 10.900740 4.122420 45 H 2.487658 4.185905 2.716067 9.138242 3.728530 46 H 5.559363 6.814839 2.986332 9.628147 6.538364 47 H 6.593630 7.846258 3.479755 10.549795 7.670557 48 H 6.047743 6.848017 4.177152 11.314932 6.911486 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171020 4.752176 4.800034 3.910667 4.681100 18 C 6.593313 4.336872 4.250169 3.666146 4.352803 19 C 10.202796 8.888163 8.893340 8.907451 9.258993 20 C 7.271323 5.300898 5.255676 4.925311 5.481085 21 C 8.272330 6.345572 6.502001 6.139203 6.773107 22 C 9.127262 7.416871 7.563708 7.334290 7.885265 23 C 9.096417 7.600756 7.594313 7.530714 7.930756 24 C 8.191768 6.751612 6.558818 6.582098 6.864919 25 C 7.234107 5.558566 5.305971 5.221482 5.556752 26 C 3.230168 2.504413 1.521249 2.531927 2.999772 27 C 3.569423 3.558453 2.528498 3.625198 3.677370 28 C 4.230520 4.694245 3.802969 4.775324 4.685270 29 C 4.586155 5.051946 4.343663 5.125007 5.128704 30 C 4.320984 4.372156 3.842951 4.418888 4.665597 31 C 3.655461 3.097693 2.557469 3.116086 3.629439 32 H 3.125897 4.441734 5.175452 6.581344 7.545500 33 H 1.081481 2.862225 3.513114 4.834738 5.836064 34 H 4.224105 2.612097 1.920590 2.522133 3.114205 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097514 5.711073 5.859853 4.948265 5.682670 37 H 8.542755 6.506220 6.797159 6.307360 7.053591 38 H 9.975644 8.282299 8.528564 8.268697 8.867393 39 H 8.417524 7.205640 6.898351 7.057239 7.205218 40 H 6.667116 5.065692 4.582031 4.589946 4.777637 41 H 3.818484 3.793144 2.718168 3.868246 3.826080 42 H 5.414345 6.097516 5.427263 6.178235 6.098912 43 H 5.003255 5.053278 4.690700 5.090461 5.379725 44 H 2.758366 1.091995 2.186480 2.829826 4.238526 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954834 4.192833 2.758016 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798507 4.234338 2.812091 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731675 6.613835 5.697836 0.000000 20 C 3.591267 2.536240 1.467994 4.229979 0.000000 21 C 4.719338 3.032380 2.501762 3.717439 1.401131 22 C 5.973002 4.409441 3.771986 2.451849 2.422367 23 C 6.318627 5.208978 4.268147 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481839 3.719789 1.400701 26 C 3.852796 6.226897 5.739582 10.265877 6.742933 27 C 4.873268 7.233879 6.554316 10.517460 7.367863 28 C 6.129253 8.526843 7.908904 11.857002 8.750579 29 C 6.570031 8.971563 8.541871 12.893613 9.534155 30 C 5.856054 8.187006 7.939920 12.698227 9.067047 31 C 4.508419 6.820100 6.580717 11.450633 7.731524 32 H 6.688315 7.830233 6.908316 8.609371 6.949231 33 H 5.700577 7.607691 7.159494 11.135439 7.986561 34 H 2.483600 4.219908 3.197894 7.076829 3.786504 35 H 2.118834 4.259066 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827948 2.745138 2.728079 4.583871 2.160437 38 H 6.864516 5.076597 4.648538 2.669478 3.407051 39 H 6.172371 5.881474 4.629477 2.673093 3.406298 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762351 6.913259 42 H 7.636815 10.040791 9.621040 13.913831 10.607296 43 H 6.494982 8.736938 8.632566 13.583274 9.834333 44 H 3.382128 5.117594 4.973202 9.809827 6.076313 45 H 2.537407 3.880344 3.478095 8.047430 4.408007 46 H 2.758993 4.803004 4.190968 8.565584 5.084137 47 H 2.698371 4.505264 4.412782 9.441874 5.596098 48 H 3.433132 5.713486 5.405731 10.231506 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423097 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050689 9.006035 7.897746 6.689876 27 C 8.695214 9.599928 9.356597 8.136452 7.054973 28 C 10.079028 10.984788 10.719863 9.480504 8.422930 29 C 10.824662 11.830412 11.693705 10.510585 9.371498 30 C 10.292299 11.397812 11.423679 10.334737 9.106938 31 C 8.933774 10.062867 10.147779 9.108600 7.848825 32 H 7.726423 8.140423 7.832510 7.055593 6.582483 33 H 9.019323 9.958286 9.980343 9.054455 8.016784 34 H 5.113314 5.994109 5.829343 4.705889 3.525514 35 H 6.797087 8.064158 8.390533 7.529037 6.155323 36 H 2.933258 4.254301 5.276103 5.284497 4.287110 37 H 1.085477 2.134141 3.389802 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258645 9.048284 8.672600 7.399980 6.420438 42 H 11.903663 12.898413 12.733815 11.531287 10.414145 43 H 11.011568 12.169547 12.280099 11.238604 9.978212 44 H 7.040249 8.188959 8.494822 7.714700 6.486231 45 H 5.352212 6.446493 6.739394 6.015282 4.828172 46 H 6.441299 7.424575 7.300429 6.139731 4.911869 47 H 6.796930 7.949378 8.099238 7.128079 5.817975 48 H 7.831939 8.930474 8.926179 7.808725 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611138 5.560070 6.390671 7.185708 7.225735 33 H 3.025405 3.438829 3.827270 3.878887 3.505786 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748974 4.031459 4.988179 5.038061 4.081651 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314903 9.137468 10.505997 11.136369 10.479788 38 H 10.029715 10.623283 12.008919 12.824322 12.346049 39 H 8.121704 8.175735 9.467927 10.592333 10.558347 40 H 5.868456 6.119169 7.467278 8.466216 8.293087 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948757 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692960 6.109528 5.407957 46 H 3.322218 3.670074 4.771214 5.480187 5.254128 47 H 4.008764 4.737806 5.665788 5.992545 5.434381 48 H 2.662389 3.192073 3.949802 4.272448 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430692 4.822238 4.808068 0.000000 35 H 2.807476 7.106732 4.793400 3.518987 0.000000 36 H 7.816813 8.631832 8.543859 5.258361 5.204847 37 H 9.100184 8.215365 9.227720 5.649261 6.812178 38 H 10.996807 8.904235 10.812707 7.019762 8.936638 39 H 9.407903 7.081207 9.301167 4.984534 8.066285 40 H 7.091786 6.215266 7.405710 2.731323 5.606510 41 H 3.368342 5.172686 3.973062 3.164632 4.516602 42 H 3.389504 7.965425 4.643314 6.927122 6.047158 43 H 2.133472 8.032127 4.069591 6.551269 4.550155 44 H 2.775168 5.156292 2.734511 3.611919 2.594811 45 H 4.087954 4.572747 3.812815 2.518246 3.038810 46 H 4.258878 7.272834 6.122214 2.676368 3.059560 47 H 4.440077 8.507065 6.783140 3.933832 2.523643 48 H 3.086972 7.800562 5.644991 3.769884 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718783 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812499 10.093446 7.335953 5.439480 42 H 11.075726 12.220311 13.896831 11.572389 9.489729 43 H 9.680617 11.114274 13.085603 11.515852 9.207506 44 H 6.009825 7.058661 8.999949 8.225978 6.039465 45 H 4.786952 5.462733 7.270669 6.585709 4.512069 46 H 5.816197 6.879729 8.452522 6.364840 4.026447 47 H 5.399153 6.987037 8.883125 7.543839 5.152054 48 H 6.713364 8.115236 9.923417 8.071543 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483952 0.000000 45 H 4.548286 7.165859 6.054864 1.776249 0.000000 46 H 3.505817 6.443055 6.090451 4.754891 4.373843 47 H 4.904112 6.914496 6.016781 4.936836 4.823157 48 H 3.546358 5.176245 4.590448 4.427819 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087082311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712928440 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000006 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000249 -0.000000811 -0.000000742 2 9 -0.000000185 -0.000000306 -0.000000126 3 9 0.000000710 0.000000871 0.000000464 4 8 0.000000301 0.000000124 0.000000068 5 7 -0.000000532 0.000000279 0.000000360 6 7 -0.000000562 0.000000384 0.000000520 7 7 -0.000000540 0.000000676 0.000001164 8 7 -0.000000124 -0.000000202 -0.000000191 9 7 -0.000000240 0.000000339 0.000000358 10 6 -0.000000801 0.000000519 0.000000362 11 6 -0.000000608 0.000000209 0.000000394 12 6 -0.000000287 -0.000000076 0.000000141 13 6 0.000000070 0.000000045 0.000000169 14 6 0.000000226 -0.000000326 -0.000000459 15 6 0.000000584 -0.000000274 -0.000000466 16 6 0.000000338 -0.000000479 -0.000000119 17 6 -0.000000296 -0.000000729 -0.000000340 18 6 0.000000082 -0.000000438 -0.000000746 19 6 0.000000139 -0.000000024 0.000000336 20 6 -0.000000164 -0.000000279 -0.000000185 21 6 -0.000000383 -0.000000450 -0.000000156 22 6 -0.000000649 -0.000000146 0.000000020 23 6 -0.000000280 0.000000067 0.000000202 24 6 0.000000183 0.000000150 -0.000000251 25 6 0.000000127 0.000000083 -0.000000074 26 6 0.000000242 0.000000030 -0.000000044 27 6 0.000000376 0.000000480 0.000000175 28 6 0.000000597 0.000000528 0.000000309 29 6 0.000000588 0.000000343 0.000000097 30 6 0.000000264 0.000000078 -0.000000120 31 6 0.000000402 -0.000000116 0.000000007 32 1 -0.000000951 0.000000766 0.000000875 33 1 -0.000000653 0.000000353 0.000000202 34 1 0.000000086 0.000000224 0.000000026 35 1 0.000000177 -0.000000434 -0.000000447 36 1 -0.000000275 -0.000000910 -0.000000693 37 1 -0.000000462 -0.000000680 -0.000000350 38 1 -0.000000502 -0.000000404 -0.000000125 39 1 0.000000251 0.000000378 0.000000273 40 1 0.000000270 0.000000096 0.000000056 41 1 0.000000457 0.000000608 0.000000320 42 1 0.000000544 0.000000492 0.000000186 43 1 0.000000161 -0.000000036 -0.000000135 44 1 -0.000000425 -0.000000168 -0.000000061 45 1 -0.000000463 -0.000000163 -0.000000046 46 1 0.000000826 -0.000000035 -0.000000289 47 1 0.000000844 -0.000000444 -0.000000589 48 1 0.000000784 -0.000000189 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001164 RMS 0.000000421 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 0.000000073 Search for a local minimum. Step number 150 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 150 DE= -4.82D-11 DEPred=-1.37D-12 R= 3.52D+01 Trust test= 3.52D+01 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00168 0.00270 0.00340 0.00416 0.00542 Eigenvalues --- 0.00721 0.00820 0.01037 0.01383 0.01410 Eigenvalues --- 0.01574 0.01672 0.01766 0.01905 0.01970 Eigenvalues --- 0.02037 0.02085 0.02105 0.02138 0.02163 Eigenvalues --- 0.02178 0.02214 0.02225 0.02235 0.02260 Eigenvalues --- 0.02286 0.02328 0.02421 0.02459 0.02512 Eigenvalues --- 0.02695 0.03246 0.03469 0.04395 0.04496 Eigenvalues --- 0.04785 0.04848 0.05056 0.05287 0.05552 Eigenvalues --- 0.05581 0.06060 0.06110 0.06518 0.06840 Eigenvalues --- 0.07547 0.07727 0.08421 0.08824 0.10774 Eigenvalues --- 0.11598 0.12325 0.13446 0.13714 0.14364 Eigenvalues --- 0.14620 0.15024 0.15270 0.15498 0.15663 Eigenvalues --- 0.15717 0.15829 0.15915 0.16758 0.17209 Eigenvalues --- 0.18362 0.18812 0.19252 0.19392 0.20389 Eigenvalues --- 0.21026 0.21284 0.21864 0.22093 0.22388 Eigenvalues --- 0.22639 0.22959 0.22991 0.23652 0.23939 Eigenvalues --- 0.24441 0.24908 0.25143 0.26050 0.26401 Eigenvalues --- 0.27769 0.28220 0.29515 0.30177 0.30627 Eigenvalues --- 0.31643 0.31819 0.32509 0.33505 0.33938 Eigenvalues --- 0.34282 0.34333 0.34608 0.34761 0.34956 Eigenvalues --- 0.35318 0.35388 0.35432 0.35472 0.35636 Eigenvalues --- 0.35920 0.36157 0.36593 0.37095 0.37346 Eigenvalues --- 0.38165 0.38321 0.38978 0.40479 0.40829 Eigenvalues --- 0.42408 0.43040 0.44334 0.44961 0.45173 Eigenvalues --- 0.46186 0.46335 0.46615 0.47064 0.47693 Eigenvalues --- 0.47936 0.48897 0.49914 0.50997 0.51272 Eigenvalues --- 0.52415 0.53553 0.53745 0.56126 0.57255 Eigenvalues --- 0.59020 0.64595 1.26654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.79585206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67532042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.368613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932651 6.655188 2 9 0 -2.048454 10.786326 2.831785 3 9 0 2.369583 9.510060 -0.033306 4 8 0 1.063259 8.401863 4.432470 5 7 0 1.116162 11.122830 5.115052 6 7 0 2.082063 10.826786 6.007283 7 7 0 2.796604 12.409252 4.554804 8 7 0 -0.504010 7.371632 6.474173 9 7 0 3.790340 4.335412 11.992562 10 6 0 3.063915 11.625410 5.630487 11 6 0 1.562602 12.059143 4.254262 12 6 0 -0.124545 10.393505 5.118205 13 6 0 -0.076256 9.167879 4.167953 14 6 0 -1.366547 8.305738 4.350766 15 6 0 -1.345552 7.084256 3.427064 16 6 0 -1.491309 7.859257 5.778579 17 6 0 -2.204456 7.262019 8.025257 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001858 4.798006 11.275759 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119569 6.404956 10.053562 22 6 0 0.820876 5.856414 10.908800 23 6 0 2.028331 5.364753 10.395355 24 6 0 2.278113 5.434453 9.019405 25 6 0 1.328998 5.981839 8.171421 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163760 9.344266 1.971467 28 6 0 1.277954 9.821954 0.674978 29 6 0 0.301310 10.612545 0.089008 30 6 0 -0.827806 10.929824 0.836438 31 6 0 -0.939404 10.449647 2.130138 32 1 0 4.007949 11.647158 6.157361 33 1 0 0.960237 12.445481 3.443398 34 1 0 0.944307 8.018628 5.319621 35 1 0 -2.230679 8.930543 4.106713 36 1 0 -2.751817 7.052552 8.932892 37 1 0 -1.038891 6.806126 10.468494 38 1 0 0.634304 5.812732 11.976569 39 1 0 3.215042 5.056899 8.623788 40 1 0 1.516982 6.032250 7.104695 41 1 0 1.949469 8.739795 2.406811 42 1 0 0.429794 10.968731 -0.926753 43 1 0 -1.624430 11.544376 0.431901 44 1 0 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6.278314 9.534986 4.988519 5.865292 18 C 2.543125 6.299274 8.794430 4.084575 5.260347 19 C 8.189819 11.518087 12.267770 7.973491 9.028486 20 C 3.982412 7.579583 9.494216 4.756224 5.943142 21 C 4.703172 8.664356 10.843545 6.081398 6.940767 22 C 6.076482 9.888138 11.639472 6.962823 7.835167 23 C 6.764798 10.159785 11.227511 6.761021 7.865691 24 C 6.291202 9.254641 9.928268 5.596549 6.996551 25 C 4.975424 7.937379 8.991591 4.461713 5.984686 26 C 5.246048 2.374825 3.619987 2.348883 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022624 4.629547 29 C 7.818350 3.615856 2.346952 4.932884 5.117176 30 C 6.893055 2.343497 3.604925 4.785202 4.703488 31 C 5.569077 1.354863 4.063583 3.674889 3.686222 32 H 7.937944 6.962794 6.750984 4.709393 3.118294 33 H 6.803115 3.489855 4.763447 4.164099 2.137322 34 H 4.155320 4.775574 5.736690 0.973682 3.115678 35 H 2.840152 2.258889 6.215948 3.351962 4.126041 36 H 2.453374 7.187440 10.614179 6.052209 6.790016 37 H 4.428949 8.670671 11.367355 6.587792 7.206770 38 H 6.778183 10.749926 12.685367 7.987555 8.689635 39 H 7.116376 9.699383 9.771935 5.778071 7.315192 40 H 4.911494 7.319244 7.985809 3.600239 5.480268 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586261 5.975898 6.082619 43 H 7.323765 2.552230 4.506328 5.753574 5.442467 44 H 4.157463 2.306816 6.090333 3.354826 2.077632 45 H 3.481521 3.826028 6.745260 2.735480 2.035653 46 H 4.211270 4.651132 5.515676 2.569158 5.112909 47 H 3.483167 4.396327 6.601538 3.912428 5.936566 48 H 4.615689 3.492191 4.898576 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321047 0.000000 9 N 8.993315 11.022461 7.623168 0.000000 10 C 1.320533 1.357555 5.615739 9.702978 0.000000 11 C 2.204910 1.317445 5.583158 11.157962 2.082320 12 C 2.418122 3.593573 3.333821 9.964115 3.456342 13 C 3.285339 4.348502 2.954340 9.976362 4.247250 14 C 4.581773 5.849127 2.474951 10.037630 5.682156 15 C 5.693207 6.839944 3.174217 10.358633 6.702279 16 C 4.650540 6.370736 1.302456 8.884081 5.912352 17 C 5.929083 7.971740 2.304212 7.761579 7.247747 18 C 5.119832 7.256052 1.376536 6.859499 6.414663 19 C 8.059097 10.156005 6.478417 1.161681 8.859255 20 C 5.473971 7.709483 2.456998 5.391649 6.673742 21 C 6.385307 8.648236 3.727504 4.830126 7.546609 22 C 7.093663 9.338975 4.870023 3.507948 8.134687 23 C 7.006559 9.182987 5.080943 2.591387 7.935505 24 C 6.179690 8.297549 4.239230 3.512034 7.101423 25 C 5.359488 7.519668 2.858687 4.834257 6.427766 26 C 4.036588 4.305301 4.417425 11.320623 4.632351 27 C 4.396471 4.328273 5.191060 11.506949 4.711967 28 C 5.485413 4.904432 6.542946 12.825831 5.567690 29 C 6.184090 5.421990 7.205719 13.902170 6.274222 30 C 5.934273 5.399194 6.674551 13.757639 6.213874 31 C 4.929884 4.865882 5.341759 12.530832 5.446230 32 H 2.098706 2.148565 6.224007 9.357273 1.081328 33 H 3.232983 2.146807 6.088806 12.119031 3.143459 34 H 3.106947 4.826337 1.961942 8.135977 4.195027 35 H 5.080123 6.129908 3.319105 10.934099 6.133263 36 H 6.794882 8.868306 3.346603 7.716491 8.101830 37 H 6.768195 9.004320 4.069459 5.634597 7.966482 38 H 7.929005 10.162294 5.831148 3.484723 8.942204 39 H 6.435940 8.413609 4.879567 3.492871 7.219974 40 H 4.950879 6.986095 2.505176 5.651430 5.987465 41 H 4.163714 4.335485 4.943163 10.708595 4.467757 42 H 7.129586 6.142016 8.281595 14.906471 7.096986 43 H 6.733343 6.106707 7.428068 14.660756 7.000888 44 H 3.250878 3.984206 4.059853 10.900743 4.122420 45 H 2.487657 4.185904 2.716071 9.138246 3.728528 46 H 5.559357 6.814834 2.986333 9.628148 6.538357 47 H 6.593626 7.846259 3.479749 10.549787 7.670555 48 H 6.047747 6.848024 4.177152 11.314934 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549807 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171020 4.752177 4.800034 3.910668 4.681100 18 C 6.593313 4.336875 4.250169 3.666146 4.352801 19 C 10.202793 8.888165 8.893339 8.907451 9.258992 20 C 7.271323 5.300901 5.255676 4.925311 5.481083 21 C 8.272328 6.345573 6.502001 6.139202 6.773106 22 C 9.127260 7.416873 7.563707 7.334290 7.885263 23 C 9.096416 7.600759 7.594313 7.530713 7.930754 24 C 8.191768 6.751616 6.558819 6.582098 6.864916 25 C 7.234108 5.558571 5.305972 5.221482 5.556749 26 C 3.230170 2.504412 1.521249 2.531927 2.999772 27 C 3.569424 3.558453 2.528498 3.625198 3.677370 28 C 4.230521 4.694245 3.802969 4.775324 4.685270 29 C 4.586158 5.051945 4.343663 5.125007 5.128704 30 C 4.320987 4.372155 3.842951 4.418888 4.665597 31 C 3.655463 3.097691 2.557468 3.116085 3.629440 32 H 3.125898 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862226 3.513114 4.834740 5.836066 34 H 4.224102 2.612097 1.920590 2.522134 3.114206 35 H 4.919237 2.756660 2.168322 1.093923 2.157348 36 H 8.097514 5.711074 5.859853 4.948265 5.682669 37 H 8.542753 6.506221 6.797159 6.307360 7.053590 38 H 9.975641 8.282300 8.528563 8.268697 8.867392 39 H 8.417525 7.205644 6.898352 7.057239 7.205216 40 H 6.667120 5.065698 4.582033 4.589947 4.777634 41 H 3.818483 3.793144 2.718168 3.868246 3.826080 42 H 5.414348 6.097515 5.427263 6.178235 6.098911 43 H 5.003259 5.053276 4.690700 5.090460 5.379726 44 H 2.758366 1.091994 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733830 4.167886 46 H 5.954828 4.192830 2.758012 2.160460 1.092078 47 H 6.793761 4.714334 3.506118 2.173487 1.093150 48 H 5.798513 4.234340 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265877 6.742932 27 C 4.873268 7.233879 6.554316 10.517459 7.367862 28 C 6.129253 8.526843 7.908904 11.857001 8.750578 29 C 6.570030 8.971563 8.541871 12.893612 9.534154 30 C 5.856054 8.187006 7.939919 12.698226 9.067046 31 C 4.508419 6.820099 6.580716 11.450632 7.731524 32 H 6.688311 7.830226 6.908310 8.609361 6.949224 33 H 5.700578 7.607693 7.159495 11.135438 7.986563 34 H 2.483600 4.219908 3.197894 7.076828 3.786503 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827947 2.745139 2.728079 4.583872 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762350 6.913258 42 H 7.636815 10.040790 9.621039 13.913830 10.607295 43 H 6.494981 8.736937 8.632566 13.583273 9.834333 44 H 3.382130 5.117598 4.973207 9.809831 6.076318 45 H 2.537407 3.880346 3.478099 8.047435 4.408012 46 H 2.758995 4.803008 4.190970 8.565584 5.084138 47 H 2.698368 4.505259 4.412775 9.441865 5.596089 48 H 3.433132 5.713484 5.405730 10.231507 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006035 7.897745 6.689876 27 C 8.695214 9.599927 9.356596 8.136452 7.054973 28 C 10.079027 10.984787 10.719862 9.480503 8.422930 29 C 10.824661 11.830411 11.693704 10.510584 9.371498 30 C 10.292298 11.397812 11.423678 10.334737 9.106939 31 C 8.933773 10.062867 10.147779 9.108600 7.848825 32 H 7.726414 8.140413 7.832502 7.055588 6.582480 33 H 9.019324 9.958286 9.980343 9.054455 8.016785 34 H 5.113313 5.994107 5.829342 4.705889 3.525515 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933259 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258644 9.048283 8.672599 7.399979 6.420438 42 H 11.903662 12.898412 12.733814 11.531287 10.414145 43 H 11.011567 12.169546 12.280099 11.238604 9.978212 44 H 7.040253 8.188963 8.494826 7.714705 6.486236 45 H 5.352216 6.446497 6.739399 6.015289 4.828180 46 H 6.441301 7.424576 7.300429 6.139729 4.911868 47 H 6.796922 7.949370 8.099229 7.128069 5.817964 48 H 7.831939 8.930474 8.926179 7.808725 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560074 6.390677 7.185715 7.225739 33 H 3.025406 3.438828 3.827269 3.878888 3.505788 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748974 4.031459 4.988179 5.038061 4.081651 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314902 9.137467 10.505996 11.136369 10.479787 38 H 10.029714 10.623282 12.008918 12.824321 12.346048 39 H 8.121705 8.175735 9.467927 10.592333 10.558347 40 H 5.868457 6.119170 7.467279 8.466217 8.293088 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144764 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322211 3.670067 4.771206 5.480180 5.254123 47 H 4.008767 4.737808 5.665791 5.992549 5.434387 48 H 2.662393 3.192079 3.949807 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822233 4.808066 0.000000 35 H 2.807475 7.106731 4.793404 3.518988 0.000000 36 H 7.816813 8.631825 8.543861 5.258361 5.204848 37 H 9.100183 8.215355 9.227720 5.649259 6.812178 38 H 10.996806 8.904224 10.812706 7.019760 8.936639 39 H 9.407903 7.081205 9.301168 4.984535 8.066286 40 H 7.091787 6.215267 7.405713 2.731326 5.606511 41 H 3.368342 5.172690 3.973060 3.164632 4.516602 42 H 3.389503 7.965433 4.643316 6.927122 6.047157 43 H 2.133472 8.032132 4.069595 6.551269 4.550154 44 H 2.775165 5.156291 2.734511 3.611920 2.594812 45 H 4.087952 4.572745 3.812815 2.518249 3.038808 46 H 4.258873 7.272828 6.122209 2.676367 3.059560 47 H 4.440082 8.507061 6.783144 3.933829 2.523647 48 H 3.086975 7.800567 5.644996 3.769890 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718785 2.461850 0.000000 39 H 6.299332 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812497 10.093445 7.335953 5.439482 42 H 11.075726 12.220310 13.896830 11.572389 9.489730 43 H 9.680617 11.114273 13.085602 11.515853 9.207507 44 H 6.009829 7.058665 8.999953 8.225983 6.039471 45 H 4.786953 5.462735 7.270672 6.585716 4.512078 46 H 5.816201 6.879732 8.452525 6.364838 4.026444 47 H 5.399148 6.987030 8.883118 7.543828 5.152042 48 H 6.713362 8.115236 9.923417 8.071544 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483948 0.000000 45 H 4.548288 7.165858 6.054861 1.776249 0.000000 46 H 3.505810 6.443048 6.090447 4.754889 4.373843 47 H 4.904112 6.914500 6.016787 4.936839 4.823156 48 H 3.546365 5.176247 4.590448 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086433325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712279480 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000866 -0.000000598 2 9 -0.000000105 -0.000000289 -0.000000275 3 9 0.000000753 0.000000840 0.000000444 4 8 0.000000059 0.000000366 0.000000208 5 7 -0.000000562 0.000000099 0.000000552 6 7 -0.000000627 0.000000423 0.000000244 7 7 -0.000000494 0.000000570 0.000000817 8 7 -0.000000007 -0.000000332 -0.000000207 9 7 -0.000000164 0.000000250 0.000000355 10 6 -0.000000782 0.000000692 0.000000674 11 6 -0.000000571 0.000000265 0.000000623 12 6 -0.000000116 -0.000000044 0.000000046 13 6 0.000000147 -0.000000245 -0.000000035 14 6 0.000000136 -0.000000241 -0.000000383 15 6 0.000000747 -0.000000123 -0.000000452 16 6 0.000000156 -0.000000480 -0.000000239 17 6 -0.000000185 -0.000000810 -0.000000480 18 6 0.000000014 -0.000000283 -0.000000477 19 6 0.000000061 0.000000046 0.000000434 20 6 -0.000000233 -0.000000336 -0.000000159 21 6 -0.000000282 -0.000000451 -0.000000199 22 6 -0.000000754 -0.000000095 -0.000000040 23 6 -0.000000242 0.000000029 0.000000174 24 6 0.000000107 0.000000208 -0.000000284 25 6 0.000000041 0.000000131 -0.000000064 26 6 0.000000251 0.000000174 0.000000051 27 6 0.000000355 0.000000412 0.000000191 28 6 0.000000713 0.000000447 0.000000333 29 6 0.000000536 0.000000424 0.000000069 30 6 0.000000109 0.000000113 -0.000000002 31 6 0.000000258 -0.000000166 -0.000000048 32 1 -0.000000936 0.000000780 0.000000798 33 1 -0.000000590 0.000000365 0.000000257 34 1 0.000000098 0.000000220 -0.000000063 35 1 0.000000262 -0.000000546 -0.000000447 36 1 -0.000000298 -0.000000927 -0.000000697 37 1 -0.000000486 -0.000000688 -0.000000341 38 1 -0.000000515 -0.000000413 -0.000000116 39 1 0.000000306 0.000000374 0.000000253 40 1 0.000000284 0.000000152 -0.000000002 41 1 0.000000497 0.000000597 0.000000311 42 1 0.000000564 0.000000520 0.000000134 43 1 0.000000180 -0.000000044 -0.000000139 44 1 -0.000000500 -0.000000182 -0.000000071 45 1 -0.000000510 -0.000000274 0.000000055 46 1 0.000000746 -0.000000063 -0.000000310 47 1 0.000000790 -0.000000407 -0.000000584 48 1 0.000000816 -0.000000190 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000936 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000066 Search for a local minimum. Step number 151 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 DE= 6.82D-12 DEPred=-3.37D-12 R=-2.02D+00 Trust test=-2.02D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00000 0.00035 0.00141 0.00209 0.00456 Eigenvalues --- 0.00550 0.00732 0.00793 0.01100 0.01355 Eigenvalues --- 0.01550 0.01669 0.01714 0.01754 0.01847 Eigenvalues --- 0.01953 0.02005 0.02084 0.02096 0.02112 Eigenvalues --- 0.02141 0.02159 0.02192 0.02217 0.02234 Eigenvalues --- 0.02240 0.02248 0.02281 0.02382 0.02451 Eigenvalues --- 0.02605 0.03012 0.03216 0.03544 0.03772 Eigenvalues --- 0.04583 0.04648 0.04841 0.05107 0.05266 Eigenvalues --- 0.05493 0.05566 0.05911 0.06575 0.06852 Eigenvalues --- 0.06937 0.07450 0.07638 0.08886 0.09249 Eigenvalues --- 0.10815 0.11400 0.12686 0.13277 0.13467 Eigenvalues --- 0.14418 0.14876 0.15137 0.15200 0.15362 Eigenvalues --- 0.15612 0.15728 0.15836 0.15972 0.16501 Eigenvalues --- 0.17151 0.17905 0.18307 0.18802 0.19882 Eigenvalues --- 0.20771 0.20944 0.21593 0.21925 0.22112 Eigenvalues --- 0.22201 0.22544 0.22808 0.23252 0.23839 Eigenvalues --- 0.24323 0.24837 0.25322 0.25679 0.26115 Eigenvalues --- 0.26681 0.27717 0.28424 0.28875 0.29602 Eigenvalues --- 0.30395 0.31212 0.32226 0.32894 0.33704 Eigenvalues --- 0.33995 0.34168 0.34284 0.34670 0.34826 Eigenvalues --- 0.35074 0.35261 0.35356 0.35411 0.35725 Eigenvalues --- 0.35790 0.35975 0.36085 0.36765 0.37224 Eigenvalues --- 0.37828 0.37848 0.38782 0.39910 0.41010 Eigenvalues --- 0.41911 0.42779 0.43449 0.43700 0.44788 Eigenvalues --- 0.45565 0.45949 0.46436 0.46984 0.47519 Eigenvalues --- 0.47970 0.48423 0.50133 0.50667 0.52047 Eigenvalues --- 0.52656 0.54319 0.55517 0.56655 0.58222 Eigenvalues --- 0.62706 0.70454 1.27162 Eigenvalue 1 is 1.41D-07 Eigenvector: D61 D62 D60 D58 D55 1 -0.24235 -0.23477 -0.22276 -0.21190 -0.20565 D37 D31 D59 D56 D57 1 0.20506 0.20438 -0.20431 -0.19807 -0.19231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.27803488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00019785 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 3.28328 -0.00000 0.00000 -0.00001 -0.00001 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00002 -0.00002 2.64238 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00002 0.00002 2.54726 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00001 -0.00001 2.49544 R11 2.56541 -0.00000 0.00000 -0.00002 -0.00002 2.56539 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46127 R14 2.60128 -0.00000 0.00000 -0.00001 -0.00001 2.60126 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00001 -0.00001 2.04340 R17 2.04370 0.00000 0.00000 0.00002 0.00002 2.04372 R18 2.93210 0.00000 0.00000 -0.00002 -0.00002 2.93209 R19 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 0.00000 0.00000 0.00001 0.00001 2.06303 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 -0.00003 -0.00003 2.87472 R23 2.89424 -0.00000 0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00001 -0.00001 2.06535 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00002 0.00002 2.70178 R33 2.64775 0.00000 0.00000 0.00002 0.00002 2.64777 R34 2.64694 0.00000 0.00000 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 0.00001 0.00001 2.05126 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64786 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00002 0.00002 2.64597 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61815 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00002 -0.00002 2.63650 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00001 0.00001 2.04602 R47 2.62000 0.00000 0.00000 0.00002 0.00002 2.62002 R48 2.62816 0.00000 0.00000 0.00001 0.00001 2.62817 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04855 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56255 A2 1.86337 -0.00000 0.00000 -0.00004 -0.00004 1.86334 A3 1.91554 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00001 0.00001 1.96240 A9 2.01405 0.00000 0.00000 0.00002 0.00002 2.01407 A10 2.12029 -0.00000 0.00000 -0.00001 -0.00001 2.12028 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 0.00001 0.00001 1.95210 A16 1.91235 -0.00000 0.00000 -0.00002 -0.00002 1.91233 A17 1.85490 0.00000 0.00000 0.00002 0.00002 1.85492 A18 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A19 1.91590 -0.00000 0.00000 -0.00004 -0.00004 1.91586 A20 1.89999 0.00000 0.00000 0.00002 0.00002 1.90001 A21 1.92009 -0.00000 0.00000 -0.00002 -0.00002 1.92007 A22 1.92681 0.00000 0.00000 0.00003 0.00003 1.92684 A23 1.86848 0.00000 0.00000 -0.00001 -0.00001 1.86847 A24 1.91610 0.00000 0.00000 0.00002 0.00002 1.91612 A25 1.90543 0.00000 0.00000 0.00002 0.00002 1.90546 A26 1.92634 -0.00000 0.00000 -0.00004 -0.00004 1.92630 A27 1.93710 -0.00000 0.00000 -0.00001 -0.00001 1.93708 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00002 -0.00002 1.88709 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00001 -0.00001 1.90900 A32 1.89275 0.00000 0.00000 0.00003 0.00003 1.89278 A33 1.91514 0.00000 0.00000 0.00002 0.00002 1.91516 A34 1.93201 -0.00000 0.00000 -0.00002 -0.00002 1.93199 A35 1.92707 0.00000 0.00000 0.00001 0.00001 1.92708 A36 1.90126 -0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00001 -0.00001 2.16073 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00002 -0.00002 2.11158 A44 2.24339 0.00000 0.00000 0.00001 0.00001 2.24341 A45 1.98950 0.00000 0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 0.00000 0.00000 0.00001 0.00001 2.08479 A47 2.20883 -0.00000 0.00000 -0.00001 -0.00001 2.20883 A48 2.11808 0.00000 0.00000 0.00001 0.00001 2.11809 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00001 -0.00001 2.07453 A51 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A52 2.09636 0.00000 0.00000 0.00001 0.00001 2.09636 A53 2.07784 -0.00000 0.00000 -0.00001 -0.00001 2.07783 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A57 2.09466 0.00000 0.00000 0.00001 0.00001 2.09467 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08875 A62 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 0.00000 0.00000 0.00001 0.00001 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00001 0.00001 2.04631 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00001 -0.00001 2.08493 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00001 0.00001 2.07587 A74 2.13375 -0.00000 0.00000 -0.00001 -0.00001 2.13374 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A77 2.12332 -0.00000 0.00000 -0.00001 -0.00001 2.12331 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13964 A85 3.14457 0.00000 0.00000 -0.00002 -0.00002 3.14455 D1 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D2 3.13027 0.00000 0.00000 0.00001 0.00001 3.13027 D3 0.00785 0.00000 0.00000 -0.00003 -0.00003 0.00781 D4 -3.10852 0.00000 0.00000 -0.00004 -0.00004 -3.10856 D5 1.17169 0.00000 0.00000 0.00015 0.00015 1.17184 D6 -0.94570 -0.00000 0.00000 0.00012 0.00012 -0.94557 D7 -3.04305 0.00000 0.00000 0.00016 0.00016 -3.04289 D8 0.00975 0.00000 0.00000 0.00001 0.00001 0.00976 D9 3.06965 0.00000 0.00000 0.00002 0.00002 3.06968 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00002 -0.00002 3.13148 D12 -3.06207 0.00000 0.00000 -0.00001 -0.00001 -3.06208 D13 0.08158 0.00000 0.00000 -0.00003 -0.00003 0.08156 D14 -1.59786 0.00000 0.00000 -0.00009 -0.00009 -1.59794 D15 2.54297 0.00000 0.00000 -0.00009 -0.00009 2.54288 D16 0.49279 0.00000 0.00000 -0.00012 -0.00012 0.49268 D17 1.44374 0.00000 0.00000 -0.00008 -0.00008 1.44367 D18 -0.69861 0.00000 0.00000 -0.00008 -0.00008 -0.69870 D19 -2.74879 -0.00000 0.00000 -0.00011 -0.00011 -2.74890 D20 -0.00461 -0.00000 0.00000 -0.00002 -0.00002 -0.00463 D21 3.12965 0.00000 0.00000 -0.00001 -0.00001 3.12963 D22 -0.00233 0.00000 0.00000 0.00002 0.00002 -0.00232 D23 -3.13646 -0.00000 0.00000 0.00001 0.00001 -3.13645 D24 0.00853 -0.00000 0.00000 -0.00001 -0.00001 0.00852 D25 -3.13522 -0.00000 0.00000 0.00001 0.00001 -3.13521 D26 -0.00698 -0.00000 0.00000 -0.00003 -0.00003 -0.00701 D27 -3.13765 -0.00000 0.00000 0.00000 0.00000 -3.13765 D28 0.01338 0.00000 0.00000 0.00000 0.00000 0.01338 D29 -3.14087 -0.00000 0.00000 0.00002 0.00002 -3.14085 D30 0.88567 0.00000 0.00000 0.00010 0.00010 0.88577 D31 3.00945 0.00000 0.00000 0.00014 0.00014 3.00959 D32 -1.15990 0.00000 0.00000 0.00012 0.00012 -1.15978 D33 3.01983 0.00000 0.00000 0.00009 0.00009 3.01992 D34 -1.13957 0.00000 0.00000 0.00013 0.00013 -1.13944 D35 0.97427 0.00000 0.00000 0.00011 0.00011 0.97437 D36 -1.16880 -0.00000 0.00000 0.00010 0.00010 -1.16869 D37 0.95499 -0.00000 0.00000 0.00014 0.00014 0.95513 D38 3.06883 -0.00000 0.00000 0.00012 0.00012 3.06894 D39 -1.01890 -0.00000 0.00000 -0.00004 -0.00004 -1.01895 D40 1.10531 -0.00000 0.00000 -0.00005 -0.00005 1.10527 D41 -3.11269 0.00000 0.00000 -0.00002 -0.00002 -3.11271 D42 -3.13866 0.00000 0.00000 -0.00005 -0.00005 -3.13871 D43 -1.01444 0.00000 0.00000 -0.00005 -0.00005 -1.01449 D44 1.05073 0.00000 0.00000 -0.00002 -0.00002 1.05072 D45 1.04332 -0.00000 0.00000 -0.00006 -0.00006 1.04326 D46 -3.11565 -0.00000 0.00000 -0.00007 -0.00007 -3.11571 D47 -1.05047 0.00000 0.00000 -0.00003 -0.00003 -1.05050 D48 -0.03800 0.00000 0.00000 0.00013 0.00013 -0.03787 D49 3.13868 0.00000 0.00000 0.00005 0.00005 3.13873 D50 2.03994 -0.00000 0.00000 0.00011 0.00011 2.04004 D51 -1.06657 -0.00000 0.00000 0.00003 0.00003 -1.06654 D52 -2.13566 0.00000 0.00000 0.00012 0.00012 -2.13554 D53 1.04102 0.00000 0.00000 0.00004 0.00004 1.04106 D54 0.99649 0.00000 0.00000 -0.00013 -0.00013 0.99636 D55 3.09549 0.00000 0.00000 -0.00014 -0.00014 3.09535 D56 -1.08990 0.00000 0.00000 -0.00015 -0.00015 -1.09005 D57 -1.13173 0.00000 0.00000 -0.00013 -0.00013 -1.13186 D58 0.96728 0.00000 0.00000 -0.00014 -0.00014 0.96714 D59 3.06507 -0.00000 0.00000 -0.00014 -0.00014 3.06493 D60 3.07719 0.00000 0.00000 -0.00017 -0.00017 3.07702 D61 -1.10699 -0.00000 0.00000 -0.00018 -0.00018 -1.10717 D62 0.99080 -0.00000 0.00000 -0.00018 -0.00018 0.99062 D63 2.36184 0.00000 0.00000 -0.00006 -0.00006 2.36178 D64 -0.79164 0.00000 0.00000 -0.00009 -0.00009 -0.79173 D65 -1.78412 0.00000 0.00000 -0.00007 -0.00007 -1.78420 D66 1.34558 0.00000 0.00000 -0.00011 -0.00011 1.34548 D67 0.30014 0.00000 0.00000 -0.00006 -0.00006 0.30008 D68 -2.85334 0.00000 0.00000 -0.00009 -0.00009 -2.85343 D69 -0.01351 -0.00000 0.00000 0.00003 0.00003 -0.01348 D70 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D71 3.10044 -0.00000 0.00000 0.00003 0.00003 3.10047 D72 -0.02744 0.00000 0.00000 0.00001 0.00001 -0.02743 D73 2.87459 0.00000 0.00000 0.00002 0.00002 2.87462 D74 -0.26742 0.00000 0.00000 0.00007 0.00007 -0.26735 D75 -0.28139 0.00000 0.00000 0.00004 0.00004 -0.28134 D76 2.85979 0.00000 0.00000 0.00009 0.00009 2.85988 D77 3.12869 -0.00000 0.00000 0.00003 0.00003 3.12872 D78 -0.03515 0.00000 0.00000 0.00004 0.00004 -0.03511 D79 -0.01249 -0.00000 0.00000 -0.00002 -0.00002 -0.01251 D80 3.10686 -0.00000 0.00000 -0.00001 -0.00001 3.10685 D81 -3.13190 0.00000 0.00000 -0.00002 -0.00002 -3.13191 D82 0.00364 0.00000 0.00000 -0.00003 -0.00003 0.00361 D83 0.00929 0.00000 0.00000 0.00003 0.00003 0.00932 D84 -3.13836 0.00000 0.00000 0.00002 0.00002 -3.13834 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00647 D86 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00002 -0.00002 -3.11312 D88 0.01812 -0.00000 0.00000 -0.00001 -0.00001 0.01811 D89 3.14127 0.00000 0.00000 0.00002 0.00002 3.14129 D90 0.00287 0.00000 0.00000 0.00002 0.00002 0.00289 D91 0.00996 0.00000 0.00000 0.00001 0.00001 0.00998 D92 -3.12843 0.00000 0.00000 0.00001 0.00001 -3.12842 D93 3.13877 -0.00000 0.00000 -0.00001 -0.00001 3.13876 D94 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13745 D97 -0.00013 -0.00000 0.00000 -0.00002 -0.00002 -0.00015 D98 -3.13561 0.00000 0.00000 -0.00001 -0.00001 -3.13562 D99 3.13955 -0.00000 0.00000 -0.00002 -0.00002 3.13954 D100 0.00408 -0.00000 0.00000 -0.00001 -0.00001 0.00407 D101 -3.10974 0.00000 0.00000 -0.00003 -0.00003 -3.10977 D102 0.01954 -0.00000 0.00000 -0.00006 -0.00006 0.01948 D103 -0.00144 0.00000 0.00000 0.00004 0.00004 -0.00139 D104 3.12784 0.00000 0.00000 0.00001 0.00001 3.12786 D105 -0.02519 0.00000 0.00000 0.00002 0.00002 -0.02518 D106 3.10742 -0.00000 0.00000 0.00005 0.00005 3.10747 D107 -3.13269 -0.00000 0.00000 -0.00006 -0.00006 -3.13275 D108 -0.00008 -0.00000 0.00000 -0.00003 -0.00003 -0.00011 D109 -3.14120 -0.00000 0.00000 -0.00003 -0.00003 -3.14123 D110 0.00206 -0.00000 0.00000 -0.00002 -0.00002 0.00204 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 0.00000 0.00000 0.00001 0.00001 -3.12707 D113 -3.14100 -0.00000 0.00000 -0.00001 -0.00001 -3.14101 D114 -0.00159 -0.00000 0.00000 0.00001 0.00001 -0.00158 D115 -0.00107 -0.00000 0.00000 -0.00002 -0.00002 -0.00109 D116 3.13833 -0.00000 0.00000 0.00001 0.00001 3.13833 D117 -0.00046 0.00000 0.00000 0.00003 0.00003 -0.00043 D118 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D119 -3.13982 0.00000 0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 -0.00001 -0.00001 0.00183 D121 3.13380 -0.00000 0.00000 0.00002 0.00002 3.13383 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00005 0.00005 -0.00781 D124 -3.14063 0.00000 0.00000 0.00002 0.00002 -3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001206 0.000006 NO RMS Displacement 0.000198 0.000004 NO Predicted change in Energy=-6.881759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989546 7.932779 6.655250 2 9 0 -2.048368 10.786382 2.831815 3 9 0 2.369573 9.509700 -0.033263 4 8 0 1.063322 8.402021 4.432618 5 7 0 1.116122 11.123063 5.114973 6 7 0 2.082080 10.827205 6.007205 7 7 0 2.796424 12.409588 4.554534 8 7 0 -0.504009 7.371603 6.474198 9 7 0 3.790263 4.335058 11.992507 10 6 0 3.063827 11.625896 5.630293 11 6 0 1.562446 12.059331 4.254062 12 6 0 -0.124519 10.393630 5.118248 13 6 0 -0.076206 9.167977 4.168048 14 6 0 -1.366493 8.305832 4.350833 15 6 0 -1.345459 7.084369 3.427112 16 6 0 -1.491276 7.859326 5.778636 17 6 0 -2.204430 7.262086 8.025302 18 6 0 -0.879867 7.033793 7.754608 19 6 0 3.001790 4.797700 11.275723 20 6 0 0.115747 6.469197 8.673841 21 6 0 -0.119598 6.404796 10.053574 22 6 0 0.820829 5.856205 10.908796 23 6 0 2.028277 5.364525 10.395337 24 6 0 2.278067 5.434278 9.019380 25 6 0 1.328972 5.981727 8.171417 26 6 0 0.036664 9.654016 2.730973 27 6 0 1.163776 9.344131 1.971541 28 6 0 1.277972 9.821707 0.675013 29 6 0 0.301349 10.612308 0.089002 30 6 0 -0.827747 10.929691 0.836432 31 6 0 -0.939327 10.449632 2.130178 32 1 0 4.007864 11.647796 6.157143 33 1 0 0.960028 12.445527 3.443155 34 1 0 0.944278 8.018729 5.319731 35 1 0 -2.230609 8.930638 4.106742 36 1 0 -2.751802 7.052669 8.932945 37 1 0 -1.038914 6.805964 10.468528 38 1 0 0.634255 5.812491 11.976562 39 1 0 3.214989 5.056714 8.623760 40 1 0 1.516966 6.032182 7.104694 41 1 0 1.949464 8.739658 2.406927 42 1 0 0.429812 10.968412 -0.926793 43 1 0 -1.624355 11.544248 0.431868 44 1 0 -0.941914 11.060981 4.837229 45 1 0 -0.279780 10.058530 6.145588 46 1 0 -0.449636 6.490700 3.621249 47 1 0 -2.227423 6.459974 3.592165 48 1 0 -1.333239 7.398245 2.380285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862872 0.000000 3 F 8.714531 5.418191 0.000000 4 O 4.646076 4.234426 4.783026 0.000000 5 N 5.422811 3.916651 5.538810 2.805791 0.000000 6 N 5.875293 5.210122 6.189162 3.065731 1.347845 7 N 7.611326 5.392083 5.444211 4.367962 2.189213 8 N 2.554524 5.226157 7.428054 2.772424 4.306480 9 N 9.348568 12.634376 13.168691 9.007126 10.026391 10 C 7.164704 5.888191 6.085732 3.978669 2.076523 11 C 6.596573 4.084258 5.053041 3.695528 1.347951 12 C 4.077566 3.013838 5.791364 2.418173 1.439192 13 C 4.024853 2.879960 4.873358 1.398289 2.478038 14 C 2.843204 2.987557 5.884537 2.433093 3.831981 15 C 3.720712 3.814887 5.626534 2.923949 5.021883 16 C 1.737430 4.190675 7.169941 2.938070 4.229770 17 C 1.715599 6.278322 9.534870 4.988490 5.865426 18 C 2.543130 6.299302 8.794311 4.084562 5.260587 19 C 8.189848 11.518159 12.267673 7.973511 9.028887 20 C 3.982415 7.579627 9.494106 4.756225 5.943463 21 C 4.703184 8.664424 10.843462 6.081393 6.941097 22 C 6.076494 9.888203 11.639385 6.962820 7.835520 23 C 6.764816 10.159844 11.227407 6.761031 7.866068 24 C 6.291213 9.254675 9.928131 5.596560 6.996912 25 C 4.975437 7.937411 8.991452 4.461727 5.985022 26 C 5.246004 2.374822 3.619985 2.348854 3.001130 27 C 6.417097 3.624642 2.345336 2.637150 3.612207 28 C 7.585711 4.080065 1.338131 4.022584 4.629576 29 C 7.818279 3.615867 2.346965 4.932847 5.117139 30 C 6.893004 2.343503 3.604941 4.785166 4.703396 31 C 5.569042 1.354868 4.063590 3.674853 3.686107 32 H 7.938087 6.962599 6.751043 4.709498 3.118275 33 H 6.803057 3.489547 4.763547 4.164090 2.137347 34 H 4.155234 4.775516 5.736637 0.973680 3.115822 35 H 2.840176 2.258857 6.215837 3.351957 4.125999 36 H 2.453367 7.187435 10.614065 6.052179 6.790129 37 H 4.428969 8.670761 11.367303 6.587792 7.207085 38 H 6.778194 10.749998 12.685289 7.987543 8.689981 39 H 7.116392 9.699414 9.771788 5.778098 7.315559 40 H 4.911508 7.319256 7.985643 3.600267 5.480578 41 H 6.564535 4.511349 2.593064 2.236665 3.702512 42 H 8.854064 4.505735 2.586293 5.975867 6.082588 43 H 7.323725 2.552234 4.506350 5.753538 5.442342 44 H 4.157361 2.306800 6.090494 3.354810 2.077621 45 H 3.481581 3.826064 6.745257 2.735363 2.035667 46 H 4.211402 4.651026 5.515229 2.569146 5.112886 47 H 3.483170 4.396362 6.601282 3.912405 5.936550 48 H 4.615669 3.492100 4.898395 3.311064 5.229929 6 7 8 9 10 6 N 0.000000 7 N 2.263730 0.000000 8 N 4.341328 6.321334 0.000000 9 N 8.993870 11.023120 7.623195 0.000000 10 C 1.320529 1.357547 5.616105 9.703700 0.000000 11 C 2.204919 1.317446 5.583372 11.158454 2.082312 12 C 2.418122 3.593573 3.333956 9.964299 3.456330 13 C 3.285383 4.348496 2.954371 9.976415 4.247273 14 C 4.581872 5.849119 2.474943 10.037647 5.682216 15 C 5.693306 6.839900 3.174158 10.358588 6.702333 16 C 4.650745 6.370846 1.302450 8.884105 5.912531 17 C 5.929330 7.971922 2.304203 7.761607 7.247995 18 C 5.120207 7.256360 1.376530 6.859525 6.415048 19 C 8.059658 10.156643 6.478445 1.161682 8.859966 20 C 5.474454 7.709926 2.457003 5.391675 6.674271 21 C 6.385780 8.648708 3.727522 4.830144 7.547151 22 C 7.094166 9.339510 4.870040 3.507970 8.135292 23 C 7.007102 9.183569 5.080961 2.591399 7.936169 24 C 6.180232 8.298101 4.239236 3.512051 7.102074 25 C 5.360004 7.520150 2.858693 4.834273 6.428350 26 C 4.036557 4.305209 4.417405 11.320637 4.632286 27 C 4.396519 4.328328 5.190982 11.506911 4.712018 28 C 5.485426 4.904438 6.542860 12.825779 5.567690 29 C 6.184037 5.421862 7.205658 13.902152 6.274117 30 C 5.934180 5.398981 6.674519 13.757660 6.213707 31 C 4.929788 4.865672 5.341748 12.530864 5.446067 32 H 2.098689 2.148550 6.224416 9.358149 1.081322 33 H 3.233005 2.146813 6.088951 12.119461 3.143459 34 H 3.107210 4.826553 1.961913 8.136031 4.195306 35 H 5.080159 6.129818 3.319124 10.934146 6.133243 36 H 6.795108 8.868477 3.346600 7.716538 8.102065 37 H 6.768633 9.004762 4.069489 5.634612 7.966979 38 H 7.929487 10.162832 5.831165 3.484745 8.942797 39 H 6.436490 8.414187 4.879576 3.492876 7.220654 40 H 4.951371 6.986532 2.505177 5.651444 5.988011 41 H 4.163826 4.335660 4.943055 10.708519 4.467915 42 H 7.129535 6.141888 8.281529 14.906453 7.096879 43 H 6.733216 6.106429 7.428048 14.660794 7.000667 44 H 3.250852 3.984198 4.059919 10.900897 4.122383 45 H 2.487649 4.185924 2.716218 9.138372 3.728521 46 H 5.559465 6.814775 2.986347 9.628162 6.538419 47 H 6.593705 7.846215 3.479560 10.549576 7.670595 48 H 6.047870 6.847995 4.177135 11.314955 6.911568 11 12 13 14 15 11 C 0.000000 12 C 2.523337 0.000000 13 C 3.324531 1.551593 0.000000 14 C 4.762018 2.547613 1.562545 0.000000 15 C 5.821513 3.911758 2.549787 1.531559 0.000000 16 C 5.411986 2.954122 2.511769 1.501186 2.480219 17 C 7.171135 4.752217 4.800018 3.910661 4.681108 18 C 6.593539 4.336986 4.250180 3.666139 4.352765 19 C 10.203271 8.888349 8.893393 8.907468 9.258949 20 C 7.271657 5.301051 5.255705 4.925309 5.481034 21 C 8.272689 6.345728 6.502036 6.139213 6.773076 22 C 9.127665 7.417032 7.563742 7.334298 7.885226 23 C 9.096851 7.600928 7.594356 7.530723 7.930708 24 C 8.192173 6.751772 6.558852 6.582095 6.864853 25 C 7.234464 5.558720 5.306005 5.221481 5.556693 26 C 3.230069 2.504414 1.521235 2.531876 2.999660 27 C 3.569475 3.558500 2.528483 3.625101 3.677155 28 C 4.230541 4.694297 3.802954 4.775220 4.685025 29 C 4.586062 5.051980 4.343645 5.124913 5.128480 30 C 4.320799 4.372166 3.842930 4.418812 4.665420 31 C 3.655254 3.097678 2.557446 3.116032 3.629321 32 H 3.125884 4.441715 5.175484 6.581429 7.545595 33 H 1.081491 2.862247 3.513058 4.834631 5.835884 34 H 4.224245 2.612102 1.920555 2.522073 3.114150 35 H 4.919115 2.756647 2.168303 1.093919 2.157336 36 H 8.097615 5.711090 5.859829 4.948258 5.682694 37 H 8.543099 6.506378 6.797203 6.307385 7.053582 38 H 9.976049 8.282454 8.528595 8.268705 8.867358 39 H 8.417945 7.205803 6.898392 7.057240 7.205152 40 H 6.667436 5.065834 4.582063 4.589942 4.777571 41 H 3.818628 3.793190 2.718151 3.868145 3.825869 42 H 5.414261 6.097555 5.427248 6.178137 6.098677 43 H 5.003017 5.053275 4.690679 5.090395 5.379571 44 H 2.758371 1.092000 2.186486 2.829788 4.238481 45 H 3.312835 1.091708 2.178346 2.733870 4.167903 46 H 5.954711 4.192801 2.757944 2.160469 1.092077 47 H 6.793674 4.714317 3.506088 2.173469 1.093148 48 H 5.798427 4.234357 2.812149 2.169764 1.092938 16 17 18 19 20 16 C 0.000000 17 C 2.431624 0.000000 18 C 2.227059 1.371080 0.000000 19 C 7.731699 6.613861 5.697862 0.000000 20 C 3.591267 2.536237 1.467994 4.230004 0.000000 21 C 4.719349 3.032385 2.501777 3.717455 1.401141 22 C 5.973012 4.409448 3.772000 2.451868 2.422380 23 C 6.318641 5.208994 4.268163 1.429719 2.800289 24 C 5.530933 4.941846 3.759075 2.453587 2.421999 25 C 4.147841 3.761064 2.481843 3.719806 1.400704 26 C 3.852760 6.226857 5.739556 10.265892 6.742923 27 C 4.873183 7.233792 6.554235 10.517421 7.367797 28 C 6.129164 8.526755 7.908818 11.856950 8.750506 29 C 6.569958 8.971498 8.541813 12.893595 9.534112 30 C 5.856005 8.186968 7.939893 12.698247 9.067038 31 C 4.508390 6.820075 6.580707 11.450665 7.731531 32 H 6.688522 7.830522 6.908751 8.610219 6.949837 33 H 5.700579 7.607754 7.159658 11.135850 7.986826 34 H 2.483531 4.219832 3.197848 7.076880 3.786498 35 H 2.118856 4.259092 4.327753 9.790478 5.694074 36 H 3.491316 1.080411 2.212007 6.608882 2.937757 37 H 4.827970 2.745146 2.728106 4.583883 2.160452 38 H 6.864525 5.076604 4.648552 2.669494 3.407063 39 H 6.172381 5.881489 4.629483 2.673098 3.406305 40 H 3.761170 4.026036 2.677764 4.596317 2.148631 41 H 4.897152 7.141722 6.285919 9.762273 6.913156 42 H 7.636738 10.040722 9.620978 13.913812 10.607250 43 H 6.494943 8.736913 8.632554 13.583311 9.834339 44 H 3.382106 5.117554 4.973248 9.809980 6.076407 45 H 2.537494 3.880425 3.478230 8.047566 4.408153 46 H 2.759071 4.803127 4.191027 8.565604 5.084173 47 H 2.698287 4.505177 4.412608 9.441657 5.595888 48 H 3.433127 5.713469 5.405712 10.231526 6.524687 21 22 23 24 25 21 C 0.000000 22 C 1.384471 0.000000 23 C 2.410878 1.401185 0.000000 24 C 2.785723 2.423108 1.400185 0.000000 25 C 2.412438 2.786971 2.411594 1.385468 0.000000 26 C 8.012635 9.050694 9.006039 7.897730 6.689858 27 C 8.695170 9.599884 9.356547 8.136377 7.054893 28 C 10.078983 10.984740 10.719801 9.480411 8.422834 29 C 10.824650 11.830398 11.693676 10.510522 9.371432 30 C 10.292320 11.397832 11.423687 10.334712 9.106909 31 C 8.933804 10.062895 10.147800 9.108595 7.848817 32 H 7.727042 8.141126 7.833298 7.056373 6.583168 33 H 9.019626 9.958631 9.980710 9.054784 8.017062 34 H 5.113304 5.994114 5.829377 4.705931 3.525547 35 H 6.797136 8.064202 8.390572 7.529057 6.155346 36 H 2.933266 4.254317 5.276134 5.284529 4.287140 37 H 1.085480 2.134133 3.389804 3.870906 3.400437 38 H 2.148721 1.084825 2.155051 3.404421 3.871744 39 H 3.870550 3.404787 2.154418 1.084847 2.148795 40 H 3.393091 3.871274 3.396401 2.145411 1.084336 41 H 8.258559 9.048198 8.672510 7.399868 6.420322 42 H 11.903651 12.898400 12.733785 11.531221 10.414074 43 H 11.011607 12.169585 12.280123 11.238594 9.978197 44 H 7.040349 8.189071 8.494953 7.714820 6.486337 45 H 5.352362 6.446629 6.739524 6.015394 4.828291 46 H 6.441359 7.424622 7.300452 6.139724 4.911877 47 H 6.796747 7.949180 8.099021 7.127844 5.817750 48 H 7.831936 8.930476 8.926190 7.808731 6.529250 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386400 0.000000 29 C 2.822835 2.428170 1.386453 0.000000 30 C 2.442097 2.787228 2.384898 1.390770 0.000000 31 C 1.395177 2.381247 2.725474 2.394189 1.384444 32 H 5.611081 5.560124 6.390670 7.185599 7.225564 33 H 3.025282 3.438869 3.827288 3.878775 3.505553 34 H 3.193680 3.607664 4.993545 5.873716 5.631495 35 H 2.748917 4.031366 4.988077 5.037962 4.081564 36 H 7.280591 8.309254 9.596880 10.010400 9.180785 37 H 8.314927 9.137446 10.505980 11.136387 10.479837 38 H 10.029723 10.623244 12.008880 12.824319 12.346079 39 H 8.121691 8.175661 9.467828 10.592262 10.558316 40 H 5.868425 6.119069 7.467156 8.466122 8.293032 41 H 2.144728 1.082707 2.149711 3.405272 3.869832 42 H 3.906592 3.402548 2.144782 1.084044 2.166083 43 H 3.408496 3.871018 3.383751 2.166657 1.084406 44 H 2.715415 3.948883 4.877268 4.928760 4.004578 45 H 3.453022 4.474024 5.692967 6.109552 5.407988 46 H 3.321995 3.669700 4.770801 5.479818 5.253838 47 H 4.008696 4.737616 5.665582 5.992388 5.434291 48 H 2.662353 3.191963 3.949626 4.272243 3.887173 31 32 33 34 35 31 C 0.000000 32 H 6.490512 0.000000 33 H 3.052058 4.158294 0.000000 34 H 4.430632 4.822546 4.808151 0.000000 35 H 2.807411 7.106732 4.793219 3.518924 0.000000 36 H 7.816781 8.632113 8.543909 5.258288 5.204867 37 H 9.100237 8.215921 9.228017 5.649244 6.812246 38 H 10.996841 8.904923 10.813062 7.019758 8.936686 39 H 9.407896 7.082034 9.301508 4.984603 8.066304 40 H 7.091759 6.215911 7.405946 2.731380 5.606521 41 H 3.368340 5.172852 3.973187 3.164580 4.516509 42 H 3.389505 7.965311 4.643215 6.927075 6.047052 43 H 2.133473 8.031898 4.069299 6.551211 4.550077 44 H 2.775226 5.156242 2.734555 3.611901 2.594746 45 H 4.087968 4.572723 3.812876 2.518163 3.038876 46 H 4.258666 7.272944 6.121996 2.676324 3.059554 47 H 4.440041 8.507139 6.782985 3.933686 2.523684 48 H 3.086856 7.800688 5.644805 3.769937 2.476723 36 37 38 39 40 36 H 0.000000 37 H 2.313625 0.000000 38 H 4.718796 2.461839 0.000000 39 H 6.299367 4.955677 4.297984 0.000000 40 H 4.754606 4.294955 4.956060 2.478382 0.000000 41 H 8.218075 8.812433 10.093364 7.335846 5.439347 42 H 11.075656 12.220330 13.896830 11.572313 9.489629 43 H 9.680586 11.114343 13.085653 11.515834 9.207463 44 H 6.009755 7.058761 9.000057 8.226110 6.039562 45 H 4.787009 5.462900 7.270802 6.585810 4.512167 46 H 5.816348 6.879816 8.452576 6.364817 4.026432 47 H 5.399092 6.986890 8.882936 7.543602 5.151826 48 H 6.713352 8.115238 9.923416 8.071562 5.684174 41 42 43 44 45 41 H 0.000000 42 H 4.288400 0.000000 43 H 4.953662 2.529258 0.000000 44 H 4.433394 5.925720 4.484025 0.000000 45 H 4.548246 7.165890 6.054902 1.776270 0.000000 46 H 3.505434 6.442672 6.090194 4.754832 4.373849 47 H 4.903889 6.914325 6.016728 4.936799 4.823161 48 H 3.546299 5.176022 4.590253 4.427793 4.729101 46 47 48 46 H 0.000000 47 H 1.778290 0.000000 48 H 1.773241 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340495 0.0735342 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5028479280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4654325021 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000210 0.000007 0.000004 Rot= 1.000000 -0.000000 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000621 0.000001436 0.000002556 2 9 0.000003028 0.000000614 -0.000002163 3 9 -0.000000157 0.000001146 -0.000000452 4 8 0.000000800 -0.000007293 0.000005609 5 7 -0.000000312 0.000001080 -0.000003295 6 7 -0.000005968 0.000003289 -0.000001727 7 7 -0.000005609 0.000003306 -0.000002562 8 7 0.000009114 0.000001086 -0.000000766 9 7 -0.000002869 0.000001101 -0.000001847 10 6 0.000009087 -0.000001978 0.000005654 11 6 -0.000004487 -0.000001376 0.000000125 12 6 -0.000007070 0.000002077 -0.000000021 13 6 -0.000000362 0.000006558 -0.000004872 14 6 0.000005655 -0.000003168 0.000001232 15 6 -0.000001840 -0.000003486 0.000000437 16 6 -0.000005747 0.000000431 -0.000007438 17 6 -0.000004527 -0.000002177 -0.000000026 18 6 -0.000003785 -0.000000676 0.000006124 19 6 -0.000002940 0.000003586 -0.000002543 20 6 0.000004761 0.000001765 0.000006929 21 6 -0.000003775 0.000000838 -0.000007108 22 6 0.000006737 -0.000003965 -0.000003252 23 6 0.000000824 -0.000000505 -0.000003015 24 6 -0.000000359 -0.000001339 0.000011474 25 6 -0.000004344 0.000000134 -0.000001203 26 6 0.000001339 -0.000001858 -0.000004820 27 6 0.000003757 0.000002799 0.000001630 28 6 -0.000004517 0.000005086 -0.000001663 29 6 -0.000001540 -0.000001400 0.000002741 30 6 0.000005494 0.000000373 -0.000001201 31 6 -0.000005639 0.000002817 -0.000004000 32 1 0.000003255 0.000000965 0.000002327 33 1 0.000002390 -0.000002805 0.000006682 34 1 0.000005124 -0.000003938 0.000002508 35 1 -0.000002479 -0.000000294 0.000002719 36 1 0.000001599 -0.000001881 -0.000001930 37 1 0.000001081 -0.000000937 -0.000002201 38 1 -0.000001198 -0.000000425 0.000000925 39 1 0.000000771 0.000000496 -0.000000772 40 1 0.000000316 0.000000102 0.000000154 41 1 -0.000001062 0.000001720 -0.000001211 42 1 0.000001722 -0.000000506 0.000001846 43 1 0.000001128 -0.000001156 -0.000000611 44 1 0.000000497 -0.000004031 0.000001940 45 1 -0.000000337 0.000003880 -0.000000624 46 1 0.000001963 0.000000043 0.000001654 47 1 -0.000000791 -0.000002202 -0.000002049 48 1 0.000000649 0.000000666 -0.000001895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011474 RMS 0.000003374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012424 RMS 0.000002593 Search for a local minimum. Step number 152 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 DE= 4.19D-09 DEPred=-6.88D-11 R=-6.08D+01 Trust test=-6.08D+01 RLast= 7.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00025 0.00193 0.00243 0.00377 Eigenvalues --- 0.00489 0.00685 0.00802 0.01088 0.01320 Eigenvalues --- 0.01423 0.01686 0.01759 0.01785 0.01850 Eigenvalues --- 0.02004 0.02025 0.02067 0.02106 0.02124 Eigenvalues --- 0.02160 0.02166 0.02187 0.02220 0.02231 Eigenvalues --- 0.02252 0.02267 0.02304 0.02382 0.02430 Eigenvalues --- 0.02618 0.03004 0.03366 0.03788 0.04285 Eigenvalues --- 0.04586 0.04728 0.04980 0.05201 0.05327 Eigenvalues --- 0.05523 0.05593 0.05791 0.06426 0.06659 Eigenvalues --- 0.06919 0.07659 0.07806 0.08954 0.10282 Eigenvalues --- 0.11000 0.11610 0.12619 0.13165 0.13864 Eigenvalues --- 0.14474 0.14940 0.15124 0.15391 0.15454 Eigenvalues --- 0.15622 0.15792 0.15923 0.16097 0.16595 Eigenvalues --- 0.17268 0.18121 0.18407 0.19837 0.20138 Eigenvalues --- 0.20767 0.21437 0.21785 0.21964 0.22095 Eigenvalues --- 0.22356 0.22469 0.22883 0.23260 0.24020 Eigenvalues --- 0.24286 0.24917 0.25242 0.25534 0.26232 Eigenvalues --- 0.26344 0.27590 0.28007 0.29057 0.29317 Eigenvalues --- 0.30609 0.31519 0.32891 0.33049 0.33483 Eigenvalues --- 0.33703 0.34210 0.34511 0.34517 0.34790 Eigenvalues --- 0.35149 0.35222 0.35364 0.35424 0.35591 Eigenvalues --- 0.35664 0.35960 0.36202 0.36652 0.37540 Eigenvalues --- 0.37596 0.38035 0.38783 0.40321 0.40960 Eigenvalues --- 0.41681 0.42787 0.43430 0.44007 0.45126 Eigenvalues --- 0.45469 0.45656 0.46319 0.46787 0.47321 Eigenvalues --- 0.47937 0.48343 0.49004 0.50271 0.51050 Eigenvalues --- 0.52611 0.52820 0.54240 0.55052 0.56752 Eigenvalues --- 0.57689 0.63114 1.25948 Eigenvalue 1 is 1.19D-06 Eigenvector: D76 D74 D75 D73 D58 1 0.28619 0.28358 0.27670 0.27409 0.20321 D55 D61 D57 D59 D67 1 0.18331 0.18297 0.17462 0.16114 -0.15706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-5.01136965D-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=T Rises=F RFO-DIIS coefs: 0.01720 0.98280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028530 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00001 -0.00001 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00003 -0.00003 3.24198 R3 2.56033 -0.00000 -0.00001 0.00001 -0.00000 2.56033 R4 2.52870 -0.00000 0.00000 -0.00002 -0.00001 2.52869 R5 2.64238 0.00001 0.00002 -0.00001 0.00001 2.64240 R6 1.83999 0.00000 0.00000 -0.00001 -0.00000 1.83998 R7 2.54706 0.00000 -0.00000 -0.00004 -0.00004 2.54701 R8 2.54726 -0.00001 -0.00002 0.00001 -0.00000 2.54726 R9 2.71968 0.00000 0.00000 -0.00002 -0.00001 2.71967 R10 2.49544 0.00000 0.00001 0.00000 0.00001 2.49545 R11 2.56539 0.00001 0.00002 -0.00004 -0.00002 2.56537 R12 2.48961 0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46127 0.00001 0.00001 0.00001 0.00002 2.46130 R14 2.60126 0.00000 0.00001 -0.00000 0.00001 2.60127 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04340 0.00000 0.00001 -0.00001 0.00000 2.04340 R17 2.04372 -0.00001 -0.00002 0.00001 -0.00001 2.04372 R18 2.93209 0.00000 0.00002 0.00003 0.00005 2.93214 R19 2.06358 -0.00000 -0.00001 0.00002 0.00001 2.06359 R20 2.06303 -0.00000 -0.00001 0.00001 0.00000 2.06303 R21 2.95278 0.00000 0.00001 -0.00002 -0.00001 2.95277 R22 2.87472 0.00001 0.00003 -0.00000 0.00003 2.87474 R23 2.89423 0.00000 0.00001 -0.00000 0.00001 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00001 0.00001 0.00002 2.06723 R26 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 0.00000 0.00000 0.00000 0.00001 2.06576 R28 2.06535 0.00000 0.00001 -0.00001 0.00000 2.06535 R29 2.59096 0.00000 -0.00000 -0.00001 -0.00001 2.59095 R30 2.04168 -0.00000 -0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 -0.00000 -0.00000 0.00002 0.00002 2.77412 R32 2.70178 -0.00001 -0.00002 0.00001 -0.00001 2.70177 R33 2.64777 -0.00001 -0.00002 -0.00000 -0.00002 2.64775 R34 2.64695 -0.00000 -0.00001 -0.00000 -0.00001 2.64694 R35 2.61627 0.00000 0.00000 -0.00001 -0.00001 2.61626 R36 2.05126 -0.00000 -0.00001 0.00000 -0.00000 2.05126 R37 2.64786 -0.00001 -0.00001 -0.00000 -0.00001 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64597 -0.00001 -0.00002 0.00000 -0.00002 2.64595 R40 2.61815 0.00000 0.00000 -0.00000 -0.00000 2.61815 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63650 0.00001 0.00002 -0.00000 0.00001 2.63651 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00001 -0.00000 -0.00001 2.04601 R47 2.62002 -0.00001 -0.00001 0.00001 -0.00001 2.62001 R48 2.62817 -0.00001 -0.00001 0.00000 -0.00001 2.62817 R49 2.04855 -0.00000 -0.00000 0.00001 0.00000 2.04855 R50 2.61622 -0.00000 -0.00000 0.00001 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00001 0.00001 2.04924 A1 1.56255 0.00000 0.00000 0.00000 0.00001 1.56256 A2 1.86334 0.00001 0.00003 0.00001 0.00005 1.86338 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00001 1.91553 A4 2.10022 0.00000 -0.00000 0.00005 0.00005 2.10027 A5 2.26390 0.00000 0.00000 -0.00004 -0.00003 2.26386 A6 1.78350 0.00000 0.00001 0.00001 0.00002 1.78352 A7 1.78416 0.00000 0.00000 0.00001 0.00001 1.78417 A8 1.96240 -0.00000 -0.00001 -0.00002 -0.00002 1.96238 A9 2.01407 -0.00001 -0.00002 -0.00001 -0.00002 2.01404 A10 2.12028 0.00000 0.00001 -0.00000 0.00001 2.12029 A11 2.14882 0.00000 0.00000 0.00001 0.00001 2.14883 A12 1.92744 0.00000 0.00001 -0.00001 -0.00001 1.92744 A13 2.14418 -0.00000 -0.00001 -0.00000 -0.00002 2.14417 A14 2.21156 -0.00000 0.00001 0.00001 0.00002 2.21158 A15 1.95210 0.00000 -0.00001 0.00001 -0.00000 1.95210 A16 1.91233 0.00000 0.00002 0.00000 0.00002 1.91236 A17 1.85492 -0.00000 -0.00002 0.00001 -0.00001 1.85491 A18 1.92672 -0.00000 -0.00001 -0.00001 -0.00002 1.92670 A19 1.91586 0.00000 0.00004 0.00001 0.00004 1.91590 A20 1.90001 -0.00000 -0.00002 -0.00001 -0.00003 1.89998 A21 1.92007 0.00000 0.00002 0.00000 0.00003 1.92010 A22 1.92684 -0.00000 -0.00003 -0.00002 -0.00005 1.92679 A23 1.86847 0.00000 0.00001 0.00001 0.00002 1.86848 A24 1.91612 -0.00000 -0.00002 0.00001 -0.00001 1.91611 A25 1.90546 -0.00000 -0.00002 -0.00004 -0.00006 1.90539 A26 1.92630 0.00000 0.00004 0.00004 0.00008 1.92639 A27 1.93708 0.00000 0.00001 -0.00001 0.00001 1.93709 A28 1.92198 -0.00000 -0.00000 -0.00002 -0.00002 1.92196 A29 1.88709 0.00000 0.00002 0.00002 0.00004 1.88712 A30 1.91513 0.00000 -0.00000 0.00002 0.00002 1.91515 A31 1.90900 -0.00000 0.00001 -0.00003 -0.00002 1.90897 A32 1.89278 -0.00000 -0.00003 0.00002 -0.00002 1.89276 A33 1.91516 -0.00000 -0.00002 0.00004 0.00002 1.91518 A34 1.93199 0.00000 0.00002 -0.00002 -0.00000 1.93199 A35 1.92708 -0.00000 -0.00001 -0.00002 -0.00003 1.92705 A36 1.90125 0.00000 0.00001 0.00001 0.00002 1.90127 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00001 1.89407 A39 1.98237 -0.00000 -0.00000 0.00000 -0.00000 1.98237 A40 2.14003 0.00000 -0.00000 0.00002 0.00002 2.14005 A41 2.16073 -0.00000 0.00001 -0.00003 -0.00002 2.16071 A42 1.92787 -0.00000 -0.00000 0.00000 0.00000 1.92787 A43 2.11158 0.00000 0.00002 -0.00003 -0.00001 2.11157 A44 2.24341 -0.00000 -0.00001 0.00002 0.00001 2.24342 A45 1.98949 0.00000 0.00001 0.00001 0.00002 1.98951 A46 2.08479 -0.00000 -0.00001 0.00001 0.00000 2.08479 A47 2.20883 0.00000 0.00001 -0.00002 -0.00002 2.20881 A48 2.11809 -0.00000 -0.00001 0.00001 0.00000 2.11809 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07453 0.00000 0.00001 -0.00001 0.00000 2.07453 A51 2.10878 -0.00000 -0.00001 0.00001 0.00000 2.10878 A52 2.09636 -0.00000 -0.00001 0.00000 -0.00000 2.09636 A53 2.07783 0.00000 0.00001 -0.00001 -0.00000 2.07783 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10268 -0.00000 -0.00000 0.00000 0.00000 2.10268 A56 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08834 A57 2.09467 -0.00000 -0.00001 0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09019 0.00000 0.00001 -0.00001 -0.00000 2.09019 A60 2.09316 -0.00000 -0.00000 0.00000 0.00000 2.09316 A61 2.08875 0.00000 0.00001 -0.00000 0.00001 2.08875 A62 2.10128 -0.00000 -0.00001 0.00000 -0.00001 2.10127 A63 2.10752 -0.00000 -0.00001 0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00001 2.07927 A65 2.09638 0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00001 0.00002 2.09860 A67 2.13779 0.00000 0.00000 -0.00001 -0.00000 2.13778 A68 2.04631 -0.00000 -0.00001 -0.00001 -0.00001 2.04630 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09383 A70 2.08493 0.00000 0.00001 -0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00001 2.10435 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07587 -0.00000 -0.00001 0.00000 -0.00000 2.07586 A74 2.13374 0.00000 0.00001 -0.00000 0.00000 2.13375 A75 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 A76 2.09428 -0.00000 -0.00001 -0.00000 -0.00001 2.09427 A77 2.12331 0.00000 0.00001 -0.00000 0.00001 2.12332 A78 2.08118 0.00000 0.00000 -0.00001 -0.00001 2.08118 A79 2.12377 -0.00000 -0.00000 0.00001 0.00001 2.12377 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07823 A81 2.08444 0.00000 0.00000 -0.00002 -0.00002 2.08442 A82 2.05299 -0.00000 -0.00000 0.00001 0.00001 2.05300 A83 2.14572 0.00000 0.00000 0.00001 0.00001 2.14573 A84 3.13964 -0.00000 -0.00000 0.00001 0.00001 3.13964 A85 3.14455 0.00000 0.00002 0.00000 0.00002 3.14457 D1 -0.00051 -0.00000 -0.00004 -0.00001 -0.00005 -0.00056 D2 3.13027 -0.00000 -0.00001 0.00006 0.00005 3.13032 D3 0.00781 0.00000 0.00003 -0.00000 0.00003 0.00784 D4 -3.10856 0.00000 0.00004 0.00003 0.00006 -3.10850 D5 1.17184 -0.00000 -0.00015 0.00001 -0.00013 1.17171 D6 -0.94557 0.00000 -0.00012 0.00002 -0.00010 -0.94568 D7 -3.04289 -0.00000 -0.00016 -0.00003 -0.00019 -3.04308 D8 0.00976 -0.00000 -0.00001 0.00002 0.00001 0.00977 D9 3.06968 -0.00000 -0.00002 0.00012 0.00010 3.06977 D10 -0.01215 0.00000 0.00000 -0.00001 -0.00001 -0.01216 D11 3.13148 0.00000 0.00002 0.00002 0.00004 3.13152 D12 -3.06208 -0.00000 0.00001 -0.00012 -0.00011 -3.06219 D13 0.08156 0.00000 0.00002 -0.00008 -0.00006 0.08150 D14 -1.59794 -0.00000 0.00008 -0.00005 0.00003 -1.59791 D15 2.54288 -0.00000 0.00009 -0.00004 0.00005 2.54293 D16 0.49268 0.00000 0.00012 -0.00004 0.00008 0.49275 D17 1.44367 0.00000 0.00007 0.00006 0.00014 1.44381 D18 -0.69870 -0.00000 0.00008 0.00007 0.00015 -0.69854 D19 -2.74890 0.00000 0.00011 0.00008 0.00019 -2.74871 D20 -0.00463 0.00000 0.00002 -0.00003 -0.00001 -0.00464 D21 3.12963 0.00000 0.00001 0.00002 0.00003 3.12966 D22 -0.00232 -0.00000 -0.00002 0.00002 0.00001 -0.00231 D23 -3.13645 -0.00000 -0.00001 -0.00002 -0.00003 -3.13648 D24 0.00852 0.00000 0.00001 -0.00001 0.00000 0.00853 D25 -3.13521 0.00000 -0.00001 -0.00004 -0.00005 -3.13526 D26 -0.00701 0.00000 0.00003 0.00002 0.00005 -0.00696 D27 -3.13765 0.00000 -0.00000 -0.00005 -0.00005 -3.13769 D28 0.01338 -0.00000 -0.00000 -0.00002 -0.00003 0.01335 D29 -3.14085 -0.00000 -0.00002 -0.00002 -0.00004 -3.14089 D30 0.88577 0.00000 -0.00010 -0.00006 -0.00016 0.88561 D31 3.00959 -0.00000 -0.00014 -0.00008 -0.00022 3.00937 D32 -1.15978 -0.00000 -0.00011 -0.00005 -0.00016 -1.15994 D33 3.01992 0.00000 -0.00009 -0.00006 -0.00015 3.01977 D34 -1.13944 -0.00000 -0.00013 -0.00008 -0.00021 -1.13965 D35 0.97437 0.00000 -0.00010 -0.00005 -0.00015 0.97422 D36 -1.16869 0.00000 -0.00010 -0.00008 -0.00018 -1.16887 D37 0.95513 -0.00000 -0.00014 -0.00010 -0.00023 0.95489 D38 3.06894 0.00000 -0.00011 -0.00006 -0.00018 3.06876 D39 -1.01895 0.00000 0.00004 0.00002 0.00007 -1.01888 D40 1.10527 0.00000 0.00005 0.00003 0.00008 1.10534 D41 -3.11271 -0.00000 0.00002 0.00005 0.00007 -3.11264 D42 -3.13871 0.00000 0.00005 0.00003 0.00007 -3.13863 D43 -1.01449 0.00000 0.00005 0.00003 0.00009 -1.01441 D44 1.05072 -0.00000 0.00002 0.00006 0.00008 1.05079 D45 1.04326 0.00000 0.00006 0.00005 0.00011 1.04337 D46 -3.11571 0.00000 0.00007 0.00005 0.00012 -3.11559 D47 -1.05050 0.00000 0.00003 0.00008 0.00011 -1.05039 D48 -0.03787 -0.00000 -0.00013 0.00006 -0.00006 -0.03793 D49 3.13873 -0.00000 -0.00005 0.00005 0.00001 3.13874 D50 2.04004 0.00000 -0.00010 0.00005 -0.00005 2.03999 D51 -1.06654 0.00000 -0.00003 0.00004 0.00001 -1.06653 D52 -2.13554 -0.00000 -0.00012 0.00006 -0.00006 -2.13560 D53 1.04106 -0.00000 -0.00004 0.00005 0.00001 1.04107 D54 0.99636 -0.00000 0.00013 0.00012 0.00025 0.99661 D55 3.09535 -0.00000 0.00014 0.00014 0.00029 3.09563 D56 -1.09005 -0.00000 0.00014 0.00011 0.00025 -1.08979 D57 -1.13186 0.00000 0.00013 0.00014 0.00027 -1.13159 D58 0.96714 0.00000 0.00014 0.00016 0.00030 0.96743 D59 3.06493 0.00000 0.00014 0.00013 0.00027 3.06519 D60 3.07702 0.00000 0.00016 0.00012 0.00029 3.07731 D61 -1.10717 0.00000 0.00018 0.00015 0.00032 -1.10685 D62 0.99062 0.00000 0.00018 0.00011 0.00029 0.99091 D63 2.36178 -0.00000 0.00006 -0.00009 -0.00003 2.36175 D64 -0.79173 0.00000 0.00009 -0.00001 0.00008 -0.79165 D65 -1.78420 0.00000 0.00007 -0.00010 -0.00002 -1.78422 D66 1.34548 0.00000 0.00010 -0.00002 0.00008 1.34556 D67 0.30008 0.00000 0.00006 -0.00011 -0.00005 0.30003 D68 -2.85343 0.00000 0.00009 -0.00004 0.00005 -2.85338 D69 -0.01348 -0.00000 -0.00003 0.00001 -0.00001 -0.01349 D70 -3.14138 -0.00000 -0.00001 0.00001 0.00000 -3.14138 D71 3.10047 -0.00000 -0.00003 -0.00002 -0.00005 3.10042 D72 -0.02743 0.00000 -0.00001 -0.00002 -0.00003 -0.02746 D73 2.87462 0.00000 -0.00002 0.00024 0.00022 2.87484 D74 -0.26735 -0.00000 -0.00007 0.00025 0.00018 -0.26716 D75 -0.28134 0.00000 -0.00004 0.00025 0.00021 -0.28114 D76 2.85988 -0.00000 -0.00009 0.00026 0.00017 2.86005 D77 3.12872 -0.00000 -0.00003 -0.00001 -0.00004 3.12868 D78 -0.03511 -0.00000 -0.00004 0.00003 -0.00000 -0.03511 D79 -0.01251 0.00000 0.00002 -0.00002 -0.00000 -0.01251 D80 3.10685 0.00000 0.00001 0.00003 0.00003 3.10688 D81 -3.13191 0.00000 0.00002 0.00001 0.00003 -3.13188 D82 0.00361 0.00000 0.00003 -0.00001 0.00002 0.00363 D83 0.00932 -0.00000 -0.00003 0.00002 -0.00001 0.00931 D84 -3.13834 -0.00000 -0.00002 0.00000 -0.00002 -3.13836 D85 0.00647 0.00000 0.00000 0.00001 0.00001 0.00648 D86 3.13770 -0.00000 -0.00000 0.00002 0.00002 3.13772 D87 -3.11312 0.00000 0.00001 -0.00004 -0.00002 -3.11314 D88 0.01811 -0.00000 0.00001 -0.00002 -0.00001 0.01810 D89 3.14129 -0.00000 -0.00002 0.00002 -0.00000 3.14129 D90 0.00289 -0.00000 -0.00002 -0.00000 -0.00002 0.00287 D91 0.00998 -0.00000 -0.00001 0.00000 -0.00001 0.00997 D92 -3.12842 -0.00000 -0.00001 -0.00001 -0.00002 -3.12845 D93 3.13876 0.00000 0.00001 -0.00001 -0.00001 3.13876 D94 -0.00094 0.00000 0.00001 -0.00001 -0.00000 -0.00094 D95 -0.00603 0.00000 0.00000 0.00000 0.00001 -0.00602 D96 3.13745 0.00000 0.00000 0.00000 0.00001 3.13746 D97 -0.00015 0.00000 0.00002 -0.00001 0.00001 -0.00015 D98 -3.13562 0.00000 0.00001 0.00001 0.00001 -3.13560 D99 3.13954 0.00000 0.00002 -0.00002 0.00000 3.13954 D100 0.00407 0.00000 0.00001 0.00000 0.00001 0.00408 D101 -3.10977 0.00000 0.00003 0.00003 0.00006 -3.10971 D102 0.01948 0.00000 0.00006 0.00001 0.00007 0.01955 D103 -0.00139 -0.00000 -0.00004 0.00004 -0.00000 -0.00140 D104 3.12786 -0.00000 -0.00001 0.00002 0.00000 3.12786 D105 -0.02518 0.00000 -0.00002 -0.00004 -0.00005 -0.02523 D106 3.10747 -0.00000 -0.00004 -0.00004 -0.00009 3.10738 D107 -3.13275 0.00000 0.00006 -0.00005 0.00001 -3.13274 D108 -0.00011 0.00000 0.00003 -0.00005 -0.00002 -0.00013 D109 -3.14123 0.00000 0.00003 0.00000 0.00003 -3.14120 D110 0.00204 0.00000 0.00002 -0.00001 0.00002 0.00205 D111 0.01285 0.00000 -0.00000 0.00003 0.00003 0.01287 D112 -3.12707 -0.00000 -0.00001 0.00002 0.00001 -3.12706 D113 -3.14101 0.00000 0.00001 -0.00003 -0.00002 -3.14102 D114 -0.00158 -0.00000 -0.00001 -0.00005 -0.00006 -0.00164 D115 -0.00109 0.00000 0.00001 -0.00002 -0.00000 -0.00109 D116 3.13833 -0.00000 -0.00000 -0.00004 -0.00004 3.13829 D117 -0.00043 -0.00000 -0.00003 0.00001 -0.00002 -0.00045 D118 3.14121 -0.00000 -0.00001 -0.00001 -0.00001 3.14120 D119 -3.13981 -0.00000 -0.00001 0.00003 0.00002 -3.13979 D120 0.00183 0.00000 0.00001 0.00002 0.00003 0.00186 D121 3.13383 -0.00000 -0.00002 0.00003 0.00000 3.13383 D122 0.00103 0.00000 0.00000 0.00003 0.00004 0.00106 D123 -0.00781 -0.00000 -0.00004 0.00004 -0.00001 -0.00782 D124 -3.14061 -0.00000 -0.00002 0.00004 0.00003 -3.14058 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001308 0.000006 NO RMS Displacement 0.000285 0.000004 NO Predicted change in Energy=-4.236663D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989563 7.932766 6.655252 2 9 0 -2.048414 10.786369 2.831828 3 9 0 2.369505 9.509990 -0.033383 4 8 0 1.063187 8.401735 4.432398 5 7 0 1.116185 11.122673 5.115056 6 7 0 2.082026 10.826664 6.007330 7 7 0 2.796618 12.409156 4.554934 8 7 0 -0.504015 7.371616 6.474129 9 7 0 3.790364 4.335430 11.992553 10 6 0 3.063873 11.625341 5.630624 11 6 0 1.562652 12.059009 4.254292 12 6 0 -0.124557 10.393425 5.118151 13 6 0 -0.076305 9.167781 4.167891 14 6 0 -1.366596 8.305660 4.350724 15 6 0 -1.345599 7.084161 3.427045 16 6 0 -1.491343 7.859232 5.778556 17 6 0 -2.204386 7.262198 8.025309 18 6 0 -0.879834 7.033913 7.754582 19 6 0 3.001886 4.798052 11.275764 20 6 0 0.115816 6.469398 8.673842 21 6 0 -0.119596 6.404875 10.053546 22 6 0 0.820836 5.856327 10.908783 23 6 0 2.028367 5.364828 10.395363 24 6 0 2.278224 5.434700 9.019433 25 6 0 1.329116 5.982095 8.171450 26 6 0 0.036580 9.653962 2.730851 27 6 0 1.163696 9.344170 1.971385 28 6 0 1.277922 9.821941 0.674931 29 6 0 0.301338 10.612663 0.089027 30 6 0 -0.827756 10.929972 0.836483 31 6 0 -0.939380 10.449695 2.130147 32 1 0 4.007867 11.647104 6.157560 33 1 0 0.960313 12.445348 3.443400 34 1 0 0.944234 8.018487 5.319539 35 1 0 -2.230740 8.930444 4.106630 36 1 0 -2.751731 7.052816 8.932970 37 1 0 -1.038992 6.805887 10.468471 38 1 0 0.634196 5.812503 11.976533 39 1 0 3.215210 5.057267 8.623834 40 1 0 1.517162 6.032630 7.104740 41 1 0 1.949364 8.739614 2.406681 42 1 0 0.429861 10.968942 -0.926699 43 1 0 -1.624335 11.544628 0.432007 44 1 0 -0.941837 11.060885 4.837045 45 1 0 -0.280007 10.058352 6.145473 46 1 0 -0.449920 6.490334 3.621350 47 1 0 -2.227718 6.459938 3.591935 48 1 0 -1.333132 7.398033 2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862857 0.000000 3 F 8.714648 5.418172 0.000000 4 O 4.646051 4.234426 4.783085 0.000000 5 N 5.422626 3.916749 5.538770 2.805767 0.000000 6 N 5.874987 5.210181 6.189224 3.065734 1.347822 7 N 7.611129 5.392297 5.444285 4.367977 2.189207 8 N 2.554534 5.226094 7.428154 2.772351 4.306107 9 N 9.348531 12.634272 13.168828 9.007123 10.025859 10 C 7.164430 5.888346 6.085872 3.978709 2.076529 11 C 6.596449 4.084460 5.052986 3.695516 1.347951 12 C 4.077472 3.013786 5.791296 2.418226 1.439185 13 C 4.024835 2.879949 4.873376 1.398296 2.478055 14 C 2.843224 2.987614 5.884663 2.433052 3.831966 15 C 3.720762 3.815046 5.626829 2.923865 5.021886 16 C 1.737431 4.190664 7.170062 2.938039 4.229596 17 C 1.715583 6.278244 9.534965 4.988445 5.865069 18 C 2.543113 6.299207 8.794405 4.084504 5.260147 19 C 8.189812 11.518052 12.267806 7.973502 9.028345 20 C 3.982403 7.579528 9.494213 4.756183 5.942951 21 C 4.703144 8.664354 10.843593 6.081424 6.940710 22 C 6.076452 9.888130 11.639529 6.962858 7.835107 23 C 6.764789 10.159740 11.227533 6.761015 7.865526 24 C 6.291206 9.254546 9.928233 5.596472 6.996251 25 C 4.975437 7.937275 8.991537 4.461601 5.984348 26 C 5.246044 2.374814 3.619981 2.348884 3.001181 27 C 6.417183 3.624631 2.345329 2.637209 3.612200 28 C 7.585819 4.080054 1.338124 4.022643 4.629554 29 C 7.818387 3.615863 2.346952 4.932899 5.117133 30 C 6.893092 2.343508 3.604926 4.785212 4.703426 31 C 5.569089 1.354866 4.063573 3.674884 3.686180 32 H 7.937760 6.962751 6.751241 4.709537 3.118279 33 H 6.803007 3.489796 4.763420 4.164074 2.137335 34 H 4.155266 4.775544 5.736703 0.973678 3.115662 35 H 2.840184 2.258943 6.215934 3.351956 4.126100 36 H 2.453340 7.187350 10.614154 6.052134 6.789771 37 H 4.428908 8.670726 11.367452 6.587872 7.206836 38 H 6.778140 10.749948 12.685456 7.987623 8.689654 39 H 7.116391 9.699262 9.771866 5.777959 7.314819 40 H 4.911530 7.319094 7.985695 3.600022 5.479795 41 H 6.564630 4.511340 2.593050 2.236740 3.702492 42 H 8.854197 4.505742 2.586266 5.975917 6.082555 43 H 7.323808 2.552242 4.506340 5.753580 5.442375 44 H 4.157426 2.306680 6.090265 3.354838 2.077634 45 H 3.481334 3.825901 6.745286 2.735539 2.035655 46 H 4.211289 4.651284 5.515846 2.569192 5.112964 47 H 3.483323 4.396353 6.601532 3.912418 5.936555 48 H 4.615799 3.492334 4.898506 3.310771 5.229859 6 7 8 9 10 6 N 0.000000 7 N 2.263708 0.000000 8 N 4.340837 6.320941 0.000000 9 N 8.993188 11.022284 7.623196 0.000000 10 C 1.320535 1.357535 5.615647 9.702820 0.000000 11 C 2.204896 1.317445 5.583049 11.157825 2.082313 12 C 2.418129 3.593557 3.333765 9.964100 3.456347 13 C 3.285396 4.348563 2.954299 9.976376 4.247341 14 C 4.581790 5.849165 2.474941 10.037655 5.682207 15 C 5.693226 6.840005 3.174211 10.358647 6.702352 16 C 4.650479 6.370688 1.302462 8.884107 5.912313 17 C 5.928827 7.971494 2.304212 7.761573 7.247487 18 C 5.119616 7.255845 1.376533 6.859516 6.414455 19 C 8.058951 10.155816 6.478446 1.161681 8.859081 20 C 5.473759 7.709269 2.457015 5.391657 6.673527 21 C 6.385235 8.648146 3.727544 4.830128 7.546521 22 C 7.093595 9.338880 4.870060 3.507960 8.134598 23 C 7.006381 9.182776 5.080968 2.591391 7.935303 24 C 6.179364 8.297200 4.239230 3.512037 7.101077 25 C 5.359117 7.519299 2.858678 4.834260 6.427394 26 C 4.036632 4.305366 4.417406 11.320635 4.632442 27 C 4.396587 4.328429 5.191044 11.506983 4.712159 28 C 5.485485 4.904543 6.542942 12.825862 5.567834 29 C 6.184089 5.422004 7.205727 13.902189 6.274266 30 C 5.934236 5.399161 6.674560 13.757648 6.213864 31 C 4.929863 4.865877 5.341750 12.530832 5.446239 32 H 2.098702 2.148548 6.223913 9.357084 1.081323 33 H 3.232974 2.146820 6.088705 12.118910 3.143458 34 H 3.107006 4.826377 1.961873 8.135998 4.195120 35 H 5.080184 6.129987 3.319122 10.934149 6.133348 36 H 6.794594 8.868019 3.346604 7.716492 8.101526 37 H 6.768248 9.004357 4.069523 5.634595 7.966517 38 H 7.929023 10.162285 5.831193 3.484738 8.942202 39 H 6.435538 8.413171 4.879557 3.492866 7.219543 40 H 4.950368 6.985599 2.505137 5.651429 5.986964 41 H 4.163899 4.335708 4.943139 10.708644 4.468037 42 H 7.129563 6.141991 8.281615 14.906493 7.096998 43 H 6.733262 6.106616 7.428081 14.660754 7.000816 44 H 3.250873 3.984151 4.059857 10.900769 4.122389 45 H 2.487687 4.185895 2.716016 9.138276 3.728546 46 H 5.559444 6.814986 2.986291 9.628118 6.538518 47 H 6.593659 7.846306 3.479849 10.549939 7.670631 48 H 6.047707 6.848034 4.177108 11.314889 6.911506 11 12 13 14 15 11 C 0.000000 12 C 2.523311 0.000000 13 C 3.324582 1.551620 0.000000 14 C 4.762081 2.547620 1.562540 0.000000 15 C 5.821629 3.911778 2.549791 1.531563 0.000000 16 C 5.411875 2.954043 2.511747 1.501188 2.480238 17 C 7.170811 4.752035 4.799964 3.910663 4.681159 18 C 6.593129 4.336765 4.250107 3.666133 4.352820 19 C 10.202645 8.888140 8.893349 8.907476 9.259012 20 C 7.271142 5.300820 5.255642 4.925317 5.481108 21 C 8.272275 6.345603 6.502035 6.139232 6.773111 22 C 9.127201 7.416902 7.563744 7.334319 7.885266 23 C 9.096247 7.600713 7.594308 7.530733 7.930776 24 C 8.191464 6.751467 6.558747 6.582095 6.864956 25 C 7.233778 5.558384 5.305874 5.221472 5.556801 26 C 3.230173 2.504390 1.521248 2.531957 2.999830 27 C 3.569479 3.558464 2.528508 3.625208 3.677383 28 C 4.230529 4.694225 3.802976 4.775357 4.685342 29 C 4.586094 5.051885 4.343665 5.125068 5.128849 30 C 4.320901 4.372076 3.842951 4.418965 4.665772 31 C 3.655413 3.097623 2.557460 3.116145 3.629569 32 H 3.125887 4.441735 5.175547 6.581394 7.545578 33 H 1.081488 2.862189 3.513106 4.834745 5.836080 34 H 4.224098 2.612125 1.920591 2.522103 3.114135 35 H 4.919303 2.756718 2.168334 1.093929 2.157330 36 H 8.097277 5.710915 5.859775 4.948252 5.682729 37 H 8.542825 6.506346 6.797251 6.307414 7.053590 38 H 9.975664 8.282388 8.528634 8.268734 8.867381 39 H 8.417140 7.205445 6.898248 7.057228 7.205269 40 H 6.666661 5.065403 4.581855 4.589916 4.777715 41 H 3.818585 3.793193 2.718184 3.868231 3.826023 42 H 5.414253 6.097444 5.427267 6.178311 6.099087 43 H 5.003132 5.053172 4.690696 5.090549 5.379936 44 H 2.758317 1.092003 2.186495 2.829876 4.238569 45 H 3.312791 1.091709 2.178404 2.733812 4.167872 46 H 5.954931 4.192898 2.758082 2.160483 1.092074 47 H 6.793763 4.714334 3.506098 2.173473 1.093151 48 H 5.798483 4.234300 2.812009 2.169745 1.092938 16 17 18 19 20 16 C 0.000000 17 C 2.431621 0.000000 18 C 2.227055 1.371074 0.000000 19 C 7.731702 6.613829 5.697854 0.000000 20 C 3.591278 2.536229 1.468003 4.229988 0.000000 21 C 4.719362 3.032341 2.501776 3.717438 1.401130 22 C 5.973025 4.409406 3.771998 2.451856 2.422369 23 C 6.318648 5.208970 4.268162 1.429713 2.800279 24 C 5.530938 4.941844 3.759077 2.453576 2.421991 25 C 4.147840 3.761071 2.481847 3.719795 1.400700 26 C 3.852805 6.226857 5.739542 10.265887 6.742912 27 C 4.873277 7.233850 6.554287 10.517490 7.367855 28 C 6.129278 8.526829 7.908886 11.857031 8.750578 29 C 6.570070 8.971557 8.541859 12.893631 9.534154 30 C 5.856097 8.186995 7.939904 12.698235 9.067041 31 C 4.508442 6.820067 6.580682 11.450631 7.731503 32 H 6.688267 7.829940 6.908084 8.609153 6.948984 33 H 5.700529 7.607513 7.159334 11.135308 7.986406 34 H 2.483564 4.219830 3.197818 7.076846 3.786462 35 H 2.118853 4.259082 4.327739 9.790480 5.694075 36 H 3.491306 1.080406 2.212002 6.608839 2.937746 37 H 4.827987 2.745069 2.728099 4.583865 2.160440 38 H 6.864542 5.076547 4.648548 2.669484 3.407052 39 H 6.172378 5.881494 4.629483 2.673094 3.406297 40 H 3.761162 4.026065 2.677770 4.596306 2.148631 41 H 4.897252 7.141805 6.286002 9.762394 6.913254 42 H 7.636869 10.040800 9.621039 13.913853 10.607304 43 H 6.495030 8.736927 8.632551 13.583272 9.834324 44 H 3.382157 5.117527 4.973165 9.809848 6.076297 45 H 2.537339 3.880141 3.477967 8.047451 4.407938 46 H 2.758982 4.802997 4.190932 8.565561 5.084109 47 H 2.698441 4.505438 4.412920 9.442025 5.596250 48 H 3.433137 5.713543 5.405723 10.231471 6.524684 21 22 23 24 25 21 C 0.000000 22 C 1.384467 0.000000 23 C 2.410868 1.401179 0.000000 24 C 2.785708 2.423095 1.400177 0.000000 25 C 2.412425 2.786962 2.411588 1.385468 0.000000 26 C 8.012666 9.050727 9.006033 7.897683 6.689796 27 C 8.695264 9.599984 9.356614 8.136407 7.054908 28 C 10.079078 10.984842 10.719880 9.480465 8.422876 29 C 10.824708 11.830457 11.693715 10.510544 9.371449 30 C 10.292338 11.397848 11.423679 10.334689 9.106883 31 C 8.933804 10.062894 10.147768 9.108535 7.848749 32 H 7.726294 8.140294 7.832266 7.055207 6.582080 33 H 9.019288 9.958243 9.980196 9.054183 8.016491 34 H 5.113345 5.994148 5.829343 4.705815 3.525397 35 H 6.797148 8.064217 8.390576 7.529051 6.155331 36 H 2.933198 4.254252 5.276100 5.284527 4.287152 37 H 1.085478 2.134127 3.389791 3.870889 3.400423 38 H 2.148718 1.084825 2.155046 3.404409 3.871735 39 H 3.870537 3.404778 2.154415 1.084849 2.148792 40 H 3.393081 3.871265 3.396394 2.145410 1.084336 41 H 8.258701 9.048351 8.672628 7.399939 6.420373 42 H 11.903713 12.898462 12.733830 11.531255 10.414107 43 H 11.011599 12.169571 12.280091 11.238553 9.978158 44 H 7.040340 8.189044 8.494827 7.714604 6.486108 45 H 5.352257 6.446549 6.739386 6.015177 4.828016 46 H 6.441239 7.424518 7.300406 6.139742 4.911893 47 H 6.797030 7.949483 8.099392 7.128279 5.818193 48 H 7.831920 8.930444 8.926149 7.808696 6.529227 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407480 1.386400 0.000000 29 C 2.822842 2.428169 1.386448 0.000000 30 C 2.442111 2.787230 2.384892 1.390766 0.000000 31 C 1.395182 2.381243 2.725465 2.394183 1.384447 32 H 5.611244 5.560294 6.390856 7.185785 7.225744 33 H 3.025367 3.438822 3.827214 3.878762 3.505648 34 H 3.193731 3.607733 4.993614 5.873782 5.631561 35 H 2.748997 4.031456 4.988190 5.038096 4.081708 36 H 7.280585 8.309305 9.596946 10.010448 9.180802 37 H 8.314995 9.137570 10.506099 11.136466 10.479880 38 H 10.029785 10.623372 12.009005 12.824396 12.346113 39 H 8.121610 8.175655 9.467855 10.592261 10.558270 40 H 5.868311 6.119033 7.467166 8.466118 8.292987 41 H 2.144729 1.082703 2.149704 3.405264 3.869830 42 H 3.906600 3.402542 2.144770 1.084045 2.166086 43 H 3.408510 3.871023 3.383749 2.166660 1.084409 44 H 2.715287 3.948720 4.877039 4.928495 4.004329 45 H 3.453028 4.474075 5.692967 6.109481 5.407876 46 H 3.322381 3.670221 4.771418 5.480446 5.254391 47 H 4.008778 4.737792 5.665818 5.992631 5.434484 48 H 2.662381 3.191982 3.949803 4.272575 3.887559 31 32 33 34 35 31 C 0.000000 32 H 6.490693 0.000000 33 H 3.052228 4.158298 0.000000 34 H 4.430688 4.822342 4.808041 0.000000 35 H 2.807529 7.106811 4.793459 3.518987 0.000000 36 H 7.816764 8.631486 8.543656 5.258285 5.204851 37 H 9.100269 8.215359 9.227804 5.649343 6.812270 38 H 10.996863 8.904194 10.812740 7.019833 8.936710 39 H 9.407809 7.080732 9.300818 4.984428 8.066288 40 H 7.091659 6.214746 7.405298 2.731083 5.606492 41 H 3.368337 5.173009 3.973094 3.164657 4.516582 42 H 3.389506 7.965473 4.643159 6.927140 6.047204 43 H 2.133477 8.032070 4.069421 6.551274 4.550225 44 H 2.775042 5.156256 2.734439 3.611959 2.594910 45 H 4.087880 4.572761 3.812787 2.518329 3.038818 46 H 4.259084 7.272998 6.122305 2.676334 3.059567 47 H 4.440135 8.507152 6.783122 3.933824 2.523553 48 H 3.087105 7.800588 5.644965 3.769743 2.476788 36 37 38 39 40 36 H 0.000000 37 H 2.313485 0.000000 38 H 4.718703 2.461833 0.000000 39 H 6.299378 4.955663 4.297977 0.000000 40 H 4.754645 4.294943 4.956052 2.478376 0.000000 41 H 8.218153 8.812607 10.093548 7.335874 5.439331 42 H 11.075724 12.220412 13.896907 11.572327 9.489648 43 H 9.680587 11.114356 13.085653 11.515775 9.207415 44 H 6.009737 7.058853 9.000094 8.225828 6.039244 45 H 4.786733 5.462865 7.270782 6.585565 4.511812 46 H 5.816186 6.879655 8.452446 6.364881 4.026526 47 H 5.399328 6.987095 8.883198 7.544068 5.152331 48 H 6.713430 8.115231 9.923383 8.071513 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953662 2.529272 0.000000 44 H 4.433285 5.925433 4.483768 0.000000 45 H 4.548377 7.165801 6.054744 1.776253 0.000000 46 H 3.505888 6.443345 6.090735 4.754980 4.373879 47 H 4.904057 6.914615 6.016918 4.936852 4.823144 48 H 3.546170 5.176412 4.590706 4.427821 4.729007 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773242 1.774419 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340572 0.0735368 0.0657716 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5161523321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4787369205 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000011 -0.000036 0.000063 Rot= 1.000000 0.000002 -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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001641 0.000001470 -0.000008734 2 9 0.000000529 0.000000775 -0.000003432 3 9 0.000006095 0.000000597 -0.000003178 4 8 0.000005782 0.000003186 -0.000006427 5 7 -0.000004652 0.000014057 -0.000018469 6 7 0.000003982 -0.000005097 0.000016378 7 7 -0.000002884 0.000011362 -0.000011712 8 7 -0.000008531 -0.000000842 0.000000339 9 7 -0.000000712 0.000000611 0.000000322 10 6 0.000000986 -0.000011599 0.000005492 11 6 -0.000005729 0.000000824 0.000002759 12 6 -0.000007879 -0.000008473 0.000002684 13 6 0.000004448 0.000009953 0.000006586 14 6 -0.000004965 0.000000123 -0.000004309 15 6 -0.000005476 0.000000549 0.000000663 16 6 0.000005391 0.000001255 -0.000001913 17 6 -0.000004972 -0.000002650 0.000000949 18 6 0.000008469 -0.000005432 0.000009699 19 6 -0.000001599 0.000001384 -0.000002020 20 6 0.000000027 0.000003719 -0.000005436 21 6 -0.000008136 0.000001091 -0.000001167 22 6 0.000004480 -0.000002369 0.000001469 23 6 0.000001706 -0.000001359 -0.000000774 24 6 0.000003164 -0.000001219 0.000003556 25 6 -0.000001378 -0.000001129 -0.000002778 26 6 -0.000001191 -0.000005767 -0.000004080 27 6 0.000000490 0.000001601 0.000003955 28 6 -0.000007162 0.000002139 0.000001819 29 6 0.000000948 0.000002275 -0.000000563 30 6 0.000000319 -0.000000237 0.000002744 31 6 -0.000003461 0.000001111 -0.000000305 32 1 0.000001913 0.000001180 0.000002925 33 1 0.000003047 -0.000001899 0.000003342 34 1 -0.000001651 -0.000000499 0.000004157 35 1 0.000003927 -0.000000635 0.000002556 36 1 0.000000869 -0.000001187 0.000001907 37 1 0.000000634 -0.000000240 -0.000000828 38 1 -0.000001011 0.000000003 0.000000737 39 1 -0.000000147 0.000000892 0.000000172 40 1 0.000000188 0.000000051 0.000001232 41 1 0.000001169 -0.000000218 0.000000952 42 1 -0.000000139 -0.000001267 0.000001682 43 1 0.000002573 -0.000002410 0.000000044 44 1 0.000005160 -0.000003643 0.000002376 45 1 0.000000953 0.000000301 -0.000002936 46 1 0.000003170 -0.000000092 0.000001404 47 1 0.000002048 -0.000001746 -0.000000976 48 1 0.000000850 -0.000000502 -0.000002862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018469 RMS 0.000004435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015153 RMS 0.000002585 Search for a local minimum. Step number 153 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 DE= 5.31D-10 DEPred=-4.24D-09 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.25D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00004 0.00066 0.00197 0.00245 0.00302 Eigenvalues --- 0.00579 0.00696 0.00953 0.01150 0.01320 Eigenvalues --- 0.01486 0.01641 0.01693 0.01800 0.01872 Eigenvalues --- 0.01992 0.02072 0.02086 0.02112 0.02143 Eigenvalues --- 0.02170 0.02182 0.02197 0.02223 0.02233 Eigenvalues --- 0.02254 0.02289 0.02325 0.02385 0.02442 Eigenvalues --- 0.02645 0.03012 0.03128 0.03817 0.04187 Eigenvalues --- 0.04519 0.04734 0.04912 0.05164 0.05356 Eigenvalues --- 0.05500 0.05568 0.05771 0.06344 0.06645 Eigenvalues --- 0.06939 0.07727 0.07985 0.09051 0.10841 Eigenvalues --- 0.11360 0.12398 0.12960 0.13506 0.14339 Eigenvalues --- 0.14735 0.14981 0.15266 0.15415 0.15581 Eigenvalues --- 0.15702 0.15766 0.15927 0.16389 0.16797 Eigenvalues --- 0.17628 0.18288 0.18888 0.19666 0.20208 Eigenvalues --- 0.20914 0.21465 0.21802 0.21980 0.22079 Eigenvalues --- 0.22399 0.22523 0.22951 0.23417 0.24060 Eigenvalues --- 0.24500 0.24899 0.25091 0.25497 0.25768 Eigenvalues --- 0.26919 0.27479 0.27920 0.29152 0.29992 Eigenvalues --- 0.30398 0.31218 0.32773 0.32955 0.33561 Eigenvalues --- 0.33882 0.34273 0.34434 0.34586 0.34901 Eigenvalues --- 0.35156 0.35336 0.35446 0.35533 0.35560 Eigenvalues --- 0.35764 0.35991 0.36191 0.36578 0.37609 Eigenvalues --- 0.37855 0.38584 0.38843 0.40436 0.40539 Eigenvalues --- 0.41495 0.42407 0.43771 0.44027 0.45248 Eigenvalues --- 0.45408 0.45590 0.46403 0.47204 0.47778 Eigenvalues --- 0.48328 0.48595 0.48921 0.50185 0.50768 Eigenvalues --- 0.51972 0.52555 0.53674 0.54624 0.56329 Eigenvalues --- 0.57646 0.63338 1.25089 Eigenvalue 1 is 3.98D-05 Eigenvector: D76 D75 D74 D73 D13 1 -0.41999 -0.38456 -0.33879 -0.30336 0.20519 D18 D66 D65 D64 D17 1 -0.15422 -0.15369 -0.14890 -0.14486 -0.14044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-5.86756820D-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=T Rises=F RFO-DIIS coefs: -0.03767 -0.06332 1.10099 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015829 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 3.28327 -0.00000 0.00001 0.00000 0.00001 3.28328 R2 3.24198 0.00001 0.00003 -0.00000 0.00003 3.24201 R3 2.56033 -0.00000 -0.00001 0.00000 -0.00001 2.56032 R4 2.52869 0.00001 0.00002 -0.00000 0.00002 2.52870 R5 2.64240 0.00000 0.00001 -0.00000 0.00000 2.64240 R6 1.83998 0.00000 0.00001 -0.00000 0.00001 1.83999 R7 2.54701 0.00001 0.00004 -0.00000 0.00004 2.54705 R8 2.54726 -0.00000 -0.00002 0.00000 -0.00001 2.54724 R9 2.71967 0.00000 0.00002 -0.00000 0.00001 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00001 2.49545 R11 2.56537 0.00002 0.00004 -0.00000 0.00004 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46130 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60127 0.00000 0.00001 -0.00000 0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04340 0.00000 0.00001 -0.00000 0.00001 2.04341 R17 2.04372 -0.00000 -0.00001 0.00000 -0.00001 2.04370 R18 2.93214 -0.00001 -0.00003 0.00000 -0.00003 2.93210 R19 2.06359 -0.00001 -0.00002 0.00000 -0.00002 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00001 2.06302 R21 2.95277 0.00001 0.00002 -0.00000 0.00002 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06723 -0.00000 -0.00001 -0.00000 -0.00001 2.06721 R26 2.06372 0.00000 0.00001 -0.00000 0.00001 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06535 0.00000 0.00001 -0.00000 0.00001 2.06536 R29 2.59095 0.00000 0.00001 0.00000 0.00001 2.59096 R30 2.04167 0.00000 0.00001 0.00000 0.00001 2.04168 R31 2.77412 -0.00000 -0.00002 -0.00000 -0.00002 2.77411 R32 2.70177 -0.00000 -0.00001 0.00000 -0.00001 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61626 0.00001 0.00001 -0.00000 0.00001 2.61628 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64784 0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00001 0.00000 -0.00000 2.64595 R40 2.61815 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63651 0.00000 0.00001 -0.00000 0.00001 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62001 -0.00000 -0.00001 0.00000 -0.00001 2.62000 R48 2.62817 -0.00000 -0.00001 0.00000 -0.00000 2.62816 R49 2.04855 -0.00000 -0.00001 0.00000 -0.00001 2.04854 R50 2.61622 -0.00000 -0.00001 0.00000 -0.00001 2.61622 R51 2.04924 -0.00000 -0.00001 0.00000 -0.00001 2.04923 A1 1.56256 0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 0.00000 -0.00001 1.86338 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10027 -0.00001 -0.00005 0.00001 -0.00004 2.10023 A5 2.26386 0.00001 0.00004 -0.00001 0.00003 2.26390 A6 1.78352 -0.00000 -0.00001 0.00000 -0.00001 1.78351 A7 1.78417 -0.00000 -0.00001 -0.00000 -0.00001 1.78416 A8 1.96238 0.00001 0.00002 -0.00000 0.00001 1.96240 A9 2.01404 0.00000 0.00000 0.00000 0.00001 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14883 0.00000 -0.00001 -0.00000 -0.00001 2.14882 A12 1.92744 0.00000 0.00001 -0.00000 0.00001 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21158 -0.00000 -0.00001 -0.00000 -0.00001 2.21157 A15 1.95210 -0.00000 -0.00001 0.00000 -0.00001 1.95209 A16 1.91236 -0.00000 -0.00000 -0.00000 -0.00001 1.91235 A17 1.85491 0.00000 -0.00001 0.00001 -0.00000 1.85491 A18 1.92670 0.00000 0.00001 -0.00000 0.00001 1.92671 A19 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89998 -0.00000 0.00001 -0.00000 0.00001 1.89999 A21 1.92010 -0.00000 -0.00000 0.00000 -0.00000 1.92009 A22 1.92679 0.00001 0.00002 0.00000 0.00002 1.92681 A23 1.86848 -0.00000 -0.00001 -0.00000 -0.00001 1.86848 A24 1.91611 0.00000 -0.00001 -0.00000 -0.00001 1.91610 A25 1.90539 0.00001 0.00004 -0.00000 0.00004 1.90543 A26 1.92639 -0.00001 -0.00004 -0.00000 -0.00004 1.92634 A27 1.93709 -0.00000 0.00001 -0.00000 0.00001 1.93709 A28 1.92196 0.00001 0.00002 -0.00000 0.00001 1.92198 A29 1.88712 -0.00000 -0.00002 -0.00000 -0.00002 1.88710 A30 1.91515 -0.00000 -0.00002 0.00000 -0.00002 1.91513 A31 1.90897 0.00000 0.00003 -0.00000 0.00003 1.90901 A32 1.89276 -0.00000 -0.00002 0.00001 -0.00002 1.89275 A33 1.91518 -0.00000 -0.00004 0.00000 -0.00004 1.91514 A34 1.93199 0.00000 0.00002 -0.00000 0.00002 1.93201 A35 1.92705 0.00000 0.00002 0.00000 0.00002 1.92707 A36 1.90127 -0.00000 -0.00001 -0.00000 -0.00001 1.90126 A37 1.89359 0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 0.00000 -0.00000 1.98236 A40 2.14005 -0.00000 -0.00002 -0.00000 -0.00002 2.14003 A41 2.16071 0.00001 0.00003 -0.00000 0.00003 2.16074 A42 1.92787 -0.00000 -0.00000 0.00000 -0.00000 1.92787 A43 2.11157 0.00000 0.00003 -0.00000 0.00003 2.11159 A44 2.24342 -0.00000 -0.00003 0.00000 -0.00002 2.24340 A45 1.98951 -0.00000 -0.00001 0.00000 -0.00001 1.98950 A46 2.08479 -0.00000 -0.00002 0.00000 -0.00002 2.08477 A47 2.20881 0.00001 0.00002 -0.00000 0.00002 2.20883 A48 2.11809 -0.00000 -0.00001 0.00000 -0.00001 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07453 0.00000 0.00001 -0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00001 0.00000 -0.00001 2.10877 A52 2.09636 0.00000 -0.00000 0.00000 -0.00000 2.09636 A53 2.07783 0.00000 0.00002 -0.00000 0.00001 2.07784 A54 2.09212 0.00000 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Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000772 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-4.686269D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932685 6.655202 2 9 0 -2.048453 10.786311 2.831777 3 9 0 2.369609 9.510064 -0.033285 4 8 0 1.063264 8.401861 4.432476 5 7 0 1.116150 11.122842 5.115042 6 7 0 2.082084 10.826789 6.007233 7 7 0 2.796552 12.409310 4.554779 8 7 0 -0.504009 7.371624 6.474176 9 7 0 3.790323 4.335359 11.992550 10 6 0 3.063910 11.625440 5.630430 11 6 0 1.562549 12.059184 4.254261 12 6 0 -0.124545 10.393502 5.118209 13 6 0 -0.076250 9.167874 4.167958 14 6 0 -1.366541 8.305735 4.350770 15 6 0 -1.345540 7.084250 3.427072 16 6 0 -1.491303 7.859261 5.778585 17 6 0 -2.204448 7.262053 8.025271 18 6 0 -0.879868 7.033838 7.754598 19 6 0 3.001844 4.797965 11.275752 20 6 0 0.115775 6.469315 8.673844 21 6 0 -0.119567 6.404956 10.053569 22 6 0 0.820875 5.856403 10.908802 23 6 0 2.028322 5.364727 10.395353 24 6 0 2.278099 5.434425 9.019402 25 6 0 1.328989 5.981826 8.171422 26 6 0 0.036612 9.654003 2.730899 27 6 0 1.163774 9.344266 1.971481 28 6 0 1.277974 9.821953 0.674992 29 6 0 0.301328 10.612537 0.089014 30 6 0 -0.827796 10.929810 0.836437 31 6 0 -0.939397 10.449635 2.130137 32 1 0 4.007959 11.647192 6.157276 33 1 0 0.960152 12.445535 3.443426 34 1 0 0.944315 8.018625 5.319627 35 1 0 -2.230672 8.930539 4.106712 36 1 0 -2.751809 7.052602 8.932911 37 1 0 -1.038883 6.806134 10.468505 38 1 0 0.634306 5.812723 11.976572 39 1 0 3.215021 5.056858 8.623780 40 1 0 1.516968 6.032235 7.104695 41 1 0 1.949485 8.739802 2.406830 42 1 0 0.429816 10.968722 -0.926747 43 1 0 -1.624421 11.544357 0.431894 44 1 0 -0.941878 11.060904 4.837152 45 1 0 -0.279907 10.058415 6.145535 46 1 0 -0.449785 6.490511 3.621316 47 1 0 -2.227580 6.459935 3.592036 48 1 0 -1.333183 7.398116 2.380240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862867 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646094 4.234456 4.783061 0.000000 5 N 5.422751 3.916793 5.538726 2.805785 0.000000 6 N 5.875158 5.210230 6.189046 3.065637 1.347843 7 N 7.611260 5.392304 5.444101 4.367939 2.189211 8 N 2.554531 5.226133 7.428167 2.772413 4.306252 9 N 9.348537 12.634312 13.168778 9.007109 10.026029 10 C 7.164590 5.888366 6.085601 3.978585 2.076535 11 C 6.596544 4.084483 5.052961 3.695546 1.347943 12 C 4.077547 3.013883 5.791301 2.418213 1.439192 13 C 4.024869 2.879983 4.873373 1.398298 2.478041 14 C 2.843207 2.987575 5.884655 2.433078 3.831966 15 C 3.720690 3.814933 5.626808 2.923914 5.021891 16 C 1.737436 4.190670 7.170051 2.938067 4.229665 17 C 1.715597 6.278305 9.534982 4.988515 5.865279 18 C 2.543126 6.299271 8.794425 4.084574 5.260352 19 C 8.189819 11.518095 12.267760 7.973493 9.028526 20 C 3.982412 7.579584 9.494210 4.756225 5.943160 21 C 4.703173 8.664361 10.843538 6.081398 6.940785 22 C 6.076483 9.888143 11.639463 6.962824 7.835192 23 C 6.764798 10.159791 11.227501 6.761022 7.865725 24 C 6.291200 9.254644 9.928260 5.596552 6.996588 25 C 4.975422 7.937380 8.991583 4.461714 5.984714 26 C 5.246039 2.374825 3.619987 2.348880 3.001170 27 C 6.417177 3.624639 2.345338 2.637182 3.612143 28 C 7.585794 4.080052 1.338132 4.022617 4.629529 29 C 7.818345 3.615856 2.346954 4.932879 5.117158 30 C 6.893047 2.343497 3.604926 4.785199 4.703471 31 C 5.569066 1.354863 4.063584 3.674887 3.686209 32 H 7.937950 6.962772 6.750893 4.709388 3.118293 33 H 6.803066 3.489820 4.763515 4.164150 2.137323 34 H 4.155320 4.775577 5.736682 0.973681 3.115694 35 H 2.840151 2.258883 6.215948 3.351960 4.126032 36 H 2.453373 7.187428 10.614175 6.052206 6.789999 37 H 4.428953 8.670678 11.367351 6.587793 7.206782 38 H 6.778183 10.749932 12.685357 7.987554 8.689657 39 H 7.116373 9.699386 9.771926 5.778074 7.315236 40 H 4.911491 7.319242 7.985803 3.600241 5.480298 41 H 6.564638 4.511351 2.593062 2.236701 3.702397 42 H 8.854137 4.505729 2.586263 5.975894 6.082600 43 H 7.323755 2.552229 4.506330 5.753571 5.442451 44 H 4.157421 2.306824 6.090337 3.354827 2.077628 45 H 3.481497 3.826040 6.745253 2.735479 2.035656 46 H 4.211282 4.651130 5.515686 2.569155 5.112912 47 H 3.483191 4.396318 6.601544 3.912425 5.936563 48 H 4.615703 3.492186 4.898581 3.310911 5.229910 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340977 6.321082 0.000000 9 N 8.993373 11.022554 7.623164 0.000000 10 C 1.320533 1.357556 5.615773 9.703068 0.000000 11 C 2.204909 1.317446 5.583181 11.158027 2.082321 12 C 2.418122 3.593571 3.333824 9.964128 3.456341 13 C 3.285321 4.348509 2.954342 9.976363 4.247241 14 C 4.581768 5.849128 2.474950 10.037625 5.682154 15 C 5.693192 6.839950 3.174209 10.358615 6.702271 16 C 4.650548 6.370742 1.302455 8.884077 5.912362 17 C 5.929096 7.971736 2.304212 7.761579 7.247759 18 C 5.119856 7.256074 1.376535 6.859498 6.414693 19 C 8.059155 10.156092 6.478414 1.161681 8.859342 20 C 5.474009 7.709527 2.456996 5.391649 6.673792 21 C 6.385351 8.648278 3.727505 4.830126 7.546664 22 C 7.093713 9.339031 4.870022 3.507949 8.134753 23 C 7.006612 9.183062 5.080940 2.591387 7.935582 24 C 6.179739 8.297630 4.239226 3.512033 7.101500 25 C 5.359527 7.519734 2.858682 4.834257 6.427828 26 C 4.036551 4.305290 4.417426 11.320622 4.632318 27 C 4.396415 4.328266 5.191058 11.506943 4.711919 28 C 5.485352 4.904410 6.542944 12.825823 5.567630 29 C 6.184037 5.421955 7.205719 13.902166 6.274163 30 C 5.934235 5.399156 6.674551 13.757640 6.213827 31 C 4.929855 4.865854 5.341759 12.530834 5.446195 32 H 2.098706 2.148564 6.224047 9.357386 1.081327 33 H 3.232983 2.146808 6.088825 12.119090 3.143460 34 H 3.106945 4.826374 1.961947 8.135977 4.195044 35 H 5.080119 6.129894 3.319107 10.934098 6.133254 36 H 6.794895 8.868296 3.346603 7.716494 8.101840 37 H 6.768239 9.004349 4.069463 5.634596 7.966530 38 H 7.929056 10.162347 5.831148 3.484725 8.942269 39 H 6.435990 8.413706 4.879561 3.492870 7.220059 40 H 4.950912 6.986165 2.505168 5.651429 5.987524 41 H 4.163652 4.335493 4.943162 10.708586 4.467712 42 H 7.129531 6.141975 8.281595 14.906467 7.096922 43 H 6.733311 6.106662 7.428068 14.660759 7.000842 44 H 3.250884 3.984193 4.059848 10.900753 4.122418 45 H 2.487675 4.185907 2.716077 9.138256 3.728540 46 H 5.559341 6.814854 2.986321 9.628123 6.538355 47 H 6.593618 7.846263 3.479742 10.549768 7.670552 48 H 6.047721 6.848021 4.177146 11.314914 6.911471 11 12 13 14 15 11 C 0.000000 12 C 2.523329 0.000000 13 C 3.324573 1.551603 0.000000 14 C 4.762065 2.547604 1.562548 0.000000 15 C 5.821614 3.911767 2.549804 1.531562 0.000000 16 C 5.411925 2.954065 2.511765 1.501186 2.480223 17 C 7.171001 4.752155 4.800025 3.910667 4.681108 18 C 6.593320 4.336865 4.250164 3.666144 4.352800 19 C 10.202853 8.888177 8.893341 8.907447 9.258976 20 C 7.271349 5.300900 5.255674 4.925309 5.481077 21 C 8.272350 6.345573 6.502000 6.139203 6.773102 22 C 9.127294 7.416876 7.563706 7.334289 7.885255 23 C 9.096467 7.600767 7.594313 7.530710 7.930741 24 C 8.191826 6.751625 6.558819 6.582092 6.864899 25 C 7.234153 5.558575 5.305970 5.221476 5.556735 26 C 3.230172 2.504412 1.521248 2.531926 2.999772 27 C 3.569438 3.558449 2.528495 3.625199 3.677374 28 C 4.230527 4.694242 3.802967 4.775325 4.685274 29 C 4.586148 5.051945 4.343663 5.125007 5.128705 30 C 4.320967 4.372157 3.842951 4.418887 4.665595 31 C 3.655446 3.097694 2.557469 3.116083 3.629436 32 H 3.125897 4.441733 5.175438 6.581341 7.545489 33 H 1.081482 2.862221 3.513137 4.834741 5.836082 34 H 4.224137 2.612101 1.920590 2.522136 3.114202 35 H 4.919219 2.756657 2.168320 1.093923 2.157348 36 H 8.097488 5.711048 5.859843 4.948264 5.682680 37 H 8.542764 6.506219 6.797159 6.307364 7.053593 38 H 9.975670 8.282302 8.528562 8.268696 8.867385 39 H 8.417597 7.205657 6.898353 7.057232 7.205194 40 H 6.667171 5.065703 4.582031 4.589938 4.777615 41 H 3.818510 3.793139 2.718165 3.868248 3.826086 42 H 5.414337 6.097515 5.427263 6.178236 6.098914 43 H 5.003230 5.053280 4.690701 5.090458 5.379723 44 H 2.758347 1.091995 2.186480 2.829817 4.238519 45 H 3.312799 1.091704 2.178382 2.733833 4.167885 46 H 5.954849 4.192828 2.758010 2.160459 1.092078 47 H 6.793763 4.714330 3.506115 2.173486 1.093150 48 H 5.798515 4.234338 2.812092 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227061 1.371079 0.000000 19 C 7.731672 6.613836 5.697837 0.000000 20 C 3.591264 2.536240 1.467993 4.229980 0.000000 21 C 4.719338 3.032381 2.501763 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318624 5.208980 4.268148 1.429709 2.800275 24 C 5.530924 4.941837 3.759070 2.453570 2.421994 25 C 4.147828 3.761053 2.481838 3.719790 1.400701 26 C 3.852793 6.226889 5.739577 10.265876 6.742930 27 C 4.873266 7.233873 6.554311 10.517454 7.367858 28 C 6.129251 8.526838 7.908899 11.856994 8.750573 29 C 6.570029 8.971557 8.541867 12.893610 9.534151 30 C 5.856052 8.186999 7.939916 12.698227 9.067044 31 C 4.508415 6.820091 6.580712 11.450635 7.731522 32 H 6.688326 7.830252 6.908352 8.609470 6.949289 33 H 5.700571 7.607660 7.159493 11.135492 7.986580 34 H 2.483601 4.219908 3.197895 7.076829 3.786505 35 H 2.118835 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080409 2.211998 6.608843 2.937750 37 H 4.827951 2.745140 2.728082 4.583870 2.160438 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172365 5.881474 4.629475 2.673093 3.406298 40 H 3.761156 4.026022 2.677761 4.596302 2.148630 41 H 4.897255 7.141833 6.286029 9.762342 6.913253 42 H 7.636814 10.040786 9.621036 13.913827 10.607292 43 H 6.494979 8.736929 8.632562 13.583276 9.834331 44 H 3.382112 5.117564 4.973188 9.809839 6.076309 45 H 2.537402 3.880323 3.478089 8.047444 4.408010 46 H 2.758994 4.803014 4.190966 8.565562 5.084127 47 H 2.698373 4.505275 4.412778 9.441849 5.596085 48 H 3.433133 5.713492 5.405729 10.231489 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423097 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050687 9.006034 7.897744 6.689873 27 C 8.695209 9.599921 9.356591 8.136447 7.054968 28 C 10.079023 10.984781 10.719856 9.480497 8.422923 29 C 10.824660 11.830409 11.693701 10.510580 9.371494 30 C 10.292299 11.397812 11.423678 10.334735 9.106935 31 C 8.933774 10.062867 10.147780 9.108599 7.848822 32 H 7.726487 8.140500 7.832600 7.055682 6.582554 33 H 9.019334 9.958308 9.980387 9.054510 8.016827 34 H 5.113314 5.994108 5.829343 4.705891 3.525516 35 H 6.797091 8.064160 8.390533 7.529034 6.155320 36 H 2.933260 4.254305 5.276107 5.284501 4.287113 37 H 1.085477 2.134140 3.389801 3.870899 3.400426 38 H 2.148721 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258637 9.048275 8.672591 7.399973 6.420433 42 H 11.903660 12.898410 12.733811 11.531283 10.414141 43 H 11.011569 12.169548 12.280100 11.238604 9.978209 44 H 7.040246 8.188960 8.494829 7.714709 6.486234 45 H 5.352215 6.446498 6.739405 6.015296 4.828181 46 H 6.441292 7.424562 7.300410 6.139707 4.911849 47 H 6.796922 7.949364 8.099216 7.128051 5.817950 48 H 7.831935 8.930465 8.926165 7.808707 6.529228 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822840 2.428170 1.386446 0.000000 30 C 2.442104 2.787225 2.384886 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611101 5.560012 6.390599 7.185641 7.225682 33 H 3.025437 3.438888 3.827325 3.878918 3.505791 34 H 3.193727 3.607710 4.993591 5.873766 5.631551 35 H 2.748971 4.031458 4.988178 5.038059 4.081647 36 H 7.280627 8.309334 9.596962 10.010459 9.180820 37 H 8.314902 9.137464 10.505994 11.136369 10.479790 38 H 10.029712 10.623276 12.008911 12.824318 12.346049 39 H 8.121703 8.175731 9.467921 10.592328 10.558345 40 H 5.868454 6.119166 7.467274 8.466212 8.293083 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402540 2.144766 1.084042 2.166084 43 H 3.408503 3.871015 3.383736 2.166648 1.084405 44 H 2.715348 3.948758 4.877122 4.928632 4.004487 45 H 3.453037 4.474031 5.692956 6.109528 5.407960 46 H 3.322214 3.670075 4.771214 5.480185 5.254124 47 H 4.008765 4.737811 5.665794 5.992550 5.434382 48 H 2.662392 3.192081 3.949810 4.272453 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490633 0.000000 33 H 3.052315 4.158301 0.000000 34 H 4.430691 4.822247 4.808109 0.000000 35 H 2.807471 7.106724 4.793381 3.518990 0.000000 36 H 7.816802 8.631852 8.543818 5.258360 5.204846 37 H 9.100186 8.215422 9.227715 5.649262 6.812185 38 H 10.996807 8.904312 10.812722 7.019760 8.936642 39 H 9.407903 7.081306 9.301239 4.984536 8.066281 40 H 7.091783 6.215334 7.405765 2.731328 5.606503 41 H 3.368342 5.172628 3.973131 3.164624 4.516602 42 H 3.389504 7.965351 4.643344 6.927118 6.047156 43 H 2.133472 8.032078 4.069577 6.551268 4.550151 44 H 2.775173 5.156292 2.734482 3.611920 2.594800 45 H 4.087958 4.572761 3.812805 2.518250 3.038814 46 H 4.258873 7.272821 6.122244 2.676361 3.059560 47 H 4.440076 8.507058 6.783150 3.933828 2.523645 48 H 3.086971 7.800541 5.645014 3.769883 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718786 2.461847 0.000000 39 H 6.299334 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218183 8.812492 10.093436 7.335947 5.439479 42 H 11.075721 12.220311 13.896827 11.572384 9.489725 43 H 9.680607 11.114278 13.085605 11.515851 9.207502 44 H 6.009790 7.058656 8.999949 8.225992 6.039470 45 H 4.786927 5.462733 7.270672 6.585726 4.512081 46 H 5.816210 6.879728 8.452511 6.364811 4.026421 47 H 5.399168 6.987037 8.883113 7.543804 5.152023 48 H 6.713372 8.115238 9.923410 8.071520 5.684142 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953656 2.529259 0.000000 44 H 4.433279 5.925587 4.483958 0.000000 45 H 4.548279 7.165860 6.054868 1.776248 0.000000 46 H 3.505821 6.443055 6.090447 4.754882 4.373840 47 H 4.904118 6.914501 6.016781 4.936827 4.823157 48 H 3.546369 5.176250 4.590445 4.427816 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340544 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5093259340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4719105187 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000185 0.000035 -0.000073 Rot= 1.000000 -0.000002 0.000003 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000000812 -0.000000861 2 9 -0.000000100 -0.000000363 -0.000000064 3 9 0.000000496 0.000000970 0.000000588 4 8 0.000000565 0.000000181 0.000000405 5 7 -0.000000269 0.000000292 -0.000000692 6 7 -0.000000745 -0.000000008 0.000001709 7 7 -0.000001088 -0.000000597 0.000000093 8 7 0.000000806 0.000000124 0.000000131 9 7 0.000000346 -0.000000140 0.000000933 10 6 -0.000000683 0.000001768 0.000000235 11 6 0.000000078 0.000001782 0.000001172 12 6 -0.000000578 -0.000000727 -0.000000423 13 6 -0.000000504 0.000000767 0.000000119 14 6 0.000000529 -0.000000525 -0.000000243 15 6 0.000000355 -0.000000583 -0.000000268 16 6 -0.000001849 -0.000000207 -0.000001525 17 6 -0.000000112 -0.000000825 -0.000000362 18 6 -0.000000799 -0.000001123 0.000000424 19 6 -0.000000649 0.000000715 -0.000000445 20 6 0.000000070 -0.000000301 -0.000000099 21 6 -0.000000332 -0.000000204 -0.000000444 22 6 -0.000000557 -0.000000384 0.000000084 23 6 -0.000000060 -0.000000079 0.000000027 24 6 0.000000080 0.000000205 -0.000000205 25 6 0.000000099 -0.000000374 0.000000559 26 6 0.000000135 0.000000268 -0.000000239 27 6 0.000000593 0.000000576 -0.000000260 28 6 0.000000233 0.000000820 -0.000000135 29 6 0.000000547 0.000000227 0.000000391 30 6 0.000000806 -0.000000114 -0.000000310 31 6 0.000000308 0.000000108 -0.000000191 32 1 -0.000000764 0.000000603 0.000000999 33 1 -0.000000392 0.000000124 0.000000645 34 1 0.000000018 0.000000089 0.000000271 35 1 0.000000105 -0.000000590 -0.000000263 36 1 0.000000016 -0.000000876 -0.000000807 37 1 -0.000000567 -0.000000587 -0.000000398 38 1 -0.000000506 -0.000000459 -0.000000060 39 1 0.000000228 0.000000490 0.000000359 40 1 0.000000388 0.000000232 -0.000000169 41 1 0.000000474 0.000000556 0.000000335 42 1 0.000000528 0.000000408 0.000000434 43 1 0.000000266 -0.000000109 -0.000000122 44 1 -0.000000434 -0.000000313 -0.000000090 45 1 -0.000000230 -0.000000293 0.000000091 46 1 0.000000862 -0.000000132 -0.000000326 47 1 0.000000804 -0.000000486 -0.000000637 48 1 0.000000796 -0.000000096 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001199 RMS 0.000000253 Search for a local minimum. Step number 154 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 DE= -4.66D-09 DEPred=-4.69D-09 R= 9.94D-01 Trust test= 9.94D-01 RLast= 7.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00019 0.00220 0.00288 0.00339 0.00418 Eigenvalues --- 0.00684 0.00840 0.00995 0.01138 0.01442 Eigenvalues --- 0.01684 0.01726 0.01776 0.01851 0.01883 Eigenvalues --- 0.02014 0.02083 0.02099 0.02135 0.02149 Eigenvalues --- 0.02180 0.02196 0.02209 0.02230 0.02251 Eigenvalues --- 0.02283 0.02319 0.02327 0.02394 0.02497 Eigenvalues --- 0.02611 0.02860 0.03490 0.04225 0.04606 Eigenvalues --- 0.04732 0.04803 0.05088 0.05314 0.05527 Eigenvalues --- 0.05549 0.05767 0.05789 0.06397 0.06868 Eigenvalues --- 0.07155 0.07805 0.08150 0.09213 0.10012 Eigenvalues --- 0.11700 0.11765 0.12712 0.13380 0.14281 Eigenvalues --- 0.14901 0.15101 0.15344 0.15399 0.15615 Eigenvalues --- 0.15768 0.15809 0.15923 0.16329 0.17021 Eigenvalues --- 0.17545 0.18050 0.19128 0.19596 0.20159 Eigenvalues --- 0.20947 0.21441 0.21845 0.22069 0.22191 Eigenvalues --- 0.22544 0.22713 0.23164 0.23634 0.23947 Eigenvalues --- 0.24603 0.24950 0.25372 0.26002 0.26404 Eigenvalues --- 0.27790 0.28123 0.29048 0.30164 0.30676 Eigenvalues --- 0.30960 0.31681 0.32894 0.33700 0.33952 Eigenvalues --- 0.34135 0.34341 0.34612 0.34821 0.34933 Eigenvalues --- 0.35214 0.35377 0.35440 0.35587 0.35761 Eigenvalues --- 0.35906 0.36297 0.36339 0.36688 0.37036 Eigenvalues --- 0.38175 0.38581 0.39503 0.40031 0.40819 Eigenvalues --- 0.42012 0.43127 0.43625 0.44223 0.44945 Eigenvalues --- 0.45516 0.45904 0.46450 0.46972 0.47817 Eigenvalues --- 0.48169 0.48715 0.48967 0.50058 0.50901 Eigenvalues --- 0.52453 0.52716 0.53419 0.55442 0.56607 Eigenvalues --- 0.58415 0.63501 1.24456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.91620358D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87770 0.08260 0.03971 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00002 -0.00002 3.28326 R2 3.24201 0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00001 0.00001 2.64241 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 -0.00000 0.00001 0.00001 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00001 0.00001 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00001 -0.00001 2.48961 R13 2.46128 0.00000 0.00000 0.00002 0.00002 2.46130 R14 2.60127 0.00000 -0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 0.00000 0.00000 0.00001 0.00001 2.19526 R16 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 0.00000 2.04371 R18 2.93210 -0.00000 0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00001 0.00001 2.06303 R21 2.95279 0.00000 -0.00000 0.00001 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00001 0.00001 2.87475 R23 2.89423 0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 0.00000 0.00000 -0.00000 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-0.00106 D116 3.13833 -0.00000 -0.00000 0.00002 0.00001 3.13834 D117 -0.00046 -0.00000 0.00000 -0.00001 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00001 0.00001 3.14121 D119 -3.13982 0.00000 0.00000 -0.00001 -0.00001 -3.13983 D120 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00002 0.00002 3.13382 D122 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 -0.00000 0.00001 0.00001 0.00001 -0.00785 D124 -3.14062 -0.00000 0.00000 -0.00002 -0.00002 -3.14064 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.794887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989578 7.932704 6.655197 2 9 0 -2.048453 10.786318 2.831784 3 9 0 2.369583 9.510037 -0.033307 4 8 0 1.063264 8.401840 4.432484 5 7 0 1.116190 11.122838 5.115029 6 7 0 2.082162 10.826754 6.007174 7 7 0 2.796552 12.409373 4.554789 8 7 0 -0.504014 7.371602 6.474167 9 7 0 3.790326 4.335390 11.992558 10 6 0 3.063960 11.625450 5.630387 11 6 0 1.562543 12.059251 4.254301 12 6 0 -0.124499 10.393480 5.118237 13 6 0 -0.076239 9.167876 4.167966 14 6 0 -1.366538 8.305741 4.350762 15 6 0 -1.345540 7.084254 3.427070 16 6 0 -1.491316 7.859256 5.778577 17 6 0 -2.204453 7.262058 8.025262 18 6 0 -0.879878 7.033827 7.754585 19 6 0 3.001835 4.797999 11.275771 20 6 0 0.115758 6.469303 8.673837 21 6 0 -0.119611 6.404903 10.053552 22 6 0 0.820827 5.856358 10.908796 23 6 0 2.028305 5.364736 10.395362 24 6 0 2.278112 5.434477 9.019413 25 6 0 1.328998 5.981865 8.171430 26 6 0 0.036621 9.654018 2.730907 27 6 0 1.163774 9.344275 1.971479 28 6 0 1.277958 9.821941 0.674981 29 6 0 0.301303 10.612512 0.089001 30 6 0 -0.827808 10.929799 0.836437 31 6 0 -0.939391 10.449647 2.130148 32 1 0 4.008023 11.647184 6.157206 33 1 0 0.960114 12.445637 3.443506 34 1 0 0.944296 8.018568 5.319618 35 1 0 -2.230675 8.930537 4.106704 36 1 0 -2.751813 7.052625 8.932900 37 1 0 -1.038946 6.806042 10.468483 38 1 0 0.634239 5.812643 11.976561 39 1 0 3.215060 5.056959 8.623808 40 1 0 1.517002 6.032314 7.104710 41 1 0 1.949482 8.739805 2.406828 42 1 0 0.429765 10.968674 -0.926771 43 1 0 -1.624442 11.544332 0.431890 44 1 0 -0.941851 11.060880 4.837231 45 1 0 -0.279806 10.058367 6.145567 46 1 0 -0.449799 6.490496 3.621320 47 1 0 -2.227592 6.459954 3.592033 48 1 0 -1.333173 7.398111 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862850 0.000000 3 F 8.714623 5.418181 0.000000 4 O 4.646081 4.234473 4.783080 0.000000 5 N 5.422767 3.916812 5.538725 2.805797 0.000000 6 N 5.875202 5.210251 6.189003 3.065617 1.347847 7 N 7.611279 5.392321 5.444177 4.368016 2.189213 8 N 2.554533 5.226139 7.428168 2.772404 4.306285 9 N 9.348539 12.634302 13.168785 9.007086 10.026009 10 C 7.164630 5.888386 6.085603 3.978620 2.076541 11 C 6.596551 4.084508 5.053057 3.695630 1.347943 12 C 4.077541 3.013932 5.791314 2.418196 1.439195 13 C 4.024861 2.879994 4.873377 1.398302 2.478042 14 C 2.843208 2.987568 5.884640 2.433075 3.831981 15 C 3.720690 3.814935 5.626791 2.923907 5.021901 16 C 1.737425 4.190666 7.170049 2.938068 4.229699 17 C 1.715595 6.278293 9.534975 4.988501 5.865301 18 C 2.543121 6.299263 8.794423 4.084558 5.260376 19 C 8.189817 11.518085 12.267775 7.973475 9.028510 20 C 3.982406 7.579578 9.494216 4.756211 5.943178 21 C 4.703159 8.664361 10.843554 6.081395 6.940831 22 C 6.076471 9.888144 11.639486 6.962821 7.835227 23 C 6.764795 10.159784 11.227517 6.761007 7.865724 24 C 6.291201 9.254627 9.928258 5.596519 6.996552 25 C 4.975423 7.937365 8.991581 4.461683 5.984688 26 C 5.246032 2.374829 3.619989 2.348896 3.001156 27 C 6.417170 3.624640 2.345339 2.637201 3.612127 28 C 7.585780 4.080054 1.338133 4.022637 4.629528 29 C 7.818324 3.615857 2.346954 4.932900 5.117170 30 C 6.893024 2.343495 3.604926 4.785215 4.703482 31 C 5.569051 1.354865 4.063584 3.674901 3.686206 32 H 7.937996 6.962789 6.750877 4.709409 3.118296 33 H 6.803057 3.489845 4.763672 4.164254 2.137322 34 H 4.155298 4.775595 5.736700 0.973683 3.115750 35 H 2.840145 2.258881 6.215937 3.351968 4.126064 36 H 2.453366 7.187405 10.614162 6.052185 6.790009 37 H 4.428937 8.670690 11.367376 6.587802 7.206859 38 H 6.778173 10.749940 12.685388 7.987559 8.689711 39 H 7.116381 9.699364 9.771918 5.778032 7.315168 40 H 4.911497 7.319216 7.985784 3.600184 5.480229 41 H 6.564629 4.511351 2.593068 2.236713 3.702374 42 H 8.854109 4.505724 2.586270 5.975916 6.082622 43 H 7.323728 2.552227 4.506329 5.753588 5.442473 44 H 4.157363 2.306896 6.090390 3.354818 2.077629 45 H 3.481526 3.826118 6.745251 2.735429 2.035661 46 H 4.211277 4.651145 5.515690 2.569160 5.112932 47 H 3.483186 4.396305 6.601524 3.912418 5.936571 48 H 4.615706 3.492201 4.898554 3.310906 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.341021 6.321146 0.000000 9 N 8.993356 11.022577 7.623160 0.000000 10 C 1.320535 1.357554 5.615837 9.703082 0.000000 11 C 2.204907 1.317443 5.583235 11.158031 2.082318 12 C 2.418117 3.593582 3.333816 9.964066 3.456345 13 C 3.285310 4.348547 2.954346 9.976346 4.247258 14 C 4.581783 5.849165 2.474957 10.037628 5.682185 15 C 5.693188 6.839998 3.174199 10.358618 6.702296 16 C 4.650596 6.370795 1.302466 8.884083 5.912421 17 C 5.929149 7.971768 2.304212 7.761585 7.247813 18 C 5.119904 7.256123 1.376530 6.859503 6.414755 19 C 8.059144 10.156119 6.478411 1.161684 8.859363 20 C 5.474049 7.709580 2.456991 5.391655 6.673854 21 C 6.385432 8.648356 3.727502 4.830139 7.546763 22 C 7.093779 9.339105 4.870020 3.507964 8.134843 23 C 7.006621 9.183104 5.080937 2.591391 7.935623 24 C 6.179695 8.297640 4.239216 3.512032 7.101493 25 C 5.359498 7.519752 2.858672 4.834256 6.427834 26 C 4.036517 4.305315 4.417432 11.320613 4.632312 27 C 4.396364 4.328312 5.191065 11.506943 4.711909 28 C 5.485315 4.904472 6.542946 12.825825 5.567630 29 C 6.184022 5.422014 7.205719 13.902166 6.274176 30 C 5.934228 5.399191 6.674549 13.757632 6.213836 31 C 4.929841 4.865869 5.341762 12.530822 5.446193 32 H 2.098704 2.148566 6.224110 9.357406 1.081326 33 H 3.232982 2.146804 6.088876 12.119097 3.143458 34 H 3.106989 4.826488 1.961925 8.135958 4.195135 35 H 5.080156 6.129933 3.319115 10.934099 6.133296 36 H 6.794942 8.868312 3.346598 7.716505 8.101885 37 H 6.768361 9.004451 4.069468 5.634607 7.966662 38 H 7.929147 10.162437 5.831150 3.484741 8.942382 39 H 6.435897 8.413683 4.879553 3.492859 7.220005 40 H 4.950822 6.986145 2.505151 5.651425 5.987476 41 H 4.163586 4.335549 4.943164 10.708585 4.467700 42 H 7.129526 6.142051 8.281591 14.906471 7.096947 43 H 6.733322 6.106699 7.428065 14.660750 7.000862 44 H 3.250883 3.984201 4.059808 10.900662 4.122422 45 H 2.487663 4.185903 2.716055 9.138148 3.728530 46 H 5.559340 6.814929 2.986306 9.628124 6.538395 47 H 6.593620 7.846305 3.479729 10.549783 7.670577 48 H 6.047709 6.848069 4.177137 11.314911 6.911487 11 12 13 14 15 11 C 0.000000 12 C 2.523348 0.000000 13 C 3.324622 1.551596 0.000000 14 C 4.762106 2.547613 1.562550 0.000000 15 C 5.821671 3.911773 2.549811 1.531561 0.000000 16 C 5.411970 2.954070 2.511772 1.501191 2.480215 17 C 7.171016 4.752138 4.800019 3.910669 4.681103 18 C 6.593352 4.336842 4.250157 3.666144 4.352789 19 C 10.202861 8.888116 8.893327 8.907451 9.258982 20 C 7.271381 5.300866 5.255666 4.925310 5.481069 21 C 8.272400 6.345558 6.502002 6.139204 6.773086 22 C 9.127339 7.416852 7.563707 7.334293 7.885246 23 C 9.096488 7.600716 7.594303 7.530715 7.930742 24 C 8.191823 6.751551 6.558794 6.582092 6.864905 25 C 7.234160 5.558507 5.305948 5.221477 5.556741 26 C 3.230218 2.504418 1.521252 2.531924 2.999784 27 C 3.569509 3.558450 2.528498 3.625192 3.677376 28 C 4.230612 4.694259 3.802972 4.775310 4.685261 29 C 4.586230 5.051979 4.343669 5.124987 5.128684 30 C 4.321023 4.372195 3.842956 4.418867 4.665581 31 C 3.655479 3.097722 2.557474 3.116073 3.629440 32 H 3.125895 4.441731 5.175446 6.581367 7.545504 33 H 1.081483 2.862247 3.513202 4.834787 5.836159 34 H 4.224245 2.612104 1.920600 2.522123 3.114166 35 H 4.919261 2.756697 2.168335 1.093923 2.157343 36 H 8.097484 5.711020 5.859828 4.948260 5.682673 37 H 8.542833 6.506232 6.797174 6.307370 7.053574 38 H 9.975728 8.282292 8.528571 8.268704 8.867374 39 H 8.417571 7.205564 6.898320 7.057234 7.205213 40 H 6.667148 5.065607 4.581990 4.589935 4.777632 41 H 3.818586 3.793122 2.718160 3.868239 3.826083 42 H 5.414430 6.097555 5.427269 6.178209 6.098881 43 H 5.003283 5.053329 4.690708 5.090436 5.379701 44 H 2.758358 1.091994 2.186474 2.829806 4.238523 45 H 3.312805 1.091709 2.178376 2.733863 4.167897 46 H 5.954932 4.192835 2.758030 2.160466 1.092078 47 H 6.793809 4.714332 3.506117 2.173479 1.093150 48 H 5.798578 4.234356 2.812103 2.169764 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431626 0.000000 18 C 2.227060 1.371078 0.000000 19 C 7.731678 6.613836 5.697840 0.000000 20 C 3.591265 2.536235 1.467993 4.229983 0.000000 21 C 4.719336 3.032365 2.501760 3.717443 1.401129 22 C 5.973002 4.409431 3.771986 2.451854 2.422368 23 C 6.318629 5.208977 4.268150 1.429710 2.800278 24 C 5.530927 4.941839 3.759071 2.453575 2.421995 25 C 4.147833 3.761055 2.481838 3.719792 1.400699 26 C 3.852798 6.226884 5.739574 10.265872 6.742928 27 C 4.873272 7.233870 6.554311 10.517459 7.367862 28 C 6.129250 8.526830 7.908896 11.857002 8.750576 29 C 6.570021 8.971544 8.541859 12.893613 9.534149 30 C 5.856041 8.186983 7.939904 12.698222 9.067037 31 C 4.508412 6.820079 6.580703 11.450625 7.731516 32 H 6.688385 7.830315 6.908420 8.609498 6.949360 33 H 5.700610 7.607659 7.159516 11.135501 7.986605 34 H 2.483592 4.219886 3.197873 7.076814 3.786486 35 H 2.118834 4.259063 4.327724 9.790432 5.694043 36 H 3.491313 1.080403 2.211995 6.608846 2.937744 37 H 4.827951 2.745120 2.728082 4.583869 2.160437 38 H 6.864519 5.076587 4.648540 2.669479 3.407053 39 H 6.172373 5.881483 4.629479 2.673095 3.406302 40 H 3.761160 4.026030 2.677761 4.596304 2.148628 41 H 4.897259 7.141829 6.286027 9.762348 6.913256 42 H 7.636800 10.040767 9.621025 13.913835 10.607290 43 H 6.494965 8.736909 8.632548 13.583269 9.834322 44 H 3.382077 5.117496 4.973123 9.809747 6.076237 45 H 2.537425 3.880318 3.478055 8.047337 4.407947 46 H 2.758989 4.803002 4.190949 8.565568 5.084116 47 H 2.698355 4.505266 4.412765 9.441866 5.596079 48 H 3.433129 5.713488 5.405718 10.231491 6.524682 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410877 1.401182 0.000000 24 C 2.785722 2.423103 1.400179 0.000000 25 C 2.412429 2.786962 2.411587 1.385469 0.000000 26 C 8.012633 9.050694 9.006032 7.897729 6.689861 27 C 8.695223 9.599938 9.356599 8.136440 7.054963 28 C 10.079035 10.984798 10.719865 9.480491 8.422918 29 C 10.824667 11.830421 11.693706 10.510570 9.371484 30 C 10.292300 11.397816 11.423675 10.334718 9.106920 31 C 8.933775 10.062869 10.147774 9.108580 7.848807 32 H 7.726603 8.140607 7.832650 7.055676 6.582562 33 H 9.019367 9.958341 9.980406 9.054515 8.016839 34 H 5.113311 5.994106 5.829329 4.705856 3.525477 35 H 6.797090 8.064162 8.390535 7.529031 6.155318 36 H 2.933239 4.254289 5.276106 5.284508 4.287118 37 H 1.085475 2.134135 3.389799 3.870899 3.400423 38 H 2.148726 1.084826 2.155048 3.404416 3.871737 39 H 3.870550 3.404785 2.154418 1.084849 2.148797 40 H 3.393080 3.871264 3.396392 2.145410 1.084335 41 H 8.258650 9.048292 8.672599 7.399965 6.420426 42 H 11.903668 12.898424 12.733819 11.531275 10.414132 43 H 11.011568 12.169550 12.280095 11.238586 9.978193 44 H 7.040185 8.188894 8.494746 7.714611 6.486142 45 H 5.352178 6.446442 6.739311 6.015172 4.828068 46 H 6.441271 7.424549 7.300410 6.139714 4.911856 47 H 6.796899 7.949352 8.099225 7.128073 5.817970 48 H 7.831919 8.930455 8.926162 7.808706 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407478 1.386402 0.000000 29 C 2.822841 2.428169 1.386446 0.000000 30 C 2.442104 2.787222 2.384884 1.390764 0.000000 31 C 1.395184 2.381245 2.725466 2.394186 1.384444 32 H 5.611085 5.559988 6.390584 7.185641 7.225683 33 H 3.025520 3.439010 3.827472 3.879057 3.505886 34 H 3.193743 3.607728 4.993610 5.873784 5.631566 35 H 2.748976 4.031457 4.988168 5.038043 4.081632 36 H 7.280613 8.309324 9.596947 10.010438 9.180794 37 H 8.314920 9.137487 10.506016 11.136387 10.479802 38 H 10.029727 10.623300 12.008936 12.824339 12.346061 39 H 8.121682 8.175716 9.467907 10.592313 10.558323 40 H 5.868426 6.119144 7.467251 8.466187 8.293054 41 H 2.144726 1.082705 2.149711 3.405268 3.869824 42 H 3.906595 3.402542 2.144770 1.084041 2.166080 43 H 3.408504 3.871012 3.383734 2.166646 1.084405 44 H 2.715376 3.948788 4.877176 4.928707 4.004565 45 H 3.453046 4.474021 5.692964 6.109563 5.408009 46 H 3.322245 3.670101 4.771224 5.480187 5.254129 47 H 4.008771 4.737812 5.665777 5.992519 5.434355 48 H 2.662410 3.192081 3.949792 4.272429 3.887356 31 32 33 34 35 31 C 0.000000 32 H 6.490625 0.000000 33 H 3.052378 4.158299 0.000000 34 H 4.430705 4.822327 4.808221 0.000000 35 H 2.807468 7.106763 4.793422 3.518990 0.000000 36 H 7.816781 8.631908 8.543795 5.258334 5.204836 37 H 9.100198 8.215574 9.227761 5.649272 6.812190 38 H 10.996816 8.904447 10.812763 7.019767 8.936647 39 H 9.407879 7.081242 9.301230 4.984493 8.066280 40 H 7.091754 6.215280 7.405758 2.731254 5.606498 41 H 3.368338 5.172599 3.973253 3.164637 4.516599 42 H 3.389503 7.965365 4.643491 6.927138 6.047132 43 H 2.133473 8.032091 4.069657 6.551283 4.550131 44 H 2.775232 5.156292 2.734500 3.611913 2.594821 45 H 4.088000 4.572741 3.812820 2.518214 3.038890 46 H 4.258893 7.272849 6.122351 2.676326 3.059562 47 H 4.440070 8.507077 6.783210 3.933789 2.523624 48 H 3.086986 7.800545 5.645107 3.769853 2.476798 36 37 38 39 40 36 H 0.000000 37 H 2.313596 0.000000 38 H 4.718768 2.461847 0.000000 39 H 6.299349 4.955672 4.297982 0.000000 40 H 4.754587 4.294938 4.956052 2.478382 0.000000 41 H 8.218173 8.812515 10.093460 7.335931 5.439452 42 H 11.075693 12.220328 13.896850 11.572372 9.489701 43 H 9.680577 11.114288 13.085615 11.515829 9.207472 44 H 6.009707 7.058617 8.999894 8.225883 6.039363 45 H 4.786912 5.462738 7.270635 6.585579 4.511937 46 H 5.816197 6.879702 8.452495 6.364834 4.026444 47 H 5.399160 6.987003 8.883096 7.543846 5.152064 48 H 6.713367 8.115222 9.923399 8.071530 5.684149 41 42 43 44 45 41 H 0.000000 42 H 4.288389 0.000000 43 H 4.953654 2.529250 0.000000 44 H 4.433289 5.925668 4.484048 0.000000 45 H 4.548241 7.165899 6.054935 1.776255 0.000000 46 H 3.505842 6.443045 6.090444 4.754889 4.373834 47 H 4.904118 6.914455 6.016743 4.936818 4.823171 48 H 3.546360 5.176212 4.590430 4.427847 4.729086 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773246 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340532 0.0735361 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5065434929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4691282187 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000032 -0.000005 0.000012 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001623 -0.000001000 -0.000000288 2 9 0.000002300 -0.000000205 0.000000639 3 9 0.000000129 0.000000998 0.000000998 4 8 0.000000641 0.000000095 -0.000003593 5 7 0.000002597 -0.000000811 0.000005233 6 7 -0.000000200 0.000001992 0.000000498 7 7 0.000000375 0.000002154 0.000001819 8 7 -0.000008271 0.000004768 -0.000006930 9 7 -0.000004564 0.000003611 -0.000002760 10 6 -0.000003652 -0.000002038 0.000000582 11 6 -0.000004191 -0.000001225 -0.000003757 12 6 -0.000002121 0.000001750 0.000000652 13 6 0.000001284 -0.000002669 0.000000224 14 6 -0.000000647 -0.000002078 0.000004204 15 6 0.000000019 -0.000001141 -0.000000804 16 6 0.000010313 -0.000001386 -0.000000276 17 6 -0.000000443 0.000000846 -0.000002786 18 6 0.000001147 -0.000002891 0.000002589 19 6 0.000003392 -0.000003777 0.000001756 20 6 -0.000000159 -0.000000303 0.000000187 21 6 0.000000526 -0.000001278 0.000002150 22 6 0.000002565 -0.000001331 -0.000001636 23 6 -0.000000923 0.000001852 -0.000001391 24 6 -0.000000327 -0.000000116 0.000005041 25 6 0.000001812 -0.000000194 -0.000001363 26 6 0.000000648 -0.000000762 0.000002077 27 6 0.000001518 -0.000000506 0.000000347 28 6 0.000000876 0.000000772 -0.000000732 29 6 0.000000102 0.000000424 0.000001296 30 6 0.000000673 -0.000000207 -0.000000349 31 6 -0.000002971 0.000000184 -0.000000512 32 1 0.000000295 0.000000967 0.000000978 33 1 -0.000000382 0.000000123 0.000000877 34 1 -0.000000902 0.000001747 -0.000000555 35 1 0.000001067 0.000000612 -0.000000824 36 1 -0.000001881 -0.000001859 0.000002430 37 1 -0.000001756 -0.000000151 -0.000000285 38 1 -0.000001090 -0.000000075 -0.000000248 39 1 -0.000000367 0.000000513 -0.000000086 40 1 0.000000164 -0.000000243 -0.000000242 41 1 0.000000644 0.000000920 -0.000000098 42 1 0.000001368 0.000000469 0.000000145 43 1 0.000000403 -0.000000174 0.000000356 44 1 -0.000001233 0.000000400 -0.000000339 45 1 -0.000000127 0.000001026 -0.000002996 46 1 0.000001224 0.000000435 0.000000099 47 1 0.000000871 -0.000000574 -0.000000975 48 1 0.000000879 0.000000334 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010313 RMS 0.000002096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008129 RMS 0.000001200 Search for a local minimum. Step number 155 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 DE= 8.98D-10 DEPred=-6.79D-11 R=-1.32D+01 Trust test=-1.32D+01 RLast= 2.82D-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 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00255 0.00274 0.00339 0.00399 Eigenvalues --- 0.00700 0.00845 0.00980 0.01370 0.01460 Eigenvalues --- 0.01703 0.01780 0.01840 0.01879 0.01981 Eigenvalues --- 0.02044 0.02096 0.02115 0.02137 0.02167 Eigenvalues --- 0.02183 0.02204 0.02217 0.02230 0.02252 Eigenvalues --- 0.02284 0.02324 0.02378 0.02425 0.02478 Eigenvalues --- 0.02697 0.03421 0.03461 0.04610 0.04651 Eigenvalues --- 0.04785 0.05049 0.05115 0.05330 0.05535 Eigenvalues --- 0.05579 0.05719 0.05910 0.06719 0.06976 Eigenvalues --- 0.07290 0.07941 0.08204 0.09239 0.11545 Eigenvalues --- 0.11749 0.12638 0.13343 0.13755 0.14623 Eigenvalues --- 0.14940 0.15140 0.15361 0.15434 0.15631 Eigenvalues --- 0.15766 0.15812 0.15935 0.16880 0.17074 Eigenvalues --- 0.17970 0.18802 0.19409 0.19756 0.20728 Eigenvalues --- 0.20935 0.21530 0.21868 0.22073 0.22245 Eigenvalues --- 0.22560 0.22697 0.23229 0.23632 0.24038 Eigenvalues --- 0.24531 0.24946 0.25582 0.26100 0.26454 Eigenvalues --- 0.27898 0.28406 0.29369 0.30467 0.30715 Eigenvalues --- 0.31495 0.32044 0.33390 0.33668 0.33983 Eigenvalues --- 0.34331 0.34450 0.34580 0.34848 0.35222 Eigenvalues --- 0.35308 0.35381 0.35557 0.35573 0.35868 Eigenvalues --- 0.36006 0.36330 0.36540 0.36763 0.37407 Eigenvalues --- 0.38215 0.38646 0.39249 0.40108 0.41696 Eigenvalues --- 0.41994 0.43284 0.43824 0.44451 0.45028 Eigenvalues --- 0.45509 0.46101 0.46676 0.47035 0.47777 Eigenvalues --- 0.48305 0.48684 0.49084 0.49880 0.51102 Eigenvalues --- 0.51935 0.52187 0.53540 0.55451 0.56506 Eigenvalues --- 0.58712 0.63577 1.25787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.19127572D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01067920D-03 Quartic linear search produced a step of -0.93199. Iteration 1 RMS(Cart)= 0.00005504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00000 0.00002 -0.00000 0.00002 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00001 0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00001 0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00001 -0.00000 0.00000 2.48961 R13 2.46130 -0.00001 -0.00002 0.00000 -0.00002 2.46128 R14 2.60127 0.00000 0.00001 0.00000 0.00001 2.60127 R15 2.19526 -0.00001 -0.00001 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93209 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R20 2.06303 -0.00000 -0.00001 -0.00000 -0.00001 2.06302 R21 2.95279 -0.00000 -0.00000 0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00001 0.00000 -0.00001 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83684 -0.00000 -0.00001 -0.00000 -0.00001 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00001 -0.00000 0.00001 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00001 0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00001 -0.00000 -0.00001 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63651 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 -0.00000 -0.00001 1.86337 A3 1.91553 0.00000 0.00001 -0.00000 0.00001 1.91554 A4 2.10021 0.00000 0.00002 -0.00000 0.00001 2.10022 A5 2.26392 -0.00000 -0.00002 0.00000 -0.00002 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96239 0.00000 0.00001 0.00000 0.00001 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14883 -0.00000 -0.00001 0.00000 -0.00001 2.14882 A12 1.92745 -0.00000 -0.00001 0.00000 -0.00001 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95210 -0.00000 -0.00000 0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00001 1.91235 A17 1.85490 -0.00000 0.00000 -0.00001 -0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 0.00000 -0.00000 1.89999 A21 1.92008 0.00000 0.00002 -0.00000 0.00001 1.92009 A22 1.92680 0.00000 0.00001 -0.00000 0.00001 1.92681 A23 1.86849 -0.00000 -0.00001 0.00000 -0.00001 1.86848 A24 1.91611 -0.00000 -0.00001 0.00000 -0.00001 1.91610 A25 1.90544 -0.00000 -0.00001 0.00000 -0.00001 1.90543 A26 1.92633 0.00000 0.00001 -0.00000 0.00001 1.92634 A27 1.93710 -0.00000 -0.00001 0.00000 -0.00001 1.93710 A28 1.92198 0.00000 -0.00000 0.00000 0.00000 1.92198 A29 1.88712 -0.00000 -0.00002 -0.00000 -0.00002 1.88710 A30 1.91512 0.00000 0.00001 -0.00000 0.00001 1.91513 A31 1.90900 0.00000 0.00000 -0.00000 0.00000 1.90901 A32 1.89274 -0.00000 0.00001 -0.00000 0.00001 1.89275 A33 1.91515 -0.00000 -0.00001 -0.00000 -0.00001 1.91514 A34 1.93200 0.00000 0.00001 0.00000 0.00001 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98237 -0.00000 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2.09466 A58 2.09832 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 0.00000 2.08876 A62 2.10128 -0.00000 -0.00001 0.00000 -0.00001 2.10127 A63 2.10752 -0.00000 -0.00000 0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 -0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13780 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08493 0.00000 0.00001 -0.00000 0.00001 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09428 -0.00000 -0.00001 -0.00000 -0.00001 2.09427 A77 2.12332 0.00000 0.00001 0.00000 0.00001 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08445 -0.00000 -0.00000 -0.00000 -0.00001 2.08444 A82 2.05298 0.00000 0.00000 0.00000 0.00001 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13965 -0.00000 -0.00002 -0.00000 -0.00002 3.13963 A85 3.14459 -0.00000 -0.00002 0.00000 -0.00002 3.14457 D1 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D2 3.13028 -0.00000 -0.00001 -0.00001 -0.00002 3.13027 D3 0.00785 -0.00000 -0.00001 0.00000 -0.00001 0.00785 D4 -3.10853 0.00000 0.00001 -0.00000 0.00001 -3.10852 D5 1.17172 -0.00000 -0.00003 0.00000 -0.00003 1.17169 D6 -0.94567 0.00000 -0.00003 0.00000 -0.00003 -0.94570 D7 -3.04301 -0.00000 -0.00004 0.00000 -0.00004 -3.04305 D8 0.00974 0.00000 0.00001 -0.00000 0.00001 0.00975 D9 3.06969 -0.00000 -0.00003 -0.00000 -0.00003 3.06966 D10 -0.01214 -0.00000 -0.00002 0.00001 -0.00001 -0.01215 D11 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D12 -3.06210 -0.00000 0.00002 0.00001 0.00003 -3.06207 D13 0.08154 0.00000 0.00005 0.00000 0.00005 0.08158 D14 -1.59781 -0.00000 -0.00001 -0.00003 -0.00005 -1.59785 D15 2.54302 -0.00000 -0.00001 -0.00004 -0.00005 2.54298 D16 0.49284 -0.00000 -0.00001 -0.00004 -0.00004 0.49280 D17 1.44384 -0.00000 -0.00006 -0.00003 -0.00009 1.44375 D18 -0.69851 -0.00000 -0.00005 -0.00004 -0.00009 -0.69861 D19 -2.74870 -0.00000 -0.00005 -0.00004 -0.00009 -2.74879 D20 -0.00461 0.00000 0.00000 -0.00000 0.00000 -0.00461 D21 3.12965 0.00000 -0.00000 0.00000 0.00000 3.12965 D22 -0.00232 -0.00000 -0.00001 0.00000 -0.00001 -0.00233 D23 -3.13645 -0.00000 -0.00001 0.00000 -0.00001 -3.13646 D24 0.00852 0.00000 0.00002 -0.00001 0.00001 0.00853 D25 -3.13521 0.00000 -0.00000 -0.00000 -0.00001 -3.13522 D26 -0.00698 0.00000 -0.00000 0.00000 0.00000 -0.00698 D27 -3.13767 0.00000 0.00001 0.00001 0.00002 -3.13765 D28 0.01338 -0.00000 -0.00000 -0.00000 -0.00001 0.01338 D29 -3.14086 -0.00000 -0.00001 0.00000 -0.00001 -3.14087 D30 0.88574 -0.00000 -0.00005 -0.00001 -0.00007 0.88567 D31 3.00951 0.00000 -0.00004 -0.00002 -0.00006 3.00945 D32 -1.15983 0.00000 -0.00004 -0.00002 -0.00006 -1.15989 D33 3.01990 -0.00000 -0.00005 -0.00001 -0.00006 3.01984 D34 -1.13951 -0.00000 -0.00004 -0.00001 -0.00005 -1.13957 D35 0.97433 0.00000 -0.00005 -0.00001 -0.00006 0.97427 D36 -1.16873 -0.00000 -0.00006 -0.00001 -0.00006 -1.16879 D37 0.95505 0.00000 -0.00004 -0.00001 -0.00005 0.95499 D38 3.06889 0.00000 -0.00005 -0.00001 -0.00006 3.06883 D39 -1.01888 0.00000 -0.00001 -0.00000 -0.00002 -1.01890 D40 1.10532 0.00000 -0.00000 -0.00000 -0.00001 1.10532 D41 -3.11268 0.00000 -0.00001 -0.00000 -0.00001 -3.11269 D42 -3.13862 -0.00000 -0.00003 -0.00000 -0.00003 -3.13866 D43 -1.01442 -0.00000 -0.00002 -0.00000 -0.00002 -1.01444 D44 1.05076 -0.00000 -0.00002 -0.00000 -0.00002 1.05074 D45 1.04334 -0.00000 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0.00002 0.00002 0.00004 2.36184 D64 -0.79166 -0.00000 0.00000 0.00001 0.00002 -0.79164 D65 -1.78417 -0.00000 0.00002 0.00002 0.00004 -1.78413 D66 1.34556 -0.00000 0.00000 0.00002 0.00002 1.34558 D67 0.30008 0.00000 0.00004 0.00002 0.00005 0.30014 D68 -2.85337 0.00000 0.00002 0.00001 0.00003 -2.85334 D69 -0.01352 0.00000 0.00001 0.00000 0.00001 -0.01351 D70 -3.14140 0.00000 0.00001 -0.00000 0.00001 -3.14139 D71 3.10044 0.00000 -0.00001 0.00000 -0.00001 3.10044 D72 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D73 2.87466 -0.00000 -0.00004 -0.00001 -0.00006 2.87460 D74 -0.26735 -0.00000 -0.00005 -0.00001 -0.00006 -0.26741 D75 -0.28132 -0.00000 -0.00005 -0.00001 -0.00006 -0.28138 D76 2.85986 -0.00000 -0.00006 -0.00001 -0.00007 2.85979 D77 3.12870 -0.00000 -0.00001 -0.00000 -0.00001 3.12869 D78 -0.03514 -0.00000 -0.00001 -0.00000 -0.00001 -0.03515 D79 -0.01249 0.00000 0.00000 -0.00000 -0.00000 -0.01249 D80 3.10686 0.00000 -0.00000 -0.00000 -0.00000 3.10686 D81 -3.13191 0.00000 0.00001 -0.00000 0.00001 -3.13190 D82 0.00364 -0.00000 -0.00000 0.00000 -0.00000 0.00364 D83 0.00928 0.00000 0.00001 -0.00000 0.00000 0.00929 D84 -3.13835 -0.00000 -0.00001 0.00000 -0.00001 -3.13836 D85 0.00648 -0.00000 -0.00000 0.00000 -0.00000 0.00648 D86 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 -0.00000 0.00000 -0.00000 -3.11310 D88 0.01812 0.00000 -0.00000 0.00000 0.00000 0.01812 D89 3.14126 0.00000 0.00002 -0.00000 0.00001 3.14127 D90 0.00287 0.00000 0.00000 -0.00000 0.00000 0.00287 D91 0.00995 0.00000 0.00001 -0.00000 0.00001 0.00996 D92 -3.12843 -0.00000 0.00000 0.00000 0.00000 -3.12843 D93 3.13878 -0.00000 -0.00001 -0.00000 -0.00001 3.13877 D94 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 -0.00000 0.00000 -0.00603 D96 3.13745 0.00000 0.00001 -0.00000 0.00001 3.13746 D97 -0.00013 -0.00000 -0.00001 0.00000 -0.00000 -0.00013 D98 -3.13562 0.00000 0.00001 -0.00000 0.00001 -3.13561 D99 3.13956 -0.00000 -0.00001 0.00000 -0.00001 3.13955 D100 0.00408 0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.10977 0.00000 0.00003 0.00000 0.00003 -3.10974 D102 0.01953 0.00000 0.00001 0.00000 0.00001 0.01954 D103 -0.00144 0.00000 0.00001 0.00000 0.00001 -0.00144 D104 3.12785 -0.00000 -0.00001 -0.00000 -0.00001 3.12784 D105 -0.02519 0.00000 -0.00000 -0.00000 -0.00001 -0.02519 D106 3.10746 -0.00000 -0.00003 -0.00000 -0.00004 3.10742 D107 -3.13270 0.00000 0.00002 -0.00000 0.00001 -3.13269 D108 -0.00006 -0.00000 -0.00001 -0.00000 -0.00001 -0.00008 D109 -3.14120 -0.00000 -0.00001 -0.00000 -0.00001 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01283 0.00000 0.00001 0.00000 0.00001 0.01284 D112 -3.12710 0.00000 0.00002 0.00000 0.00002 -3.12708 D113 -3.14100 0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00001 0.00000 -0.00001 -0.00160 D115 -0.00106 -0.00000 -0.00001 -0.00000 -0.00001 -0.00107 D116 3.13834 -0.00000 -0.00001 -0.00000 -0.00001 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14121 -0.00000 -0.00001 -0.00000 -0.00001 3.14120 D119 -3.13983 0.00000 0.00001 0.00000 0.00001 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13382 -0.00000 -0.00002 0.00000 -0.00002 3.13380 D122 0.00103 0.00000 0.00001 0.00000 0.00001 0.00103 D123 -0.00785 -0.00000 -0.00001 0.00000 -0.00001 -0.00786 D124 -3.14064 0.00000 0.00002 0.00000 0.00002 -3.14062 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-9.709094D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932657 6.655191 2 9 0 -2.048453 10.786325 2.831785 3 9 0 2.369585 9.510060 -0.033305 4 8 0 1.063261 8.401863 4.432471 5 7 0 1.116162 11.122833 5.115048 6 7 0 2.082069 10.826791 6.007273 7 7 0 2.796594 12.409265 4.554795 8 7 0 -0.504009 7.371630 6.474174 9 7 0 3.790334 4.335399 11.992562 10 6 0 3.063915 11.625422 5.630473 11 6 0 1.562593 12.059151 4.254258 12 6 0 -0.124542 10.393504 5.118206 13 6 0 -0.076254 9.167878 4.167954 14 6 0 -1.366545 8.305737 4.350767 15 6 0 -1.345549 7.084254 3.427066 16 6 0 -1.491308 7.859258 5.778580 17 6 0 -2.204454 7.262025 8.025260 18 6 0 -0.879870 7.033828 7.754591 19 6 0 3.001854 4.797997 11.275760 20 6 0 0.115776 6.469314 8.673840 21 6 0 -0.119571 6.404953 10.053564 22 6 0 0.820873 5.856408 10.908801 23 6 0 2.028328 5.364747 10.395357 24 6 0 2.278111 5.434449 9.019406 25 6 0 1.328998 5.981838 8.171423 26 6 0 0.036606 9.654007 2.730894 27 6 0 1.163762 9.344265 1.971468 28 6 0 1.277956 9.821954 0.674979 29 6 0 0.301312 10.612545 0.089009 30 6 0 -0.827805 10.929823 0.836439 31 6 0 -0.939402 10.449646 2.130139 32 1 0 4.007951 11.647172 6.157342 33 1 0 0.960221 12.445489 3.443398 34 1 0 0.944308 8.018626 5.319621 35 1 0 -2.230677 8.930542 4.106713 36 1 0 -2.751815 7.052562 8.932896 37 1 0 -1.038893 6.806123 10.468497 38 1 0 0.634300 5.812725 11.976570 39 1 0 3.215040 5.056894 8.623789 40 1 0 1.516981 6.032251 7.104697 41 1 0 1.949471 8.739794 2.406812 42 1 0 0.429796 10.968731 -0.926752 43 1 0 -1.624428 11.544375 0.431902 44 1 0 -0.941869 11.060913 4.837149 45 1 0 -0.279906 10.058415 6.145530 46 1 0 -0.449793 6.490513 3.621305 47 1 0 -2.227589 6.459939 3.592033 48 1 0 -1.333196 7.398122 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422771 3.916798 5.538740 2.805778 0.000000 6 N 5.875162 5.210237 6.189105 3.065657 1.347844 7 N 7.611281 5.392326 5.444115 4.367915 2.189211 8 N 2.554530 5.226131 7.428170 2.772411 4.306240 9 N 9.348537 12.634307 13.168793 9.007110 10.025999 10 C 7.164597 5.888382 6.085658 3.978587 2.076536 11 C 6.596574 4.084503 5.052950 3.695518 1.347943 12 C 4.077570 3.013878 5.791304 2.418210 1.439193 13 C 4.024877 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433078 3.831969 15 C 3.720678 3.814939 5.626804 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938069 4.229668 17 C 1.715597 6.278312 9.534986 4.988519 5.865293 18 C 2.543125 6.299273 8.794430 4.084576 5.260352 19 C 8.189819 11.518089 12.267773 7.973493 9.028497 20 C 3.982412 7.579583 9.494218 4.756226 5.943149 21 C 4.703171 8.664358 10.843547 6.081400 6.940776 22 C 6.076481 9.888139 11.639474 6.962826 7.835177 23 C 6.764797 10.159786 11.227513 6.761023 7.865702 24 C 6.291201 9.254641 9.928270 5.596551 6.996560 25 C 4.975423 7.937380 8.991592 4.461714 5.984693 26 C 5.246046 2.374825 3.619987 2.348883 3.001180 27 C 6.417181 3.624639 2.345338 2.637188 3.612155 28 C 7.585797 4.080052 1.338132 4.022624 4.629544 29 C 7.818348 3.615856 2.346953 4.932884 5.117171 30 C 6.893053 2.343497 3.604925 4.785202 4.703483 31 C 5.569075 1.354863 4.063583 3.674889 3.686218 32 H 7.937949 6.962788 6.750971 4.709397 3.118294 33 H 6.803106 3.489844 4.763456 4.164108 2.137323 34 H 4.155319 4.775574 5.736690 0.973682 3.115684 35 H 2.840152 2.258888 6.215947 3.351961 4.126040 36 H 2.453374 7.187437 10.614179 6.052209 6.790016 37 H 4.428949 8.670674 11.367358 6.587794 7.206779 38 H 6.778183 10.749928 12.685369 7.987557 8.689645 39 H 7.116375 9.699384 9.771937 5.778072 7.315201 40 H 4.911494 7.319243 7.985810 3.600238 5.480273 41 H 6.564640 4.511350 2.593063 2.236708 3.702407 42 H 8.854140 4.505729 2.586262 5.975898 6.082614 43 H 7.323763 2.552230 4.506329 5.753574 5.442461 44 H 4.157453 2.306818 6.090336 3.354826 2.077632 45 H 3.481519 3.826032 6.745258 2.735477 2.035654 46 H 4.211271 4.651135 5.515680 2.569159 5.112912 47 H 3.483171 4.396326 6.601539 3.912428 5.936566 48 H 4.615692 3.492193 4.898576 3.310917 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340961 6.321057 0.000000 9 N 8.993332 11.022487 7.623168 0.000000 10 C 1.320533 1.357555 5.615751 9.703004 0.000000 11 C 2.204910 1.317445 5.583164 11.157980 2.082320 12 C 2.418122 3.593573 3.333821 9.964118 3.456342 13 C 3.285338 4.348505 2.954341 9.976364 4.247251 14 C 4.581775 5.849128 2.474951 10.037630 5.682158 15 C 5.693208 6.839946 3.174215 10.358630 6.702281 16 C 4.650546 6.370739 1.302456 8.884081 5.912358 17 C 5.929091 7.971744 2.304212 7.761579 7.247754 18 C 5.119842 7.256061 1.376535 6.859499 6.414675 19 C 8.059114 10.156028 6.478417 1.161681 8.859280 20 C 5.473984 7.709497 2.456998 5.391650 6.673759 21 C 6.385323 8.648251 3.727504 4.830126 7.546629 22 C 7.093681 9.338994 4.870023 3.507949 8.134709 23 C 7.006575 9.183008 5.080943 2.591387 7.935528 24 C 6.179704 8.297569 4.239230 3.512034 7.101443 25 C 5.359499 7.519685 2.858686 4.834257 6.427783 26 C 4.036583 4.305299 4.417426 11.320625 4.632346 27 C 4.396464 4.328273 5.191061 11.506952 4.711961 28 C 5.485404 4.904428 6.542947 12.825833 5.567681 29 C 6.184080 5.421981 7.205721 13.902173 6.274211 30 C 5.934265 5.399184 6.674552 13.757642 6.213864 31 C 4.929878 4.865874 5.341759 12.530834 5.446222 32 H 2.098706 2.148565 6.224020 9.357306 1.081327 33 H 3.232983 2.146807 6.088811 12.119047 3.143459 34 H 3.106954 4.826349 1.961942 8.135979 4.195038 35 H 5.080125 6.129906 3.319106 10.934100 6.133264 36 H 6.794889 8.868308 3.346603 7.716492 8.101837 37 H 6.768212 9.004334 4.069461 5.634597 7.966501 38 H 7.929023 10.162313 5.831149 3.484724 8.942226 39 H 6.435953 8.413630 4.879567 3.492871 7.219995 40 H 4.950887 6.986109 2.505174 5.651430 5.987479 41 H 4.163707 4.335489 4.943164 10.708598 4.467754 42 H 7.129576 6.142005 8.281596 14.906474 7.096973 43 H 6.733336 6.106694 7.428068 14.660759 7.000876 44 H 3.250878 3.984205 4.059850 10.900744 4.122419 45 H 2.487659 4.185904 2.716071 9.138246 3.728529 46 H 5.559360 6.814841 2.986330 9.628143 6.538363 47 H 6.593629 7.846261 3.479748 10.549785 7.670558 48 H 6.047744 6.848024 4.177151 11.314930 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954072 2.511769 1.501186 2.480221 17 C 7.171019 4.752174 4.800034 3.910668 4.681101 18 C 6.593317 4.336873 4.250169 3.666146 4.352800 19 C 10.202810 8.888168 8.893341 8.907451 9.258989 20 C 7.271332 5.300901 5.255677 4.925311 5.481082 21 C 8.272338 6.345575 6.502003 6.139203 6.773105 22 C 9.127273 7.416875 7.563709 7.334291 7.885262 23 C 9.096430 7.600761 7.594315 7.530714 7.930752 24 C 8.191781 6.751617 6.558820 6.582097 6.864913 25 C 7.234119 5.558570 5.305972 5.221481 5.556747 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569427 3.558453 2.528498 3.625198 3.677371 28 C 4.230521 4.694245 3.802969 4.775324 4.685271 29 C 4.586153 5.051945 4.343663 5.125007 5.128705 30 C 4.320980 4.372155 3.842951 4.418888 4.665598 31 C 3.655457 3.097692 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175451 6.581346 7.545501 33 H 1.081481 2.862226 3.513118 4.834739 5.836067 34 H 4.224112 2.612098 1.920590 2.522133 3.114203 35 H 4.919234 2.756661 2.168322 1.093923 2.157348 36 H 8.097512 5.711070 5.859852 4.948265 5.682671 37 H 8.542762 6.506224 6.797161 6.307362 7.053590 38 H 9.975654 8.282303 8.528565 8.268698 8.867390 39 H 8.417540 7.205645 6.898353 7.057239 7.205213 40 H 6.667129 5.065696 4.582032 4.589945 4.777631 41 H 3.818490 3.793144 2.718168 3.868246 3.826080 42 H 5.414343 6.097515 5.427263 6.178235 6.098913 43 H 5.003249 5.053277 4.690700 5.090460 5.379727 44 H 2.758364 1.091995 2.186480 2.829825 4.238526 45 H 3.312802 1.091704 2.178380 2.733832 4.167886 46 H 5.954835 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265879 6.742933 27 C 4.873268 7.233879 6.554317 10.517461 7.367864 28 C 6.129253 8.526843 7.908905 11.857003 8.750580 29 C 6.570030 8.971562 8.541871 12.893615 9.534156 30 C 5.856054 8.187005 7.939919 12.698228 9.067047 31 C 4.508418 6.820098 6.580716 11.450634 7.731525 32 H 6.688319 7.830237 6.908325 8.609392 6.949245 33 H 5.700578 7.607688 7.159497 11.135452 7.986569 34 H 2.483599 4.219908 3.197895 7.076831 3.786505 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827949 2.745139 2.728080 4.583871 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677763 4.596302 2.148630 41 H 4.897257 7.141838 6.286035 9.762352 6.913260 42 H 7.636815 10.040790 9.621040 13.913833 10.607296 43 H 6.494981 8.736935 8.632565 13.583275 9.834333 44 H 3.382125 5.117590 4.973201 9.809831 6.076315 45 H 2.537408 3.880343 3.478097 8.047434 4.408011 46 H 2.758995 4.803008 4.190968 8.565580 5.084135 47 H 2.698369 4.505261 4.412775 9.441863 5.596089 48 H 3.433132 5.713485 5.405730 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006036 7.897747 6.689877 27 C 8.695216 9.599929 9.356599 8.136453 7.054974 28 C 10.079029 10.984789 10.719864 9.480505 8.422931 29 C 10.824663 11.830414 11.693706 10.510586 9.371499 30 C 10.292300 11.397814 11.423680 10.334738 9.106939 31 C 8.933775 10.062868 10.147780 9.108600 7.848825 32 H 7.726438 8.140441 7.832531 7.055614 6.582501 33 H 9.019330 9.958295 9.980355 9.054467 8.016794 34 H 5.113315 5.994110 5.829345 4.705891 3.525516 35 H 6.797089 8.064159 8.390534 7.529037 6.155323 36 H 2.933259 4.254302 5.276105 5.284499 4.287111 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258646 9.048285 8.672601 7.399981 6.420440 42 H 11.903664 12.898415 12.733816 11.531288 10.414146 43 H 11.011569 12.169548 12.280100 11.238605 9.978213 44 H 7.040251 8.188962 8.494825 7.714703 6.486233 45 H 5.352216 6.446497 6.739398 6.015287 4.828176 46 H 6.441298 7.424573 7.300425 6.139726 4.911865 47 H 6.796922 7.949369 8.099228 7.128067 5.817963 48 H 7.831937 8.930472 8.926176 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611135 5.560067 6.390665 7.185701 7.225727 33 H 3.025409 3.438837 3.827276 3.878889 3.505783 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309340 9.596967 10.010465 9.180827 37 H 8.314904 9.137469 10.505999 11.136371 10.479790 38 H 10.029716 10.623285 12.008921 12.824323 12.346051 39 H 8.121705 8.175737 9.467928 10.592334 10.558348 40 H 5.868457 6.119170 7.467279 8.466217 8.293087 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692959 6.109528 5.407957 46 H 3.322214 3.670071 4.771211 5.480184 5.254126 47 H 4.008766 4.737808 5.665791 5.992550 5.434386 48 H 2.662393 3.192078 3.949807 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490666 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822244 4.808075 0.000000 35 H 2.807474 7.106732 4.793399 3.518987 0.000000 36 H 7.816810 8.631835 8.543855 5.258361 5.204848 37 H 9.100185 8.215378 9.227725 5.649262 6.812180 38 H 10.996808 8.904252 10.812715 7.019763 8.936640 39 H 9.407904 7.081231 9.301182 4.984536 8.066285 40 H 7.091786 6.215284 7.405722 2.731325 5.606509 41 H 3.368342 5.172685 3.973072 3.164632 4.516601 42 H 3.389504 7.965417 4.643316 6.927122 6.047156 43 H 2.133472 8.032119 4.069586 6.551268 4.550153 44 H 2.775168 5.156291 2.734509 3.611919 2.594811 45 H 4.087954 4.572746 3.812815 2.518246 3.038813 46 H 4.258876 7.272833 6.122216 2.676364 3.059560 47 H 4.440081 8.507065 6.783143 3.933827 2.523645 48 H 3.086976 7.800565 5.644997 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812500 10.093447 7.335954 5.439482 42 H 11.075725 12.220313 13.896832 11.572391 9.489731 43 H 9.680614 11.114275 13.085604 11.515853 9.207506 44 H 6.009819 7.058663 8.999952 8.225982 6.039467 45 H 4.786950 5.462737 7.270673 6.585713 4.512073 46 H 5.816202 6.879730 8.452521 6.364834 4.026441 47 H 5.399151 6.987031 8.883117 7.543826 5.152042 48 H 6.713364 8.115236 9.923415 8.071540 5.684158 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483952 0.000000 45 H 4.548285 7.165859 6.054863 1.776249 0.000000 46 H 3.505813 6.443053 6.090450 4.754889 4.373842 47 H 4.904112 6.914500 6.016787 4.936836 4.823157 48 H 3.546363 5.176249 4.590451 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084553231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710399405 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000009 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000041 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000822 -0.000000652 2 9 -0.000000035 -0.000000340 -0.000000260 3 9 0.000000743 0.000000851 0.000000429 4 8 0.000000230 0.000000262 0.000000065 5 7 -0.000000526 0.000000265 0.000000287 6 7 -0.000000630 0.000000341 0.000000456 7 7 -0.000000689 0.000000655 0.000000631 8 7 0.000000049 -0.000000183 -0.000000305 9 7 -0.000000205 0.000000313 0.000000334 10 6 -0.000000686 0.000000584 0.000000802 11 6 -0.000000643 0.000000288 0.000000518 12 6 -0.000000369 -0.000000020 0.000000015 13 6 0.000000053 -0.000000052 -0.000000041 14 6 0.000000211 -0.000000381 -0.000000267 15 6 0.000000657 -0.000000261 -0.000000394 16 6 0.000000079 -0.000000406 -0.000000439 17 6 -0.000000151 -0.000000751 -0.000000619 18 6 -0.000000088 -0.000000503 -0.000000151 19 6 -0.000000254 0.000000189 0.000000140 20 6 -0.000000123 -0.000000263 -0.000000244 21 6 -0.000000334 -0.000000406 -0.000000209 22 6 -0.000000306 -0.000000322 -0.000000106 23 6 -0.000000139 0.000000032 0.000000081 24 6 0.000000075 0.000000174 0.000000172 25 6 0.000000126 -0.000000020 -0.000000016 26 6 0.000000254 0.000000156 -0.000000015 27 6 0.000000401 0.000000436 0.000000230 28 6 0.000000566 0.000000537 0.000000281 29 6 0.000000498 0.000000381 0.000000139 30 6 0.000000257 0.000000075 -0.000000003 31 6 0.000000173 -0.000000055 -0.000000078 32 1 -0.000000784 0.000000778 0.000000884 33 1 -0.000000514 0.000000275 0.000000406 34 1 0.000000134 0.000000149 0.000000117 35 1 0.000000193 -0.000000468 -0.000000404 36 1 -0.000000291 -0.000000961 -0.000000605 37 1 -0.000000531 -0.000000664 -0.000000366 38 1 -0.000000558 -0.000000399 -0.000000149 39 1 0.000000194 0.000000437 0.000000264 40 1 0.000000266 0.000000156 0.000000021 41 1 0.000000490 0.000000592 0.000000293 42 1 0.000000588 0.000000478 0.000000184 43 1 0.000000212 -0.000000083 -0.000000127 44 1 -0.000000459 -0.000000240 -0.000000044 45 1 -0.000000478 -0.000000213 0.000000020 46 1 0.000000768 -0.000000024 -0.000000293 47 1 0.000000832 -0.000000419 -0.000000607 48 1 0.000000806 -0.000000151 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000961 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000079 RMS 0.000000020 Search for a local minimum. Step number 156 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 61 63 64 66 67 68 69 72 73 75 76 78 79 80 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 156 DE= -9.64D-10 DEPred=-9.71D-10 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.37D-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 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00061 0.00143 0.00252 0.00275 0.00323 Eigenvalues --- 0.00640 0.00695 0.00875 0.00920 0.01343 Eigenvalues --- 0.01401 0.01682 0.01811 0.01858 0.01930 Eigenvalues --- 0.01984 0.02082 0.02097 0.02120 0.02138 Eigenvalues --- 0.02171 0.02188 0.02214 0.02225 0.02232 Eigenvalues --- 0.02280 0.02292 0.02363 0.02400 0.02461 Eigenvalues --- 0.02707 0.03341 0.03542 0.03938 0.04433 Eigenvalues --- 0.04773 0.04898 0.05134 0.05277 0.05480 Eigenvalues --- 0.05527 0.05754 0.05910 0.06378 0.06740 Eigenvalues --- 0.07026 0.07757 0.08107 0.09226 0.10907 Eigenvalues --- 0.11564 0.11886 0.13073 0.13271 0.13730 Eigenvalues --- 0.14437 0.14956 0.15209 0.15250 0.15366 Eigenvalues --- 0.15613 0.15794 0.15934 0.16031 0.16931 Eigenvalues --- 0.17241 0.18337 0.18732 0.19392 0.20372 Eigenvalues --- 0.21027 0.21321 0.21805 0.22004 0.22206 Eigenvalues --- 0.22458 0.22655 0.22886 0.23451 0.23816 Eigenvalues --- 0.24060 0.24908 0.25030 0.25619 0.26646 Eigenvalues --- 0.26998 0.27966 0.28734 0.29166 0.30423 Eigenvalues --- 0.30802 0.32068 0.33306 0.33483 0.33684 Eigenvalues --- 0.34177 0.34312 0.34454 0.34697 0.34800 Eigenvalues --- 0.35251 0.35405 0.35460 0.35614 0.35891 Eigenvalues --- 0.36140 0.36276 0.36395 0.36637 0.37067 Eigenvalues --- 0.37629 0.38504 0.38986 0.39102 0.40998 Eigenvalues --- 0.42076 0.43226 0.43316 0.44537 0.45010 Eigenvalues --- 0.45880 0.46004 0.46682 0.46932 0.47807 Eigenvalues --- 0.47905 0.48274 0.49263 0.49976 0.51287 Eigenvalues --- 0.51748 0.53100 0.54288 0.54965 0.56482 Eigenvalues --- 0.58098 0.63254 1.23336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.85184873D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.14009815D-04 Quartic linear search produced a step of 0.01207. Iteration 1 RMS(Cart)= 0.00000891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 0.00000 1.92681 A23 1.86848 0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 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2.09466 A58 2.09832 0.00000 -0.00000 0.00000 0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.240129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989593 7.932641 6.655184 2 9 0 -2.048451 10.786332 2.831790 3 9 0 2.369579 9.510058 -0.033307 4 8 0 1.063258 8.401860 4.432469 5 7 0 1.116165 11.122827 5.115052 6 7 0 2.082070 10.826780 6.007278 7 7 0 2.796604 12.409251 4.554802 8 7 0 -0.504010 7.371630 6.474171 9 7 0 3.790341 4.335425 11.992568 10 6 0 3.063919 11.625407 5.630481 11 6 0 1.562601 12.059143 4.254264 12 6 0 -0.124542 10.393502 5.118207 13 6 0 -0.076255 9.167877 4.167954 14 6 0 -1.366548 8.305738 4.350765 15 6 0 -1.345554 7.084257 3.427061 16 6 0 -1.491311 7.859254 5.778577 17 6 0 -2.204458 7.262010 8.025253 18 6 0 -0.879872 7.033821 7.754587 19 6 0 3.001859 4.798016 11.275764 20 6 0 0.115775 6.469313 8.673837 21 6 0 -0.119570 6.404957 10.053561 22 6 0 0.820875 5.856418 10.908800 23 6 0 2.028331 5.364759 10.395357 24 6 0 2.278114 5.434456 9.019407 25 6 0 1.328998 5.981838 8.171421 26 6 0 0.036605 9.654008 2.730895 27 6 0 1.163758 9.344264 1.971467 28 6 0 1.277952 9.821954 0.674978 29 6 0 0.301310 10.612548 0.089010 30 6 0 -0.827805 10.929829 0.836443 31 6 0 -0.939402 10.449651 2.130142 32 1 0 4.007955 11.647153 6.157351 33 1 0 0.960233 12.445484 3.443404 34 1 0 0.944307 8.018625 5.319621 35 1 0 -2.230679 8.930545 4.106713 36 1 0 -2.751819 7.052540 8.932887 37 1 0 -1.038893 6.806127 10.468492 38 1 0 0.634302 5.812739 11.976569 39 1 0 3.215044 5.056903 8.623792 40 1 0 1.516982 6.032248 7.104695 41 1 0 1.949466 8.739790 2.406809 42 1 0 0.429793 10.968735 -0.926750 43 1 0 -1.624427 11.544384 0.431907 44 1 0 -0.941866 11.060914 4.837150 45 1 0 -0.279908 10.058412 6.145532 46 1 0 -0.449799 6.490514 3.621297 47 1 0 -2.227594 6.459943 3.592025 48 1 0 -1.333200 7.398128 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862884 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646099 4.234455 4.783068 0.000000 5 N 5.422780 3.916798 5.538743 2.805775 0.000000 6 N 5.875167 5.210236 6.189111 3.065654 1.347844 7 N 7.611289 5.392327 5.444118 4.367910 2.189211 8 N 2.554530 5.226129 7.428167 2.772409 4.306233 9 N 9.348537 12.634300 13.168791 9.007107 10.025979 10 C 7.164604 5.888382 6.085665 3.978584 2.076536 11 C 6.596583 4.084505 5.052952 3.695513 1.347943 12 C 4.077579 3.013875 5.791305 2.418210 1.439193 13 C 4.024881 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884652 2.433079 3.831969 15 C 3.720672 3.814940 5.626799 2.923919 5.021894 16 C 1.737434 4.190672 7.170050 2.938069 4.229668 17 C 1.715597 6.278315 9.534984 4.988519 5.865297 18 C 2.543125 6.299272 8.794429 4.084575 5.260349 19 C 8.189819 11.518083 12.267771 7.973490 9.028479 20 C 3.982412 7.579580 9.494215 4.756224 5.943140 21 C 4.703171 8.664352 10.843543 6.081396 6.940764 22 C 6.076481 9.888132 11.639471 6.962822 7.835162 23 C 6.764797 10.159781 11.227511 6.761019 7.865686 24 C 6.291201 9.254638 9.928269 5.596549 6.996547 25 C 4.975424 7.937378 8.991591 4.461713 5.984685 26 C 5.246049 2.374825 3.619987 2.348882 3.001180 27 C 6.417182 3.624639 2.345338 2.637188 3.612158 28 C 7.585797 4.080052 1.338132 4.022623 4.629547 29 C 7.818349 3.615857 2.346952 4.932884 5.117174 30 C 6.893056 2.343497 3.604925 4.785202 4.703485 31 C 5.569078 1.354863 4.063583 3.674889 3.686219 32 H 7.937955 6.962789 6.750978 4.709393 3.118294 33 H 6.803118 3.489847 4.763455 4.164103 2.137322 34 H 4.155322 4.775573 5.736690 0.973682 3.115678 35 H 2.840153 2.258889 6.215946 3.351961 4.126040 36 H 2.453374 7.187441 10.614177 6.052210 6.790022 37 H 4.428948 8.670665 11.367353 6.587790 7.206766 38 H 6.778182 10.749920 12.685365 7.987553 8.689629 39 H 7.116376 9.699382 9.771937 5.778071 7.315188 40 H 4.911495 7.319245 7.985810 3.600239 5.480267 41 H 6.564639 4.511350 2.593063 2.236708 3.702409 42 H 8.854140 4.505729 2.586262 5.975898 6.082617 43 H 7.323766 2.552230 4.506329 5.753573 5.442463 44 H 4.157466 2.306814 6.090335 3.354826 2.077632 45 H 3.481529 3.826028 6.745259 2.735478 2.035653 46 H 4.211265 4.651135 5.515675 2.569161 5.112911 47 H 3.483163 4.396327 6.601533 3.912429 5.936566 48 H 4.615687 3.492193 4.898570 3.310917 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340951 6.321049 0.000000 9 N 8.993307 11.022456 7.623168 0.000000 10 C 1.320533 1.357555 5.615741 9.702972 0.000000 11 C 2.204909 1.317445 5.583157 11.157956 2.082320 12 C 2.418122 3.593573 3.333818 9.964107 3.456342 13 C 3.285337 4.348503 2.954339 9.976359 4.247250 14 C 4.581774 5.849127 2.474951 10.037631 5.682157 15 C 5.693207 6.839944 3.174219 10.358639 6.702280 16 C 4.650544 6.370738 1.302456 8.884081 5.912356 17 C 5.929092 7.971747 2.304212 7.761578 7.247756 18 C 5.119836 7.256056 1.376536 6.859498 6.414668 19 C 8.059090 10.156001 6.478418 1.161681 8.859251 20 C 5.473972 7.709485 2.456998 5.391649 6.673745 21 C 6.385307 8.648235 3.727503 4.830126 7.546611 22 C 7.093661 9.338973 4.870023 3.507948 8.134686 23 C 7.006554 9.182984 5.080943 2.591387 7.935502 24 C 6.179685 8.297548 4.239231 3.512035 7.101421 25 C 5.359486 7.519670 2.858688 4.834258 6.427767 26 C 4.036584 4.305299 4.417424 11.320621 4.632348 27 C 4.396468 4.328274 5.191058 11.506949 4.711965 28 C 5.485409 4.904431 6.542944 12.825831 5.567686 29 C 6.184084 5.421986 7.205718 13.902169 6.274217 30 C 5.934268 5.399188 6.674549 13.757637 6.213868 31 C 4.929879 4.865876 5.341757 12.530829 5.446224 32 H 2.098706 2.148565 6.224010 9.357268 1.081328 33 H 3.232982 2.146807 6.088805 12.119025 3.143459 34 H 3.106945 4.826339 1.961941 8.135975 4.195028 35 H 5.080124 6.129907 3.319105 10.934098 6.133263 36 H 6.794892 8.868314 3.346603 7.716490 8.101840 37 H 6.768197 9.004319 4.069458 5.634597 7.966484 38 H 7.929002 10.162291 5.831148 3.484722 8.942202 39 H 6.435934 8.413607 4.879569 3.492872 7.219971 40 H 4.950878 6.986098 2.505178 5.651431 5.987466 41 H 4.163711 4.335489 4.943162 10.708596 4.467757 42 H 7.129581 6.142011 8.281594 14.906471 7.096980 43 H 6.733338 6.106699 7.428066 14.660753 7.000881 44 H 3.250878 3.984206 4.059848 10.900733 4.122420 45 H 2.487658 4.185904 2.716067 9.138235 3.728529 46 H 5.559359 6.814838 2.986335 9.628155 6.538361 47 H 6.593627 7.846259 3.479753 10.549798 7.670556 48 H 6.047743 6.848021 4.177153 11.314939 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547608 1.562549 0.000000 15 C 5.821608 3.911770 2.549807 1.531563 0.000000 16 C 5.411928 2.954074 2.511769 1.501186 2.480221 17 C 7.171023 4.752179 4.800035 3.910667 4.681099 18 C 6.593314 4.336873 4.250168 3.666145 4.352802 19 C 10.202788 8.888157 8.893336 8.907451 9.258998 20 C 7.271322 5.300897 5.255674 4.925311 5.481086 21 C 8.272325 6.345567 6.501998 6.139201 6.773108 22 C 9.127256 7.416866 7.563704 7.334290 7.885267 23 C 9.096412 7.600752 7.594310 7.530714 7.930759 24 C 8.191765 6.751610 6.558817 6.582099 6.864922 25 C 7.234108 5.558567 5.305971 5.221483 5.556754 26 C 3.230169 2.504412 1.521249 2.531926 2.999772 27 C 3.569427 3.558454 2.528498 3.625196 3.677367 28 C 4.230523 4.694246 3.802969 4.775322 4.685267 29 C 4.586156 5.051946 4.343663 5.125005 5.128701 30 C 4.320983 4.372155 3.842950 4.418887 4.665596 31 C 3.655459 3.097690 2.557468 3.116085 3.629440 32 H 3.125898 4.441733 5.175450 6.581344 7.545500 33 H 1.081481 2.862225 3.513116 4.834740 5.836066 34 H 4.224104 2.612095 1.920590 2.522135 3.114208 35 H 4.919235 2.756661 2.168322 1.093923 2.157348 36 H 8.097519 5.711077 5.859854 4.948265 5.682668 37 H 8.542750 6.506215 6.797155 6.307358 7.053591 38 H 9.975636 8.282292 8.528559 8.268696 8.867395 39 H 8.417523 7.205639 6.898351 7.057242 7.205222 40 H 6.667121 5.065696 4.582033 4.589949 4.777639 41 H 3.818489 3.793145 2.718168 3.868245 3.826076 42 H 5.414347 6.097515 5.427263 6.178233 6.098909 43 H 5.003253 5.053276 4.690700 5.090460 5.379726 44 H 2.758365 1.091994 2.186480 2.829827 4.238527 45 H 3.312802 1.091704 2.178380 2.733832 4.167887 46 H 5.954832 4.192832 2.758014 2.160460 1.092078 47 H 6.793761 4.714334 3.506118 2.173487 1.093150 48 H 5.798510 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453571 2.421994 25 C 4.147835 3.761053 2.481840 3.719790 1.400701 26 C 3.852795 6.226897 5.739581 10.265874 6.742931 27 C 4.873267 7.233878 6.554315 10.517458 7.367861 28 C 6.129252 8.526842 7.908903 11.857000 8.750577 29 C 6.570029 8.971562 8.541870 12.893611 9.534153 30 C 5.856053 8.187006 7.939918 12.698223 9.067045 31 C 4.508418 6.820099 6.580715 11.450629 7.731522 32 H 6.688316 7.830237 6.908317 8.609358 6.949229 33 H 5.700579 7.607694 7.159495 11.135433 7.986561 34 H 2.483601 4.219909 3.197894 7.076827 3.786502 35 H 2.118833 4.259067 4.327727 9.790430 5.694043 36 H 3.491324 1.080409 2.211997 6.608840 2.937748 37 H 4.827946 2.745139 2.728079 4.583871 2.160437 38 H 6.864515 5.076598 4.648538 2.669478 3.407052 39 H 6.172373 5.881475 4.629477 2.673093 3.406299 40 H 3.761166 4.026023 2.677764 4.596303 2.148630 41 H 4.897255 7.141837 6.286033 9.762350 6.913258 42 H 7.636813 10.040789 9.621038 13.913829 10.607294 43 H 6.494981 8.736937 8.632565 13.583270 9.834331 44 H 3.382129 5.117598 4.973203 9.809821 6.076312 45 H 2.537409 3.880349 3.478098 8.047424 4.408007 46 H 2.758995 4.803005 4.190970 8.565591 5.084140 47 H 2.698369 4.505258 4.412778 9.441876 5.596095 48 H 3.433132 5.713484 5.405731 10.231511 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050685 9.006032 7.897745 6.689876 27 C 8.695212 9.599925 9.356596 8.136452 7.054973 28 C 10.079025 10.984785 10.719861 9.480504 8.422930 29 C 10.824659 11.830409 11.693703 10.510584 9.371498 30 C 10.292295 11.397808 11.423676 10.334736 9.106938 31 C 8.933770 10.062863 10.147776 9.108598 7.848824 32 H 7.726418 8.140415 7.832501 7.055587 6.582482 33 H 9.019319 9.958281 9.980339 9.054454 8.016786 34 H 5.113311 5.994106 5.829341 4.705889 3.525515 35 H 6.797085 8.064156 8.390533 7.529037 6.155325 36 H 2.933259 4.254302 5.276103 5.284497 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048282 8.672598 7.399979 6.420439 42 H 11.903659 12.898410 12.733813 11.531287 10.414146 43 H 11.011563 12.169542 12.280096 11.238603 9.978212 44 H 7.040244 8.188954 8.494817 7.714698 6.486231 45 H 5.352208 6.446487 6.739389 6.015281 4.828174 46 H 6.441303 7.424580 7.300435 6.139736 4.911873 47 H 6.796928 7.949378 8.099238 7.128078 5.817972 48 H 7.831940 8.930476 8.926183 7.808730 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560071 6.390672 7.185708 7.225732 33 H 3.025408 3.438835 3.827275 3.878890 3.505786 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031457 4.988177 5.038059 4.081650 36 H 7.280636 8.309340 9.596967 10.010465 9.180829 37 H 8.314898 9.137464 10.505993 11.136365 10.479783 38 H 10.029711 10.623280 12.008916 12.824318 12.346044 39 H 8.121704 8.175736 9.467928 10.592334 10.558347 40 H 5.868458 6.119171 7.467280 8.466218 8.293089 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715345 3.948758 4.877119 4.928626 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322213 3.670067 4.771206 5.480181 5.254124 47 H 4.008765 4.737804 5.665787 5.992545 5.434384 48 H 2.662391 3.192073 3.949802 4.272448 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822234 4.808068 0.000000 35 H 2.807475 7.106731 4.793401 3.518988 0.000000 36 H 7.816813 8.631837 8.543864 5.258362 5.204848 37 H 9.100178 8.215360 9.227714 5.649257 6.812175 38 H 10.996801 8.904225 10.812699 7.019758 8.936636 39 H 9.407903 7.081202 9.301167 4.984535 8.066287 40 H 7.091788 6.215269 7.405716 2.731326 5.606513 41 H 3.368342 5.172688 3.973069 3.164632 4.516600 42 H 3.389503 7.965425 4.643317 6.927122 6.047155 43 H 2.133472 8.032124 4.069589 6.551268 4.550154 44 H 2.775165 5.156292 2.734510 3.611917 2.594812 45 H 4.087952 4.572746 3.812815 2.518245 3.038811 46 H 4.258875 7.272831 6.122213 2.676371 3.059560 47 H 4.440080 8.507063 6.783143 3.933833 2.523645 48 H 3.086975 7.800564 5.644995 3.769890 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812495 10.093444 7.335954 5.439482 42 H 11.075726 12.220306 13.896826 11.572391 9.489732 43 H 9.680617 11.114268 13.085597 11.515853 9.207508 44 H 6.009830 7.058656 8.999942 8.225977 6.039469 45 H 4.786958 5.462728 7.270662 6.585708 4.512074 46 H 5.816198 6.879732 8.452528 6.364846 4.026450 47 H 5.399147 6.987034 8.883125 7.543839 5.152051 48 H 6.713362 8.115236 9.923419 8.071550 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925580 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505809 6.443049 6.090448 4.754890 4.373845 47 H 4.904108 6.914495 6.016785 4.936838 4.823159 48 H 3.546359 5.176244 4.590448 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088042058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713888170 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000014 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000826 -0.000000547 2 9 0.000000014 -0.000000345 -0.000000353 3 9 0.000000833 0.000000825 0.000000382 4 8 0.000000252 0.000000275 0.000000160 5 7 -0.000000191 0.000000212 0.000000494 6 7 -0.000000816 0.000000543 0.000000347 7 7 -0.000000597 0.000000854 0.000000692 8 7 0.000000170 -0.000000387 -0.000000311 9 7 -0.000000227 0.000000297 0.000000280 10 6 -0.000000807 0.000000282 0.000000749 11 6 -0.000000827 0.000000195 0.000000480 12 6 -0.000000200 -0.000000087 0.000000132 13 6 -0.000000029 -0.000000080 -0.000000107 14 6 0.000000176 -0.000000197 -0.000000300 15 6 0.000000625 -0.000000118 -0.000000476 16 6 -0.000000041 -0.000000437 -0.000000408 17 6 -0.000000338 -0.000000807 -0.000000474 18 6 -0.000000154 -0.000000302 -0.000000138 19 6 -0.000000272 0.000000224 0.000000155 20 6 -0.000000073 -0.000000271 -0.000000210 21 6 -0.000000425 -0.000000543 -0.000000147 22 6 -0.000000276 -0.000000269 -0.000000135 23 6 -0.000000113 -0.000000034 0.000000058 24 6 0.000000034 0.000000140 0.000000265 25 6 0.000000168 0.000000142 0.000000009 26 6 0.000000228 0.000000144 -0.000000046 27 6 0.000000353 0.000000472 0.000000309 28 6 0.000000605 0.000000531 0.000000267 29 6 0.000000396 0.000000443 0.000000154 30 6 0.000000188 0.000000085 0.000000062 31 6 0.000000130 -0.000000076 -0.000000108 32 1 -0.000000809 0.000000815 0.000000878 33 1 -0.000000505 0.000000322 0.000000348 34 1 0.000000115 0.000000129 0.000000019 35 1 0.000000244 -0.000000544 -0.000000453 36 1 -0.000000224 -0.000000910 -0.000000792 37 1 -0.000000458 -0.000000661 -0.000000371 38 1 -0.000000544 -0.000000380 -0.000000148 39 1 0.000000184 0.000000419 0.000000245 40 1 0.000000254 0.000000123 -0.000000009 41 1 0.000000542 0.000000566 0.000000317 42 1 0.000000594 0.000000493 0.000000137 43 1 0.000000233 -0.000000100 -0.000000131 44 1 -0.000000429 -0.000000223 -0.000000048 45 1 -0.000000511 -0.000000234 -0.000000055 46 1 0.000000864 -0.000000086 -0.000000261 47 1 0.000000810 -0.000000430 -0.000000587 48 1 0.000000790 -0.000000185 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000910 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000053 Search for a local minimum. Step number 157 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 131 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 149 150 151 152 153 154 155 157 DE= 4.87D-11 DEPred=-1.24D-12 R=-3.92D+01 Trust test=-3.92D+01 RLast= 3.09D-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 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00130 0.00240 0.00318 0.00370 0.00499 Eigenvalues --- 0.00602 0.00885 0.01068 0.01246 0.01451 Eigenvalues --- 0.01646 0.01731 0.01822 0.01881 0.01901 Eigenvalues --- 0.02052 0.02068 0.02113 0.02125 0.02147 Eigenvalues --- 0.02164 0.02200 0.02217 0.02225 0.02249 Eigenvalues --- 0.02259 0.02297 0.02325 0.02383 0.02458 Eigenvalues --- 0.02729 0.03386 0.03526 0.04372 0.04584 Eigenvalues --- 0.04699 0.04848 0.05059 0.05294 0.05454 Eigenvalues --- 0.05590 0.05704 0.05960 0.06361 0.06642 Eigenvalues --- 0.07411 0.07811 0.08292 0.09254 0.10537 Eigenvalues --- 0.11569 0.12301 0.12804 0.13535 0.14301 Eigenvalues --- 0.14544 0.14948 0.15056 0.15236 0.15486 Eigenvalues --- 0.15701 0.15761 0.15918 0.16311 0.16855 Eigenvalues --- 0.17494 0.18386 0.18490 0.19593 0.19994 Eigenvalues --- 0.20773 0.21552 0.21775 0.21979 0.22252 Eigenvalues --- 0.22438 0.22887 0.22972 0.23493 0.23816 Eigenvalues --- 0.24269 0.24934 0.25454 0.25856 0.26716 Eigenvalues --- 0.27533 0.28833 0.29096 0.29769 0.30516 Eigenvalues --- 0.31178 0.31987 0.33261 0.33394 0.33662 Eigenvalues --- 0.33727 0.34309 0.34611 0.34905 0.35094 Eigenvalues --- 0.35235 0.35309 0.35503 0.35588 0.35785 Eigenvalues --- 0.35924 0.36342 0.36495 0.36841 0.37100 Eigenvalues --- 0.37837 0.38539 0.39220 0.39471 0.41235 Eigenvalues --- 0.42539 0.43109 0.43699 0.44756 0.45063 Eigenvalues --- 0.45934 0.46380 0.46765 0.47680 0.48028 Eigenvalues --- 0.48230 0.48548 0.50231 0.51522 0.52864 Eigenvalues --- 0.53135 0.53583 0.55388 0.56230 0.57970 Eigenvalues --- 0.63183 0.70910 1.24928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.44720059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29952222D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -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 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.278485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932654 6.655190 2 9 0 -2.048454 10.786325 2.831784 3 9 0 2.369584 9.510061 -0.033306 4 8 0 1.063260 8.401863 4.432470 5 7 0 1.116162 11.122831 5.115049 6 7 0 2.082067 10.826788 6.007277 7 7 0 2.796599 12.409258 4.554798 8 7 0 -0.504009 7.371632 6.474175 9 7 0 3.790336 4.335400 11.992561 10 6 0 3.063915 11.625415 5.630478 11 6 0 1.562598 12.059147 4.254259 12 6 0 -0.124543 10.393504 5.118204 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305738 4.350767 15 6 0 -1.345550 7.084254 3.427066 16 6 0 -1.491308 7.859258 5.778580 17 6 0 -2.204455 7.262023 8.025259 18 6 0 -0.879870 7.033828 7.754591 19 6 0 3.001855 4.797998 11.275760 20 6 0 0.115776 6.469316 8.673841 21 6 0 -0.119571 6.404952 10.053564 22 6 0 0.820873 5.856408 10.908801 23 6 0 2.028329 5.364749 10.395357 24 6 0 2.278113 5.434454 9.019407 25 6 0 1.328999 5.981843 8.171423 26 6 0 0.036605 9.654007 2.730893 27 6 0 1.163761 9.344266 1.971467 28 6 0 1.277955 9.821955 0.674978 29 6 0 0.301311 10.612545 0.089008 30 6 0 -0.827806 10.929823 0.836438 31 6 0 -0.939404 10.449646 2.130137 32 1 0 4.007951 11.647164 6.157350 33 1 0 0.960229 12.445486 3.443398 34 1 0 0.944308 8.018627 5.319621 35 1 0 -2.230678 8.930542 4.106713 36 1 0 -2.751816 7.052558 8.932895 37 1 0 -1.038894 6.806121 10.468497 38 1 0 0.634300 5.812723 11.976570 39 1 0 3.215043 5.056901 8.623790 40 1 0 1.516984 6.032257 7.104698 41 1 0 1.949470 8.739795 2.406811 42 1 0 0.429795 10.968732 -0.926753 43 1 0 -1.624430 11.544375 0.431901 44 1 0 -0.941868 11.060915 4.837145 45 1 0 -0.279910 10.058416 6.145529 46 1 0 -0.449794 6.490514 3.621304 47 1 0 -2.227589 6.459939 3.592033 48 1 0 -1.333198 7.398122 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862880 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422772 3.916801 5.538741 2.805776 0.000000 6 N 5.875160 5.210240 6.189109 3.065656 1.347844 7 N 7.611282 5.392331 5.444114 4.367910 2.189211 8 N 2.554530 5.226131 7.428170 2.772412 4.306236 9 N 9.348538 12.634308 13.168794 9.007111 10.025997 10 C 7.164596 5.888386 6.085661 3.978584 2.076536 11 C 6.596576 4.084509 5.052948 3.695514 1.347943 12 C 4.077573 3.013878 5.791303 2.418210 1.439193 13 C 4.024879 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433078 3.831969 15 C 3.720676 3.814939 5.626805 2.923918 5.021894 16 C 1.737435 4.190673 7.170053 2.938069 4.229667 17 C 1.715597 6.278314 9.534987 4.988520 5.865293 18 C 2.543125 6.299274 8.794431 4.084576 5.260349 19 C 8.189820 11.518091 12.267774 7.973495 9.028494 20 C 3.982412 7.579584 9.494218 4.756227 5.943145 21 C 4.703172 8.664360 10.843548 6.081401 6.940774 22 C 6.076482 9.888141 11.639475 6.962827 7.835175 23 C 6.764798 10.159787 11.227514 6.761024 7.865698 24 C 6.291201 9.254641 9.928270 5.596550 6.996555 25 C 4.975423 7.937379 8.991591 4.461714 5.984688 26 C 5.246048 2.374825 3.619987 2.348882 3.001181 27 C 6.417182 3.624639 2.345338 2.637188 3.612156 28 C 7.585798 4.080052 1.338132 4.022623 4.629545 29 C 7.818350 3.615856 2.346953 4.932884 5.117174 30 C 6.893055 2.343497 3.604925 4.785202 4.703486 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937946 6.962792 6.750975 4.709394 3.118294 33 H 6.803111 3.489851 4.763451 4.164104 2.137323 34 H 4.155320 4.775574 5.736690 0.973682 3.115681 35 H 2.840152 2.258889 6.215948 3.351961 4.126040 36 H 2.453374 7.187439 10.614180 6.052211 6.790017 37 H 4.428950 8.670676 11.367360 6.587797 7.206778 38 H 6.778183 10.749930 12.685371 7.987559 8.689644 39 H 7.116375 9.699383 9.771936 5.778071 7.315195 40 H 4.911494 7.319242 7.985809 3.600237 5.480265 41 H 6.564641 4.511351 2.593063 2.236708 3.702407 42 H 8.854141 4.505729 2.586262 5.975898 6.082616 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157459 2.306817 6.090333 3.354826 2.077632 45 H 3.481520 3.826030 6.745258 2.735478 2.035654 46 H 4.211270 4.651134 5.515680 2.569159 5.112911 47 H 3.483169 4.396326 6.601541 3.912428 5.936566 48 H 4.615690 3.492192 4.898578 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321052 0.000000 9 N 8.993327 11.022478 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702995 0.000000 11 C 2.204910 1.317445 5.583161 11.157975 2.082320 12 C 2.418122 3.593573 3.333821 9.964120 3.456341 13 C 3.285338 4.348504 2.954341 9.976365 4.247251 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693207 6.839945 3.174216 10.358631 6.702280 16 C 4.650542 6.370737 1.302456 8.884081 5.912354 17 C 5.929087 7.971742 2.304212 7.761580 7.247751 18 C 5.119836 7.256056 1.376535 6.859499 6.414668 19 C 8.059109 10.156020 6.478418 1.161681 8.859271 20 C 5.473977 7.709490 2.456998 5.391650 6.673750 21 C 6.385318 8.648246 3.727505 4.830127 7.546622 22 C 7.093675 9.338988 4.870024 3.507949 8.134702 23 C 7.006568 9.182999 5.080943 2.591388 7.935518 24 C 6.179695 8.297557 4.239230 3.512034 7.101431 25 C 5.359490 7.519674 2.858686 4.834258 6.427771 26 C 4.036586 4.305300 4.417427 11.320626 4.632349 27 C 4.396467 4.328272 5.191061 11.506953 4.711963 28 C 5.485408 4.904429 6.542947 12.825834 5.567684 29 C 6.184084 5.421985 7.205721 13.902174 6.274216 30 C 5.934269 5.399190 6.674552 13.757643 6.213869 31 C 4.929881 4.865879 5.341760 12.530836 5.446226 32 H 2.098706 2.148565 6.224012 9.357294 1.081327 33 H 3.232983 2.146807 6.088809 12.119043 3.143459 34 H 3.106949 4.826342 1.961943 8.135980 4.195031 35 H 5.080124 6.129907 3.319106 10.934100 6.133263 36 H 6.794886 8.868308 3.346603 7.716493 8.101834 37 H 6.768208 9.004331 4.069461 5.634598 7.966496 38 H 7.929019 10.162308 5.831149 3.484724 8.942220 39 H 6.435944 8.413616 4.879566 3.492871 7.219981 40 H 4.950877 6.986097 2.505174 5.651430 5.987465 41 H 4.163709 4.335485 4.943165 10.708599 4.467754 42 H 7.129581 6.142010 8.281597 14.906475 7.096979 43 H 6.733340 6.106702 7.428069 14.660760 7.000883 44 H 3.250878 3.984205 4.059852 10.900747 4.122419 45 H 2.487659 4.185904 2.716070 9.138250 3.728530 46 H 5.559358 6.814838 2.986332 9.628145 6.538359 47 H 6.593627 7.846260 3.479749 10.549784 7.670556 48 H 6.047745 6.848024 4.177152 11.314932 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511769 1.501186 2.480221 17 C 7.171020 4.752176 4.800035 3.910668 4.681100 18 C 6.593315 4.336874 4.250170 3.666146 4.352801 19 C 10.202804 8.888169 8.893342 8.907451 9.258990 20 C 7.271328 5.300902 5.255677 4.925311 5.481083 21 C 8.272336 6.345577 6.502004 6.139204 6.773105 22 C 9.127270 7.416877 7.563710 7.334291 7.885262 23 C 9.096425 7.600761 7.594315 7.530714 7.930753 24 C 8.191773 6.751616 6.558819 6.582097 6.864914 25 C 7.234111 5.558569 5.305972 5.221481 5.556748 26 C 3.230170 2.504412 1.521249 2.531927 2.999773 27 C 3.569425 3.558453 2.528498 3.625198 3.677372 28 C 4.230521 4.694244 3.802969 4.775325 4.685272 29 C 4.586156 5.051945 4.343663 5.125008 5.128706 30 C 4.320985 4.372155 3.842951 4.418889 4.665599 31 C 3.655461 3.097691 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862225 3.513117 4.834740 5.836068 34 H 4.224107 2.612097 1.920590 2.522133 3.114204 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097514 5.711072 5.859853 4.948265 5.682670 37 H 8.542762 6.506227 6.797163 6.307362 7.053591 38 H 9.975652 8.282305 8.528567 8.268699 8.867391 39 H 8.417530 7.205643 6.898352 7.057238 7.205214 40 H 6.667120 5.065693 4.582030 4.589945 4.777633 41 H 3.818486 3.793143 2.718168 3.868247 3.826081 42 H 5.414346 6.097515 5.427263 6.178236 6.098914 43 H 5.003255 5.053277 4.690700 5.090461 5.379727 44 H 2.758364 1.091995 2.186480 2.829826 4.238527 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954832 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714333 3.506118 2.173487 1.093150 48 H 5.798513 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032380 2.501763 3.717441 1.401131 22 C 5.973003 4.409442 3.771987 2.451851 2.422368 23 C 6.318627 5.208980 4.268148 1.429710 2.800276 24 C 5.530928 4.941837 3.759071 2.453571 2.421994 25 C 4.147833 3.761053 2.481839 3.719791 1.400701 26 C 3.852796 6.226897 5.739583 10.265880 6.742934 27 C 4.873269 7.233879 6.554317 10.517462 7.367864 28 C 6.129254 8.526844 7.908905 11.857004 8.750580 29 C 6.570031 8.971563 8.541872 12.893616 9.534156 30 C 5.856054 8.187006 7.939920 12.698230 9.067048 31 C 4.508419 6.820099 6.580717 11.450636 7.731525 32 H 6.688314 7.830232 6.908316 8.609380 6.949234 33 H 5.700578 7.607691 7.159496 11.135448 7.986566 34 H 2.483600 4.219910 3.197896 7.076832 3.786505 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608842 2.937748 37 H 4.827949 2.745139 2.728080 4.583872 2.160438 38 H 6.864517 5.076599 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761162 4.026023 2.677763 4.596303 2.148630 41 H 4.897257 7.141839 6.286036 9.762353 6.913261 42 H 7.636816 10.040791 9.621041 13.913834 10.607297 43 H 6.494982 8.736937 8.632566 13.583277 9.834334 44 H 3.382128 5.117595 4.973205 9.809834 6.076317 45 H 2.537406 3.880345 3.478098 8.047438 4.408012 46 H 2.758995 4.803008 4.190969 8.565582 5.084137 47 H 2.698368 4.505259 4.412775 9.441864 5.596089 48 H 3.433132 5.713485 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012631 9.050692 9.006037 7.897746 6.689876 27 C 8.695217 9.599931 9.356599 8.136453 7.054974 28 C 10.079031 10.984790 10.719865 9.480505 8.422930 29 C 10.824665 11.830415 11.693707 10.510585 9.371499 30 C 10.292301 11.397815 11.423681 10.334737 9.106939 31 C 8.933776 10.062870 10.147781 9.108600 7.848825 32 H 7.726429 8.140430 7.832518 7.055599 6.582487 33 H 9.019330 9.958294 9.980351 9.054461 8.016788 34 H 5.113317 5.994111 5.829345 4.705890 3.525515 35 H 6.797089 8.064160 8.390534 7.529036 6.155323 36 H 2.933259 4.254303 5.276105 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258647 9.048287 8.672602 7.399980 6.420439 42 H 11.903665 12.898416 12.733817 11.531288 10.414146 43 H 11.011570 12.169549 12.280101 11.238605 9.978212 44 H 7.040255 8.188966 8.494828 7.714704 6.486234 45 H 5.352219 6.446500 6.739400 6.015288 4.828176 46 H 6.441300 7.424574 7.300427 6.139727 4.911867 47 H 6.796922 7.949369 8.099228 7.128068 5.817964 48 H 7.831938 8.930473 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560069 6.390670 7.185707 7.225734 33 H 3.025409 3.438833 3.827272 3.878888 3.505787 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081650 36 H 7.280636 8.309341 9.596968 10.010466 9.180828 37 H 8.314906 9.137471 10.506001 11.136373 10.479792 38 H 10.029718 10.623286 12.008922 12.824325 12.346053 39 H 8.121705 8.175736 9.467927 10.592333 10.558347 40 H 5.868455 6.119169 7.467278 8.466216 8.293086 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877117 4.928624 4.004479 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322214 3.670071 4.771211 5.480184 5.254126 47 H 4.008767 4.737809 5.665793 5.992551 5.434387 48 H 2.662393 3.192079 3.949809 4.272454 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822237 4.808070 0.000000 35 H 2.807475 7.106731 4.793402 3.518987 0.000000 36 H 7.816812 8.631831 8.543859 5.258362 5.204848 37 H 9.100187 8.215371 9.227727 5.649264 6.812181 38 H 10.996810 8.904243 10.812715 7.019765 8.936641 39 H 9.407903 7.081214 9.301173 4.984535 8.066285 40 H 7.091785 6.215269 7.405714 2.731323 5.606509 41 H 3.368342 5.172685 3.973066 3.164632 4.516601 42 H 3.389504 7.965424 4.643316 6.927122 6.047157 43 H 2.133472 8.032126 4.069592 6.551269 4.550154 44 H 2.775166 5.156291 2.734509 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518248 3.038809 46 H 4.258875 7.272830 6.122214 2.676365 3.059560 47 H 4.440082 8.507062 6.783145 3.933828 2.523646 48 H 3.086976 7.800565 5.644998 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299333 4.955672 4.297981 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218189 8.812502 10.093449 7.335953 5.439481 42 H 11.075727 12.220315 13.896834 11.572390 9.489729 43 H 9.680616 11.114278 13.085606 11.515853 9.207505 44 H 6.009826 7.058669 8.999957 8.225981 6.039466 45 H 4.786952 5.462740 7.270676 6.585714 4.512072 46 H 5.816201 6.879731 8.452522 6.364836 4.026444 47 H 5.399149 6.987030 8.883116 7.543827 5.152043 48 H 6.713363 8.115236 9.923416 8.071542 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925578 4.483949 0.000000 45 H 4.548286 7.165858 6.054862 1.776249 0.000000 46 H 3.505813 6.443053 6.090449 4.754889 4.373842 47 H 4.904113 6.914502 6.016788 4.936838 4.823156 48 H 3.546365 5.176250 4.590451 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084176475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710022666 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000013 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000871 -0.000000661 2 9 -0.000000054 -0.000000359 -0.000000241 3 9 0.000000737 0.000000852 0.000000437 4 8 0.000000214 0.000000223 0.000000127 5 7 -0.000000538 0.000000245 0.000000214 6 7 -0.000000597 0.000000295 0.000000509 7 7 -0.000000784 0.000000588 0.000000634 8 7 0.000000149 -0.000000244 -0.000000314 9 7 -0.000000115 0.000000276 0.000000423 10 6 -0.000000694 0.000000648 0.000000775 11 6 -0.000000535 0.000000377 0.000000509 12 6 -0.000000406 -0.000000049 0.000000015 13 6 0.000000058 -0.000000011 -0.000000015 14 6 0.000000232 -0.000000316 -0.000000277 15 6 0.000000685 -0.000000265 -0.000000386 16 6 -0.000000075 -0.000000357 -0.000000439 17 6 -0.000000134 -0.000000723 -0.000000603 18 6 -0.000000153 -0.000000493 -0.000000192 19 6 -0.000000561 0.000000366 -0.000000148 20 6 -0.000000110 -0.000000284 -0.000000159 21 6 -0.000000246 -0.000000434 -0.000000187 22 6 -0.000000217 -0.000000347 -0.000000165 23 6 -0.000000113 -0.000000002 0.000000202 24 6 0.000000070 0.000000150 0.000000277 25 6 0.000000137 -0.000000052 0.000000049 26 6 0.000000266 0.000000159 0.000000015 27 6 0.000000420 0.000000436 0.000000186 28 6 0.000000568 0.000000524 0.000000292 29 6 0.000000523 0.000000365 0.000000117 30 6 0.000000261 0.000000086 -0.000000031 31 6 0.000000175 -0.000000058 -0.000000051 32 1 -0.000000813 0.000000765 0.000000874 33 1 -0.000000505 0.000000267 0.000000419 34 1 0.000000144 0.000000166 0.000000094 35 1 0.000000155 -0.000000478 -0.000000416 36 1 -0.000000273 -0.000000948 -0.000000641 37 1 -0.000000503 -0.000000670 -0.000000385 38 1 -0.000000549 -0.000000393 -0.000000235 39 1 0.000000160 0.000000448 0.000000269 40 1 0.000000263 0.000000159 -0.000000002 41 1 0.000000478 0.000000590 0.000000293 42 1 0.000000579 0.000000482 0.000000191 43 1 0.000000206 -0.000000072 -0.000000125 44 1 -0.000000456 -0.000000243 -0.000000034 45 1 -0.000000464 -0.000000205 0.000000057 46 1 0.000000749 -0.000000033 -0.000000304 47 1 0.000000837 -0.000000409 -0.000000607 48 1 0.000000803 -0.000000153 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000948 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000042 Search for a local minimum. Step number 158 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 61 63 64 65 66 67 68 69 71 72 73 74 75 76 78 79 80 81 82 83 84 85 87 88 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 157 158 DE= -7.28D-11 DEPred=-3.28D-12 R= 2.22D+01 Trust test= 2.22D+01 RLast= 2.71D-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= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00102 0.00258 0.00300 0.00369 0.00433 Eigenvalues --- 0.00695 0.00825 0.01095 0.01348 0.01459 Eigenvalues --- 0.01646 0.01731 0.01822 0.01909 0.01910 Eigenvalues --- 0.02037 0.02061 0.02130 0.02148 0.02158 Eigenvalues --- 0.02167 0.02202 0.02225 0.02240 0.02258 Eigenvalues --- 0.02261 0.02328 0.02348 0.02473 0.02520 Eigenvalues --- 0.02717 0.03284 0.03519 0.04337 0.04511 Eigenvalues --- 0.04688 0.04854 0.05088 0.05263 0.05475 Eigenvalues --- 0.05530 0.05670 0.05956 0.06431 0.06829 Eigenvalues --- 0.07350 0.07730 0.07849 0.09227 0.10919 Eigenvalues --- 0.11621 0.12337 0.13263 0.13882 0.14282 Eigenvalues --- 0.14660 0.15057 0.15199 0.15301 0.15420 Eigenvalues --- 0.15727 0.15824 0.15917 0.16365 0.16944 Eigenvalues --- 0.17724 0.17992 0.18513 0.19339 0.20275 Eigenvalues --- 0.20718 0.21301 0.21678 0.21982 0.22039 Eigenvalues --- 0.22441 0.22628 0.22904 0.23410 0.23850 Eigenvalues --- 0.24472 0.24709 0.24996 0.25586 0.26544 Eigenvalues --- 0.27475 0.28190 0.28781 0.29902 0.30353 Eigenvalues --- 0.30968 0.32411 0.33043 0.33122 0.33706 Eigenvalues --- 0.33985 0.34316 0.34422 0.34665 0.34790 Eigenvalues --- 0.35284 0.35323 0.35432 0.35632 0.35781 Eigenvalues --- 0.35918 0.36210 0.36517 0.36692 0.37298 Eigenvalues --- 0.37822 0.38393 0.39313 0.40520 0.40866 Eigenvalues --- 0.42524 0.42701 0.43229 0.43744 0.45228 Eigenvalues --- 0.46202 0.46472 0.46869 0.47502 0.47813 Eigenvalues --- 0.48282 0.48668 0.49057 0.51537 0.51655 Eigenvalues --- 0.52645 0.53510 0.53992 0.54906 0.57217 Eigenvalues --- 0.58318 0.63935 1.24180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.53088511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01790558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.953299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932653 6.655188 2 9 0 -2.048456 10.786323 2.831784 3 9 0 2.369586 9.510067 -0.033304 4 8 0 1.063261 8.401864 4.432470 5 7 0 1.116159 11.122831 5.115052 6 7 0 2.082064 10.826789 6.007279 7 7 0 2.796594 12.409260 4.554801 8 7 0 -0.504009 7.371628 6.474172 9 7 0 3.790333 4.335401 11.992562 10 6 0 3.063911 11.625418 5.630482 11 6 0 1.562593 12.059148 4.254263 12 6 0 -0.124545 10.393502 5.118206 13 6 0 -0.076255 9.167877 4.167953 14 6 0 -1.366545 8.305734 4.350765 15 6 0 -1.345544 7.084251 3.427063 16 6 0 -1.491308 7.859255 5.778577 17 6 0 -2.204453 7.262023 8.025258 18 6 0 -0.879870 7.033827 7.754589 19 6 0 3.001854 4.797999 11.275760 20 6 0 0.115777 6.469315 8.673839 21 6 0 -0.119562 6.404971 10.053564 22 6 0 0.820882 5.856428 10.908802 23 6 0 2.028329 5.364749 10.395356 24 6 0 2.278105 5.434434 9.019404 25 6 0 1.328992 5.981823 8.171419 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163761 9.344268 1.971467 28 6 0 1.277956 9.821959 0.674979 29 6 0 0.301312 10.612550 0.089010 30 6 0 -0.827806 10.929826 0.836440 31 6 0 -0.939404 10.449647 2.130139 32 1 0 4.007946 11.647167 6.157353 33 1 0 0.960224 12.445486 3.443401 34 1 0 0.944308 8.018626 5.319620 35 1 0 -2.230677 8.930537 4.106709 36 1 0 -2.751814 7.052559 8.932894 37 1 0 -1.038878 6.806156 10.468497 38 1 0 0.634315 5.812758 11.976573 39 1 0 3.215028 5.056867 8.623785 40 1 0 1.516970 6.032223 7.104692 41 1 0 1.949471 8.739798 2.406811 42 1 0 0.429796 10.968738 -0.926751 43 1 0 -1.624430 11.544377 0.431903 44 1 0 -0.941872 11.060911 4.837149 45 1 0 -0.279911 10.058411 6.145530 46 1 0 -0.449789 6.490510 3.621305 47 1 0 -2.227584 6.459936 3.592026 48 1 0 -1.333187 7.398119 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422768 3.916801 5.538742 2.805776 0.000000 6 N 5.875157 5.210240 6.189110 3.065656 1.347844 7 N 7.611278 5.392330 5.444113 4.367910 2.189211 8 N 2.554529 5.226130 7.428170 2.772412 4.306237 9 N 9.348536 12.634306 13.168795 9.007111 10.025995 10 C 7.164593 5.888385 6.085661 3.978584 2.076536 11 C 6.596572 4.084508 5.052948 3.695513 1.347943 12 C 4.077568 3.013879 5.791304 2.418209 1.439193 13 C 4.024877 2.879981 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720680 3.814941 5.626804 2.923917 5.021894 16 C 1.737434 4.190672 7.170053 2.938070 4.229667 17 C 1.715597 6.278311 9.534986 4.988519 5.865288 18 C 2.543125 6.299272 8.794431 4.084576 5.260346 19 C 8.189818 11.518089 12.267774 7.973494 9.028492 20 C 3.982412 7.579582 9.494218 4.756226 5.943143 21 C 4.703171 8.664351 10.843542 6.081394 6.940757 22 C 6.076481 9.888133 11.639470 6.962821 7.835160 23 C 6.764797 10.159786 11.227514 6.761023 7.865696 24 C 6.291200 9.254646 9.928276 5.596557 6.996566 25 C 4.975422 7.937384 8.991598 4.461721 5.984701 26 C 5.246046 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818348 3.615856 2.346953 4.932884 5.117173 30 C 6.893053 2.343497 3.604925 4.785202 4.703485 31 C 5.569074 1.354863 4.063583 3.674889 3.686221 32 H 7.937944 6.962792 6.750975 4.709394 3.118294 33 H 6.803106 3.489850 4.763451 4.164103 2.137323 34 H 4.155319 4.775574 5.736690 0.973682 3.115681 35 H 2.840153 2.258889 6.215946 3.351961 4.126042 36 H 2.453375 7.187437 10.614179 6.052209 6.790011 37 H 4.428949 8.670661 11.367348 6.587784 7.206750 38 H 6.778183 10.749919 12.685362 7.987550 8.689621 39 H 7.116374 9.699392 9.771948 5.778082 7.315216 40 H 4.911492 7.319253 7.985822 3.600253 5.480293 41 H 6.564640 4.511351 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082616 43 H 7.323762 2.552230 4.506329 5.753574 5.442464 44 H 4.157452 2.306819 6.090336 3.354826 2.077632 45 H 3.481515 3.826031 6.745258 2.735476 2.035654 46 H 4.211271 4.651138 5.515684 2.569160 5.112912 47 H 3.483175 4.396326 6.601537 3.912428 5.936566 48 H 4.615695 3.492196 4.898572 3.310913 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340956 6.321052 0.000000 9 N 8.993326 11.022477 7.623168 0.000000 10 C 1.320533 1.357555 5.615745 9.702994 0.000000 11 C 2.204910 1.317445 5.583160 11.157974 2.082320 12 C 2.418122 3.593573 3.333820 9.964117 3.456341 13 C 3.285339 4.348503 2.954341 9.976364 4.247251 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693207 6.839944 3.174214 10.358629 6.702279 16 C 4.650543 6.370737 1.302456 8.884081 5.912355 17 C 5.929083 7.971738 2.304212 7.761578 7.247746 18 C 5.119834 7.256054 1.376536 6.859498 6.414666 19 C 8.059107 10.156018 6.478417 1.161681 8.859270 20 C 5.473975 7.709488 2.456998 5.391649 6.673748 21 C 6.385300 8.648228 3.727503 4.830126 7.546603 22 C 7.093659 9.338971 4.870022 3.507948 8.134685 23 C 7.006567 9.182998 5.080943 2.591387 7.935517 24 C 6.179710 8.297572 4.239231 3.512034 7.101448 25 C 5.359507 7.519690 2.858688 4.834257 6.427789 26 C 4.036585 4.305299 4.417426 11.320626 4.632348 27 C 4.396467 4.328271 5.191061 11.506953 4.711963 28 C 5.485408 4.904427 6.542947 12.825835 5.567684 29 C 6.184084 5.421983 7.205721 13.902174 6.274215 30 C 5.934269 5.399187 6.674551 13.757642 6.213868 31 C 4.929881 4.865877 5.341759 12.530835 5.446226 32 H 2.098706 2.148565 6.224014 9.357294 1.081327 33 H 3.232983 2.146807 6.088808 12.119041 3.143459 34 H 3.106950 4.826342 1.961943 8.135980 4.195032 35 H 5.080126 6.129907 3.319105 10.934099 6.133265 36 H 6.794881 8.868302 3.346603 7.716489 8.101828 37 H 6.768178 9.004300 4.069457 5.634597 7.966464 38 H 7.928994 10.162283 5.831147 3.484723 8.942193 39 H 6.435970 8.413644 4.879569 3.492871 7.220011 40 H 4.950910 6.986128 2.505178 5.651430 5.987500 41 H 4.163710 4.335485 4.943164 10.708600 4.467755 42 H 7.129580 6.142007 8.281596 14.906475 7.096977 43 H 6.733339 6.106699 7.428068 14.660759 7.000881 44 H 3.250878 3.984206 4.059849 10.900743 4.122419 45 H 2.487658 4.185905 2.716068 9.138245 3.728529 46 H 5.559359 6.814838 2.986328 9.628140 6.538360 47 H 6.593628 7.846258 3.479750 10.549786 7.670556 48 H 6.047742 6.848020 4.177149 11.314928 6.911487 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547608 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171015 4.752171 4.800033 3.910668 4.681103 18 C 6.593312 4.336870 4.250168 3.666145 4.352801 19 C 10.202802 8.888165 8.893341 8.907450 9.258988 20 C 7.271325 5.300898 5.255675 4.925310 5.481082 21 C 8.272319 6.345562 6.501996 6.139201 6.773106 22 C 9.127254 7.416864 7.563703 7.334289 7.885263 23 C 9.096423 7.600758 7.594314 7.530713 7.930751 24 C 8.191786 6.751623 6.558825 6.582098 6.864911 25 C 7.234125 5.558578 5.305978 5.221483 5.556744 26 C 3.230169 2.504413 1.521249 2.531927 2.999773 27 C 3.569425 3.558453 2.528498 3.625198 3.677370 28 C 4.230521 4.694245 3.802969 4.775324 4.685271 29 C 4.586154 5.051946 4.343663 5.125007 5.128707 30 C 4.320983 4.372155 3.842951 4.418888 4.665600 31 C 3.655460 3.097692 2.557469 3.116086 3.629442 32 H 3.125897 4.441733 5.175451 6.581344 7.545499 33 H 1.081481 2.862226 3.513116 4.834740 5.836067 34 H 4.224107 2.612097 1.920589 2.522133 3.114202 35 H 4.919236 2.756662 2.168321 1.093923 2.157348 36 H 8.097508 5.711067 5.859851 4.948265 5.682673 37 H 8.542733 6.506202 6.797149 6.307357 7.053593 38 H 9.975628 8.282287 8.528557 8.268695 8.867392 39 H 8.417554 7.205658 6.898361 7.057241 7.205208 40 H 6.667148 5.065713 4.582044 4.589948 4.777625 41 H 3.818487 3.793144 2.718168 3.868246 3.826078 42 H 5.414344 6.097515 5.427263 6.178236 6.098915 43 H 5.003253 5.053277 4.690700 5.090461 5.379730 44 H 2.758365 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954834 4.192832 2.758015 2.160460 1.092078 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265879 6.742932 27 C 4.873269 7.233878 6.554316 10.517462 7.367863 28 C 6.129253 8.526843 7.908904 11.857004 8.750579 29 C 6.570031 8.971562 8.541871 12.893615 9.534155 30 C 5.856054 8.187004 7.939919 12.698228 9.067046 31 C 4.508418 6.820097 6.580715 11.450634 7.731524 32 H 6.688315 7.830228 6.908315 8.609380 6.949233 33 H 5.700577 7.607686 7.159493 11.135446 7.986563 34 H 2.483600 4.219908 3.197895 7.076831 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491325 1.080408 2.211997 6.608839 2.937747 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172373 5.881473 4.629477 2.673092 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897257 7.141838 6.286035 9.762353 6.913260 42 H 7.636815 10.040790 9.621040 13.913833 10.607296 43 H 6.494981 8.736935 8.632565 13.583275 9.834332 44 H 3.382126 5.117588 4.973199 9.809829 6.076312 45 H 2.537405 3.880338 3.478093 8.047432 4.408007 46 H 2.758994 4.803008 4.190967 8.565577 5.084133 47 H 2.698370 4.505266 4.412779 9.441865 5.596092 48 H 3.433132 5.713488 5.405730 10.231501 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050685 9.006036 7.897752 6.689883 27 C 8.695210 9.599924 9.356599 8.136459 7.054980 28 C 10.079024 10.984784 10.719865 9.480511 8.422937 29 C 10.824657 11.830408 11.693706 10.510591 9.371505 30 C 10.292293 11.397808 11.423680 10.334743 9.106944 31 C 8.933768 10.062862 10.147780 9.108605 7.848831 32 H 7.726410 8.140413 7.832518 7.055618 6.582507 33 H 9.019313 9.958279 9.980348 9.054472 8.016800 34 H 5.113309 5.994105 5.829345 4.705896 3.525523 35 H 6.797086 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254303 5.276102 5.284495 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258641 9.048281 8.672601 7.399987 6.420446 42 H 11.903658 12.898410 12.733817 11.531294 10.414152 43 H 11.011562 12.169542 12.280100 11.238610 9.978218 44 H 7.040239 8.188951 8.494823 7.714710 6.486241 45 H 5.352202 6.446485 6.739395 6.015293 4.828184 46 H 6.441299 7.424573 7.300423 6.139721 4.911860 47 H 6.796930 7.949376 8.099230 7.128065 5.817961 48 H 7.831938 8.930472 8.926174 7.808718 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611137 5.560069 6.390669 7.185705 7.225732 33 H 3.025407 3.438833 3.827272 3.878887 3.505785 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280634 8.309340 9.596967 10.010465 9.180827 37 H 8.314892 9.137458 10.505988 11.136359 10.479777 38 H 10.029708 10.623277 12.008912 12.824315 12.346041 39 H 8.121715 8.175747 9.467939 10.592344 10.558357 40 H 5.868469 6.119183 7.467291 8.466228 8.293098 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692959 6.109528 5.407956 46 H 3.322218 3.670074 4.771215 5.480189 5.254131 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662392 3.192074 3.949805 4.272453 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822239 4.808070 0.000000 35 H 2.807474 7.106733 4.793401 3.518987 0.000000 36 H 7.816810 8.631826 8.543853 5.258361 5.204849 37 H 9.100173 8.215339 9.227699 5.649252 6.812175 38 H 10.996799 8.904215 10.812692 7.019756 8.936637 39 H 9.407913 7.081248 9.301194 4.984546 8.066288 40 H 7.091797 6.215305 7.405739 2.731341 5.606513 41 H 3.368342 5.172686 3.973066 3.164632 4.516600 42 H 3.389504 7.965422 4.643314 6.927122 6.047156 43 H 2.133472 8.032124 4.069589 6.551268 4.550153 44 H 2.775168 5.156291 2.734511 3.611918 2.594814 45 H 4.087954 4.572746 3.812816 2.518246 3.038813 46 H 4.258880 7.272830 6.122216 2.676363 3.059560 47 H 4.440081 8.507063 6.783143 3.933828 2.523644 48 H 3.086978 7.800561 5.644996 3.769882 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956053 2.478380 0.000000 41 H 8.218188 8.812490 10.093440 7.335965 5.439495 42 H 11.075725 12.220301 13.896824 11.572401 9.489742 43 H 9.680614 11.114263 13.085595 11.515862 9.207516 44 H 6.009818 7.058643 8.999936 8.225994 6.039484 45 H 4.786946 5.462713 7.270656 6.585726 4.512091 46 H 5.816201 6.879731 8.452522 6.364827 4.026432 47 H 5.399157 6.987041 8.883126 7.543821 5.152033 48 H 6.713367 8.115237 9.923416 8.071535 5.684152 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505815 6.443058 6.090455 4.754891 4.373841 47 H 4.904110 6.914500 6.016787 4.936838 4.823156 48 H 3.546358 5.176250 4.590454 4.427823 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086216264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712062418 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000010 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000336 -0.000000731 -0.000000608 2 9 -0.000000113 -0.000000297 -0.000000156 3 9 0.000000643 0.000000876 0.000000501 4 8 0.000000258 0.000000109 0.000000129 5 7 -0.000000753 0.000000160 0.000000192 6 7 -0.000000539 0.000000374 0.000000635 7 7 -0.000000856 0.000000685 0.000000887 8 7 0.000000070 -0.000000308 -0.000000101 9 7 -0.000000129 0.000000285 0.000000364 10 6 -0.000000636 0.000000563 0.000000516 11 6 -0.000000395 0.000000305 0.000000376 12 6 -0.000000485 -0.000000126 0.000000036 13 6 0.000000131 0.000000207 -0.000000052 14 6 0.000000307 -0.000000304 -0.000000320 15 6 0.000000668 -0.000000312 -0.000000439 16 6 0.000000265 -0.000000548 -0.000000308 17 6 -0.000000054 -0.000000794 -0.000000671 18 6 0.000000072 -0.000000433 -0.000000446 19 6 -0.000000147 0.000000110 0.000000311 20 6 -0.000000103 -0.000000249 -0.000000224 21 6 -0.000000305 -0.000000469 -0.000000327 22 6 -0.000000600 -0.000000187 -0.000000028 23 6 -0.000000151 0.000000040 0.000000037 24 6 0.000000058 0.000000201 -0.000000127 25 6 -0.000000004 0.000000106 0.000000029 26 6 0.000000315 0.000000083 0.000000021 27 6 0.000000409 0.000000476 0.000000178 28 6 0.000000545 0.000000590 0.000000276 29 6 0.000000538 0.000000290 0.000000191 30 6 0.000000349 0.000000054 -0.000000148 31 6 0.000000295 -0.000000134 -0.000000095 32 1 -0.000000823 0.000000767 0.000000898 33 1 -0.000000533 0.000000262 0.000000412 34 1 0.000000185 0.000000130 0.000000101 35 1 0.000000061 -0.000000395 -0.000000441 36 1 -0.000000344 -0.000000921 -0.000000632 37 1 -0.000000469 -0.000000701 -0.000000342 38 1 -0.000000541 -0.000000430 -0.000000120 39 1 0.000000253 0.000000416 0.000000274 40 1 0.000000285 0.000000135 0.000000090 41 1 0.000000438 0.000000626 0.000000283 42 1 0.000000568 0.000000483 0.000000224 43 1 0.000000176 -0.000000040 -0.000000138 44 1 -0.000000459 -0.000000219 -0.000000071 45 1 -0.000000447 -0.000000140 0.000000027 46 1 0.000000763 -0.000000005 -0.000000265 47 1 0.000000802 -0.000000459 -0.000000607 48 1 0.000000769 -0.000000134 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000921 RMS 0.000000414 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 0.000000053 Search for a local minimum. Step number 159 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 61 62 63 64 66 67 68 69 70 71 72 73 74 75 76 77 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 139 140 141 142 143 144 145 146 148 150 151 152 153 154 155 157 158 159 DE= 4.41D-11 DEPred=-1.95D-12 R=-2.26D+01 Trust test=-2.26D+01 RLast= 3.62D-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 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00275 0.00352 0.00373 0.00491 Eigenvalues --- 0.00628 0.00779 0.01021 0.01123 0.01311 Eigenvalues --- 0.01621 0.01682 0.01800 0.01896 0.01941 Eigenvalues --- 0.02019 0.02029 0.02101 0.02132 0.02138 Eigenvalues --- 0.02167 0.02173 0.02206 0.02233 0.02255 Eigenvalues --- 0.02274 0.02291 0.02352 0.02406 0.02508 Eigenvalues --- 0.02637 0.03300 0.03323 0.03732 0.04526 Eigenvalues --- 0.04818 0.04871 0.04937 0.05211 0.05316 Eigenvalues --- 0.05482 0.05589 0.06001 0.06251 0.06872 Eigenvalues --- 0.07674 0.07797 0.07906 0.08995 0.10789 Eigenvalues --- 0.11601 0.11930 0.12837 0.13415 0.14175 Eigenvalues --- 0.14597 0.14849 0.15087 0.15204 0.15479 Eigenvalues --- 0.15688 0.15814 0.15927 0.16313 0.16829 Eigenvalues --- 0.16926 0.17586 0.18297 0.19094 0.19220 Eigenvalues --- 0.20506 0.20733 0.21592 0.21737 0.21947 Eigenvalues --- 0.22246 0.22406 0.22678 0.23162 0.23862 Eigenvalues --- 0.24292 0.24674 0.24994 0.25553 0.26056 Eigenvalues --- 0.26925 0.28349 0.29064 0.30000 0.30493 Eigenvalues --- 0.30702 0.31042 0.32942 0.33257 0.33605 Eigenvalues --- 0.34034 0.34091 0.34554 0.34769 0.34835 Eigenvalues --- 0.34931 0.35315 0.35353 0.35421 0.35615 Eigenvalues --- 0.35901 0.36291 0.36502 0.36617 0.37002 Eigenvalues --- 0.37260 0.38368 0.38660 0.39786 0.40857 Eigenvalues --- 0.42431 0.42677 0.43672 0.44156 0.44811 Eigenvalues --- 0.45635 0.45922 0.46837 0.47219 0.47826 Eigenvalues --- 0.48287 0.48756 0.49382 0.50372 0.50770 Eigenvalues --- 0.52525 0.53370 0.53553 0.55632 0.56888 Eigenvalues --- 0.57986 0.63189 1.26016 Eigenvalue 1 is 8.00D-06 Eigenvector: D57 D59 D54 D58 D56 1 -0.25192 -0.24966 -0.24250 -0.24189 -0.24024 D60 D62 D55 D61 D51 1 -0.23769 -0.23542 -0.23247 -0.22766 0.16008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.20629893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00001 -0.00001 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00001 0.00001 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00784 D4 -3.10852 0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17169 0.00000 0.00000 -0.00001 -0.00001 1.17169 D6 -0.94570 -0.00000 0.00000 -0.00001 -0.00001 -0.94571 D7 -3.04305 -0.00000 0.00000 -0.00001 -0.00001 -3.04306 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06965 -0.00000 0.00000 -0.00001 -0.00001 3.06965 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.689857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989597 7.932634 6.655180 2 9 0 -2.048465 10.786321 2.831788 3 9 0 2.369582 9.510091 -0.033302 4 8 0 1.063253 8.401860 4.432460 5 7 0 1.116167 11.122809 5.115059 6 7 0 2.082068 10.826754 6.007288 7 7 0 2.796626 12.409209 4.554807 8 7 0 -0.504014 7.371629 6.474168 9 7 0 3.790344 4.335446 11.992573 10 6 0 3.063930 11.625365 5.630488 11 6 0 1.562618 12.059116 4.254268 12 6 0 -0.124546 10.393497 5.118211 13 6 0 -0.076261 9.167877 4.167951 14 6 0 -1.366551 8.305733 4.350760 15 6 0 -1.345553 7.084253 3.427054 16 6 0 -1.491315 7.859249 5.778572 17 6 0 -2.204457 7.262012 8.025253 18 6 0 -0.879873 7.033825 7.754584 19 6 0 3.001862 4.798036 11.275767 20 6 0 0.115777 6.469321 8.673836 21 6 0 -0.119573 6.404958 10.053559 22 6 0 0.820873 5.856424 10.908799 23 6 0 2.028334 5.364775 10.395359 24 6 0 2.278121 5.434477 9.019409 25 6 0 1.329005 5.981856 8.171423 26 6 0 0.036599 9.654014 2.730894 27 6 0 1.163757 9.344281 1.971468 28 6 0 1.277951 9.821975 0.674981 29 6 0 0.301303 10.612563 0.089013 30 6 0 -0.827818 10.929831 0.836443 31 6 0 -0.939413 10.449649 2.130141 32 1 0 4.007965 11.647098 6.157359 33 1 0 0.960257 12.445458 3.443401 34 1 0 0.944303 8.018625 5.319611 35 1 0 -2.230684 8.930539 4.106706 36 1 0 -2.751817 7.052545 8.932889 37 1 0 -1.038901 6.806118 10.468488 38 1 0 0.634296 5.812738 11.976568 39 1 0 3.215054 5.056932 8.623796 40 1 0 1.516992 6.032270 7.104698 41 1 0 1.949469 8.739813 2.406811 42 1 0 0.429784 10.968753 -0.926747 43 1 0 -1.624444 11.544381 0.431908 44 1 0 -0.941864 11.060917 4.837152 45 1 0 -0.279919 10.058408 6.145535 46 1 0 -0.449805 6.490504 3.621303 47 1 0 -2.227599 6.459946 3.592008 48 1 0 -1.333182 7.398123 2.380224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714641 5.418178 0.000000 4 O 4.646100 4.234453 4.783064 0.000000 5 N 5.422775 3.916816 5.538730 2.805763 0.000000 6 N 5.875158 5.210253 6.189103 3.065646 1.347845 7 N 7.611284 5.392353 5.444079 4.367882 2.189211 8 N 2.554528 5.226124 7.428172 2.772412 4.306218 9 N 9.348535 12.634297 13.168796 9.007111 10.025952 10 C 7.164596 5.888404 6.085640 3.978563 2.076537 11 C 6.596582 4.084530 5.052918 3.695490 1.347943 12 C 4.077577 3.013885 5.791301 2.418210 1.439193 13 C 4.024880 2.879979 4.873376 1.398299 2.478036 14 C 2.843208 2.987573 5.884656 2.433077 3.831966 15 C 3.720676 3.814935 5.626809 2.923914 5.021888 16 C 1.737434 4.190668 7.170055 2.938071 4.229661 17 C 1.715598 6.278309 9.534989 4.988521 5.865282 18 C 2.543125 6.299266 8.794432 4.084576 5.260329 19 C 8.189817 11.518079 12.267774 7.973494 9.028451 20 C 3.982411 7.579575 9.494218 4.756226 5.943116 21 C 4.703169 8.664348 10.843547 6.081401 6.940746 22 C 6.076480 9.888129 11.639475 6.962827 7.835142 23 C 6.764796 10.159777 11.227514 6.761023 7.865659 24 C 6.291201 9.254633 9.928272 5.596550 6.996514 25 C 4.975424 7.937372 8.991593 4.461713 5.984652 26 C 5.246049 2.374825 3.619987 2.348879 3.001177 27 C 6.417184 3.624638 2.345338 2.637184 3.612145 28 C 7.585799 4.080052 1.338132 4.022620 4.629539 29 C 7.818350 3.615857 2.346953 4.932881 5.117176 30 C 6.893053 2.343497 3.604925 4.785198 4.703495 31 C 5.569075 1.354863 4.063583 3.674886 3.686230 32 H 7.937943 6.962809 6.750954 4.709371 3.118295 33 H 6.803120 3.489874 4.763407 4.164076 2.137322 34 H 4.155322 4.775570 5.736687 0.973682 3.115661 35 H 2.840155 2.258882 6.215947 3.351960 4.126044 36 H 2.453376 7.187435 10.614182 6.052212 6.790006 37 H 4.428946 8.670664 11.367358 6.587797 7.206757 38 H 6.778180 10.749917 12.685370 7.987560 8.689612 39 H 7.116375 9.699375 9.771939 5.778069 7.315150 40 H 4.911495 7.319237 7.985812 3.600235 5.480229 41 H 6.564644 4.511350 2.593063 2.236704 3.702387 42 H 8.854141 4.505729 2.586263 5.975895 6.082620 43 H 7.323761 2.552230 4.506329 5.753570 5.442479 44 H 4.157474 2.306827 6.090325 3.354825 2.077632 45 H 3.481523 3.826033 6.745260 2.735486 2.035654 46 H 4.211258 4.651138 5.515703 2.569163 5.112908 47 H 3.483170 4.396310 6.601541 3.912428 5.936560 48 H 4.615697 3.492195 4.898570 3.310900 5.229907 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340931 6.321026 0.000000 9 N 8.993271 11.022408 7.623169 0.000000 10 C 1.320534 1.357553 5.615717 9.702923 0.000000 11 C 2.204909 1.317445 5.583141 11.157921 2.082320 12 C 2.418122 3.593572 3.333811 9.964095 3.456342 13 C 3.285335 4.348491 2.954338 9.976359 4.247242 14 C 4.581769 5.849118 2.474951 10.037632 5.682149 15 C 5.693198 6.839928 3.174220 10.358643 6.702264 16 C 4.650533 6.370727 1.302455 8.884082 5.912343 17 C 5.929070 7.971729 2.304211 7.761576 7.247734 18 C 5.119810 7.256029 1.376535 6.859498 6.414640 19 C 8.059053 10.155952 6.478418 1.161681 8.859201 20 C 5.473939 7.709450 2.456998 5.391649 6.673707 21 C 6.385281 8.648208 3.727504 4.830125 7.546581 22 C 7.093632 9.338940 4.870024 3.507947 8.134652 23 C 7.006517 9.182939 5.080944 2.591387 7.935455 24 C 6.179641 8.297493 4.239232 3.512035 7.101364 25 C 5.359442 7.519619 2.858689 4.834257 6.427713 26 C 4.036585 4.305287 4.417425 11.320621 4.632342 27 C 4.396460 4.328242 5.191062 11.506951 4.711944 28 C 5.485406 4.904406 6.542947 12.825833 5.567673 29 C 6.184091 5.421982 7.205719 13.902171 6.274219 30 C 5.934281 5.399201 6.674548 13.757636 6.213882 31 C 4.929891 4.865888 5.341755 12.530828 5.446236 32 H 2.098705 2.148564 6.223982 9.357207 1.081327 33 H 3.232982 2.146808 6.088791 12.118994 3.143460 34 H 3.106928 4.826308 1.961944 8.135980 4.195001 35 H 5.080125 6.129908 3.319105 10.934100 6.133264 36 H 6.794869 8.868295 3.346602 7.716486 8.101817 37 H 6.768180 9.004305 4.069459 5.634595 7.966467 38 H 7.928978 10.162264 5.831149 3.484721 8.942174 39 H 6.435885 8.413544 4.879569 3.492873 7.219905 40 H 4.950828 6.986039 2.505178 5.651430 5.987405 41 H 4.163693 4.335438 4.943167 10.708599 4.467720 42 H 7.129590 6.142010 8.281595 14.906473 7.096984 43 H 6.733356 6.106725 7.428063 14.660752 7.000903 44 H 3.250879 3.984208 4.059849 10.900725 4.122422 45 H 2.487660 4.185905 2.716063 9.138226 3.728532 46 H 5.559350 6.814822 2.986329 9.628151 6.538344 47 H 6.593620 7.846244 3.479764 10.549816 7.670543 48 H 6.047731 6.848000 4.177152 11.314935 6.911468 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324552 1.551602 0.000000 14 C 4.762062 2.547609 1.562549 0.000000 15 C 5.821598 3.911772 2.549807 1.531564 0.000000 16 C 5.411921 2.954072 2.511769 1.501187 2.480222 17 C 7.171011 4.752170 4.800033 3.910670 4.681105 18 C 6.593295 4.336863 4.250165 3.666146 4.352806 19 C 10.202753 8.888144 8.893335 8.907452 9.259001 20 C 7.271296 5.300885 5.255671 4.925312 5.481089 21 C 8.272306 6.345559 6.501997 6.139203 6.773111 22 C 9.127233 7.416857 7.563703 7.334291 7.885269 23 C 9.096379 7.600739 7.594308 7.530715 7.930762 24 C 8.191725 6.751595 6.558814 6.582100 6.864926 25 C 7.234070 5.558551 5.305967 5.221484 5.556759 26 C 3.230157 2.504412 1.521249 2.531928 2.999776 27 C 3.569397 3.558450 2.528498 3.625200 3.677376 28 C 4.230500 4.694243 3.802969 4.775325 4.685275 29 C 4.586151 5.051947 4.343663 5.125006 5.128706 30 C 4.320994 4.372159 3.842950 4.418885 4.665596 31 C 3.655470 3.097696 2.557467 3.116082 3.629438 32 H 3.125898 4.441733 5.175441 6.581333 7.545480 33 H 1.081482 2.862224 3.513102 4.834734 5.836055 34 H 4.224079 2.612091 1.920587 2.522133 3.114203 35 H 4.919239 2.756665 2.168321 1.093923 2.157349 36 H 8.097506 5.711067 5.859852 4.948267 5.682676 37 H 8.542741 6.506212 6.797157 6.307360 7.053593 38 H 9.975617 8.282285 8.528560 8.268698 8.867397 39 H 8.417476 7.205621 6.898346 7.057241 7.205226 40 H 6.667076 5.065676 4.582026 4.589949 4.777645 41 H 3.818445 3.793138 2.718168 3.868250 3.826087 42 H 5.414344 6.097517 5.427263 6.178234 6.098914 43 H 5.003275 5.053282 4.690699 5.090456 5.379723 44 H 2.758367 1.091995 2.186481 2.829836 4.238537 45 H 3.312804 1.091705 2.178385 2.733835 4.167890 46 H 5.954824 4.192836 2.758021 2.160460 1.092078 47 H 6.793750 4.714334 3.506116 2.173485 1.093149 48 H 5.798497 4.234340 2.812089 2.169766 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613833 5.697837 0.000000 20 C 3.591267 2.536238 1.467994 4.229980 0.000000 21 C 4.719338 3.032377 2.501762 3.717438 1.401131 22 C 5.973002 4.409438 3.771986 2.451849 2.422368 23 C 6.318628 5.208977 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453571 2.421994 25 C 4.147836 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739579 10.265874 6.742929 27 C 4.873271 7.233880 6.554316 10.517460 7.367862 28 C 6.129255 8.526844 7.908904 11.857002 8.750578 29 C 6.570030 8.971562 8.541869 12.893612 9.534153 30 C 5.856051 8.187003 7.939915 12.698222 9.067042 31 C 4.508416 6.820096 6.580711 11.450627 7.731519 32 H 6.688300 7.830211 6.908283 8.609297 6.949184 33 H 5.700573 7.607687 7.159480 11.135402 7.986539 34 H 2.483602 4.219911 3.197896 7.076831 3.786505 35 H 2.118835 4.259070 4.327728 9.790431 5.694044 36 H 3.491326 1.080408 2.211996 6.608835 2.937746 37 H 4.827947 2.745134 2.728079 4.583869 2.160437 38 H 6.864516 5.076594 4.648538 2.669477 3.407052 39 H 6.172373 5.881474 4.629477 2.673094 3.406298 40 H 3.761166 4.026024 2.677764 4.596302 2.148630 41 H 4.897260 7.141841 6.286036 9.762352 6.913260 42 H 7.636815 10.040790 9.621038 13.913831 10.607294 43 H 6.494978 8.736932 8.632560 13.583268 9.834327 44 H 3.382136 5.117598 4.973201 9.809812 6.076307 45 H 2.537408 3.880337 3.478087 8.047415 4.407996 46 H 2.758988 4.803000 4.190963 8.565587 5.084134 47 H 2.698374 4.505275 4.412793 9.441894 5.596112 48 H 3.433135 5.713492 5.405733 10.231508 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785719 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411585 1.385470 0.000000 26 C 8.012625 9.050686 9.006032 7.897742 6.689873 27 C 8.695214 9.599928 9.356597 8.136452 7.054973 28 C 10.079027 10.984787 10.719863 9.480504 8.422930 29 C 10.824659 11.830410 11.693703 10.510584 9.371498 30 C 10.292293 11.397807 11.423674 10.334733 9.106935 31 C 8.933768 10.062861 10.147773 9.108594 7.848820 32 H 7.726381 8.140371 7.832443 7.055519 6.582419 33 H 9.019304 9.958261 9.980310 9.054418 8.016752 34 H 5.113317 5.994111 5.829345 4.705889 3.525514 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933253 4.254296 5.276100 5.284496 4.287110 37 H 1.085477 2.134140 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870547 3.404781 2.154416 1.084848 2.148792 40 H 3.393084 3.871265 3.396391 2.145412 1.084335 41 H 8.258646 9.048285 8.672601 7.399981 6.420440 42 H 11.903660 12.898412 12.733814 11.531287 10.414146 43 H 11.011560 12.169539 12.280093 11.238599 9.978208 44 H 7.040242 8.188950 8.494809 7.714687 6.486221 45 H 5.352201 6.446480 6.739379 6.015268 4.828160 46 H 6.441295 7.424573 7.300430 6.139733 4.911871 47 H 6.796943 7.949393 8.099256 7.128098 5.817993 48 H 7.831940 8.930475 8.926180 7.808726 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381248 2.725467 2.394185 1.384443 32 H 5.611131 5.560051 6.390658 7.185710 7.225746 33 H 3.025387 3.438793 3.827237 3.878872 3.505790 34 H 3.193725 3.607712 4.993594 5.873766 5.631548 35 H 2.748972 4.031458 4.988177 5.038058 4.081645 36 H 7.280635 8.309342 9.596969 10.010465 9.180826 37 H 8.314900 9.137468 10.505997 11.136367 10.479783 38 H 10.029712 10.623283 12.008919 12.824319 12.346043 39 H 8.121701 8.175735 9.467928 10.592332 10.558343 40 H 5.868454 6.119170 7.467279 8.466217 8.293084 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402540 2.144766 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166648 1.084405 44 H 2.715343 3.948749 4.877111 4.928621 4.004480 45 H 3.453040 4.474037 5.692961 6.109530 5.407959 46 H 3.322230 3.670092 4.771231 5.480201 5.254137 47 H 4.008763 4.737809 5.665789 5.992541 5.434372 48 H 2.662390 3.192072 3.949801 4.272449 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490679 0.000000 33 H 3.052319 4.158301 0.000000 34 H 4.430687 4.822205 4.808043 0.000000 35 H 2.807470 7.106730 4.793405 3.518986 0.000000 36 H 7.816809 8.631809 8.543856 5.258363 5.204852 37 H 9.100178 8.215338 9.227710 5.649265 6.812178 38 H 10.996800 8.904189 10.812684 7.019765 8.936638 39 H 9.407898 7.081123 9.301124 4.984533 8.066287 40 H 7.091782 6.215198 7.405675 2.731320 5.606512 41 H 3.368342 5.172651 3.973017 3.164629 4.516603 42 H 3.389504 7.965431 4.643302 6.927119 6.047153 43 H 2.133472 8.032147 4.069609 6.551264 4.550147 44 H 2.775169 5.156293 2.734512 3.611916 2.594825 45 H 4.087956 4.572748 3.812816 2.518250 3.038814 46 H 4.258886 7.272809 6.122205 2.676367 3.059561 47 H 4.440069 8.507046 6.783131 3.933834 2.523638 48 H 3.086974 7.800538 5.644981 3.769875 2.476802 36 37 38 39 40 36 H 0.000000 37 H 2.313627 0.000000 38 H 4.718777 2.461848 0.000000 39 H 6.299330 4.955671 4.297980 0.000000 40 H 4.754573 4.294940 4.956053 2.478378 0.000000 41 H 8.218191 8.812500 10.093448 7.335954 5.439482 42 H 11.075726 12.220309 13.896829 11.572391 9.489731 43 H 9.680612 11.114267 13.085595 11.515848 9.207503 44 H 6.009829 7.058660 8.999940 8.225963 6.039456 45 H 4.786944 5.462725 7.270656 6.585694 4.512057 46 H 5.816193 6.879723 8.452520 6.364845 4.026451 47 H 5.399165 6.987046 8.883139 7.543859 5.152073 48 H 6.713372 8.115238 9.923418 8.071544 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433270 5.925575 4.483952 0.000000 45 H 4.548287 7.165862 6.054865 1.776249 0.000000 46 H 3.505837 6.443070 6.090458 4.754901 4.373847 47 H 4.904119 6.914491 6.016769 4.936844 4.823161 48 H 3.546356 5.176245 4.590449 4.427831 4.729064 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340547 0.0735366 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5103802076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4729647685 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000011 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000326 -0.000000644 -0.000000012 2 9 -0.000000058 -0.000000332 -0.000000195 3 9 0.000000572 0.000000862 0.000000549 4 8 0.000000351 -0.000000105 0.000000917 5 7 0.000000636 0.000001138 0.000000943 6 7 -0.000000820 -0.000000195 0.000000433 7 7 -0.000000769 0.000001387 -0.000000639 8 7 0.000001450 -0.000000392 -0.000000726 9 7 -0.000000678 0.000000659 -0.000000083 10 6 -0.000001741 -0.000000052 0.000001589 11 6 -0.000000727 0.000000215 0.000000241 12 6 -0.000000334 0.000000034 -0.000000096 13 6 -0.000000053 -0.000000309 -0.000000201 14 6 0.000000152 -0.000000319 -0.000000241 15 6 0.000000830 0.000000158 -0.000000159 16 6 -0.000000382 -0.000000298 -0.000000849 17 6 -0.000000940 -0.000000684 -0.000001213 18 6 -0.000000047 -0.000000535 0.000000239 19 6 0.000000373 -0.000000334 0.000000485 20 6 0.000000085 -0.000000160 0.000000027 21 6 -0.000000728 -0.000000505 -0.000000166 22 6 -0.000000296 -0.000000315 -0.000000087 23 6 -0.000000139 0.000000099 0.000000028 24 6 0.000000248 0.000000084 0.000000634 25 6 -0.000000174 0.000000126 -0.000000226 26 6 -0.000000333 -0.000000023 -0.000000071 27 6 0.000000764 0.000000216 0.000000290 28 6 0.000000675 0.000000719 0.000000028 29 6 0.000000154 0.000000277 0.000000329 30 6 0.000000393 0.000000168 -0.000000251 31 6 0.000000179 0.000000375 -0.000000296 32 1 -0.000000657 0.000000933 0.000000946 33 1 -0.000000247 0.000000446 0.000000766 34 1 0.000000470 -0.000000076 0.000000187 35 1 0.000000174 -0.000000663 -0.000000333 36 1 -0.000000382 -0.000000893 -0.000000826 37 1 -0.000000419 -0.000000573 -0.000000365 38 1 -0.000000524 -0.000000323 -0.000000175 39 1 0.000000351 0.000000342 0.000000200 40 1 0.000000341 0.000000119 -0.000000237 41 1 0.000000315 0.000000715 0.000000161 42 1 0.000000663 0.000000450 0.000000298 43 1 0.000000323 -0.000000143 -0.000000093 44 1 -0.000000448 -0.000000357 -0.000000102 45 1 -0.000000346 -0.000000343 -0.000000467 46 1 0.000000957 -0.000000118 -0.000000242 47 1 0.000000444 -0.000000854 -0.000000619 48 1 0.000000667 0.000000023 -0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001741 RMS 0.000000536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001729 RMS 0.000000256 Search for a local minimum. Step number 160 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 DE= 4.50D-11 DEPred=-4.69D-12 R=-9.60D+00 Trust test=-9.60D+00 RLast= 7.42D-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 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00043 0.00216 0.00296 0.00388 0.00462 Eigenvalues --- 0.00618 0.00783 0.00985 0.01125 0.01482 Eigenvalues --- 0.01705 0.01783 0.01808 0.01856 0.01951 Eigenvalues --- 0.02049 0.02081 0.02135 0.02150 0.02163 Eigenvalues --- 0.02169 0.02213 0.02219 0.02246 0.02267 Eigenvalues --- 0.02292 0.02327 0.02425 0.02437 0.02482 Eigenvalues --- 0.02715 0.03358 0.03523 0.04358 0.04645 Eigenvalues --- 0.04717 0.04816 0.05007 0.05213 0.05282 Eigenvalues --- 0.05527 0.05596 0.05841 0.06535 0.06838 Eigenvalues --- 0.07663 0.07887 0.08060 0.09298 0.11442 Eigenvalues --- 0.11767 0.11878 0.13117 0.13790 0.14324 Eigenvalues --- 0.14937 0.15059 0.15249 0.15345 0.15551 Eigenvalues --- 0.15691 0.15818 0.15925 0.16447 0.17092 Eigenvalues --- 0.17860 0.18094 0.19050 0.19201 0.20585 Eigenvalues --- 0.20811 0.21372 0.21653 0.21959 0.22191 Eigenvalues --- 0.22503 0.22847 0.23007 0.23623 0.24064 Eigenvalues --- 0.24360 0.24899 0.24984 0.25498 0.26013 Eigenvalues --- 0.27927 0.28288 0.29229 0.30682 0.30838 Eigenvalues --- 0.31408 0.32278 0.33077 0.33381 0.33658 Eigenvalues --- 0.33754 0.34275 0.34410 0.34969 0.35125 Eigenvalues --- 0.35322 0.35375 0.35470 0.35647 0.35811 Eigenvalues --- 0.35873 0.36297 0.36327 0.36602 0.37189 Eigenvalues --- 0.37212 0.38102 0.39223 0.39645 0.40409 Eigenvalues --- 0.42114 0.42467 0.43956 0.44671 0.45004 Eigenvalues --- 0.45903 0.46105 0.46627 0.47222 0.47651 Eigenvalues --- 0.48300 0.48405 0.49180 0.49857 0.51086 Eigenvalues --- 0.51859 0.52731 0.53428 0.55327 0.57106 Eigenvalues --- 0.58734 0.63546 1.25341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.65358665D-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= 4.30648149D-04 Quartic linear search produced a step of -0.92210. Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56540 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00001 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89424 -0.00000 -0.00000 0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 0.00000 1.86337 A3 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78417 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00001 0.00000 0.00001 1.95209 A16 1.91235 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00001 0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.998163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932684 6.655198 2 9 0 -2.048452 10.786322 2.831770 3 9 0 2.369586 9.510030 -0.033307 4 8 0 1.063254 8.401869 4.432479 5 7 0 1.116155 11.122832 5.115065 6 7 0 2.082044 10.826790 6.007313 7 7 0 2.796600 12.409266 4.554853 8 7 0 -0.504012 7.371626 6.474162 9 7 0 3.790355 4.335424 11.992553 10 6 0 3.063900 11.625416 5.630532 11 6 0 1.562604 12.059154 4.254290 12 6 0 -0.124554 10.393512 5.118201 13 6 0 -0.076258 9.167884 4.167952 14 6 0 -1.366551 8.305744 4.350765 15 6 0 -1.345561 7.084262 3.427062 16 6 0 -1.491311 7.859266 5.778576 17 6 0 -2.204447 7.262044 8.025261 18 6 0 -0.879867 7.033830 7.754584 19 6 0 3.001869 4.798005 11.275746 20 6 0 0.115782 6.469312 8.673829 21 6 0 -0.119559 6.404952 10.053554 22 6 0 0.820887 5.856410 10.908790 23 6 0 2.028340 5.364747 10.395342 24 6 0 2.278117 5.434443 9.019390 25 6 0 1.329000 5.981830 8.171408 26 6 0 0.036608 9.654008 2.730891 27 6 0 1.163763 9.344256 1.971467 28 6 0 1.277958 9.821931 0.674974 29 6 0 0.301315 10.612516 0.088995 30 6 0 -0.827803 10.929803 0.836422 31 6 0 -0.939401 10.449639 2.130127 32 1 0 4.007927 11.647161 6.157418 33 1 0 0.960249 12.445497 3.443421 34 1 0 0.944295 8.018638 5.319631 35 1 0 -2.230681 8.930554 4.106713 36 1 0 -2.751805 7.052593 8.932903 37 1 0 -1.038880 6.806123 10.468490 38 1 0 0.634318 5.812728 11.976559 39 1 0 3.215044 5.056885 8.623772 40 1 0 1.516979 6.032237 7.104682 41 1 0 1.949471 8.739789 2.406817 42 1 0 0.429800 10.968692 -0.926769 43 1 0 -1.624426 11.544351 0.431878 44 1 0 -0.941870 11.060927 4.837125 45 1 0 -0.279941 10.058428 6.145526 46 1 0 -0.449798 6.490529 3.621283 47 1 0 -2.227591 6.459940 3.592043 48 1 0 -1.333230 7.398132 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862877 0.000000 3 F 8.714631 5.418178 0.000000 4 O 4.646084 4.234454 4.783070 0.000000 5 N 5.422742 3.916812 5.538768 2.805773 0.000000 6 N 5.875116 5.210250 6.189154 3.065660 1.347845 7 N 7.611250 5.392355 5.444182 4.367916 2.189211 8 N 2.554529 5.226133 7.428155 2.772399 4.306232 9 N 9.348540 12.634307 13.168768 9.007096 10.025971 10 C 7.164555 5.888403 6.085721 3.978589 2.076537 11 C 6.596552 4.084531 5.052993 3.695515 1.347943 12 C 4.077550 3.013877 5.791313 2.418211 1.439193 13 C 4.024868 2.879978 4.873376 1.398299 2.478043 14 C 2.843205 2.987574 5.884650 2.433079 3.831967 15 C 3.720683 3.814927 5.626794 2.923926 5.021897 16 C 1.737433 4.190672 7.170044 2.938061 4.229656 17 C 1.715596 6.278313 9.534974 4.988502 5.865264 18 C 2.543126 6.299277 8.794416 4.084561 5.260333 19 C 8.189821 11.518091 12.267748 7.973480 9.028474 20 C 3.982413 7.579587 9.494199 4.756210 5.943130 21 C 4.703171 8.664363 10.843528 6.081382 6.940752 22 C 6.076482 9.888144 11.639454 6.962809 7.835153 23 C 6.764800 10.159790 11.227490 6.761009 7.865681 24 C 6.291205 9.254645 9.928247 5.596540 6.996547 25 C 4.975428 7.937384 8.991571 4.461704 5.984683 26 C 5.246043 2.374824 3.619987 2.348884 3.001193 27 C 6.417175 3.624638 2.345338 2.637190 3.612175 28 C 7.585791 4.080052 1.338131 4.022626 4.629572 29 C 7.818345 3.615858 2.346952 4.932886 5.117203 30 C 6.893051 2.343499 3.604924 4.785203 4.703512 31 C 5.569073 1.354863 4.063583 3.674889 3.686239 32 H 7.937900 6.962809 6.751042 4.709399 3.118295 33 H 6.803099 3.489880 4.763490 4.164105 2.137322 34 H 4.155299 4.775569 5.736693 0.973682 3.115671 35 H 2.840149 2.258885 6.215949 3.351961 4.126036 36 H 2.453373 7.187438 10.614168 6.052193 6.789982 37 H 4.428948 8.670681 11.367343 6.587777 7.206754 38 H 6.778182 10.749933 12.685349 7.987540 8.689618 39 H 7.116381 9.699387 9.771914 5.778066 7.315194 40 H 4.911500 7.319249 7.985791 3.600235 5.480273 41 H 6.564632 4.511349 2.593062 2.236711 3.702421 42 H 8.854136 4.505730 2.586261 5.975900 6.082648 43 H 7.323762 2.552232 4.506328 5.753575 5.442491 44 H 4.157452 2.306812 6.090331 3.354825 2.077631 45 H 3.481480 3.826021 6.745273 2.735488 2.035654 46 H 4.211289 4.651114 5.515645 2.569161 5.112908 47 H 3.483177 4.396326 6.601533 3.912427 5.936564 48 H 4.615689 3.492171 4.898584 3.310943 5.229932 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340943 6.321045 0.000000 9 N 8.993290 11.022426 7.623172 0.000000 10 C 1.320534 1.357555 5.615731 9.702940 0.000000 11 C 2.204910 1.317445 5.583158 11.157939 2.082321 12 C 2.418123 3.593573 3.333829 9.964119 3.456343 13 C 3.285344 4.348513 2.954339 9.976360 4.247257 14 C 4.581771 5.849134 2.474948 10.037632 5.682158 15 C 5.693214 6.839962 3.174209 10.358639 6.702291 16 C 4.650525 6.370728 1.302456 8.884086 5.912339 17 C 5.929041 7.971706 2.304212 7.761583 7.247704 18 C 5.119806 7.256032 1.376537 6.859501 6.414636 19 C 8.059076 10.155976 6.478421 1.161681 8.859223 20 C 5.473948 7.709462 2.457000 5.391651 6.673714 21 C 6.385277 8.648207 3.727507 4.830124 7.546574 22 C 7.093636 9.338944 4.870027 3.507946 8.134651 23 C 7.006539 9.182962 5.080947 2.591387 7.935476 24 C 6.179681 8.297534 4.239234 3.512038 7.101406 25 C 5.359479 7.519658 2.858690 4.834260 6.427752 26 C 4.036603 4.305327 4.417422 11.320616 4.632371 27 C 4.396498 4.328316 5.191050 11.506935 4.712002 28 C 5.485448 4.904492 6.542935 12.825814 5.567738 29 C 6.184124 5.422051 7.205711 13.902158 6.274270 30 C 5.934301 5.399244 6.674547 13.757634 6.213913 31 C 4.929903 4.865915 5.341757 12.530829 5.446256 32 H 2.098706 2.148566 6.223996 9.357224 1.081328 33 H 3.232983 2.146807 6.088811 12.119012 3.143459 34 H 3.106943 4.826338 1.961927 8.135971 4.195025 35 H 5.080117 6.129912 3.319105 10.934101 6.133262 36 H 6.794832 8.868262 3.346605 7.716498 8.101777 37 H 6.768163 9.004289 4.069464 5.634593 7.966444 38 H 7.928974 10.162259 5.831152 3.484718 8.942163 39 H 6.435941 8.413602 4.879572 3.492876 7.219967 40 H 4.950884 6.986098 2.505179 5.651434 5.987465 41 H 4.163739 4.335522 4.943151 10.708577 4.467788 42 H 7.129624 6.142082 8.281586 14.906457 7.097039 43 H 6.733371 6.106756 7.428066 14.660754 7.000926 44 H 3.250879 3.984201 4.059870 10.900757 4.122419 45 H 2.487660 4.185903 2.716085 9.138262 3.728531 46 H 5.559363 6.814844 2.986334 9.628164 6.538365 47 H 6.593622 7.846271 3.479728 10.549779 7.670558 48 H 6.047768 6.848061 4.177148 11.314947 6.911521 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324570 1.551602 0.000000 14 C 4.762073 2.547605 1.562550 0.000000 15 C 5.821621 3.911770 2.549809 1.531563 0.000000 16 C 5.411922 2.954069 2.511765 1.501184 2.480220 17 C 7.170994 4.752162 4.800025 3.910665 4.681103 18 C 6.593300 4.336874 4.250165 3.666145 4.352800 19 C 10.202775 8.888171 8.893337 8.907452 9.258994 20 C 7.271310 5.300905 5.255672 4.925310 5.481081 21 C 8.272311 6.345576 6.501997 6.139202 6.773104 22 C 9.127242 7.416877 7.563704 7.334290 7.885263 23 C 9.096401 7.600766 7.594311 7.530715 7.930755 24 C 8.191760 6.751627 6.558819 6.582100 6.864916 25 C 7.234103 5.558582 5.305973 5.221484 5.556749 26 C 3.230191 2.504414 1.521250 2.531928 2.999773 27 C 3.569457 3.558459 2.528499 3.625197 3.677368 28 C 4.230567 4.694253 3.802970 4.775321 4.685261 29 C 4.586207 5.051954 4.343664 5.125003 5.128690 30 C 4.321030 4.372162 3.842951 4.418884 4.665583 31 C 3.655494 3.097695 2.557468 3.116083 3.629431 32 H 3.125898 4.441735 5.175458 6.581344 7.545511 33 H 1.081481 2.862225 3.513124 4.834752 5.836083 34 H 4.224100 2.612094 1.920588 2.522130 3.114212 35 H 4.919241 2.756652 2.168321 1.093923 2.157349 36 H 8.097481 5.711054 5.859843 4.948263 5.682676 37 H 8.542736 6.506223 6.797156 6.307361 7.053590 38 H 9.975620 8.282303 8.528560 8.268697 8.867391 39 H 8.417523 7.205659 6.898355 7.057243 7.205218 40 H 6.667124 5.065714 4.582038 4.589950 4.777634 41 H 3.818508 3.793150 2.718169 3.868247 3.826082 42 H 5.414400 6.097524 5.427263 6.178230 6.098897 43 H 5.003300 5.053283 4.690700 5.090456 5.379710 44 H 2.758359 1.091994 2.186478 2.829829 4.238526 45 H 3.312800 1.091706 2.178383 2.733823 4.167884 46 H 5.954834 4.192831 2.758009 2.160460 1.092078 47 H 6.793772 4.714331 3.506118 2.173486 1.093149 48 H 5.798540 4.234345 2.812107 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227065 1.371079 0.000000 19 C 7.731680 6.613839 5.697839 0.000000 20 C 3.591268 2.536242 1.467994 4.229981 0.000000 21 C 4.719340 3.032381 2.501762 3.717439 1.401131 22 C 5.973005 4.409443 3.771988 2.451849 2.422369 23 C 6.318631 5.208983 4.268150 1.429709 2.800277 24 C 5.530934 4.941841 3.759073 2.453572 2.421995 25 C 4.147839 3.761058 2.481842 3.719791 1.400701 26 C 3.852794 6.226891 5.739578 10.265870 6.742927 27 C 4.873263 7.233869 6.554307 10.517445 7.367850 28 C 6.129246 8.526833 7.908894 11.856985 8.750565 29 C 6.570025 8.971556 8.541864 12.893601 9.534146 30 C 5.856050 8.187002 7.939917 12.698221 9.067043 31 C 4.508416 6.820096 6.580716 11.450630 7.731523 32 H 6.688295 7.830177 6.908277 8.609319 6.949190 33 H 5.700580 7.607676 7.159490 11.135424 7.986556 34 H 2.483587 4.219886 3.197876 7.076822 3.786488 35 H 2.118832 4.259064 4.327727 9.790433 5.694045 36 H 3.491324 1.080410 2.211999 6.608847 2.937753 37 H 4.827950 2.745138 2.728080 4.583869 2.160439 38 H 6.864518 5.076599 4.648539 2.669476 3.407053 39 H 6.172378 5.881481 4.629480 2.673094 3.406300 40 H 3.761170 4.026028 2.677766 4.596304 2.148630 41 H 4.897250 7.141825 6.286022 9.762331 6.913242 42 H 7.636809 10.040783 9.621032 13.913817 10.607285 43 H 6.494979 8.736935 8.632566 13.583272 9.834333 44 H 3.382136 5.117598 4.973220 9.809847 6.076335 45 H 2.537397 3.880321 3.478100 8.047453 4.408023 46 H 2.759004 4.803025 4.190981 8.565597 5.084147 47 H 2.698360 4.505255 4.412762 9.441853 5.596074 48 H 3.433129 5.713483 5.405730 10.231516 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412432 2.786964 2.411586 1.385470 0.000000 26 C 8.012624 9.050684 9.006029 7.897741 6.689873 27 C 8.695203 9.599915 9.356583 8.136439 7.054961 28 C 10.079016 10.984774 10.719847 9.480488 8.422916 29 C 10.824655 11.830404 11.693694 10.510573 9.371488 30 C 10.292298 11.397811 11.423675 10.334732 9.106934 31 C 8.933774 10.062867 10.147778 9.108598 7.848824 32 H 7.726369 8.140366 7.832464 7.055565 6.582460 33 H 9.019314 9.958274 9.980333 9.054451 8.016785 34 H 5.113296 5.994094 5.829334 4.705886 3.525510 35 H 6.797088 8.064160 8.390536 7.529040 6.155327 36 H 2.933260 4.254305 5.276110 5.284506 4.287118 37 H 1.085477 2.134140 3.389801 3.870900 3.400427 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154415 1.084848 2.148794 40 H 3.393084 3.871266 3.396392 2.145413 1.084335 41 H 8.258628 9.048266 8.672581 7.399962 6.420423 42 H 11.903655 12.898404 12.733802 11.531273 10.414134 43 H 11.011571 12.169548 12.280098 11.238602 9.978211 44 H 7.040271 8.188981 8.494844 7.714724 6.486256 45 H 5.352223 6.446508 6.739417 6.015314 4.828203 46 H 6.441312 7.424588 7.300441 6.139739 4.911878 47 H 6.796907 7.949356 8.099215 7.128054 5.817948 48 H 7.831939 8.930477 8.926186 7.808733 6.529250 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428168 1.386444 0.000000 30 C 2.442104 2.787224 2.384884 1.390764 0.000000 31 C 1.395184 2.381248 2.725466 2.394185 1.384443 32 H 5.611161 5.560111 6.390728 7.185765 7.225779 33 H 3.025430 3.438860 3.827315 3.878941 3.505838 34 H 3.193729 3.607718 4.993600 5.873770 5.631551 35 H 2.748977 4.031461 4.988180 5.038061 4.081651 36 H 7.280629 8.309331 9.596959 10.010459 9.180825 37 H 8.314900 9.137459 10.505989 11.136367 10.479791 38 H 10.029709 10.623270 12.008906 12.824314 12.346048 39 H 8.121701 8.175724 9.467912 10.592321 10.558342 40 H 5.868455 6.119160 7.467266 8.466207 8.293083 41 H 2.144729 1.082704 2.149708 3.405264 3.869826 42 H 3.906593 3.402538 2.144764 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715339 3.948752 4.877115 4.928623 4.004477 45 H 3.453041 4.474046 5.692971 6.109536 5.407960 46 H 3.322196 3.670045 4.771176 5.480147 5.254093 47 H 4.008771 4.737808 5.665788 5.992545 5.434383 48 H 2.662403 3.192093 3.949811 4.272443 3.887352 31 32 33 34 35 31 C 0.000000 32 H 6.490700 0.000000 33 H 3.052353 4.158301 0.000000 34 H 4.430689 4.822231 4.808066 0.000000 35 H 2.807476 7.106728 4.793414 3.518982 0.000000 36 H 7.816808 8.631765 8.543839 5.258339 5.204845 37 H 9.100187 8.215306 9.227711 5.649241 6.812180 38 H 10.996807 8.904171 10.812692 7.019745 8.936640 39 H 9.407902 7.081193 9.301168 4.984539 8.066291 40 H 7.091787 6.215264 7.405720 2.731330 5.606515 41 H 3.368341 5.172723 3.973082 3.164636 4.516604 42 H 3.389504 7.965490 4.643370 6.927123 6.047157 43 H 2.133472 8.032171 4.069643 6.551267 4.550154 44 H 2.775161 5.156291 2.734503 3.611918 2.594807 45 H 4.087953 4.572749 3.812813 2.518254 3.038790 46 H 4.258851 7.272837 6.122215 2.676378 3.059561 47 H 4.440082 8.507062 6.783163 3.933822 2.523653 48 H 3.086964 7.800599 5.645025 3.769908 2.476787 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718786 2.461848 0.000000 39 H 6.299341 4.955672 4.297980 0.000000 40 H 4.754581 4.294942 4.956053 2.478380 0.000000 41 H 8.218177 8.812484 10.093428 7.335938 5.439469 42 H 11.075720 12.220308 13.896822 11.572375 9.489718 43 H 9.680615 11.114281 13.085606 11.515850 9.207504 44 H 6.009825 7.058685 8.999970 8.226003 6.039493 45 H 4.786923 5.462737 7.270680 6.585746 4.512108 46 H 5.816224 6.879744 8.452536 6.364848 4.026452 47 H 5.399150 6.987017 8.883103 7.543815 5.152026 48 H 6.713363 8.115235 9.923419 8.071556 5.684170 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953654 2.529258 0.000000 44 H 4.433276 5.925577 4.483947 0.000000 45 H 4.548300 7.165868 6.054864 1.776250 0.000000 46 H 3.505794 6.443013 6.090417 4.754887 4.373850 47 H 4.904112 6.914494 6.016783 4.936839 4.823145 48 H 3.546389 5.176237 4.590426 4.427816 4.729062 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773246 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340531 0.0735364 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083971077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709817867 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000010 0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000022 0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000807 -0.000000750 -0.000000738 2 9 -0.000000019 -0.000000127 -0.000000556 3 9 0.000001091 0.000000704 0.000000208 4 8 0.000000004 0.000000890 -0.000000305 5 7 -0.000000280 0.000000943 0.000001365 6 7 -0.000000272 -0.000000397 -0.000000939 7 7 -0.000000322 -0.000000063 0.000000121 8 7 -0.000000444 -0.000000479 0.000001563 9 7 -0.000001025 0.000000369 -0.000000450 10 6 -0.000001765 0.000001073 0.000001582 11 6 -0.000000390 0.000000566 0.000000361 12 6 -0.000000547 -0.000000222 0.000000619 13 6 0.000000493 -0.000000249 -0.000000097 14 6 0.000000210 0.000000385 -0.000001222 15 6 0.000000876 0.000000713 -0.000000543 16 6 0.000000874 -0.000001079 0.000000294 17 6 -0.000000105 -0.000001266 0.000001090 18 6 0.000000085 0.000000048 -0.000001650 19 6 0.000000809 0.000000239 0.000000917 20 6 -0.000000534 -0.000000610 0.000000251 21 6 -0.000000619 -0.000000161 -0.000000068 22 6 -0.000000013 -0.000000477 -0.000000766 23 6 -0.000000600 0.000000051 -0.000000190 24 6 -0.000000203 0.000000197 0.000000868 25 6 -0.000000009 0.000000170 -0.000000121 26 6 0.000000205 -0.000000638 0.000000177 27 6 0.000000162 0.000000638 0.000000626 28 6 0.000000802 0.000000492 0.000000561 29 6 -0.000000104 0.000000713 0.000000169 30 6 -0.000000003 0.000000139 0.000000258 31 6 0.000000225 0.000000269 -0.000000339 32 1 -0.000001068 0.000000905 0.000000802 33 1 -0.000000537 0.000000148 0.000000390 34 1 0.000000452 -0.000000392 0.000000141 35 1 0.000000203 -0.000000856 -0.000000452 36 1 0.000000348 -0.000000828 -0.000001575 37 1 -0.000000298 -0.000000679 -0.000000611 38 1 -0.000000621 -0.000000316 -0.000000021 39 1 0.000000276 0.000000412 0.000000019 40 1 0.000000346 0.000000264 -0.000000152 41 1 0.000000749 0.000000361 0.000000468 42 1 0.000000566 0.000000541 -0.000000001 43 1 0.000000306 -0.000000166 -0.000000111 44 1 -0.000000469 -0.000000130 0.000000147 45 1 -0.000000270 -0.000000086 -0.000000858 46 1 0.000001337 -0.000000278 0.000000049 47 1 0.000000015 -0.000000937 -0.000000483 48 1 0.000000886 -0.000000047 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001765 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001540 RMS 0.000000318 Search for a local minimum. Step number 161 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 DE= 2.96D-11 DEPred=-5.00D-11 R=-5.91D-01 Trust test=-5.91D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00206 0.00269 0.00344 0.00383 0.00456 Eigenvalues --- 0.00751 0.00860 0.01010 0.01366 0.01540 Eigenvalues --- 0.01727 0.01806 0.01851 0.01951 0.01971 Eigenvalues --- 0.02055 0.02083 0.02135 0.02152 0.02161 Eigenvalues --- 0.02183 0.02211 0.02225 0.02246 0.02288 Eigenvalues --- 0.02311 0.02337 0.02412 0.02452 0.02490 Eigenvalues --- 0.02723 0.03502 0.03546 0.04660 0.04702 Eigenvalues --- 0.04775 0.05016 0.05182 0.05306 0.05510 Eigenvalues --- 0.05596 0.05793 0.06143 0.06584 0.07254 Eigenvalues --- 0.07620 0.08005 0.08216 0.09349 0.11325 Eigenvalues --- 0.11800 0.11903 0.13583 0.13961 0.14377 Eigenvalues --- 0.15051 0.15101 0.15285 0.15513 0.15559 Eigenvalues --- 0.15777 0.15820 0.15943 0.17017 0.17180 Eigenvalues --- 0.18232 0.18881 0.19297 0.19312 0.20541 Eigenvalues --- 0.21015 0.21496 0.21812 0.22022 0.22228 Eigenvalues --- 0.22568 0.22937 0.23058 0.23844 0.24155 Eigenvalues --- 0.24450 0.24892 0.25471 0.25907 0.26512 Eigenvalues --- 0.27941 0.28193 0.29846 0.30608 0.31262 Eigenvalues --- 0.31767 0.32438 0.33245 0.33623 0.33747 Eigenvalues --- 0.33894 0.34443 0.34578 0.34981 0.35012 Eigenvalues --- 0.35191 0.35387 0.35500 0.35533 0.35719 Eigenvalues --- 0.36055 0.36342 0.36510 0.36988 0.37182 Eigenvalues --- 0.37873 0.38526 0.39135 0.39593 0.40859 Eigenvalues --- 0.42552 0.42709 0.43909 0.44439 0.45107 Eigenvalues --- 0.45973 0.46248 0.46771 0.47243 0.47783 Eigenvalues --- 0.48297 0.48706 0.49450 0.50602 0.51511 Eigenvalues --- 0.51737 0.52518 0.53546 0.55285 0.56835 Eigenvalues --- 0.58459 0.63812 1.25307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.00865000D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06259467D-03 Quartic linear search produced a step of -0.60161. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 -0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 0.00000 1.96240 A9 2.01405 0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00001 -0.00000 1.91589 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 -0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 -0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 -0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 0.00000 -0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 0.00000 1.89407 A39 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0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 -0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 -0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 A76 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0.00000 -3.13765 D28 0.01338 -0.00000 -0.00000 -0.00000 -0.00000 0.01338 D29 -3.14086 -0.00000 -0.00000 -0.00000 -0.00001 -3.14087 D30 0.88566 -0.00000 0.00000 0.00001 0.00001 0.88567 D31 3.00944 0.00000 0.00000 0.00001 0.00002 3.00945 D32 -1.15991 0.00000 0.00000 0.00001 0.00002 -1.15990 D33 3.01982 -0.00000 0.00000 0.00001 0.00001 3.01984 D34 -1.13958 0.00000 0.00000 0.00002 0.00002 -1.13957 D35 0.97425 0.00000 0.00000 0.00001 0.00002 0.97427 D36 -1.16881 -0.00000 0.00000 0.00001 0.00002 -1.16879 D37 0.95497 0.00000 0.00000 0.00001 0.00002 0.95499 D38 3.06881 0.00000 0.00001 0.00001 0.00002 3.06883 D39 -1.01891 0.00000 0.00001 0.00000 0.00001 -1.01890 D40 1.10531 0.00000 0.00001 -0.00000 0.00001 1.10532 D41 -3.11270 0.00000 0.00001 0.00000 0.00001 -3.11269 D42 -3.13866 -0.00000 0.00001 0.00000 0.00001 -3.13866 D43 -1.01445 0.00000 0.00001 -0.00000 0.00001 -1.01444 D44 1.05073 0.00000 0.00001 0.00000 0.00001 1.05074 D45 1.04332 0.00000 0.00001 0.00000 0.00001 1.04332 D46 -3.11565 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-0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.363511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932662 6.655192 2 9 0 -2.048455 10.786321 2.831783 3 9 0 2.369586 9.510062 -0.033304 4 8 0 1.063263 8.401869 4.432473 5 7 0 1.116156 11.122838 5.115049 6 7 0 2.082062 10.826801 6.007278 7 7 0 2.796588 12.409271 4.554797 8 7 0 -0.504007 7.371628 6.474173 9 7 0 3.790329 4.335387 11.992561 10 6 0 3.063907 11.625431 5.630479 11 6 0 1.562588 12.059155 4.254258 12 6 0 -0.124546 10.393506 5.118205 13 6 0 -0.076253 9.167880 4.167954 14 6 0 -1.366542 8.305736 4.350767 15 6 0 -1.345540 7.084252 3.427066 16 6 0 -1.491306 7.859258 5.778580 17 6 0 -2.204451 7.262029 8.025261 18 6 0 -0.879868 7.033828 7.754591 19 6 0 3.001850 4.797987 11.275759 20 6 0 0.115777 6.469312 8.673840 21 6 0 -0.119561 6.404969 10.053566 22 6 0 0.820881 5.856422 10.908803 23 6 0 2.028326 5.364740 10.395356 24 6 0 2.278101 5.434424 9.019403 25 6 0 1.328990 5.981816 8.171420 26 6 0 0.036606 9.654008 2.730894 27 6 0 1.163763 9.344267 1.971468 28 6 0 1.277957 9.821955 0.674979 29 6 0 0.301312 10.612544 0.089008 30 6 0 -0.827807 10.929821 0.836438 31 6 0 -0.939403 10.449644 2.130137 32 1 0 4.007942 11.647185 6.157351 33 1 0 0.960218 12.445489 3.443395 34 1 0 0.944311 8.018630 5.319622 35 1 0 -2.230676 8.930538 4.106709 36 1 0 -2.751811 7.052566 8.932897 37 1 0 -1.038875 6.806158 10.468499 38 1 0 0.634314 5.812753 11.976574 39 1 0 3.215023 5.056854 8.623785 40 1 0 1.516968 6.032216 7.104692 41 1 0 1.949473 8.739799 2.406813 42 1 0 0.429796 10.968730 -0.926753 43 1 0 -1.624431 11.544371 0.431900 44 1 0 -0.941874 11.060914 4.837147 45 1 0 -0.279910 10.058416 6.145529 46 1 0 -0.449780 6.490518 3.621304 47 1 0 -2.227575 6.459931 3.592035 48 1 0 -1.333191 7.398120 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862875 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646097 4.234455 4.783068 0.000000 5 N 5.422765 3.916799 5.538743 2.805777 0.000000 6 N 5.875154 5.210238 6.189111 3.065657 1.347844 7 N 7.611274 5.392327 5.444118 4.367912 2.189211 8 N 2.554530 5.226132 7.428169 2.772413 4.306242 9 N 9.348536 12.634311 13.168797 9.007114 10.026010 10 C 7.164590 5.888383 6.085664 3.978587 2.076536 11 C 6.596568 4.084505 5.052950 3.695514 1.347943 12 C 4.077565 3.013877 5.791305 2.418210 1.439193 13 C 4.024875 2.879980 4.873375 1.398300 2.478042 14 C 2.843207 2.987577 5.884652 2.433079 3.831969 15 C 3.720682 3.814939 5.626800 2.923917 5.021893 16 C 1.737434 4.190671 7.170051 2.938070 4.229668 17 C 1.715597 6.278311 9.534985 4.988518 5.865289 18 C 2.543125 6.299273 8.794430 4.084576 5.260352 19 C 8.189818 11.518093 12.267776 7.973497 9.028507 20 C 3.982412 7.579584 9.494218 4.756228 5.943152 21 C 4.703171 8.664353 10.843542 6.081395 6.940766 22 C 6.076481 9.888136 11.639471 6.962822 7.835171 23 C 6.764797 10.159789 11.227515 6.761026 7.865710 24 C 6.291201 9.254649 9.928278 5.596560 6.996582 25 C 4.975423 7.937387 8.991599 4.461725 5.984714 26 C 5.246044 2.374825 3.619987 2.348882 3.001181 27 C 6.417180 3.624639 2.345338 2.637188 3.612157 28 C 7.585795 4.080052 1.338132 4.022623 4.629546 29 C 7.818346 3.615856 2.346953 4.932884 5.117173 30 C 6.893051 2.343497 3.604925 4.785202 4.703484 31 C 5.569072 1.354863 4.063583 3.674889 3.686219 32 H 7.937941 6.962789 6.750979 4.709396 3.118294 33 H 6.803102 3.489846 4.763453 4.164103 2.137322 34 H 4.155319 4.775574 5.736689 0.973682 3.115685 35 H 2.840152 2.258888 6.215945 3.351962 4.126041 36 H 2.453374 7.187436 10.614178 6.052209 6.790012 37 H 4.428949 8.670662 11.367347 6.587784 7.206755 38 H 6.778183 10.749922 12.685362 7.987551 8.689631 39 H 7.116375 9.699396 9.771950 5.778087 7.315233 40 H 4.911493 7.319256 7.985823 3.600258 5.480307 41 H 6.564639 4.511350 2.593062 2.236708 3.702409 42 H 8.854138 4.505729 2.586262 5.975898 6.082615 43 H 7.323760 2.552230 4.506329 5.753574 5.442462 44 H 4.157448 2.306818 6.090337 3.354827 2.077632 45 H 3.481512 3.826031 6.745258 2.735476 2.035654 46 H 4.211278 4.651132 5.515672 2.569155 5.112908 47 H 3.483177 4.396329 6.601536 3.912426 5.936566 48 H 4.615694 3.492192 4.898574 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340963 6.321058 0.000000 9 N 8.993345 11.022498 7.623168 0.000000 10 C 1.320533 1.357555 5.615752 9.703017 0.000000 11 C 2.204910 1.317445 5.583166 11.157991 2.082320 12 C 2.418122 3.593572 3.333825 9.964127 3.456342 13 C 3.285339 4.348504 2.954343 9.976369 4.247252 14 C 4.581775 5.849127 2.474950 10.037630 5.682158 15 C 5.693208 6.839944 3.174212 10.358625 6.702280 16 C 4.650545 6.370738 1.302456 8.884081 5.912357 17 C 5.929085 7.971739 2.304212 7.761578 7.247749 18 C 5.119841 7.256059 1.376535 6.859498 6.414673 19 C 8.059126 10.156039 6.478418 1.161681 8.859291 20 C 5.473987 7.709499 2.456998 5.391649 6.673761 21 C 6.385310 8.648238 3.727503 4.830126 7.546614 22 C 7.093672 9.338985 4.870022 3.507949 8.134700 23 C 7.006584 9.183016 5.080943 2.591387 7.935536 24 C 6.179730 8.297592 4.239231 3.512034 7.101470 25 C 5.359524 7.519706 2.858688 4.834257 6.427807 26 C 4.036586 4.305299 4.417427 11.320629 4.632349 27 C 4.396469 4.328274 5.191061 11.506956 4.711965 28 C 5.485408 4.904430 6.542946 12.825837 5.567686 29 C 6.184084 5.421984 7.205720 13.902177 6.274215 30 C 5.934268 5.399186 6.674552 13.757646 6.213867 31 C 4.929880 4.865876 5.341760 12.530839 5.446224 32 H 2.098706 2.148565 6.224022 9.357320 1.081327 33 H 3.232983 2.146807 6.088812 12.119056 3.143459 34 H 3.106955 4.826347 1.961944 8.135982 4.195037 35 H 5.080126 6.129906 3.319107 10.934101 6.133264 36 H 6.794882 8.868303 3.346603 7.716490 8.101830 37 H 6.768184 9.004306 4.069457 5.634598 7.966471 38 H 7.929006 10.162295 5.831147 3.484723 8.942207 39 H 6.435992 8.413667 4.879569 3.492871 7.220037 40 H 4.950928 6.986146 2.505178 5.651430 5.987519 41 H 4.163712 4.335489 4.943164 10.708602 4.467758 42 H 7.129580 6.142008 8.281596 14.906478 7.096978 43 H 6.733338 6.106697 7.428069 14.660763 7.000879 44 H 3.250877 3.984205 4.059854 10.900753 4.122419 45 H 2.487657 4.185904 2.716074 9.138255 3.728529 46 H 5.559357 6.814834 2.986329 9.628139 6.538358 47 H 6.593627 7.846259 3.479741 10.549773 7.670556 48 H 6.047747 6.848024 4.177149 11.314928 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549805 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171016 4.752171 4.800033 3.910668 4.681103 18 C 6.593317 4.336874 4.250169 3.666145 4.352799 19 C 10.202819 8.888176 8.893345 8.907451 9.258985 20 C 7.271335 5.300905 5.255678 4.925311 5.481080 21 C 8.272328 6.345568 6.501998 6.139201 6.773104 22 C 9.127266 7.416872 7.563706 7.334289 7.885260 23 C 9.096438 7.600768 7.594318 7.530714 7.930747 24 C 8.191802 6.751634 6.558829 6.582099 6.864907 25 C 7.234139 5.558587 5.305982 5.221483 5.556741 26 C 3.230169 2.504413 1.521249 2.531926 2.999771 27 C 3.569426 3.558454 2.528498 3.625197 3.677368 28 C 4.230522 4.694245 3.802969 4.775323 4.685268 29 C 4.586154 5.051945 4.343663 5.125006 5.128703 30 C 4.320981 4.372155 3.842950 4.418887 4.665598 31 C 3.655458 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175452 6.581346 7.545501 33 H 1.081481 2.862225 3.513115 4.834738 5.836064 34 H 4.224111 2.612099 1.920591 2.522133 3.114201 35 H 4.919234 2.756661 2.168322 1.093923 2.157348 36 H 8.097508 5.711067 5.859851 4.948265 5.682673 37 H 8.542738 6.506206 6.797150 6.307357 7.053592 38 H 9.975639 8.282294 8.528559 8.268695 8.867390 39 H 8.417572 7.205669 6.898367 7.057242 7.205204 40 H 6.667162 5.065723 4.582049 4.589949 4.777621 41 H 3.818489 3.793145 2.718168 3.868246 3.826077 42 H 5.414344 6.097515 5.427263 6.178234 6.098912 43 H 5.003251 5.053276 4.690700 5.090460 5.379727 44 H 2.758365 1.091995 2.186481 2.829826 4.238527 45 H 3.312802 1.091704 2.178379 2.733831 4.167884 46 H 5.954828 4.192828 2.758010 2.160460 1.092079 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401130 22 C 5.973001 4.409442 3.771987 2.451850 2.422367 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226895 5.739582 10.265882 6.742934 27 C 4.873268 7.233878 6.554316 10.517465 7.367865 28 C 6.129252 8.526842 7.908904 11.857007 8.750580 29 C 6.570029 8.971561 8.541871 12.893618 9.534156 30 C 5.856053 8.187004 7.939919 12.698232 9.067048 31 C 4.508418 6.820097 6.580716 11.450638 7.731526 32 H 6.688317 7.830230 6.908323 8.609405 6.949247 33 H 5.700576 7.607686 7.159497 11.135460 7.986571 34 H 2.483600 4.219908 3.197895 7.076834 3.786506 35 H 2.118834 4.259067 4.327728 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608839 2.937747 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148631 41 H 4.897256 7.141837 6.286035 9.762356 6.913261 42 H 7.636814 10.040789 9.621039 13.913836 10.607297 43 H 6.494980 8.736934 8.632565 13.583279 9.834334 44 H 3.382126 5.117587 4.973203 9.809839 6.076319 45 H 2.537406 3.880339 3.478098 8.047443 4.408015 46 H 2.758997 4.803013 4.190969 8.565577 5.084135 47 H 2.698367 4.505262 4.412771 9.441852 5.596082 48 H 3.433132 5.713487 5.405729 10.231502 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050687 9.006039 7.897755 6.689885 27 C 8.695211 9.599926 9.356601 8.136462 7.054982 28 C 10.079024 10.984786 10.719867 9.480513 8.422938 29 C 10.824658 11.830410 11.693709 10.510594 9.371507 30 C 10.292295 11.397810 11.423683 10.334746 9.106947 31 C 8.933770 10.062865 10.147783 9.108609 7.848833 32 H 7.726422 8.140429 7.832540 7.055643 6.582527 33 H 9.019321 9.958289 9.980361 9.054486 8.016812 34 H 5.113310 5.994107 5.829347 4.705900 3.525526 35 H 6.797087 8.064159 8.390535 7.529040 6.155327 36 H 2.933261 4.254303 5.276102 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258641 9.048282 8.672604 7.399990 6.420448 42 H 11.903659 12.898411 12.733819 11.531296 10.414154 43 H 11.011564 12.169544 12.280103 11.238613 9.978220 44 H 7.040244 8.188959 8.494832 7.714720 6.486249 45 H 5.352208 6.446493 6.739405 6.015304 4.828194 46 H 6.441301 7.424574 7.300422 6.139719 4.911859 47 H 6.796920 7.949365 8.099217 7.128051 5.817948 48 H 7.831937 8.930472 8.926174 7.808719 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611138 5.560072 6.390672 7.185706 7.225731 33 H 3.025407 3.438834 3.827273 3.878886 3.505783 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031456 4.988176 5.038058 4.081648 36 H 7.280633 8.309339 9.596966 10.010463 9.180825 37 H 8.314893 9.137458 10.505988 11.136360 10.479778 38 H 10.029710 10.623278 12.008914 12.824317 12.346044 39 H 8.121719 8.175750 9.467942 10.592347 10.558361 40 H 5.868472 6.119185 7.467293 8.466230 8.293101 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715348 3.948759 4.877122 4.928628 4.004482 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322209 3.670063 4.771203 5.480178 5.254122 47 H 4.008766 4.737806 5.665790 5.992550 5.434389 48 H 2.662393 3.192077 3.949806 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822244 4.808073 0.000000 35 H 2.807473 7.106733 4.793399 3.518988 0.000000 36 H 7.816809 8.631827 8.543852 5.258361 5.204849 37 H 9.100174 8.215346 9.227703 5.649252 6.812176 38 H 10.996802 8.904230 10.812702 7.019757 8.936639 39 H 9.407917 7.081277 9.301210 4.984550 8.066290 40 H 7.091800 6.215327 7.405750 2.731346 5.606514 41 H 3.368342 5.172690 3.973068 3.164632 4.516600 42 H 3.389503 7.965423 4.643314 6.927122 6.047155 43 H 2.133472 8.032122 4.069586 6.551269 4.550152 44 H 2.775168 5.156290 2.734510 3.611921 2.594813 45 H 4.087953 4.572745 3.812815 2.518248 3.038813 46 H 4.258872 7.272829 6.122208 2.676360 3.059560 47 H 4.440083 8.507063 6.783142 3.933823 2.523647 48 H 3.086976 7.800568 5.644995 3.769887 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956054 2.478379 0.000000 41 H 8.218187 8.812490 10.093441 7.335969 5.439498 42 H 11.075724 12.220301 13.896825 11.572404 9.489743 43 H 9.680613 11.114264 13.085598 11.515866 9.207519 44 H 6.009817 7.058646 8.999943 8.226005 6.039493 45 H 4.786946 5.462718 7.270663 6.585737 4.512101 46 H 5.816208 6.879734 8.452524 6.364824 4.026429 47 H 5.399153 6.987034 8.883116 7.543806 5.152020 48 H 6.713365 8.115236 9.923416 8.071536 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925582 4.483952 0.000000 45 H 4.548285 7.165858 6.054863 1.776249 0.000000 46 H 3.505805 6.443047 6.090447 4.754888 4.373840 47 H 4.904108 6.914501 6.016790 4.936839 4.823155 48 H 3.546363 5.176248 4.590450 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082914665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708760863 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000007 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000003 0.000004 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000923 -0.000000647 2 9 -0.000000066 -0.000000301 -0.000000215 3 9 0.000000763 0.000000871 0.000000439 4 8 0.000000103 0.000000308 0.000000053 5 7 -0.000000748 0.000000063 0.000000326 6 7 -0.000000625 0.000000370 0.000000454 7 7 -0.000000388 0.000000790 0.000000641 8 7 0.000000038 -0.000000247 -0.000000400 9 7 -0.000000066 0.000000243 0.000000449 10 6 -0.000000737 0.000000607 0.000000779 11 6 -0.000000719 0.000000188 0.000000624 12 6 -0.000000219 -0.000000029 0.000000039 13 6 0.000000191 0.000000094 0.000000045 14 6 0.000000168 -0.000000418 -0.000000288 15 6 0.000000590 -0.000000369 -0.000000358 16 6 0.000000030 -0.000000359 -0.000000312 17 6 -0.000000048 -0.000000678 -0.000000801 18 6 -0.000000305 -0.000000435 -0.000000093 19 6 -0.000000497 0.000000312 -0.000000041 20 6 -0.000000034 -0.000000182 -0.000000453 21 6 -0.000000413 -0.000000434 -0.000000157 22 6 -0.000000267 -0.000000329 0.000000038 23 6 -0.000000028 -0.000000039 0.000000214 24 6 0.000000106 0.000000203 0.000000046 25 6 0.000000195 -0.000000035 -0.000000052 26 6 0.000000115 0.000000225 0.000000125 27 6 0.000000544 0.000000419 0.000000177 28 6 0.000000475 0.000000628 0.000000116 29 6 0.000000604 0.000000343 0.000000068 30 6 0.000000330 0.000000074 -0.000000129 31 6 0.000000165 -0.000000105 -0.000000017 32 1 -0.000000815 0.000000774 0.000000842 33 1 -0.000000549 0.000000341 0.000000302 34 1 0.000000086 0.000000184 0.000000123 35 1 0.000000238 -0.000000516 -0.000000332 36 1 -0.000000320 -0.000000962 -0.000000547 37 1 -0.000000563 -0.000000682 -0.000000341 38 1 -0.000000566 -0.000000406 -0.000000190 39 1 0.000000179 0.000000433 0.000000275 40 1 0.000000226 0.000000147 0.000000095 41 1 0.000000488 0.000000559 0.000000319 42 1 0.000000552 0.000000457 0.000000270 43 1 0.000000196 -0.000000067 -0.000000135 44 1 -0.000000403 -0.000000373 -0.000000083 45 1 -0.000000499 -0.000000149 0.000000060 46 1 0.000000698 -0.000000024 -0.000000320 47 1 0.000000868 -0.000000388 -0.000000636 48 1 0.000000828 -0.000000182 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000418 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 0.000000056 Search for a local minimum. Step number 162 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 157 159 160 161 162 DE= -6.00D-11 DEPred=-8.36D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00075 0.00200 0.00321 0.00358 0.00495 Eigenvalues --- 0.00587 0.00802 0.00961 0.01124 0.01376 Eigenvalues --- 0.01475 0.01746 0.01820 0.01880 0.01946 Eigenvalues --- 0.02007 0.02023 0.02074 0.02138 0.02166 Eigenvalues --- 0.02176 0.02185 0.02210 0.02220 0.02235 Eigenvalues --- 0.02276 0.02321 0.02334 0.02462 0.02509 Eigenvalues --- 0.02648 0.02980 0.03556 0.04013 0.04567 Eigenvalues --- 0.04739 0.04939 0.05150 0.05246 0.05387 Eigenvalues --- 0.05527 0.05728 0.05876 0.06174 0.06902 Eigenvalues --- 0.07776 0.07957 0.08323 0.08930 0.10177 Eigenvalues --- 0.11701 0.12331 0.13302 0.13800 0.14169 Eigenvalues --- 0.14513 0.15020 0.15074 0.15351 0.15534 Eigenvalues --- 0.15674 0.15771 0.15950 0.16131 0.17069 Eigenvalues --- 0.17492 0.18257 0.19058 0.19500 0.20357 Eigenvalues --- 0.20516 0.21540 0.21776 0.21886 0.22016 Eigenvalues --- 0.22327 0.22782 0.23158 0.23593 0.24128 Eigenvalues --- 0.24501 0.24817 0.25275 0.26285 0.26663 Eigenvalues --- 0.28026 0.28152 0.29944 0.30233 0.30624 Eigenvalues --- 0.31347 0.31781 0.32907 0.33493 0.33608 Eigenvalues --- 0.34040 0.34320 0.34464 0.34687 0.34873 Eigenvalues --- 0.35174 0.35390 0.35444 0.35519 0.35858 Eigenvalues --- 0.36014 0.36116 0.36545 0.36914 0.37341 Eigenvalues --- 0.37491 0.38358 0.38717 0.39855 0.41666 Eigenvalues --- 0.42913 0.43340 0.43765 0.44277 0.45270 Eigenvalues --- 0.46365 0.46538 0.46830 0.47663 0.48109 Eigenvalues --- 0.48584 0.49253 0.50149 0.50943 0.51837 Eigenvalues --- 0.53402 0.53918 0.54431 0.56040 0.57986 Eigenvalues --- 0.58837 0.65391 1.24731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.93172876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51286416D-04 Quartic linear search produced a step of -0.14100. Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00001 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 -0.00000 -0.00001 -0.00001 2.26390 A6 1.78351 0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 -0.00000 0.00000 0.00000 1.91236 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93709 0.00000 0.00000 -0.00000 0.00000 1.93709 A28 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 -0.00000 -0.00000 2.16073 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 -0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98949 A46 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 0.00000 0.00000 0.00001 0.00001 2.20884 A48 2.11808 -0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 0.00000 0.00000 2.07785 A54 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 -0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 -0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 -0.00000 -0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 -0.00000 0.00001 0.00001 3.14458 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 -0.00001 -0.00001 0.00784 D4 -3.10852 -0.00000 -0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 0.00000 -0.00000 -0.00002 -0.00002 1.17168 D6 -0.94569 -0.00000 -0.00000 -0.00002 -0.00002 -0.94571 D7 -3.04305 -0.00000 -0.00000 -0.00002 -0.00002 -3.04307 D8 0.00975 -0.00000 -0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00000 0.00001 0.00001 3.06966 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00001 -0.00001 3.13149 D12 -3.06207 0.00000 -0.00000 -0.00000 -0.00000 -3.06207 D13 0.08158 -0.00000 -0.00000 -0.00001 -0.00001 0.08157 D14 -1.59786 -0.00000 -0.00000 0.00001 0.00001 -1.59784 D15 2.54297 0.00000 0.00000 0.00001 0.00001 2.54299 D16 0.49279 0.00000 0.00000 0.00001 0.00001 0.49280 D17 1.44374 -0.00000 0.00000 0.00002 0.00002 1.44376 D18 -0.69861 0.00000 0.00000 0.00002 0.00002 -0.69859 D19 -2.74879 0.00000 0.00000 0.00001 0.00002 -2.74878 D20 -0.00461 -0.00000 0.00000 -0.00001 -0.00001 -0.00462 D21 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 0.00000 -0.00000 0.00001 0.00001 -0.00233 D23 -3.13645 -0.00000 -0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 -0.00000 0.00000 -0.00001 -0.00001 0.00853 D25 -3.13522 0.00000 -0.00000 0.00000 0.00000 -3.13521 D26 -0.00698 -0.00000 -0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 0.00000 -0.00000 0.00000 0.00000 -3.13765 D28 0.01338 0.00000 0.00000 -0.00001 -0.00000 0.01337 D29 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 0.00000 -0.00000 0.00000 0.00000 0.88567 D31 3.00945 -0.00000 -0.00000 0.00000 0.00000 3.00945 D32 -1.15990 0.00000 -0.00000 0.00000 0.00000 -1.15989 D33 3.01984 0.00000 -0.00000 0.00001 0.00000 3.01984 D34 -1.13957 -0.00000 -0.00000 0.00001 0.00000 -1.13956 D35 0.97427 0.00000 -0.00000 0.00000 0.00000 0.97427 D36 -1.16879 -0.00000 -0.00000 0.00001 0.00001 -1.16879 D37 0.95499 -0.00000 -0.00000 0.00001 0.00000 0.95500 D38 3.06883 -0.00000 -0.00000 0.00001 0.00000 3.06883 D39 -1.01890 -0.00000 -0.00000 -0.00000 -0.00000 -1.01890 D40 1.10532 -0.00000 -0.00000 -0.00000 -0.00000 1.10531 D41 -3.11269 -0.00000 -0.00000 -0.00000 -0.00000 -3.11270 D42 -3.13866 0.00000 -0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 -0.00000 -0.00000 0.00000 -0.00000 -1.01444 D44 1.05074 -0.00000 -0.00000 -0.00000 -0.00000 1.05073 D45 1.04332 0.00000 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0.00000 -3.13189 D82 0.00364 -0.00000 -0.00000 0.00000 0.00000 0.00364 D83 0.00929 -0.00000 -0.00000 0.00000 0.00000 0.00929 D84 -3.13836 -0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 0.00000 -0.00000 0.00000 -0.00000 0.00648 D86 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 -0.00000 -0.00000 -0.00000 -3.11311 D88 0.01812 -0.00000 -0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 -0.00000 -0.00000 0.00001 0.00001 3.14128 D90 0.00287 -0.00000 -0.00000 0.00000 0.00000 0.00287 D91 0.00997 -0.00000 -0.00000 0.00000 0.00000 0.00997 D92 -3.12843 -0.00000 -0.00000 -0.00000 -0.00000 -3.12844 D93 3.13877 -0.00000 0.00000 -0.00001 -0.00001 3.13876 D94 -0.00093 0.00000 0.00000 -0.00001 -0.00001 -0.00094 D95 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 0.00000 0.00000 -0.00000 0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 -0.00000 -0.00000 0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 -0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 0.00000 -0.00000 0.00001 0.00000 -3.13269 D108 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00007 D109 -3.14120 -0.00000 -0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 -0.00000 -0.00000 -0.00000 0.00206 D111 0.01285 -0.00000 -0.00000 0.00000 0.00000 0.01285 D112 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 -0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.943262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989593 7.932650 6.655186 2 9 0 -2.048448 10.786329 2.831791 3 9 0 2.369585 9.510053 -0.033298 4 8 0 1.063259 8.401862 4.432485 5 7 0 1.116164 11.122828 5.115046 6 7 0 2.082076 10.826781 6.007263 7 7 0 2.796591 12.409261 4.554785 8 7 0 -0.504011 7.371636 6.474176 9 7 0 3.790325 4.335380 11.992549 10 6 0 3.063918 11.625415 5.630463 11 6 0 1.562585 12.059150 4.254257 12 6 0 -0.124542 10.393506 5.118208 13 6 0 -0.076255 9.167877 4.167959 14 6 0 -1.366546 8.305737 4.350769 15 6 0 -1.345546 7.084254 3.427068 16 6 0 -1.491313 7.859259 5.778580 17 6 0 -2.204458 7.262026 8.025258 18 6 0 -0.879873 7.033830 7.754593 19 6 0 3.001851 4.797993 11.275750 20 6 0 0.115776 6.469321 8.673839 21 6 0 -0.119575 6.404950 10.053562 22 6 0 0.820870 5.856404 10.908798 23 6 0 2.028328 5.364753 10.395350 24 6 0 2.278115 5.434467 9.019401 25 6 0 1.329001 5.981857 8.171420 26 6 0 0.036607 9.654005 2.730900 27 6 0 1.163762 9.344262 1.971474 28 6 0 1.277957 9.821949 0.674985 29 6 0 0.301313 10.612538 0.089013 30 6 0 -0.827803 10.929819 0.836443 31 6 0 -0.939399 10.449644 2.130144 32 1 0 4.007959 11.647164 6.157324 33 1 0 0.960210 12.445488 3.443400 34 1 0 0.944308 8.018640 5.319642 35 1 0 -2.230676 8.930542 4.106712 36 1 0 -2.751818 7.052561 8.932895 37 1 0 -1.038902 6.806111 10.468494 38 1 0 0.634294 5.812708 11.976565 39 1 0 3.215046 5.056919 8.623785 40 1 0 1.516986 6.032278 7.104696 41 1 0 1.949472 8.739792 2.406819 42 1 0 0.429798 10.968722 -0.926748 43 1 0 -1.624426 11.544372 0.431906 44 1 0 -0.941868 11.060914 4.837150 45 1 0 -0.279904 10.058420 6.145533 46 1 0 -0.449780 6.490526 3.621298 47 1 0 -2.227576 6.459927 3.592040 48 1 0 -1.333204 7.398125 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714632 5.418176 0.000000 4 O 4.646092 4.234456 4.783073 0.000000 5 N 5.422777 3.916791 5.538732 2.805769 0.000000 6 N 5.875171 5.210229 6.189087 3.065639 1.347843 7 N 7.611286 5.392312 5.444102 4.367911 2.189210 8 N 2.554529 5.226124 7.428162 2.772400 4.306233 9 N 9.348534 12.634298 13.168779 9.007094 10.025998 10 C 7.164605 5.888371 6.085642 3.978578 2.076534 11 C 6.596574 4.084489 5.052947 3.695517 1.347942 12 C 4.077576 3.013873 5.791302 2.418208 1.439192 13 C 4.024876 2.879979 4.873374 1.398300 2.478037 14 C 2.843205 2.987578 5.884649 2.433078 3.831967 15 C 3.720674 3.814942 5.626795 2.923917 5.021888 16 C 1.737432 4.190668 7.170047 2.938065 4.229668 17 C 1.715596 6.278308 9.534978 4.988508 5.865292 18 C 2.543126 6.299269 8.794424 4.084565 5.260349 19 C 8.189816 11.518078 12.267756 7.973474 9.028489 20 C 3.982413 7.579574 9.494206 4.756209 5.943140 21 C 4.703173 8.664353 10.843539 6.081387 6.940776 22 C 6.076483 9.888133 11.639464 6.962811 7.835176 23 C 6.764795 10.159774 11.227496 6.761002 7.865690 24 C 6.291198 9.254625 9.928249 5.596527 6.996540 25 C 4.975422 7.937365 8.991573 4.461691 5.984673 26 C 5.246044 2.374825 3.619985 2.348886 3.001173 27 C 6.417178 3.624638 2.345337 2.637194 3.612147 28 C 7.585792 4.080050 1.338131 4.022629 4.629536 29 C 7.818343 3.615856 2.346952 4.932889 5.117166 30 C 6.893050 2.343497 3.604924 4.785206 4.703478 31 C 5.569072 1.354863 4.063581 3.674891 3.686212 32 H 7.937961 6.962778 6.750949 4.709386 3.118293 33 H 6.803104 3.489828 4.763459 4.164110 2.137323 34 H 4.155316 4.775572 5.736697 0.973682 3.115666 35 H 2.840153 2.258888 6.215940 3.351960 4.126038 36 H 2.453376 7.187435 10.614172 6.052199 6.790017 37 H 4.428951 8.670672 11.367353 6.587785 7.206786 38 H 6.778185 10.749926 12.685362 7.987545 8.689650 39 H 7.116372 9.699366 9.771913 5.778047 7.315176 40 H 4.911490 7.319224 7.985787 3.600210 5.480243 41 H 6.564638 4.511350 2.593061 2.236715 3.702399 42 H 8.854134 4.505728 2.586260 5.975903 6.082608 43 H 7.323758 2.552229 4.506328 5.753577 5.442457 44 H 4.157460 2.306812 6.090333 3.354824 2.077632 45 H 3.481531 3.826028 6.745254 2.735471 2.035651 46 H 4.211276 4.651127 5.515654 2.569147 5.112894 47 H 3.483166 4.396341 6.601532 3.912422 5.936563 48 H 4.615682 3.492191 4.898576 3.310927 5.229913 6 7 8 9 10 6 N 0.000000 7 N 2.263729 0.000000 8 N 4.340954 6.321053 0.000000 9 N 8.993334 11.022495 7.623163 0.000000 10 C 1.320533 1.357557 5.615746 9.703011 0.000000 11 C 2.204911 1.317446 5.583157 11.157984 2.082322 12 C 2.418121 3.593569 3.333818 9.964117 3.456339 13 C 3.285329 4.348500 2.954334 9.976355 4.247245 14 C 4.581771 5.849124 2.474948 10.037622 5.682156 15 C 5.693198 6.839938 3.174214 10.358617 6.702273 16 C 4.650547 6.370739 1.302457 8.884077 5.912360 17 C 5.929094 7.971744 2.304211 7.761577 7.247758 18 C 5.119842 7.256061 1.376537 6.859494 6.414676 19 C 8.059108 10.156028 6.478412 1.161681 8.859278 20 C 5.473977 7.709492 2.456996 5.391646 6.673754 21 C 6.385327 8.648256 3.727503 4.830124 7.546635 22 C 7.093683 9.338999 4.870022 3.507947 8.134714 23 C 7.006565 9.183002 5.080938 2.591387 7.935521 24 C 6.179681 8.297553 4.239224 3.512034 7.101425 25 C 5.359476 7.519668 2.858682 4.834255 6.427764 26 C 4.036570 4.305288 4.417419 11.320615 4.632336 27 C 4.396447 4.328261 5.191054 11.506940 4.711947 28 C 5.485387 4.904414 6.542939 12.825821 5.567665 29 C 6.184068 5.421968 7.205713 13.902161 6.274198 30 C 5.934256 5.399171 6.674544 13.757632 6.213853 31 C 4.929868 4.865862 5.341752 12.530824 5.446211 32 H 2.098707 2.148566 6.224019 9.357318 1.081328 33 H 3.232984 2.146808 6.088802 12.119049 3.143461 34 H 3.106927 4.826336 1.961936 8.135964 4.195019 35 H 5.080122 6.129900 3.319103 10.934093 6.133260 36 H 6.794895 8.868311 3.346602 7.716487 8.101842 37 H 6.768225 9.004347 4.069460 5.634597 7.966516 38 H 7.929033 10.162326 5.831148 3.484721 8.942240 39 H 6.435924 8.413608 4.879561 3.492869 7.219970 40 H 4.950853 6.986083 2.505168 5.651428 5.987449 41 H 4.163689 4.335478 4.943159 10.708586 4.467739 42 H 7.129563 6.141992 8.281588 14.906462 7.096960 43 H 6.733328 6.106682 7.428060 14.660749 7.000866 44 H 3.250880 3.984200 4.059845 10.900743 4.122418 45 H 2.487659 4.185900 2.716070 9.138246 3.728527 46 H 5.559337 6.814818 2.986336 9.628135 6.538341 47 H 6.593618 7.846254 3.479740 10.549757 7.670550 48 H 6.047737 6.848018 4.177150 11.314923 6.911485 11 12 13 14 15 11 C 0.000000 12 C 2.523328 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762062 2.547610 1.562548 0.000000 15 C 5.821603 3.911771 2.549805 1.531563 0.000000 16 C 5.411926 2.954075 2.511766 1.501184 2.480220 17 C 7.171015 4.752173 4.800028 3.910664 4.681098 18 C 6.593314 4.336873 4.250164 3.666144 4.352800 19 C 10.202805 8.888161 8.893329 8.907441 9.258977 20 C 7.271324 5.300895 5.255667 4.925306 5.481078 21 C 8.272338 6.345575 6.501997 6.139200 6.773100 22 C 9.127273 7.416874 7.563702 7.334287 7.885256 23 C 9.096422 7.600752 7.594301 7.530705 7.930742 24 C 8.191764 6.751602 6.558803 6.582087 6.864904 25 C 7.234101 5.558555 5.305956 5.221472 5.556740 26 C 3.230163 2.504411 1.521249 2.531925 2.999769 27 C 3.569422 3.558452 2.528498 3.625195 3.677365 28 C 4.230516 4.694242 3.802968 4.775320 4.685264 29 C 4.586148 5.051943 4.343663 5.125002 5.128698 30 C 4.320972 4.372153 3.842950 4.418885 4.665594 31 C 3.655447 3.097689 2.557467 3.116083 3.629438 32 H 3.125900 4.441733 5.175446 6.581344 7.545493 33 H 1.081481 2.862219 3.513115 4.834734 5.836060 34 H 4.224101 2.612088 1.920590 2.522139 3.114216 35 H 4.919226 2.756662 2.168320 1.093922 2.157348 36 H 8.097510 5.711070 5.859848 4.948263 5.682670 37 H 8.542769 6.506229 6.797159 6.307360 7.053586 38 H 9.975660 8.282306 8.528562 8.268695 8.867384 39 H 8.417520 7.205628 6.898334 7.057228 7.205203 40 H 6.667103 5.065674 4.582010 4.589933 4.777624 41 H 3.818487 3.793143 2.718169 3.868245 3.826075 42 H 5.414338 6.097513 5.427262 6.178230 6.098905 43 H 5.003240 5.053274 4.690699 5.090457 5.379723 44 H 2.758356 1.091994 2.186479 2.829827 4.238527 45 H 3.312796 1.091703 2.178380 2.733837 4.167890 46 H 5.954815 4.192823 2.758001 2.160457 1.092078 47 H 6.793758 4.714337 3.506117 2.173489 1.093150 48 H 5.798508 4.234342 2.812097 2.169761 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431630 0.000000 18 C 2.227065 1.371079 0.000000 19 C 7.731671 6.613834 5.697832 0.000000 20 C 3.591266 2.536242 1.467993 4.229977 0.000000 21 C 4.719338 3.032381 2.501760 3.717438 1.401131 22 C 5.973002 4.409443 3.771985 2.451849 2.422368 23 C 6.318623 5.208978 4.268144 1.429709 2.800272 24 C 5.530924 4.941836 3.759068 2.453569 2.421992 25 C 4.147830 3.761054 2.481838 3.719787 1.400701 26 C 3.852792 6.226890 5.739577 10.265865 6.742923 27 C 4.873265 7.233872 6.554311 10.517446 7.367853 28 C 6.129249 8.526836 7.908899 11.856987 8.750568 29 C 6.570025 8.971555 8.541865 12.893600 9.534144 30 C 5.856048 8.186998 7.939914 12.698215 9.067037 31 C 4.508414 6.820092 6.580711 11.450621 7.731515 32 H 6.688323 7.830245 6.908330 8.609395 6.949244 33 H 5.700572 7.607681 7.159492 11.135446 7.986559 34 H 2.483602 4.219899 3.197886 7.076812 3.786488 35 H 2.118832 4.259065 4.327727 9.790424 5.694041 36 H 3.491324 1.080410 2.211996 6.608838 2.937750 37 H 4.827949 2.745138 2.728077 4.583872 2.160438 38 H 6.864517 5.076600 4.648537 2.669478 3.407052 39 H 6.172367 5.881475 4.629474 2.673090 3.406297 40 H 3.761158 4.026023 2.677762 4.596300 2.148629 41 H 4.897256 7.141833 6.286031 9.762337 6.913250 42 H 7.636809 10.040782 9.621033 13.913817 10.607285 43 H 6.494975 8.736929 8.632560 13.583262 9.834323 44 H 3.382126 5.117589 4.973200 9.809825 6.076308 45 H 2.537415 3.880347 3.478100 8.047429 4.408007 46 H 2.759001 4.803016 4.190976 8.565574 5.084140 47 H 2.698364 4.505254 4.412766 9.441838 5.596076 48 H 3.433128 5.713480 5.405729 10.231496 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785720 2.423099 1.400174 0.000000 25 C 2.412434 2.786964 2.411584 1.385469 0.000000 26 C 8.012624 9.050683 9.006022 7.897728 6.689859 27 C 8.695209 9.599921 9.356583 8.136433 7.054956 28 C 10.079022 10.984780 10.719848 9.480485 8.422912 29 C 10.824656 11.830405 11.693691 10.510566 9.371481 30 C 10.292294 11.397807 11.423666 10.334720 9.106922 31 C 8.933769 10.062861 10.147766 9.108582 7.848808 32 H 7.726449 8.140451 7.832528 7.055597 6.582485 33 H 9.019328 9.958293 9.980345 9.054450 8.016776 34 H 5.113301 5.994094 5.829325 4.705870 3.525495 35 H 6.797087 8.064157 8.390527 7.529027 6.155315 36 H 2.933257 4.254301 5.276103 5.284499 4.287113 37 H 1.085477 2.134142 3.389802 3.870901 3.400427 38 H 2.148723 1.084826 2.155049 3.404414 3.871738 39 H 3.870548 3.404781 2.154415 1.084848 2.148792 40 H 3.393085 3.871266 3.396390 2.145412 1.084335 41 H 8.258640 9.048277 8.672586 7.399962 6.420423 42 H 11.903656 12.898406 12.733800 11.531268 10.414128 43 H 11.011563 12.169541 12.280087 11.238587 9.978196 44 H 7.040251 8.188961 8.494816 7.714689 6.486219 45 H 5.352218 6.446497 6.739390 6.015273 4.828163 46 H 6.441303 7.424575 7.300422 6.139722 4.911865 47 H 6.796908 7.949352 8.099206 7.128047 5.817947 48 H 7.831934 8.930468 8.926170 7.808717 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407475 1.386402 0.000000 29 C 2.822839 2.428169 1.386444 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395184 2.381247 2.725465 2.394184 1.384443 32 H 5.611123 5.560050 6.390646 7.185685 7.225715 33 H 3.025405 3.438838 3.827276 3.878887 3.505777 34 H 3.193732 3.607722 4.993604 5.873774 5.631555 35 H 2.748969 4.031453 4.988172 5.038053 4.081644 36 H 7.280630 8.309335 9.596962 10.010460 9.180823 37 H 8.314901 9.137466 10.505995 11.136368 10.479787 38 H 10.029712 10.623279 12.008914 12.824318 12.346047 39 H 8.121685 8.175714 9.467906 10.592312 10.558327 40 H 5.868434 6.119147 7.467256 8.466194 8.293066 41 H 2.144729 1.082703 2.149707 3.405264 3.869826 42 H 3.906592 3.402539 2.144764 1.084041 2.166083 43 H 3.408503 3.871015 3.383734 2.166647 1.084405 44 H 2.715345 3.948756 4.877117 4.928625 4.004479 45 H 3.453035 4.474032 5.692956 6.109525 5.407955 46 H 3.322195 3.670047 4.771186 5.480161 5.254107 47 H 4.008768 4.737805 5.665789 5.992550 5.434392 48 H 2.662394 3.192080 3.949807 4.272448 3.887364 31 32 33 34 35 31 C 0.000000 32 H 6.490654 0.000000 33 H 3.052302 4.158302 0.000000 34 H 4.430692 4.822225 4.808068 0.000000 35 H 2.807470 7.106730 4.793389 3.518990 0.000000 36 H 7.816807 8.631846 8.543849 5.258351 5.204849 37 H 9.100183 8.215400 9.227728 5.649250 6.812181 38 H 10.996804 8.904272 10.812719 7.019749 8.936640 39 H 9.407884 7.081205 9.301162 4.984516 8.066275 40 H 7.091765 6.215256 7.405697 2.731302 5.606497 41 H 3.368341 5.172666 3.973074 3.164641 4.516598 42 H 3.389503 7.965400 4.643314 6.927127 6.047149 43 H 2.133472 8.032107 4.069577 6.551271 4.550148 44 H 2.775165 5.156291 2.734499 3.611910 2.594812 45 H 4.087951 4.572747 3.812807 2.518232 3.038818 46 H 4.258860 7.272811 6.122196 2.676375 3.059557 47 H 4.440088 8.507056 6.783141 3.933833 2.523655 48 H 3.086972 7.800560 5.644992 3.769906 2.476786 36 37 38 39 40 36 H 0.000000 37 H 2.313629 0.000000 38 H 4.718783 2.461851 0.000000 39 H 6.299333 4.955673 4.297980 0.000000 40 H 4.754574 4.294941 4.956054 2.478379 0.000000 41 H 8.218184 8.812497 10.093442 7.335932 5.439460 42 H 11.075719 12.220309 13.896827 11.572368 9.489707 43 H 9.680610 11.114273 13.085601 11.515833 9.207485 44 H 6.009821 7.058669 8.999956 8.225965 6.039446 45 H 4.786954 5.462745 7.270678 6.585698 4.512053 46 H 5.816212 6.879734 8.452523 6.364829 4.026440 47 H 5.399146 6.987016 8.883099 7.543806 5.152026 48 H 6.713359 8.115231 9.923411 8.071536 5.684155 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483948 0.000000 45 H 4.548283 7.165856 6.054860 1.776249 0.000000 46 H 3.505790 6.443029 6.090433 4.754881 4.373841 47 H 4.904106 6.914500 6.016795 4.936843 4.823163 48 H 3.546370 5.176243 4.590444 4.427819 4.729065 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340544 0.0735364 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5105812822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4731658153 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000013 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000812 -0.000000521 -0.000000060 2 9 -0.000000005 -0.000000520 -0.000000389 3 9 0.000001282 0.000000805 0.000000129 4 8 0.000000352 0.000000829 -0.000001108 5 7 -0.000002056 0.000001048 -0.000000568 6 7 -0.000000221 0.000001326 0.000001145 7 7 -0.000001613 0.000000099 0.000002288 8 7 -0.000001153 -0.000000311 0.000000113 9 7 -0.000000427 0.000000801 -0.000000025 10 6 -0.000000077 0.000000986 -0.000001326 11 6 0.000002134 0.000000351 0.000000875 12 6 -0.000000403 -0.000001773 -0.000000188 13 6 0.000000305 -0.000000184 0.000000488 14 6 0.000000098 0.000000070 -0.000000486 15 6 0.000000740 0.000000178 -0.000000549 16 6 0.000002263 -0.000001268 0.000000432 17 6 -0.000000569 -0.000001793 0.000001097 18 6 0.000000007 0.000001016 -0.000002363 19 6 0.000000233 -0.000000519 0.000000808 20 6 -0.000000967 -0.000000331 0.000001048 21 6 -0.000000402 -0.000000436 -0.000000406 22 6 -0.000000304 -0.000000249 -0.000000800 23 6 -0.000000293 -0.000000034 0.000000520 24 6 0.000000450 -0.000000090 0.000001137 25 6 -0.000000420 0.000000326 -0.000000718 26 6 0.000000306 -0.000000131 0.000000500 27 6 0.000000497 0.000000617 -0.000000054 28 6 0.000000534 0.000000069 0.000000356 29 6 0.000000477 0.000000641 0.000000001 30 6 -0.000000030 0.000000128 0.000000458 31 6 -0.000000360 0.000000387 -0.000000218 32 1 -0.000001266 0.000000716 0.000000766 33 1 -0.000000665 0.000000332 0.000000559 34 1 -0.000000149 -0.000000100 -0.000000152 35 1 -0.000000382 -0.000000307 -0.000000593 36 1 -0.000000206 -0.000000716 -0.000001478 37 1 0.000000005 -0.000000841 -0.000000485 38 1 -0.000000465 -0.000000347 0.000000020 39 1 0.000000623 0.000000295 0.000000019 40 1 0.000000319 0.000000127 -0.000000179 41 1 0.000000829 0.000000247 0.000000576 42 1 0.000000604 0.000000566 -0.000000116 43 1 0.000000314 -0.000000173 -0.000000128 44 1 -0.000000639 0.000000406 -0.000000054 45 1 -0.000000954 -0.000000535 0.000000646 46 1 0.000001022 -0.000000480 -0.000000176 47 1 0.000000715 -0.000000365 -0.000000574 48 1 0.000000732 -0.000000341 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002363 RMS 0.000000755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001831 RMS 0.000000396 Search for a local minimum. Step number 163 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 DE= 6.73D-11 DEPred=-4.94D-12 R=-1.36D+01 Trust test=-1.36D+01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00214 0.00267 0.00346 0.00381 0.00452 Eigenvalues --- 0.00697 0.00837 0.00976 0.01345 0.01516 Eigenvalues --- 0.01674 0.01813 0.01864 0.01969 0.01989 Eigenvalues --- 0.02055 0.02076 0.02130 0.02142 0.02159 Eigenvalues --- 0.02186 0.02207 0.02219 0.02252 0.02280 Eigenvalues --- 0.02300 0.02334 0.02378 0.02451 0.02490 Eigenvalues --- 0.02717 0.03521 0.03668 0.04665 0.04712 Eigenvalues --- 0.04837 0.05064 0.05151 0.05245 0.05522 Eigenvalues --- 0.05644 0.05767 0.06105 0.06678 0.07159 Eigenvalues --- 0.07554 0.07953 0.08104 0.09315 0.11308 Eigenvalues --- 0.11886 0.12382 0.13582 0.14039 0.14503 Eigenvalues --- 0.14974 0.15056 0.15267 0.15525 0.15603 Eigenvalues --- 0.15760 0.15801 0.15950 0.16910 0.17089 Eigenvalues --- 0.17566 0.18375 0.19509 0.19571 0.20330 Eigenvalues --- 0.21218 0.21405 0.21770 0.21993 0.22288 Eigenvalues --- 0.22699 0.22837 0.23018 0.23661 0.24108 Eigenvalues --- 0.24403 0.24890 0.25321 0.26396 0.26570 Eigenvalues --- 0.27414 0.28113 0.29670 0.30562 0.31024 Eigenvalues --- 0.31703 0.31871 0.33364 0.33663 0.33904 Eigenvalues --- 0.34045 0.34131 0.34548 0.34886 0.35117 Eigenvalues --- 0.35223 0.35400 0.35549 0.35700 0.35732 Eigenvalues --- 0.35972 0.36289 0.36703 0.36913 0.37271 Eigenvalues --- 0.37898 0.38768 0.39399 0.39751 0.41670 Eigenvalues --- 0.42909 0.43049 0.44167 0.44269 0.45348 Eigenvalues --- 0.46067 0.46232 0.46949 0.47252 0.47794 Eigenvalues --- 0.48073 0.48505 0.49370 0.50228 0.51040 Eigenvalues --- 0.52405 0.52581 0.53426 0.55549 0.57409 Eigenvalues --- 0.58733 0.63507 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.28743097D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14206163D-03 Quartic linear search produced a step of -0.84924. Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00001 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 -0.00000 0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00001 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 -0.00000 0.00000 -0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00001 1.95209 A16 1.91236 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93709 -0.00000 -0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 0.00000 1.88710 A30 1.91513 0.00000 -0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 -0.00000 0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98949 0.00000 0.00000 -0.00000 0.00000 1.98950 A46 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08478 A47 2.20884 -0.00000 -0.00001 0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.974475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932645 6.655187 2 9 0 -2.048450 10.786330 2.831786 3 9 0 2.369583 9.510054 -0.033306 4 8 0 1.063256 8.401857 4.432468 5 7 0 1.116168 11.122825 5.115050 6 7 0 2.082074 10.826776 6.007275 7 7 0 2.796606 12.409252 4.554803 8 7 0 -0.504012 7.371634 6.474174 9 7 0 3.790344 4.335423 11.992564 10 6 0 3.063923 11.625403 5.630479 11 6 0 1.562604 12.059145 4.254265 12 6 0 -0.124540 10.393502 5.118205 13 6 0 -0.076256 9.167876 4.167953 14 6 0 -1.366551 8.305740 4.350768 15 6 0 -1.345563 7.084260 3.427063 16 6 0 -1.491312 7.859258 5.778580 17 6 0 -2.204460 7.262013 8.025256 18 6 0 -0.879874 7.033825 7.754590 19 6 0 3.001861 4.798015 11.275761 20 6 0 0.115775 6.469316 8.673840 21 6 0 -0.119578 6.404939 10.053562 22 6 0 0.820869 5.856400 10.908799 23 6 0 2.028333 5.364760 10.395357 24 6 0 2.278122 5.434476 9.019408 25 6 0 1.329006 5.981860 8.171424 26 6 0 0.036605 9.654006 2.730893 27 6 0 1.163759 9.344261 1.971467 28 6 0 1.277955 9.821950 0.674978 29 6 0 0.301313 10.612544 0.089008 30 6 0 -0.827803 10.929825 0.836439 31 6 0 -0.939401 10.449648 2.130139 32 1 0 4.007959 11.647148 6.157348 33 1 0 0.960234 12.445488 3.443406 34 1 0 0.944305 8.018625 5.319622 35 1 0 -2.230680 8.930550 4.106717 36 1 0 -2.751821 7.052546 8.932890 37 1 0 -1.038908 6.806093 10.468493 38 1 0 0.634291 5.812705 11.976567 39 1 0 3.215058 5.056937 8.623793 40 1 0 1.516995 6.032283 7.104700 41 1 0 1.949467 8.739788 2.406811 42 1 0 0.429798 10.968730 -0.926752 43 1 0 -1.624425 11.544380 0.431902 44 1 0 -0.941863 11.060915 4.837145 45 1 0 -0.279908 10.058414 6.145529 46 1 0 -0.449801 6.490522 3.621287 47 1 0 -2.227597 6.459940 3.592039 48 1 0 -1.333225 7.398131 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862887 0.000000 3 F 8.714640 5.418178 0.000000 4 O 4.646099 4.234455 4.783067 0.000000 5 N 5.422782 3.916801 5.538741 2.805777 0.000000 6 N 5.875169 5.210239 6.189106 3.065655 1.347844 7 N 7.611291 5.392331 5.444120 4.367916 2.189211 8 N 2.554530 5.226130 7.428168 2.772408 4.306232 9 N 9.348538 12.634302 13.168785 9.007105 10.025979 10 C 7.164606 5.888386 6.085661 3.978587 2.076536 11 C 6.596586 4.084509 5.052954 3.695519 1.347943 12 C 4.077582 3.013878 5.791303 2.418211 1.439193 13 C 4.024882 2.879980 4.873375 1.398299 2.478042 14 C 2.843206 2.987578 5.884655 2.433079 3.831969 15 C 3.720670 3.814936 5.626805 2.923920 5.021895 16 C 1.737434 4.190674 7.170052 2.938068 4.229668 17 C 1.715597 6.278318 9.534986 4.988519 5.865299 18 C 2.543125 6.299275 8.794430 4.084575 5.260349 19 C 8.189820 11.518085 12.267766 7.973489 9.028479 20 C 3.982412 7.579583 9.494215 4.756223 5.943140 21 C 4.703172 8.664363 10.843549 6.081403 6.940779 22 C 6.076483 9.888142 11.639474 6.962827 7.835175 23 C 6.764799 10.159783 11.227507 6.761018 7.865685 24 C 6.291203 9.254634 9.928259 5.596541 6.996533 25 C 4.975424 7.937373 8.991582 4.461704 5.984668 26 C 5.246051 2.374825 3.619987 2.348882 3.001181 27 C 6.417184 3.624639 2.345338 2.637187 3.612156 28 C 7.585800 4.080052 1.338132 4.022623 4.629545 29 C 7.818353 3.615856 2.346953 4.932884 5.117174 30 C 6.893059 2.343497 3.604925 4.785202 4.703486 31 C 5.569081 1.354863 4.063583 3.674889 3.686221 32 H 7.937956 6.962792 6.750974 4.709396 3.118294 33 H 6.803120 3.489852 4.763462 4.164110 2.137322 34 H 4.155322 4.775574 5.736690 0.973682 3.115677 35 H 2.840152 2.258889 6.215950 3.351961 4.126039 36 H 2.453374 7.187444 10.614179 6.052210 6.790024 37 H 4.428950 8.670684 11.367365 6.587803 7.206794 38 H 6.778183 10.749933 12.685372 7.987561 8.689649 39 H 7.116377 9.699371 9.771920 5.778057 7.315163 40 H 4.911495 7.319232 7.985795 3.600219 5.480236 41 H 6.564641 4.511350 2.593063 2.236707 3.702406 42 H 8.854144 4.505729 2.586262 5.975898 6.082616 43 H 7.323769 2.552230 4.506329 5.753573 5.442465 44 H 4.157470 2.306816 6.090332 3.354826 2.077632 45 H 3.481530 3.826029 6.745258 2.735480 2.035654 46 H 4.211273 4.651124 5.515663 2.569154 5.112907 47 H 3.483156 4.396332 6.601544 3.912425 5.936566 48 H 4.615680 3.492183 4.898589 3.310930 5.229924 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340949 6.321050 0.000000 9 N 8.993305 11.022455 7.623168 0.000000 10 C 1.320533 1.357555 5.615740 9.702970 0.000000 11 C 2.204909 1.317445 5.583158 11.157956 2.082320 12 C 2.418122 3.593573 3.333817 9.964108 3.456342 13 C 3.285337 4.348507 2.954339 9.976359 4.247252 14 C 4.581773 5.849130 2.474951 10.037631 5.682158 15 C 5.693208 6.839949 3.174221 10.358641 6.702283 16 C 4.650543 6.370740 1.302456 8.884082 5.912356 17 C 5.929094 7.971748 2.304212 7.761581 7.247757 18 C 5.119836 7.256057 1.376536 6.859499 6.414669 19 C 8.059089 10.156000 6.478418 1.161681 8.859249 20 C 5.473971 7.709485 2.456998 5.391650 6.673744 21 C 6.385323 8.648251 3.727506 4.830126 7.546627 22 C 7.093674 9.338987 4.870025 3.507948 8.134701 23 C 7.006552 9.182984 5.080944 2.591387 7.935501 24 C 6.179667 8.297532 4.239229 3.512034 7.101402 25 C 5.359465 7.519653 2.858686 4.834258 6.427747 26 C 4.036584 4.305304 4.417424 11.320619 4.632349 27 C 4.396464 4.328278 5.191059 11.506945 4.711964 28 C 5.485405 4.904434 6.542945 12.825826 5.567685 29 C 6.184083 5.421990 7.205719 13.902166 6.274217 30 C 5.934268 5.399192 6.674550 13.757636 6.213870 31 C 4.929880 4.865881 5.341758 12.530829 5.446227 32 H 2.098706 2.148565 6.224009 9.357266 1.081327 33 H 3.232982 2.146807 6.088807 12.119026 3.143459 34 H 3.106943 4.826342 1.961941 8.135974 4.195028 35 H 5.080122 6.129907 3.319105 10.934098 6.133262 36 H 6.794894 8.868315 3.346603 7.716495 8.101841 37 H 6.768226 9.004348 4.069463 5.634596 7.966514 38 H 7.929025 10.162314 5.831150 3.484723 8.942226 39 H 6.435904 8.413579 4.879565 3.492872 7.219939 40 H 4.950840 6.986066 2.505173 5.651430 5.987429 41 H 4.163705 4.335491 4.943162 10.708591 4.467754 42 H 7.129579 6.142014 8.281595 14.906467 7.096979 43 H 6.733339 6.106704 7.428067 14.660753 7.000883 44 H 3.250879 3.984204 4.059849 10.900736 4.122420 45 H 2.487660 4.185904 2.716067 9.138238 3.728530 46 H 5.559354 6.814835 2.986346 9.628165 6.538357 47 H 6.593624 7.846263 3.479746 10.549786 7.670556 48 H 6.047753 6.848037 4.177159 11.314948 6.911501 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324567 1.551602 0.000000 14 C 4.762069 2.547607 1.562549 0.000000 15 C 5.821613 3.911770 2.549807 1.531563 0.000000 16 C 5.411930 2.954074 2.511769 1.501186 2.480221 17 C 7.171026 4.752182 4.800036 3.910668 4.681098 18 C 6.593315 4.336875 4.250169 3.666146 4.352804 19 C 10.202788 8.888158 8.893336 8.907451 9.259000 20 C 7.271323 5.300898 5.255675 4.925312 5.481089 21 C 8.272340 6.345581 6.502006 6.139205 6.773109 22 C 9.127269 7.416877 7.563710 7.334293 7.885268 23 C 9.096412 7.600753 7.594310 7.530714 7.930761 24 C 8.191752 6.751600 6.558810 6.582097 6.864926 25 C 7.234093 5.558555 5.305963 5.221481 5.556759 26 C 3.230175 2.504412 1.521249 2.531928 2.999772 27 C 3.569431 3.558452 2.528498 3.625199 3.677371 28 C 4.230527 4.694244 3.802969 4.775325 4.685271 29 C 4.586161 5.051945 4.343663 5.125008 5.128703 30 C 4.320988 4.372155 3.842951 4.418888 4.665595 31 C 3.655464 3.097691 2.557469 3.116086 3.629438 32 H 3.125897 4.441733 5.175452 6.581345 7.545502 33 H 1.081481 2.862225 3.513122 4.834744 5.836072 34 H 4.224107 2.612095 1.920589 2.522135 3.114211 35 H 4.919236 2.756658 2.168321 1.093923 2.157348 36 H 8.097520 5.711079 5.859855 4.948264 5.682668 37 H 8.542777 6.506240 6.797170 6.307365 7.053592 38 H 9.975656 8.282309 8.528569 8.268700 8.867395 39 H 8.417499 7.205621 6.898338 7.057237 7.205227 40 H 6.667092 5.065671 4.582016 4.589944 4.777646 41 H 3.818492 3.793143 2.718168 3.868248 3.826083 42 H 5.414351 6.097515 5.427263 6.178236 6.098911 43 H 5.003258 5.053277 4.690700 5.090461 5.379723 44 H 2.758362 1.091995 2.186479 2.829826 4.238525 45 H 3.312802 1.091705 2.178381 2.733830 4.167886 46 H 5.954829 4.192828 2.758007 2.160460 1.092078 47 H 6.793766 4.714333 3.506118 2.173487 1.093150 48 H 5.798524 4.234343 2.812101 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613838 5.697838 0.000000 20 C 3.591267 2.536241 1.467994 4.229981 0.000000 21 C 4.719340 3.032381 2.501763 3.717440 1.401131 22 C 5.973004 4.409443 3.771988 2.451850 2.422368 23 C 6.318628 5.208981 4.268149 1.429709 2.800276 24 C 5.530929 4.941839 3.759072 2.453570 2.421994 25 C 4.147833 3.761055 2.481840 3.719790 1.400701 26 C 3.852796 6.226899 5.739582 10.265873 6.742932 27 C 4.873269 7.233880 6.554316 10.517455 7.367861 28 C 6.129254 8.526844 7.908904 11.856997 8.750577 29 C 6.570031 8.971565 8.541871 12.893609 9.534154 30 C 5.856055 8.187009 7.939920 12.698223 9.067046 31 C 4.508420 6.820102 6.580717 11.450629 7.731524 32 H 6.688315 7.830238 6.908317 8.609356 6.949228 33 H 5.700581 7.607696 7.159497 11.135433 7.986562 34 H 2.483600 4.219910 3.197895 7.076826 3.786502 35 H 2.118834 4.259066 4.327727 9.790430 5.694043 36 H 3.491324 1.080408 2.211997 6.608844 2.937750 37 H 4.827951 2.745138 2.728081 4.583871 2.160438 38 H 6.864518 5.076599 4.648539 2.669479 3.407052 39 H 6.172370 5.881477 4.629478 2.673093 3.406299 40 H 3.761162 4.026025 2.677764 4.596302 2.148631 41 H 4.897256 7.141838 6.286034 9.762345 6.913257 42 H 7.636816 10.040792 9.621040 13.913826 10.607295 43 H 6.494983 8.736940 8.632567 13.583270 9.834332 44 H 3.382130 5.117602 4.973206 9.809824 6.076315 45 H 2.537408 3.880351 3.478099 8.047427 4.408009 46 H 2.759002 4.803016 4.190982 8.565601 5.084153 47 H 2.698363 4.505249 4.412769 9.441864 5.596085 48 H 3.433132 5.713481 5.405734 10.231520 6.524706 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012633 9.050692 9.006032 7.897737 6.689868 27 C 8.695218 9.599930 9.356593 8.136443 7.054964 28 C 10.079032 10.984790 10.719859 9.480495 8.422921 29 C 10.824666 11.830415 11.693702 10.510576 9.371490 30 C 10.292304 11.397815 11.423676 10.334729 9.106931 31 C 8.933779 10.062870 10.147776 9.108592 7.848817 32 H 7.726435 8.140429 7.832499 7.055566 6.582460 33 H 9.019334 9.958293 9.980339 9.054442 8.016772 34 H 5.113318 5.994110 5.829340 4.705881 3.525505 35 H 6.797089 8.064159 8.390533 7.529035 6.155321 36 H 2.933258 4.254303 5.276107 5.284502 4.287114 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258648 9.048285 8.672595 7.399970 6.420429 42 H 11.903667 12.898416 12.733811 11.531278 10.414138 43 H 11.011573 12.169550 12.280096 11.238597 9.978205 44 H 7.040260 8.188967 8.494820 7.714690 6.486221 45 H 5.352224 6.446501 6.739392 6.015272 4.828162 46 H 6.441314 7.424591 7.300446 6.139749 4.911888 47 H 6.796914 7.949363 8.099227 7.128072 5.817968 48 H 7.831944 8.930482 8.926191 7.808740 6.529257 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560069 6.390669 7.185707 7.225734 33 H 3.025416 3.438843 3.827283 3.878898 3.505794 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748974 4.031460 4.988181 5.038063 4.081652 36 H 7.280637 8.309341 9.596969 10.010468 9.180831 37 H 8.314913 9.137477 10.506007 11.136380 10.479799 38 H 10.029720 10.623288 12.008924 12.824327 12.346055 39 H 8.121691 8.175721 9.467912 10.592319 10.558334 40 H 5.868442 6.119155 7.467264 8.466203 8.293075 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715343 3.948754 4.877116 4.928623 4.004478 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322201 3.670055 4.771193 5.480166 5.254110 47 H 4.008770 4.737812 5.665797 5.992556 5.434393 48 H 2.662399 3.192091 3.949817 4.272455 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052321 4.158300 0.000000 34 H 4.430691 4.822234 4.808072 0.000000 35 H 2.807476 7.106730 4.793403 3.518988 0.000000 36 H 7.816815 8.631839 8.543865 5.258362 5.204847 37 H 9.100195 8.215391 9.227740 5.649269 6.812182 38 H 10.996813 8.904250 10.812718 7.019766 8.936640 39 H 9.407890 7.081166 9.301146 4.984522 8.066282 40 H 7.091774 6.215230 7.405691 2.731306 5.606507 41 H 3.368342 5.172684 3.973075 3.164632 4.516603 42 H 3.389504 7.965424 4.643325 6.927122 6.047159 43 H 2.133472 8.032126 4.069596 6.551268 4.550156 44 H 2.775165 5.156292 2.734506 3.611917 2.594809 45 H 4.087953 4.572748 3.812813 2.518246 3.038806 46 H 4.258862 7.272828 6.122210 2.676372 3.059560 47 H 4.440087 8.507061 6.783152 3.933828 2.523651 48 H 3.086973 7.800577 5.645008 3.769903 2.476789 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718784 2.461848 0.000000 39 H 6.299337 4.955672 4.297980 0.000000 40 H 4.754577 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812507 10.093450 7.335937 5.439465 42 H 11.075728 12.220321 13.896836 11.572376 9.489717 43 H 9.680619 11.114285 13.085609 11.515840 9.207494 44 H 6.009834 7.058683 8.999961 8.225961 6.039447 45 H 4.786960 5.462754 7.270681 6.585693 4.512050 46 H 5.816210 6.879743 8.452537 6.364858 4.026467 47 H 5.399137 6.987018 8.883108 7.543835 5.152052 48 H 6.713358 8.115238 9.923423 8.071562 5.684179 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925577 4.483948 0.000000 45 H 4.548286 7.165858 6.054862 1.776249 0.000000 46 H 3.505800 6.443035 6.090434 4.754884 4.373844 47 H 4.904114 6.914507 6.016794 4.936839 4.823154 48 H 3.546381 5.176251 4.590443 4.427818 4.729064 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340538 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085152633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710998889 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000004 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000117 -0.000000794 -0.000000694 2 9 -0.000000052 -0.000000373 -0.000000284 3 9 0.000000763 0.000000843 0.000000425 4 8 0.000000275 0.000000263 0.000000244 5 7 -0.000000457 0.000000259 0.000000339 6 7 -0.000000601 0.000000299 0.000000519 7 7 -0.000000662 0.000000622 0.000000665 8 7 0.000000100 -0.000000346 -0.000000013 9 7 -0.000000139 0.000000223 0.000000375 10 6 -0.000000791 0.000000514 0.000000812 11 6 -0.000000722 0.000000326 0.000000355 12 6 -0.000000350 -0.000000090 0.000000160 13 6 0.000000116 0.000000029 -0.000000082 14 6 0.000000274 -0.000000220 -0.000000328 15 6 0.000000769 -0.000000162 -0.000000442 16 6 0.000000047 -0.000000415 -0.000000368 17 6 -0.000000077 -0.000000827 -0.000000488 18 6 0.000000079 -0.000000428 -0.000000312 19 6 -0.000000269 0.000000303 0.000000150 20 6 -0.000000122 -0.000000331 -0.000000179 21 6 -0.000000290 -0.000000395 -0.000000344 22 6 -0.000000444 -0.000000246 -0.000000120 23 6 -0.000000208 -0.000000001 0.000000026 24 6 0.000000007 0.000000204 0.000000018 25 6 -0.000000023 0.000000036 0.000000058 26 6 0.000000241 0.000000082 -0.000000007 27 6 0.000000447 0.000000449 0.000000211 28 6 0.000000531 0.000000525 0.000000292 29 6 0.000000484 0.000000401 0.000000159 30 6 0.000000276 0.000000095 -0.000000028 31 6 0.000000113 -0.000000012 -0.000000085 32 1 -0.000000858 0.000000772 0.000000864 33 1 -0.000000545 0.000000307 0.000000334 34 1 0.000000122 0.000000124 -0.000000015 35 1 0.000000098 -0.000000518 -0.000000433 36 1 -0.000000262 -0.000000952 -0.000000677 37 1 -0.000000461 -0.000000664 -0.000000380 38 1 -0.000000527 -0.000000402 -0.000000148 39 1 0.000000213 0.000000416 0.000000281 40 1 0.000000276 0.000000151 0.000000083 41 1 0.000000479 0.000000579 0.000000285 42 1 0.000000578 0.000000475 0.000000182 43 1 0.000000218 -0.000000088 -0.000000127 44 1 -0.000000415 -0.000000188 0.000000008 45 1 -0.000000456 -0.000000202 -0.000000066 46 1 0.000000759 -0.000000067 -0.000000237 47 1 0.000000739 -0.000000423 -0.000000618 48 1 0.000000842 -0.000000158 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000952 RMS 0.000000409 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 164 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 72 73 74 75 76 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 139 141 142 143 144 145 146 148 150 151 152 153 154 155 157 159 160 161 162 163 164 DE= -9.60D-11 DEPred=-8.97D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00199 0.00297 0.00350 0.00398 0.00462 Eigenvalues --- 0.00669 0.00792 0.01100 0.01298 0.01424 Eigenvalues --- 0.01693 0.01751 0.01820 0.01934 0.02002 Eigenvalues --- 0.02038 0.02062 0.02130 0.02142 0.02153 Eigenvalues --- 0.02181 0.02199 0.02227 0.02241 0.02268 Eigenvalues --- 0.02304 0.02339 0.02361 0.02459 0.02556 Eigenvalues --- 0.02676 0.03341 0.03459 0.04647 0.04664 Eigenvalues --- 0.04872 0.04978 0.05185 0.05331 0.05517 Eigenvalues --- 0.05618 0.05753 0.06270 0.06379 0.06759 Eigenvalues --- 0.07160 0.07938 0.08292 0.09239 0.11455 Eigenvalues --- 0.11813 0.12484 0.13780 0.13947 0.14438 Eigenvalues --- 0.14942 0.15077 0.15185 0.15488 0.15573 Eigenvalues --- 0.15764 0.15817 0.15941 0.16936 0.17216 Eigenvalues --- 0.17975 0.18576 0.19398 0.19650 0.20651 Eigenvalues --- 0.21128 0.21581 0.21795 0.22026 0.22357 Eigenvalues --- 0.22468 0.22883 0.23093 0.23790 0.24265 Eigenvalues --- 0.24422 0.24881 0.25345 0.26210 0.26587 Eigenvalues --- 0.27838 0.28394 0.29533 0.30493 0.31118 Eigenvalues --- 0.31450 0.32311 0.32859 0.33535 0.33790 Eigenvalues --- 0.33959 0.34404 0.34599 0.34960 0.35114 Eigenvalues --- 0.35274 0.35381 0.35415 0.35619 0.35709 Eigenvalues --- 0.35950 0.36300 0.36539 0.37060 0.37373 Eigenvalues --- 0.37814 0.38688 0.39388 0.40123 0.41359 Eigenvalues --- 0.42497 0.43604 0.43804 0.44831 0.45539 Eigenvalues --- 0.46128 0.46656 0.46817 0.47464 0.48053 Eigenvalues --- 0.48182 0.49056 0.49558 0.51375 0.52068 Eigenvalues --- 0.52377 0.53306 0.53865 0.55182 0.57933 Eigenvalues --- 0.59246 0.64427 1.25861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.03371386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99497568D-03 Quartic linear search produced a step of -0.02046. Iteration 1 RMS(Cart)= 0.00001249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.381749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932651 6.655189 2 9 0 -2.048455 10.786326 2.831784 3 9 0 2.369583 9.510059 -0.033305 4 8 0 1.063258 8.401864 4.432471 5 7 0 1.116162 11.122829 5.115052 6 7 0 2.082062 10.826787 6.007285 7 7 0 2.796604 12.409251 4.554805 8 7 0 -0.504010 7.371631 6.474173 9 7 0 3.790340 4.335411 11.992560 10 6 0 3.063914 11.625411 5.630489 11 6 0 1.562603 12.059142 4.254262 12 6 0 -0.124545 10.393505 5.118205 13 6 0 -0.076256 9.167879 4.167953 14 6 0 -1.366547 8.305738 4.350766 15 6 0 -1.345551 7.084256 3.427064 16 6 0 -1.491310 7.859257 5.778579 17 6 0 -2.204456 7.262020 8.025257 18 6 0 -0.879871 7.033827 7.754589 19 6 0 3.001859 4.798006 11.275758 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119568 6.404957 10.053562 22 6 0 0.820877 5.856415 10.908800 23 6 0 2.028332 5.364754 10.395355 24 6 0 2.278113 5.434453 9.019404 25 6 0 1.328998 5.981839 8.171420 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163760 9.344265 1.971467 28 6 0 1.277955 9.821954 0.674978 29 6 0 0.301311 10.612545 0.089008 30 6 0 -0.827806 10.929824 0.836438 31 6 0 -0.939404 10.449647 2.130138 32 1 0 4.007947 11.647159 6.157364 33 1 0 0.960238 12.445479 3.443397 34 1 0 0.944306 8.018628 5.319622 35 1 0 -2.230679 8.930543 4.106712 36 1 0 -2.751816 7.052554 8.932893 37 1 0 -1.038890 6.806128 10.468495 38 1 0 0.634305 5.812734 11.976569 39 1 0 3.215041 5.056898 8.623786 40 1 0 1.516981 6.032250 7.104694 41 1 0 1.949469 8.739795 2.406812 42 1 0 0.429795 10.968731 -0.926753 43 1 0 -1.624430 11.544376 0.431901 44 1 0 -0.941869 11.060917 4.837144 45 1 0 -0.279915 10.058416 6.145529 46 1 0 -0.449795 6.490515 3.621301 47 1 0 -2.227590 6.459940 3.592030 48 1 0 -1.333199 7.398124 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422772 3.916803 5.538744 2.805774 0.000000 6 N 5.875156 5.210241 6.189117 3.065657 1.347844 7 N 7.611282 5.392335 5.444117 4.367906 2.189211 8 N 2.554530 5.226131 7.428168 2.772410 4.306234 9 N 9.348537 12.634305 13.168788 9.007107 10.025986 10 C 7.164593 5.888389 6.085669 3.978583 2.076536 11 C 6.596578 4.084512 5.052947 3.695508 1.347943 12 C 4.077574 3.013877 5.791304 2.418210 1.439193 13 C 4.024879 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720676 3.814938 5.626802 2.923919 5.021894 16 C 1.737434 4.190673 7.170051 2.938069 4.229666 17 C 1.715597 6.278315 9.534985 4.988518 5.865291 18 C 2.543125 6.299274 8.794429 4.084575 5.260346 19 C 8.189819 11.518087 12.267768 7.973490 9.028485 20 C 3.982412 7.579583 9.494215 4.756224 5.943141 21 C 4.703172 8.664357 10.843544 6.081397 6.940766 22 C 6.076482 9.888138 11.639470 6.962823 7.835166 23 C 6.764798 10.159785 11.227509 6.761020 7.865690 24 C 6.291201 9.254641 9.928267 5.596549 6.996551 25 C 4.975423 7.937379 8.991589 4.461713 5.984686 26 C 5.246048 2.374825 3.619987 2.348882 3.001183 27 C 6.417182 3.624639 2.345338 2.637188 3.612158 28 C 7.585798 4.080052 1.338132 4.022623 4.629548 29 C 7.818350 3.615856 2.346953 4.932884 5.117177 30 C 6.893055 2.343497 3.604925 4.785202 4.703489 31 C 5.569077 1.354863 4.063583 3.674889 3.686223 32 H 7.937943 6.962795 6.750986 4.709393 3.118294 33 H 6.803115 3.489856 4.763444 4.164097 2.137322 34 H 4.155319 4.775574 5.736690 0.973682 3.115678 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187440 10.614178 6.052209 6.790015 37 H 4.428950 8.670672 11.367355 6.587791 7.206768 38 H 6.778183 10.749926 12.685365 7.987554 8.689632 39 H 7.116375 9.699383 9.771933 5.778070 7.315192 40 H 4.911493 7.319244 7.985808 3.600238 5.480267 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586262 5.975898 6.082619 43 H 7.323765 2.552230 4.506329 5.753574 5.442467 44 H 4.157463 2.306816 6.090332 3.354826 2.077632 45 H 3.481519 3.826028 6.745259 2.735479 2.035653 46 H 4.211270 4.651133 5.515677 2.569160 5.112910 47 H 3.483169 4.396326 6.601537 3.912428 5.936566 48 H 4.615690 3.492191 4.898575 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340951 6.321047 0.000000 9 N 8.993314 11.022459 7.623167 0.000000 10 C 1.320533 1.357555 5.615739 9.702976 0.000000 11 C 2.204910 1.317445 5.583157 11.157961 2.082320 12 C 2.418122 3.593573 3.333821 9.964115 3.456341 13 C 3.285340 4.348503 2.954340 9.976362 4.247251 14 C 4.581774 5.849127 2.474951 10.037629 5.682157 15 C 5.693208 6.839944 3.174216 10.358632 6.702280 16 C 4.650540 6.370736 1.302456 8.884081 5.912352 17 C 5.929082 7.971739 2.304212 7.761579 7.247745 18 C 5.119831 7.256051 1.376536 6.859499 6.414662 19 C 8.059096 10.156003 6.478417 1.161681 8.859253 20 C 5.473970 7.709482 2.456998 5.391649 6.673740 21 C 6.385305 8.648234 3.727504 4.830126 7.546607 22 C 7.093661 9.338973 4.870023 3.507948 8.134685 23 C 7.006558 9.182985 5.080943 2.591387 7.935503 24 C 6.179690 8.297547 4.239230 3.512034 7.101422 25 C 5.359487 7.519667 2.858687 4.834257 6.427765 26 C 4.036589 4.305301 4.417425 11.320622 4.632352 27 C 4.396473 4.328273 5.191059 11.506948 4.711969 28 C 5.485415 4.904432 6.542945 12.825829 5.567692 29 C 6.184091 5.421991 7.205719 13.902169 6.274224 30 C 5.934274 5.399195 6.674551 13.757639 6.213876 31 C 4.929885 4.865883 5.341759 12.530832 5.446231 32 H 2.098706 2.148565 6.224007 9.357271 1.081327 33 H 3.232983 2.146807 6.088806 12.119030 3.143459 34 H 3.106948 4.826336 1.961941 8.135976 4.195028 35 H 5.080124 6.129908 3.319105 10.934099 6.133264 36 H 6.794880 8.868304 3.346603 7.716492 8.101827 37 H 6.768193 9.004318 4.069460 5.634597 7.966479 38 H 7.929002 10.162291 5.831148 3.484723 8.942200 39 H 6.435941 8.413608 4.879567 3.492871 7.219974 40 H 4.950880 6.986094 2.505175 5.651430 5.987465 41 H 4.163715 4.335484 4.943163 10.708594 4.467758 42 H 7.129588 6.142016 8.281595 14.906470 7.096988 43 H 6.733344 6.106708 7.428068 14.660756 7.000889 44 H 3.250877 3.984206 4.059854 10.900744 4.122419 45 H 2.487657 4.185904 2.716071 9.138246 3.728529 46 H 5.559359 6.814835 2.986332 9.628147 6.538359 47 H 6.593627 7.846258 3.479749 10.549788 7.670556 48 H 6.047747 6.848023 4.177152 11.314933 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480221 17 C 7.171019 4.752176 4.800034 3.910668 4.681100 18 C 6.593312 4.336874 4.250169 3.666146 4.352801 19 C 10.202792 8.888165 8.893339 8.907450 9.258991 20 C 7.271322 5.300901 5.255675 4.925311 5.481083 21 C 8.272327 6.345573 6.502001 6.139203 6.773106 22 C 9.127259 7.416873 7.563706 7.334290 7.885263 23 C 9.096414 7.600758 7.594312 7.530713 7.930753 24 C 8.191766 6.751616 6.558818 6.582097 6.864915 25 C 7.234107 5.558570 5.305972 5.221481 5.556749 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569423 3.558453 2.528498 3.625198 3.677370 28 C 4.230521 4.694245 3.802969 4.775324 4.685269 29 C 4.586158 5.051945 4.343663 5.125007 5.128703 30 C 4.320988 4.372155 3.842951 4.418888 4.665597 31 C 3.655464 3.097691 2.557468 3.116086 3.629440 32 H 3.125897 4.441733 5.175452 6.581343 7.545500 33 H 1.081481 2.862226 3.513114 4.834740 5.836065 34 H 4.224101 2.612097 1.920590 2.522133 3.114205 35 H 4.919237 2.756660 2.168321 1.093923 2.157348 36 H 8.097513 5.711073 5.859853 4.948265 5.682670 37 H 8.542752 6.506221 6.797159 6.307360 7.053591 38 H 9.975639 8.282299 8.528563 8.268697 8.867392 39 H 8.417524 7.205644 6.898351 7.057238 7.205214 40 H 6.667119 5.065697 4.582032 4.589946 4.777632 41 H 3.818482 3.793144 2.718168 3.868246 3.826079 42 H 5.414348 6.097515 5.427263 6.178235 6.098912 43 H 5.003260 5.053276 4.690700 5.090461 5.379726 44 H 2.758366 1.091994 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954829 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265876 6.742932 27 C 4.873268 7.233878 6.554316 10.517457 7.367862 28 C 6.129253 8.526842 7.908904 11.856999 8.750577 29 C 6.570030 8.971563 8.541871 12.893611 9.534154 30 C 5.856054 8.187006 7.939919 12.698225 9.067046 31 C 4.508419 6.820099 6.580716 11.450632 7.731524 32 H 6.688311 7.830224 6.908309 8.609359 6.949223 33 H 5.700578 7.607692 7.159495 11.135436 7.986562 34 H 2.483599 4.219908 3.197894 7.076828 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286033 9.762348 6.913258 42 H 7.636815 10.040790 9.621039 13.913829 10.607295 43 H 6.494982 8.736937 8.632566 13.583273 9.834332 44 H 3.382131 5.117598 4.973207 9.809831 6.076318 45 H 2.537407 3.880344 3.478098 8.047435 4.408012 46 H 2.758995 4.803008 4.190969 8.565583 5.084138 47 H 2.698368 4.505260 4.412776 9.441866 5.596091 48 H 3.433132 5.713485 5.405731 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006034 7.897745 6.689876 27 C 8.695213 9.599926 9.356595 8.136451 7.054972 28 C 10.079027 10.984786 10.719861 9.480502 8.422929 29 C 10.824661 11.830411 11.693703 10.510583 9.371498 30 C 10.292298 11.397811 11.423678 10.334736 9.106938 31 C 8.933773 10.062866 10.147778 9.108599 7.848824 32 H 7.726411 8.140410 7.832500 7.055588 6.582479 33 H 9.019323 9.958285 9.980341 9.054454 8.016784 34 H 5.113312 5.994106 5.829342 4.705889 3.525514 35 H 6.797088 8.064158 8.390533 7.529036 6.155323 36 H 2.933260 4.254303 5.276105 5.284498 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048282 8.672597 7.399978 6.420437 42 H 11.903662 12.898412 12.733813 11.531286 10.414145 43 H 11.011567 12.169546 12.280098 11.238604 9.978212 44 H 7.040253 8.188963 8.494826 7.714705 6.486236 45 H 5.352215 6.446496 6.739398 6.015289 4.828179 46 H 6.441301 7.424576 7.300428 6.139728 4.911867 47 H 6.796924 7.949372 8.099230 7.128069 5.817965 48 H 7.831939 8.930474 8.926178 7.808724 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611142 5.560076 6.390679 7.185717 7.225741 33 H 3.025405 3.438826 3.827267 3.878886 3.505788 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038061 4.081650 36 H 7.280635 8.309340 9.596967 10.010466 9.180829 37 H 8.314902 9.137466 10.505996 11.136369 10.479788 38 H 10.029713 10.623281 12.008917 12.824320 12.346048 39 H 8.121704 8.175734 9.467925 10.592331 10.558346 40 H 5.868456 6.119169 7.467278 8.466216 8.293087 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928623 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322212 3.670068 4.771207 5.480181 5.254124 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662392 3.192077 3.949806 4.272451 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822234 4.808065 0.000000 35 H 2.807475 7.106731 4.793404 3.518987 0.000000 36 H 7.816812 8.631822 8.543861 5.258360 5.204848 37 H 9.100183 8.215352 9.227719 5.649259 6.812179 38 H 10.996806 8.904219 10.812704 7.019759 8.936639 39 H 9.407902 7.081206 9.301167 4.984535 8.066285 40 H 7.091786 6.215268 7.405712 2.731325 5.606510 41 H 3.368342 5.172692 3.973057 3.164632 4.516601 42 H 3.389504 7.965435 4.643314 6.927122 6.047157 43 H 2.133472 8.032133 4.069595 6.551268 4.550154 44 H 2.775165 5.156291 2.734512 3.611919 2.594813 45 H 4.087952 4.572745 3.812816 2.518249 3.038808 46 H 4.258874 7.272830 6.122209 2.676367 3.059560 47 H 4.440081 8.507062 6.783143 3.933829 2.523646 48 H 3.086974 7.800567 5.644994 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299332 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812497 10.093443 7.335951 5.439480 42 H 11.075726 12.220310 13.896829 11.572388 9.489729 43 H 9.680616 11.114274 13.085602 11.515852 9.207506 44 H 6.009829 7.058666 8.999952 8.225983 6.039471 45 H 4.786951 5.462734 7.270671 6.585717 4.512078 46 H 5.816201 6.879732 8.452524 6.364837 4.026443 47 H 5.399150 6.987033 8.883119 7.543828 5.152042 48 H 6.713363 8.115236 9.923417 8.071542 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483948 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505811 6.443050 6.090447 4.754890 4.373843 47 H 4.904111 6.914499 6.016786 4.936839 4.823156 48 H 3.546363 5.176247 4.590448 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087077260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712923421 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000000 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000814 -0.000000619 2 9 -0.000000056 -0.000000337 -0.000000257 3 9 0.000000740 0.000000852 0.000000442 4 8 0.000000212 0.000000239 0.000000104 5 7 -0.000000672 0.000000216 0.000000253 6 7 -0.000000503 0.000000281 0.000000616 7 7 -0.000000867 0.000000507 0.000000847 8 7 0.000000088 -0.000000294 -0.000000128 9 7 -0.000000226 0.000000310 0.000000292 10 6 -0.000000658 0.000000709 0.000000539 11 6 -0.000000345 0.000000488 0.000000413 12 6 -0.000000386 -0.000000145 0.000000035 13 6 0.000000127 -0.000000063 0.000000011 14 6 0.000000284 -0.000000279 -0.000000359 15 6 0.000000717 -0.000000206 -0.000000397 16 6 0.000000150 -0.000000436 -0.000000372 17 6 -0.000000161 -0.000000787 -0.000000492 18 6 -0.000000013 -0.000000408 -0.000000456 19 6 -0.000000149 0.000000153 0.000000268 20 6 -0.000000191 -0.000000274 -0.000000060 21 6 -0.000000282 -0.000000445 -0.000000260 22 6 -0.000000466 -0.000000236 -0.000000136 23 6 -0.000000208 0.000000039 0.000000131 24 6 0.000000111 0.000000164 0.000000087 25 6 0.000000020 0.000000055 -0.000000048 26 6 0.000000205 0.000000130 0.000000044 27 6 0.000000494 0.000000416 0.000000155 28 6 0.000000571 0.000000549 0.000000252 29 6 0.000000476 0.000000385 0.000000154 30 6 0.000000281 0.000000072 -0.000000035 31 6 0.000000108 -0.000000006 -0.000000141 32 1 -0.000000874 0.000000748 0.000000871 33 1 -0.000000551 0.000000273 0.000000396 34 1 0.000000118 0.000000150 0.000000075 35 1 0.000000116 -0.000000448 -0.000000444 36 1 -0.000000294 -0.000000939 -0.000000658 37 1 -0.000000469 -0.000000690 -0.000000381 38 1 -0.000000533 -0.000000422 -0.000000159 39 1 0.000000269 0.000000412 0.000000253 40 1 0.000000290 0.000000160 0.000000005 41 1 0.000000491 0.000000579 0.000000309 42 1 0.000000583 0.000000479 0.000000196 43 1 0.000000223 -0.000000083 -0.000000121 44 1 -0.000000493 -0.000000206 -0.000000046 45 1 -0.000000475 -0.000000202 0.000000078 46 1 0.000000787 -0.000000049 -0.000000281 47 1 0.000000776 -0.000000446 -0.000000591 48 1 0.000000791 -0.000000151 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000939 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000031 Search for a local minimum. Step number 165 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 66 67 68 69 71 72 73 75 76 78 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 117 118 119 120 121 122 123 124 125 126 127 129 130 132 133 134 135 136 137 139 141 142 143 144 145 146 148 150 151 152 153 154 155 157 160 161 162 163 165 DE= -2.50D-11 DEPred=-6.38D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00075 0.00169 0.00258 0.00305 0.00378 Eigenvalues --- 0.00441 0.00798 0.01025 0.01278 0.01382 Eigenvalues --- 0.01445 0.01658 0.01797 0.01838 0.01954 Eigenvalues --- 0.01985 0.02016 0.02091 0.02125 0.02141 Eigenvalues --- 0.02173 0.02187 0.02190 0.02216 0.02241 Eigenvalues --- 0.02260 0.02295 0.02355 0.02419 0.02485 Eigenvalues --- 0.02621 0.03147 0.03659 0.04086 0.04476 Eigenvalues --- 0.04732 0.04863 0.05064 0.05167 0.05285 Eigenvalues --- 0.05448 0.05568 0.05635 0.06020 0.06844 Eigenvalues --- 0.06923 0.07358 0.08163 0.08929 0.10672 Eigenvalues --- 0.11616 0.12312 0.12914 0.13441 0.13893 Eigenvalues --- 0.14231 0.14567 0.15009 0.15267 0.15347 Eigenvalues --- 0.15612 0.15745 0.15944 0.16093 0.16638 Eigenvalues --- 0.17394 0.17756 0.18485 0.18947 0.19640 Eigenvalues --- 0.20131 0.21112 0.21625 0.21950 0.22077 Eigenvalues --- 0.22345 0.22547 0.23388 0.23742 0.23951 Eigenvalues --- 0.24059 0.24619 0.25051 0.25750 0.26658 Eigenvalues --- 0.27441 0.27835 0.28571 0.29775 0.30048 Eigenvalues --- 0.31186 0.31589 0.32098 0.33546 0.33627 Eigenvalues --- 0.33899 0.34008 0.34414 0.34561 0.34738 Eigenvalues --- 0.35035 0.35316 0.35410 0.35444 0.35708 Eigenvalues --- 0.35831 0.36105 0.36638 0.36838 0.37133 Eigenvalues --- 0.37867 0.37989 0.39038 0.40310 0.41563 Eigenvalues --- 0.42155 0.43032 0.43080 0.44499 0.44965 Eigenvalues --- 0.45572 0.46505 0.46839 0.47402 0.47773 Eigenvalues --- 0.48042 0.48812 0.50395 0.51007 0.51483 Eigenvalues --- 0.52223 0.54446 0.56517 0.57339 0.59675 Eigenvalues --- 0.60334 0.71863 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-8.98998470D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.54425290D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 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0.00000 0.00000 0.00648 D86 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D91 0.00996 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12844 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00094 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12785 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00001 -0.00001 -0.00008 D109 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14121 D110 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 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 0.000027 0.000004 NO Predicted change in Energy=-4.710943D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932627 6.655177 2 9 0 -2.048451 10.786339 2.831800 3 9 0 2.369570 9.510080 -0.033319 4 8 0 1.063254 8.401845 4.432452 5 7 0 1.116175 11.122808 5.115052 6 7 0 2.082086 10.826757 6.007273 7 7 0 2.796617 12.409222 4.554788 8 7 0 -0.504008 7.371630 6.474169 9 7 0 3.790338 4.335446 11.992586 10 6 0 3.063937 11.625376 5.630465 11 6 0 1.562611 12.059122 4.254259 12 6 0 -0.124534 10.393485 5.118211 13 6 0 -0.076257 9.167869 4.167946 14 6 0 -1.366550 8.305733 4.350761 15 6 0 -1.345562 7.084250 3.427058 16 6 0 -1.491310 7.859248 5.778572 17 6 0 -2.204459 7.262001 8.025247 18 6 0 -0.879871 7.033820 7.754584 19 6 0 3.001853 4.798035 11.275783 20 6 0 0.115778 6.469320 8.673841 21 6 0 -0.119585 6.404940 10.053561 22 6 0 0.820859 5.856406 10.908805 23 6 0 2.028330 5.364776 10.395372 24 6 0 2.278130 5.434498 9.019427 25 6 0 1.329017 5.981875 8.171435 26 6 0 0.036600 9.654013 2.730890 27 6 0 1.163751 9.344270 1.971456 28 6 0 1.277944 9.821972 0.674971 29 6 0 0.301303 10.612576 0.089014 30 6 0 -0.827810 10.929851 0.836451 31 6 0 -0.939407 10.449661 2.130145 32 1 0 4.007978 11.647114 6.157326 33 1 0 0.960239 12.445464 3.443403 34 1 0 0.944304 8.018615 5.319605 35 1 0 -2.230681 8.930541 4.106710 36 1 0 -2.751822 7.052534 8.932883 37 1 0 -1.038921 6.806087 10.468486 38 1 0 0.634271 5.812704 11.976571 39 1 0 3.215073 5.056969 8.623820 40 1 0 1.517014 6.032303 7.104713 41 1 0 1.949458 8.739790 2.406791 42 1 0 0.429787 10.968773 -0.926743 43 1 0 -1.624430 11.544413 0.431923 44 1 0 -0.941860 11.060900 4.837162 45 1 0 -0.279895 10.058391 6.145535 46 1 0 -0.449817 6.490495 3.621303 47 1 0 -2.227612 6.459949 3.592016 48 1 0 -1.333196 7.398119 2.380228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862884 0.000000 3 F 8.714642 5.418178 0.000000 4 O 4.646101 4.234455 4.783070 0.000000 5 N 5.422784 3.916799 5.538738 2.805777 0.000000 6 N 5.875177 5.210240 6.189106 3.065661 1.347846 7 N 7.611293 5.392321 5.444090 4.367904 2.189211 8 N 2.554530 5.226127 7.428178 2.772411 4.306219 9 N 9.348536 12.634298 13.168819 9.007120 10.025961 10 C 7.164612 5.888380 6.085644 3.978582 2.076536 11 C 6.596586 4.084500 5.052932 3.695508 1.347944 12 C 4.077580 3.013879 5.791306 2.418209 1.439194 13 C 4.024882 2.879980 4.873377 1.398299 2.478041 14 C 2.843205 2.987582 5.884658 2.433075 3.831967 15 C 3.720663 3.814951 5.626817 2.923913 5.021894 16 C 1.737434 4.190673 7.170057 2.938069 4.229664 17 C 1.715596 6.278312 9.534993 4.988524 5.865294 18 C 2.543126 6.299269 8.794439 4.084579 5.260337 19 C 8.189818 11.518082 12.267801 7.973505 9.028463 20 C 3.982413 7.579577 9.494231 4.756232 5.943123 21 C 4.703170 8.664354 10.843567 6.081415 6.940767 22 C 6.076480 9.888135 11.639499 6.962842 7.835163 23 C 6.764798 10.159780 11.227537 6.761033 7.865668 24 C 6.291205 9.254633 9.928289 5.596553 6.996509 25 C 4.975428 7.937373 8.991606 4.461713 5.984645 26 C 5.246051 2.374823 3.619989 2.348884 3.001178 27 C 6.417184 3.624638 2.345339 2.637189 3.612154 28 C 7.585800 4.080052 1.338132 4.022625 4.629542 29 C 7.818352 3.615856 2.346953 4.932885 5.117169 30 C 6.893057 2.343497 3.604926 4.785202 4.703482 31 C 5.569079 1.354862 4.063584 3.674890 3.686219 32 H 7.937966 6.962787 6.750954 4.709391 3.118294 33 H 6.803115 3.489838 4.763432 4.164094 2.137322 34 H 4.155322 4.775569 5.736694 0.973682 3.115670 35 H 2.840152 2.258892 6.215949 3.351960 4.126043 36 H 2.453375 7.187437 10.614187 6.052216 6.790019 37 H 4.428945 8.670671 11.367379 6.587814 7.206787 38 H 6.778179 10.749925 12.685397 7.987578 8.689641 39 H 7.116380 9.699375 9.771956 5.778069 7.315136 40 H 4.911501 7.319235 7.985818 3.600223 5.480207 41 H 6.564643 4.511350 2.593064 2.236709 3.702407 42 H 8.854144 4.505729 2.586262 5.975899 6.082610 43 H 7.323767 2.552230 4.506328 5.753574 5.442460 44 H 4.157462 2.306818 6.090337 3.354824 2.077634 45 H 3.481534 3.826036 6.745261 2.735479 2.035654 46 H 4.211247 4.651153 5.515714 2.569164 5.112919 47 H 3.483152 4.396326 6.601548 3.912428 5.936565 48 H 4.615685 3.492213 4.898578 3.310900 5.229913 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340941 6.321035 0.000000 9 N 8.993286 11.022439 7.623171 0.000000 10 C 1.320533 1.357555 5.615729 9.702954 0.000000 11 C 2.204911 1.317444 5.583143 11.157940 2.082320 12 C 2.418125 3.593573 3.333801 9.964090 3.456343 13 C 3.285342 4.348496 2.954338 9.976364 4.247248 14 C 4.581777 5.849120 2.474952 10.037636 5.682154 15 C 5.693209 6.839938 3.174222 10.358651 6.702276 16 C 4.650545 6.370733 1.302456 8.884084 5.912354 17 C 5.929095 7.971746 2.304213 7.761577 7.247759 18 C 5.119829 7.256046 1.376536 6.859499 6.414661 19 C 8.059073 10.155987 6.478422 1.161681 8.859235 20 C 5.473956 7.709470 2.457001 5.391649 6.673731 21 C 6.385316 8.648245 3.727508 4.830126 7.546624 22 C 7.093666 9.338981 4.870028 3.507949 8.134697 23 C 7.006535 9.182968 5.080948 2.591386 7.935485 24 C 6.179640 8.297506 4.239234 3.512031 7.101374 25 C 5.359439 7.519626 2.858691 4.834254 6.427719 26 C 4.036586 4.305285 4.417427 11.320632 4.632340 27 C 4.396467 4.328255 5.191065 11.506968 4.711952 28 C 5.485406 4.904407 6.542952 12.825852 5.567670 29 C 6.184081 5.421962 7.205724 13.902185 6.274200 30 C 5.934267 5.399171 6.674552 13.757645 6.213857 31 C 4.929882 4.865866 5.341759 12.530835 5.446219 32 H 2.098705 2.148565 6.223999 9.357249 1.081328 33 H 3.232984 2.146806 6.088789 12.119009 3.143458 34 H 3.106943 4.826328 1.961941 8.135988 4.195021 35 H 5.080131 6.129904 3.319106 10.934102 6.133265 36 H 6.794896 8.868314 3.346605 7.716488 8.101845 37 H 6.768227 9.004349 4.069464 5.634597 7.966520 38 H 7.929023 10.162315 5.831153 3.484725 8.942230 39 H 6.435870 8.413545 4.879571 3.492866 7.219901 40 H 4.950805 6.986029 2.505177 5.651426 5.987390 41 H 4.163711 4.335471 4.943169 10.708619 4.467744 42 H 7.129575 6.141984 8.281601 14.906488 7.096961 43 H 6.733337 6.106683 7.428069 14.660758 7.000870 44 H 3.250882 3.984209 4.059830 10.900711 4.122423 45 H 2.487660 4.185906 2.716046 9.138210 3.728531 46 H 5.559366 6.814841 2.986332 9.628163 6.538363 47 H 6.593631 7.846251 3.479767 10.549824 7.670554 48 H 6.047740 6.848009 4.177153 11.314945 6.911477 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324557 1.551602 0.000000 14 C 4.762061 2.547605 1.562548 0.000000 15 C 5.821605 3.911770 2.549808 1.531563 0.000000 16 C 5.411922 2.954067 2.511769 1.501186 2.480218 17 C 7.171020 4.752172 4.800036 3.910667 4.681094 18 C 6.593303 4.336859 4.250169 3.666147 4.352803 19 C 10.202774 8.888141 8.893343 8.907458 9.259010 20 C 7.271307 5.300880 5.255676 4.925315 5.481093 21 C 8.272331 6.345565 6.502009 6.139207 6.773110 22 C 9.127259 7.416862 7.563715 7.334296 7.885272 23 C 9.096396 7.600735 7.594316 7.530721 7.930771 24 C 8.191729 6.751580 6.558815 6.582106 6.864941 25 C 7.234069 5.558534 5.305967 5.221489 5.556772 26 C 3.230157 2.504413 1.521250 2.531930 2.999783 27 C 3.569412 3.558454 2.528499 3.625200 3.677379 28 C 4.230506 4.694247 3.802970 4.775328 4.685284 29 C 4.586138 5.051946 4.343664 5.125012 5.128722 30 C 4.320970 4.372157 3.842951 4.418893 4.665614 31 C 3.655451 3.097694 2.557469 3.116089 3.629454 32 H 3.125897 4.441734 5.175448 6.581342 7.545494 33 H 1.081481 2.862225 3.513105 4.834730 5.836060 34 H 4.224093 2.612084 1.920586 2.522130 3.114202 35 H 4.919233 2.756664 2.168322 1.093923 2.157348 36 H 8.097516 5.711070 5.859856 4.948265 5.682665 37 H 8.542772 6.506226 6.797172 6.307364 7.053588 38 H 9.975652 8.282297 8.528575 8.268703 8.867397 39 H 8.417471 7.205600 6.898345 7.057249 7.205247 40 H 6.667062 5.065648 4.582018 4.589954 4.777665 41 H 3.818475 3.793145 2.718169 3.868247 3.826083 42 H 5.414327 6.097516 5.427264 6.178241 6.098932 43 H 5.003241 5.053278 4.690700 5.090466 5.379745 44 H 2.758369 1.091995 2.186478 2.829823 4.238527 45 H 3.312805 1.091706 2.178384 2.733834 4.167887 46 H 5.954838 4.192836 2.758024 2.160461 1.092078 47 H 6.793754 4.714331 3.506117 2.173486 1.093149 48 H 5.798503 4.234340 2.812090 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371080 0.000000 19 C 7.731679 6.613834 5.697838 0.000000 20 C 3.591269 2.536241 1.467995 4.229979 0.000000 21 C 4.719340 3.032377 2.501763 3.717438 1.401131 22 C 5.973005 4.409439 3.771988 2.451848 2.422369 23 C 6.318631 5.208979 4.268149 1.429708 2.800276 24 C 5.530934 4.941838 3.759073 2.453570 2.421994 25 C 4.147839 3.761057 2.481842 3.719789 1.400701 26 C 3.852798 6.226900 5.739584 10.265887 6.742937 27 C 4.873271 7.233883 6.554322 10.517479 7.367872 28 C 6.129257 8.526848 7.908911 11.857023 8.750589 29 C 6.570034 8.971566 8.541875 12.893629 9.534162 30 C 5.856056 8.187007 7.939920 12.698234 9.067049 31 C 4.508421 6.820100 6.580716 11.450637 7.731525 32 H 6.688315 7.830244 6.908312 8.609342 6.949217 33 H 5.700569 7.607687 7.159481 11.135418 7.986544 34 H 2.483599 4.219913 3.197898 7.076842 3.786510 35 H 2.118834 4.259066 4.327727 9.790435 5.694045 36 H 3.491326 1.080410 2.211999 6.608836 2.937749 37 H 4.827950 2.745132 2.728080 4.583869 2.160438 38 H 6.864519 5.076594 4.648539 2.669476 3.407052 39 H 6.172377 5.881478 4.629479 2.673092 3.406298 40 H 3.761169 4.026028 2.677765 4.596301 2.148630 41 H 4.897259 7.141844 6.286042 9.762376 6.913272 42 H 7.636820 10.040794 9.621045 13.913848 10.607303 43 H 6.494984 8.736937 8.632565 13.583277 9.834333 44 H 3.382118 5.117585 4.973185 9.809801 6.076290 45 H 2.537404 3.880343 3.478079 8.047400 4.407983 46 H 2.758986 4.802990 4.190962 8.565600 5.084140 47 H 2.698371 4.505259 4.412789 9.441903 5.596115 48 H 3.433130 5.713482 5.405731 10.231519 6.524703 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401178 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786963 2.411585 1.385470 0.000000 26 C 8.012639 9.050700 9.006044 7.897750 6.689878 27 C 8.695230 9.599947 9.356614 8.136464 7.054981 28 C 10.079045 10.984808 10.719881 9.480518 8.422940 29 C 10.824673 11.830426 11.693718 10.510595 9.371506 30 C 10.292304 11.397819 11.423684 10.334740 9.106941 31 C 8.933778 10.062872 10.147782 9.108600 7.848824 32 H 7.726436 8.140429 7.832485 7.055536 6.582432 33 H 9.019321 9.958280 9.980322 9.054420 8.016749 34 H 5.113330 5.994126 5.829355 4.705893 3.525514 35 H 6.797089 8.064161 8.390537 7.529042 6.155328 36 H 2.933252 4.254296 5.276102 5.284501 4.287116 37 H 1.085477 2.134141 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404411 3.871737 39 H 3.870547 3.404779 2.154415 1.084848 2.148793 40 H 3.393084 3.871265 3.396391 2.145413 1.084335 41 H 8.258665 9.048308 8.672621 7.399995 6.420449 42 H 11.903674 12.898428 12.733829 11.531299 10.414155 43 H 11.011570 12.169549 12.280101 11.238606 9.978213 44 H 7.040236 8.188943 8.494796 7.714666 6.486198 45 H 5.352202 6.446478 6.739364 6.015241 4.828131 46 H 6.441298 7.424579 7.300443 6.139753 4.911889 47 H 6.796938 7.949392 8.099265 7.128116 5.818010 48 H 7.831941 8.930479 8.926190 7.808741 6.529258 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407478 1.386403 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442103 2.787225 2.384885 1.390763 0.000000 31 C 1.395184 2.381248 2.725467 2.394184 1.384442 32 H 5.611128 5.560056 6.390653 7.185689 7.225720 33 H 3.025390 3.438815 3.827252 3.878866 3.505766 34 H 3.193728 3.607717 4.993600 5.873770 5.631550 35 H 2.748974 4.031458 4.988179 5.038062 4.081652 36 H 7.280639 8.309346 9.596974 10.010469 9.180829 37 H 8.314915 9.137486 10.506015 11.136382 10.479795 38 H 10.029729 10.623305 12.008942 12.824338 12.346058 39 H 8.121706 8.175745 9.467941 10.592343 10.558350 40 H 5.868453 6.119170 7.467284 8.466221 8.293087 41 H 2.144731 1.082704 2.149709 3.405266 3.869826 42 H 3.906593 3.402539 2.144764 1.084042 2.166084 43 H 3.408502 3.871014 3.383734 2.166646 1.084404 44 H 2.715345 3.948758 4.877121 4.928627 4.004481 45 H 3.453041 4.474038 5.692963 6.109531 5.407960 46 H 3.322240 3.670099 4.771243 5.480218 5.254156 47 H 4.008770 4.737812 5.665799 5.992558 5.434392 48 H 2.662398 3.192075 3.949812 4.272468 3.887389 31 32 33 34 35 31 C 0.000000 32 H 6.490662 0.000000 33 H 3.052299 4.158300 0.000000 34 H 4.430689 4.822228 4.808054 0.000000 35 H 2.807477 7.106734 4.793394 3.518984 0.000000 36 H 7.816813 8.631847 8.543856 5.258368 5.204848 37 H 9.100190 8.215403 9.227730 5.649281 6.812179 38 H 10.996814 8.904260 10.812710 7.019782 8.936641 39 H 9.407903 7.081123 9.301121 4.984533 8.066292 40 H 7.091783 6.215187 7.405662 2.731308 5.606516 41 H 3.368343 5.172674 3.973052 3.164635 4.516600 42 H 3.389504 7.965402 4.643293 6.927123 6.047159 43 H 2.133471 8.032111 4.069572 6.551266 4.550158 44 H 2.775169 5.156295 2.734513 3.611906 2.594812 45 H 4.087959 4.572749 3.812816 2.518235 3.038819 46 H 4.258901 7.272831 6.122218 2.676369 3.059561 47 H 4.440084 8.507061 6.783131 3.933834 2.523637 48 H 3.086992 7.800549 5.644987 3.769875 2.476800 36 37 38 39 40 36 H 0.000000 37 H 2.313621 0.000000 38 H 4.718774 2.461849 0.000000 39 H 6.299336 4.955671 4.297978 0.000000 40 H 4.754581 4.294941 4.956052 2.478379 0.000000 41 H 8.218196 8.812522 10.093474 7.335965 5.439482 42 H 11.075730 12.220324 13.896847 11.572402 9.489736 43 H 9.680616 11.114277 13.085607 11.515854 9.207506 44 H 6.009816 7.058659 8.999939 8.225938 6.039424 45 H 4.786951 5.462738 7.270662 6.585659 4.512016 46 H 5.816184 6.879721 8.452523 6.364872 4.026476 47 H 5.399149 6.987033 8.883133 7.543886 5.152101 48 H 6.713361 8.115234 9.923420 8.071565 5.684181 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433281 5.925581 4.483952 0.000000 45 H 4.548289 7.165861 6.054867 1.776250 0.000000 46 H 3.505836 6.443089 6.090480 4.754894 4.373843 47 H 4.904116 6.914510 6.016793 4.936831 4.823158 48 H 3.546351 5.176267 4.590476 4.427826 4.729063 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773247 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340550 0.0735364 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5090508678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4716354521 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000008 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000106 -0.000000842 -0.000000561 2 9 -0.000000592 -0.000000243 -0.000000107 3 9 0.000000203 0.000000918 0.000000712 4 8 0.000000328 0.000000415 0.000000150 5 7 -0.000000520 0.000000427 0.000000358 6 7 -0.000001389 0.000000457 -0.000000908 7 7 0.000000452 0.000000712 0.000000881 8 7 -0.000000317 -0.000000392 -0.000000229 9 7 -0.000000278 0.000000139 0.000000663 10 6 -0.000000330 0.000000812 0.000001214 11 6 -0.000001713 -0.000000707 0.000001069 12 6 -0.000000080 0.000000686 0.000000425 13 6 0.000000258 -0.000000235 0.000000092 14 6 -0.000000114 -0.000000588 -0.000000682 15 6 0.000000745 0.000000409 -0.000000636 16 6 0.000000229 -0.000000283 0.000000017 17 6 -0.000000131 -0.000000956 0.000000211 18 6 -0.000000128 -0.000000288 0.000000252 19 6 0.000000790 0.000000095 0.000000041 20 6 -0.000000441 -0.000000412 -0.000000042 21 6 -0.000000696 -0.000000128 -0.000000635 22 6 -0.000001113 -0.000000044 -0.000000239 23 6 -0.000000515 -0.000000023 0.000000406 24 6 0.000000280 0.000000086 -0.000000230 25 6 -0.000000508 0.000000496 -0.000000075 26 6 0.000000832 -0.000001084 0.000000004 27 6 0.000000193 0.000000743 0.000000081 28 6 0.000000859 0.000000409 0.000000765 29 6 0.000000957 0.000000015 0.000000029 30 6 0.000000190 0.000000410 -0.000000595 31 6 0.000000499 -0.000000009 0.000000462 32 1 -0.000001012 0.000000923 0.000000859 33 1 -0.000000594 0.000000464 0.000000279 34 1 0.000000587 -0.000000206 0.000000196 35 1 0.000000312 -0.000000587 -0.000000360 36 1 0.000000222 -0.000000872 -0.000001626 37 1 -0.000000204 -0.000000841 -0.000000448 38 1 -0.000000522 -0.000000302 0.000000043 39 1 0.000000445 0.000000257 0.000000060 40 1 0.000000438 0.000000070 -0.000000221 41 1 0.000000315 0.000000751 0.000000278 42 1 0.000000449 0.000000531 0.000000185 43 1 -0.000000041 0.000000028 -0.000000171 44 1 -0.000000195 -0.000000061 0.000000151 45 1 -0.000000395 -0.000000222 -0.000000858 46 1 0.000001121 -0.000000081 -0.000000206 47 1 0.000000424 -0.000000785 -0.000000506 48 1 0.000000808 -0.000000058 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001713 RMS 0.000000560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001197 RMS 0.000000285 Search for a local minimum. Step number 166 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 DE= 7.78D-11 DEPred=-4.71D-12 R=-1.65D+01 Trust test=-1.65D+01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00204 0.00270 0.00373 0.00395 0.00445 Eigenvalues --- 0.00684 0.00766 0.00946 0.01338 0.01512 Eigenvalues --- 0.01559 0.01743 0.01843 0.01899 0.01949 Eigenvalues --- 0.01990 0.02032 0.02093 0.02132 0.02142 Eigenvalues --- 0.02167 0.02175 0.02219 0.02238 0.02258 Eigenvalues --- 0.02274 0.02303 0.02350 0.02443 0.02470 Eigenvalues --- 0.02721 0.03268 0.03573 0.04368 0.04696 Eigenvalues --- 0.04859 0.04933 0.05172 0.05248 0.05438 Eigenvalues --- 0.05544 0.05566 0.06224 0.06439 0.06752 Eigenvalues --- 0.07021 0.08046 0.08235 0.09198 0.11270 Eigenvalues --- 0.11864 0.12296 0.13440 0.13655 0.14072 Eigenvalues --- 0.14477 0.14916 0.15064 0.15355 0.15492 Eigenvalues --- 0.15700 0.15799 0.15934 0.16210 0.16737 Eigenvalues --- 0.17764 0.18497 0.19104 0.19147 0.20205 Eigenvalues --- 0.20606 0.21151 0.21725 0.21905 0.22266 Eigenvalues --- 0.22467 0.22738 0.22963 0.23525 0.24065 Eigenvalues --- 0.24427 0.24812 0.24986 0.25561 0.26423 Eigenvalues --- 0.27338 0.27915 0.28741 0.29782 0.30874 Eigenvalues --- 0.31124 0.31713 0.33068 0.33542 0.33691 Eigenvalues --- 0.33931 0.34202 0.34583 0.34930 0.35121 Eigenvalues --- 0.35240 0.35375 0.35483 0.35594 0.35730 Eigenvalues --- 0.35783 0.36325 0.36360 0.36948 0.37359 Eigenvalues --- 0.37537 0.38866 0.38918 0.39389 0.40361 Eigenvalues --- 0.41892 0.42725 0.43185 0.44758 0.45110 Eigenvalues --- 0.46005 0.46445 0.46595 0.47228 0.47696 Eigenvalues --- 0.48117 0.48803 0.49270 0.49850 0.51303 Eigenvalues --- 0.52135 0.52569 0.53927 0.55323 0.57560 Eigenvalues --- 0.58742 0.62897 1.25058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.53071258D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03859409D-03 Quartic linear search produced a step of -0.96591. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 -0.00000 2.54706 R8 2.54725 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00001 0.00000 0.00001 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91236 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A25 1.90543 0.00000 -0.00000 0.00000 -0.00000 1.90543 A26 1.92635 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 -0.00000 0.00000 -0.00000 1.92198 A29 1.88710 0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 -0.00000 0.00000 1.91513 A31 1.90900 0.00000 0.00000 -0.00000 0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 -0.00000 0.00000 2.11160 A44 2.24339 0.00000 -0.00000 0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07784 -0.00000 0.00000 -0.00000 0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 0.00000 2.09427 A77 2.12333 -0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 -0.00000 0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13964 -0.00000 -0.00001 0.00000 -0.00001 3.13963 A85 3.14456 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 -0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10853 0.00000 0.00001 -0.00000 0.00001 -3.10852 D5 1.17168 0.00000 0.00001 -0.00000 0.00001 1.17169 D6 -0.94571 -0.00000 0.00001 -0.00000 0.00001 -0.94570 D7 -3.04307 0.00000 0.00001 0.00000 0.00001 -3.04305 D8 0.00975 0.00000 0.00000 -0.00000 0.00000 0.00975 D9 3.06965 0.00000 0.00001 0.00000 0.00001 3.06966 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-0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.423144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932648 6.655188 2 9 0 -2.048451 10.786330 2.831786 3 9 0 2.369579 9.510051 -0.033308 4 8 0 1.063259 8.401863 4.432471 5 7 0 1.116165 11.122830 5.115051 6 7 0 2.082069 10.826785 6.007279 7 7 0 2.796605 12.409254 4.554802 8 7 0 -0.504010 7.371633 6.474174 9 7 0 3.790341 4.335414 11.992563 10 6 0 3.063919 11.625411 5.630482 11 6 0 1.562603 12.059145 4.254262 12 6 0 -0.124542 10.393505 5.118205 13 6 0 -0.076255 9.167879 4.167954 14 6 0 -1.366547 8.305741 4.350768 15 6 0 -1.345555 7.084259 3.427064 16 6 0 -1.491310 7.859259 5.778580 17 6 0 -2.204457 7.262015 8.025256 18 6 0 -0.879872 7.033825 7.754590 19 6 0 3.001858 4.798008 11.275761 20 6 0 0.115775 6.469314 8.673839 21 6 0 -0.119575 6.404945 10.053562 22 6 0 0.820871 5.856404 10.908800 23 6 0 2.028331 5.364754 10.395357 24 6 0 2.278117 5.434464 9.019407 25 6 0 1.329002 5.981850 8.171423 26 6 0 0.036605 9.654007 2.730893 27 6 0 1.163759 9.344261 1.971466 28 6 0 1.277953 9.821949 0.674977 29 6 0 0.301310 10.612542 0.089007 30 6 0 -0.827806 10.929824 0.836438 31 6 0 -0.939402 10.449648 2.130139 32 1 0 4.007954 11.647158 6.157354 33 1 0 0.960235 12.445485 3.443400 34 1 0 0.944307 8.018627 5.319622 35 1 0 -2.230678 8.930548 4.106715 36 1 0 -2.751819 7.052547 8.932891 37 1 0 -1.038901 6.806107 10.468494 38 1 0 0.634295 5.812714 11.976568 39 1 0 3.215050 5.056919 8.623791 40 1 0 1.516989 6.032269 7.104698 41 1 0 1.949467 8.739789 2.406810 42 1 0 0.429793 10.968726 -0.926754 43 1 0 -1.624428 11.544378 0.431902 44 1 0 -0.941865 11.060918 4.837145 45 1 0 -0.279910 10.058417 6.145529 46 1 0 -0.449795 6.490521 3.621295 47 1 0 -2.227591 6.459941 3.592036 48 1 0 -1.333210 7.398129 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646099 4.234456 4.783068 0.000000 5 N 5.422779 3.916800 5.538746 2.805776 0.000000 6 N 5.875165 5.210239 6.189115 3.065655 1.347844 7 N 7.611288 5.392331 5.444124 4.367910 2.189211 8 N 2.554530 5.226131 7.428168 2.772410 4.306235 9 N 9.348537 12.634304 13.168789 9.007107 10.025987 10 C 7.164602 5.888385 6.085670 3.978584 2.076536 11 C 6.596583 4.084508 5.052955 3.695513 1.347943 12 C 4.077579 3.013876 5.791306 2.418210 1.439193 13 C 4.024881 2.879980 4.873375 1.398300 2.478042 14 C 2.843207 2.987578 5.884652 2.433079 3.831968 15 C 3.720673 3.814938 5.626799 2.923919 5.021894 16 C 1.737435 4.190674 7.170050 2.938069 4.229668 17 C 1.715597 6.278317 9.534985 4.988520 5.865298 18 C 2.543125 6.299275 8.794429 4.084576 5.260351 19 C 8.189819 11.518087 12.267770 7.973491 9.028486 20 C 3.982412 7.579584 9.494216 4.756225 5.943144 21 C 4.703172 8.664361 10.843548 6.081401 6.940777 22 C 6.076482 9.888141 11.639474 6.962826 7.835175 23 C 6.764798 10.159785 11.227510 6.761021 7.865692 24 C 6.291202 9.254638 9.928264 5.596546 6.996545 25 C 4.975424 7.937377 8.991586 4.461709 5.984679 26 C 5.246049 2.374825 3.619987 2.348883 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612159 28 C 7.585798 4.080052 1.338132 4.022624 4.629549 29 C 7.818350 3.615856 2.346953 4.932884 5.117177 30 C 6.893057 2.343497 3.604925 4.785202 4.703488 31 C 5.569079 1.354863 4.063583 3.674889 3.686222 32 H 7.937951 6.962791 6.750985 4.709394 3.118294 33 H 6.803118 3.489851 4.763457 4.164103 2.137322 34 H 4.155321 4.775574 5.736690 0.973682 3.115679 35 H 2.840153 2.258889 6.215947 3.351962 4.126039 36 H 2.453374 7.187443 10.614178 6.052211 6.790023 37 H 4.428949 8.670679 11.367361 6.587798 7.206785 38 H 6.778182 10.749931 12.685371 7.987559 8.689646 39 H 7.116376 9.699378 9.771928 5.778064 7.315180 40 H 4.911494 7.319238 7.985801 3.600229 5.480253 41 H 6.564640 4.511350 2.593063 2.236708 3.702410 42 H 8.854141 4.505729 2.586262 5.975898 6.082620 43 H 7.323767 2.552230 4.506329 5.753574 5.442466 44 H 4.157468 2.306815 6.090334 3.354826 2.077632 45 H 3.481526 3.826028 6.745260 2.735479 2.035654 46 H 4.211271 4.651129 5.515666 2.569157 5.112907 47 H 3.483161 4.396330 6.601536 3.912427 5.936566 48 H 4.615685 3.492188 4.898577 3.310925 5.229920 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340952 6.321050 0.000000 9 N 8.993315 11.022464 7.623168 0.000000 10 C 1.320533 1.357555 5.615741 9.702980 0.000000 11 C 2.204910 1.317445 5.583159 11.157963 2.082320 12 C 2.418122 3.593573 3.333820 9.964114 3.456342 13 C 3.285338 4.348504 2.954340 9.976362 4.247251 14 C 4.581773 5.849127 2.474951 10.037630 5.682157 15 C 5.693208 6.839945 3.174218 10.358636 6.702280 16 C 4.650543 6.370738 1.302456 8.884081 5.912355 17 C 5.929091 7.971747 2.304212 7.761580 7.247755 18 C 5.119837 7.256057 1.376536 6.859499 6.414669 19 C 8.059098 10.156008 6.478417 1.161681 8.859258 20 C 5.473975 7.709488 2.456998 5.391650 6.673748 21 C 6.385319 8.648248 3.727505 4.830127 7.546624 22 C 7.093674 9.338986 4.870024 3.507949 8.134700 23 C 7.006560 9.182990 5.080943 2.591387 7.935508 24 C 6.179682 8.297544 4.239229 3.512034 7.101417 25 C 5.359480 7.519663 2.858686 4.834258 6.427760 26 C 4.036587 4.305302 4.417425 11.320622 4.632351 27 C 4.396471 4.328278 5.191059 11.506949 4.711969 28 C 5.485412 4.904436 6.542945 12.825830 5.567691 29 C 6.184088 5.421992 7.205719 13.902169 6.274222 30 C 5.934272 5.399193 6.674551 13.757639 6.213873 31 C 4.929882 4.865881 5.341759 12.530832 5.446228 32 H 2.098706 2.148565 6.224010 9.357276 1.081327 33 H 3.232983 2.146807 6.088807 12.119032 3.143459 34 H 3.106948 4.826340 1.961941 8.135976 4.195030 35 H 5.080123 6.129907 3.319105 10.934099 6.133263 36 H 6.794892 8.868314 3.346603 7.716493 8.101839 37 H 6.768215 9.004338 4.069461 5.634597 7.966503 38 H 7.929020 10.162309 5.831149 3.484724 8.942221 39 H 6.435925 8.413597 4.879566 3.492871 7.219960 40 H 4.950861 6.986081 2.505174 5.651430 5.987449 41 H 4.163714 4.335491 4.943162 10.708595 4.467760 42 H 7.129585 6.142017 8.281595 14.906471 7.096985 43 H 6.733342 6.106705 7.428068 14.660756 7.000885 44 H 3.250878 3.984205 4.059852 10.900742 4.122419 45 H 2.487659 4.185904 2.716070 9.138244 3.728529 46 H 5.559356 6.814833 2.986338 9.628154 6.538357 47 H 6.593625 7.846260 3.479747 10.549785 7.670555 48 H 6.047749 6.848029 4.177155 11.314940 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911769 2.549806 1.531563 0.000000 16 C 5.411929 2.954074 2.511769 1.501186 2.480221 17 C 7.171025 4.752181 4.800036 3.910668 4.681098 18 C 6.593316 4.336877 4.250170 3.666146 4.352802 19 C 10.202795 8.888164 8.893339 8.907451 9.258995 20 C 7.271326 5.300902 5.255677 4.925311 5.481085 21 C 8.272338 6.345580 6.502005 6.139204 6.773106 22 C 9.127269 7.416878 7.563710 7.334291 7.885264 23 C 9.096418 7.600758 7.594313 7.530714 7.930757 24 C 8.191762 6.751610 6.558815 6.582097 6.864920 25 C 7.234103 5.558564 5.305968 5.221481 5.556753 26 C 3.230172 2.504413 1.521249 2.531926 2.999771 27 C 3.569430 3.558454 2.528498 3.625197 3.677367 28 C 4.230527 4.694246 3.802969 4.775323 4.685266 29 C 4.586161 5.051946 4.343663 5.125006 5.128700 30 C 4.320988 4.372155 3.842951 4.418887 4.665594 31 C 3.655463 3.097691 2.557468 3.116085 3.629438 32 H 3.125897 4.441733 5.175451 6.581343 7.545500 33 H 1.081481 2.862225 3.513117 4.834740 5.836067 34 H 4.224105 2.612097 1.920590 2.522134 3.114207 35 H 4.919235 2.756659 2.168321 1.093923 2.157348 36 H 8.097520 5.711078 5.859855 4.948265 5.682667 37 H 8.542769 6.506233 6.797165 6.307363 7.053590 38 H 9.975653 8.282307 8.528568 8.268699 8.867392 39 H 8.417514 7.205634 6.898346 7.057238 7.205220 40 H 6.667106 5.065685 4.582024 4.589945 4.777639 41 H 3.818490 3.793145 2.718168 3.868245 3.826077 42 H 5.414351 6.097516 5.427263 6.178234 6.098908 43 H 5.003258 5.053277 4.690700 5.090460 5.379723 44 H 2.758364 1.091995 2.186480 2.829827 4.238527 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954827 4.192829 2.758009 2.160460 1.092079 47 H 6.793762 4.714333 3.506117 2.173487 1.093150 48 H 5.798516 4.234341 2.812098 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032380 2.501762 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453571 2.421994 25 C 4.147833 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739582 10.265876 6.742933 27 C 4.873267 7.233879 6.554316 10.517458 7.367863 28 C 6.129252 8.526843 7.908904 11.857000 8.750578 29 C 6.570030 8.971563 8.541871 12.893612 9.534155 30 C 5.856054 8.187007 7.939920 12.698226 9.067047 31 C 4.508419 6.820101 6.580717 11.450632 7.731525 32 H 6.688314 7.830236 6.908317 8.609365 6.949231 33 H 5.700580 7.607696 7.159498 11.135439 7.986565 34 H 2.483600 4.219910 3.197895 7.076828 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608842 2.937748 37 H 4.827949 2.745138 2.728080 4.583872 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172371 5.881476 4.629477 2.673093 3.406299 40 H 3.761163 4.026024 2.677764 4.596303 2.148631 41 H 4.897255 7.141838 6.286034 9.762349 6.913259 42 H 7.636814 10.040791 9.621040 13.913830 10.607295 43 H 6.494982 8.736939 8.632567 13.583273 9.834333 44 H 3.382131 5.117602 4.973208 9.809830 6.076319 45 H 2.537408 3.880351 3.478101 8.047433 4.408013 46 H 2.758998 4.803011 4.190974 8.565591 5.084144 47 H 2.698365 4.505252 4.412770 9.441863 5.596086 48 H 3.433131 5.713482 5.405732 10.231513 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012632 9.050691 9.006034 7.897742 6.689873 27 C 8.695217 9.599930 9.356596 8.136448 7.054969 28 C 10.079031 10.984790 10.719862 9.480500 8.422926 29 C 10.824665 11.830414 11.693704 10.510581 9.371495 30 C 10.292302 11.397815 11.423678 10.334733 9.106935 31 C 8.933777 10.062869 10.147779 9.108596 7.848822 32 H 7.726430 8.140428 7.832507 7.055582 6.582474 33 H 9.019332 9.958293 9.980344 9.054451 8.016781 34 H 5.113316 5.994110 5.829342 4.705886 3.525510 35 H 6.797089 8.064159 8.390533 7.529036 6.155323 36 H 2.933258 4.254302 5.276105 5.284500 4.287112 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258647 9.048286 8.672598 7.399975 6.420434 42 H 11.903665 12.898415 12.733814 11.531283 10.414142 43 H 11.011571 12.169549 12.280098 11.238601 9.978209 44 H 7.040259 8.188967 8.494825 7.714699 6.486230 45 H 5.352222 6.446501 6.739397 6.015282 4.828172 46 H 6.441306 7.424582 7.300436 6.139737 4.911876 47 H 6.796916 7.949365 8.099227 7.128069 5.817965 48 H 7.831941 8.930477 8.926184 7.808732 6.529249 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611140 5.560075 6.390677 7.185713 7.225737 33 H 3.025410 3.438837 3.827278 3.878894 3.505791 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280637 8.309340 9.596968 10.010466 9.180830 37 H 8.314908 9.137473 10.506002 11.136375 10.479794 38 H 10.029719 10.623287 12.008922 12.824325 12.346053 39 H 8.121698 8.175728 9.467920 10.592326 10.558341 40 H 5.868449 6.119162 7.467271 8.466209 8.293081 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928625 4.004479 45 H 3.453037 4.474036 5.692961 6.109528 5.407956 46 H 3.322205 3.670058 4.771197 5.480171 5.254115 47 H 4.008767 4.737806 5.665790 5.992549 5.434388 48 H 2.662394 3.192080 3.949807 4.272450 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822236 4.808069 0.000000 35 H 2.807475 7.106730 4.793402 3.518988 0.000000 36 H 7.816814 8.631835 8.543865 5.258362 5.204848 37 H 9.100190 8.215378 9.227733 5.649265 6.812181 38 H 10.996811 8.904244 10.812716 7.019764 8.936640 39 H 9.407897 7.081190 9.301159 4.984529 8.066284 40 H 7.091780 6.215251 7.405702 2.731315 5.606508 41 H 3.368342 5.172692 3.973069 3.164632 4.516601 42 H 3.389503 7.965431 4.643322 6.927122 6.047156 43 H 2.133472 8.032128 4.069594 6.551269 4.550154 44 H 2.775165 5.156291 2.734509 3.611919 2.594811 45 H 4.087952 4.572746 3.812815 2.518248 3.038807 46 H 4.258867 7.272828 6.122208 2.676368 3.059560 47 H 4.440083 8.507061 6.783146 3.933827 2.523649 48 H 3.086973 7.800572 5.644999 3.769895 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299334 4.955672 4.297981 0.000000 40 H 4.754575 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812503 10.093449 7.335945 5.439473 42 H 11.075727 12.220316 13.896834 11.572383 9.489723 43 H 9.680618 11.114280 13.085607 11.515847 9.207500 44 H 6.009834 7.058676 8.999960 8.225973 6.039460 45 H 4.786959 5.462747 7.270679 6.585705 4.512064 46 H 5.816204 6.879736 8.452529 6.364847 4.026454 47 H 5.399141 6.987022 8.883111 7.543830 5.152046 48 H 6.713359 8.115236 9.923419 8.071552 5.684169 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925579 4.483949 0.000000 45 H 4.548288 7.165859 6.054861 1.776249 0.000000 46 H 3.505802 6.443039 6.090440 4.754887 4.373843 47 H 4.904109 6.914500 6.016789 4.936839 4.823155 48 H 3.546369 5.176246 4.590445 4.427820 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084343950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710190170 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000008 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000013 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000839 -0.000000717 2 9 -0.000000044 -0.000000345 -0.000000276 3 9 0.000000782 0.000000859 0.000000415 4 8 0.000000133 0.000000271 0.000000125 5 7 -0.000000438 0.000000266 0.000000365 6 7 -0.000000641 0.000000363 0.000000424 7 7 -0.000000645 0.000000694 0.000000618 8 7 -0.000000008 -0.000000236 -0.000000257 9 7 -0.000000099 0.000000235 0.000000432 10 6 -0.000000784 0.000000524 0.000000822 11 6 -0.000000656 0.000000294 0.000000476 12 6 -0.000000315 -0.000000059 0.000000091 13 6 0.000000084 -0.000000095 -0.000000016 14 6 0.000000184 -0.000000364 -0.000000249 15 6 0.000000724 -0.000000276 -0.000000361 16 6 0.000000053 -0.000000395 -0.000000312 17 6 -0.000000126 -0.000000721 -0.000000626 18 6 -0.000000007 -0.000000473 -0.000000271 19 6 -0.000000444 0.000000321 -0.000000040 20 6 -0.000000012 -0.000000245 -0.000000311 21 6 -0.000000380 -0.000000455 -0.000000294 22 6 -0.000000247 -0.000000299 -0.000000053 23 6 -0.000000091 -0.000000020 0.000000101 24 6 0.000000038 0.000000180 0.000000106 25 6 0.000000132 0.000000022 0.000000018 26 6 0.000000281 0.000000175 0.000000030 27 6 0.000000451 0.000000445 0.000000230 28 6 0.000000557 0.000000510 0.000000295 29 6 0.000000546 0.000000375 0.000000071 30 6 0.000000233 0.000000107 -0.000000015 31 6 0.000000139 -0.000000077 -0.000000004 32 1 -0.000000814 0.000000779 0.000000858 33 1 -0.000000504 0.000000294 0.000000379 34 1 0.000000083 0.000000224 -0.000000003 35 1 0.000000198 -0.000000526 -0.000000393 36 1 -0.000000325 -0.000000962 -0.000000587 37 1 -0.000000521 -0.000000664 -0.000000339 38 1 -0.000000548 -0.000000396 -0.000000145 39 1 0.000000149 0.000000439 0.000000303 40 1 0.000000224 0.000000120 0.000000144 41 1 0.000000464 0.000000595 0.000000288 42 1 0.000000583 0.000000489 0.000000175 43 1 0.000000194 -0.000000070 -0.000000142 44 1 -0.000000453 -0.000000262 -0.000000032 45 1 -0.000000473 -0.000000202 -0.000000000 46 1 0.000000691 -0.000000028 -0.000000316 47 1 0.000000832 -0.000000392 -0.000000631 48 1 0.000000829 -0.000000179 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000410 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 0.000000038 Search for a local minimum. Step number 167 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 68 69 71 72 73 74 75 76 78 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 157 159 160 161 163 166 167 DE= -8.32D-11 DEPred=-5.42D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00182 0.00295 0.00332 0.00355 0.00491 Eigenvalues --- 0.00739 0.00791 0.00985 0.01375 0.01518 Eigenvalues --- 0.01694 0.01772 0.01795 0.01988 0.01989 Eigenvalues --- 0.02025 0.02094 0.02114 0.02130 0.02138 Eigenvalues --- 0.02173 0.02196 0.02224 0.02247 0.02273 Eigenvalues --- 0.02296 0.02324 0.02388 0.02467 0.02537 Eigenvalues --- 0.02735 0.03330 0.03594 0.04325 0.04471 Eigenvalues --- 0.04864 0.04991 0.05203 0.05323 0.05492 Eigenvalues --- 0.05512 0.05632 0.06140 0.06605 0.07033 Eigenvalues --- 0.07500 0.07799 0.08137 0.09241 0.10594 Eigenvalues --- 0.11932 0.12502 0.13400 0.13896 0.14108 Eigenvalues --- 0.14823 0.14968 0.15253 0.15273 0.15547 Eigenvalues --- 0.15742 0.15798 0.15954 0.16901 0.16990 Eigenvalues --- 0.17514 0.18636 0.18797 0.19313 0.20517 Eigenvalues --- 0.20899 0.21122 0.21596 0.21759 0.21984 Eigenvalues --- 0.22696 0.22705 0.23153 0.23487 0.24118 Eigenvalues --- 0.24493 0.24803 0.25255 0.26287 0.26559 Eigenvalues --- 0.27449 0.27805 0.29129 0.30070 0.30580 Eigenvalues --- 0.31006 0.32108 0.32808 0.33410 0.33767 Eigenvalues --- 0.33953 0.34218 0.34665 0.34838 0.35212 Eigenvalues --- 0.35249 0.35377 0.35558 0.35679 0.35687 Eigenvalues --- 0.35820 0.36260 0.36583 0.36756 0.37523 Eigenvalues --- 0.37753 0.38718 0.38994 0.39567 0.40178 Eigenvalues --- 0.42418 0.42880 0.43313 0.43878 0.45329 Eigenvalues --- 0.45680 0.46371 0.46869 0.47692 0.47851 Eigenvalues --- 0.48378 0.48974 0.49397 0.51287 0.51749 Eigenvalues --- 0.52550 0.53414 0.54396 0.55258 0.58282 Eigenvalues --- 0.59107 0.63334 1.25694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.26834508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81874424D-03 Quartic linear search produced a step of -0.02300. Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.801376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932649 6.655188 2 9 0 -2.048454 10.786327 2.831784 3 9 0 2.369584 9.510059 -0.033304 4 8 0 1.063258 8.401864 4.432471 5 7 0 1.116162 11.122829 5.115052 6 7 0 2.082063 10.826786 6.007283 7 7 0 2.796605 12.409250 4.554803 8 7 0 -0.504010 7.371632 6.474173 9 7 0 3.790340 4.335412 11.992561 10 6 0 3.063915 11.625409 5.630486 11 6 0 1.562603 12.059142 4.254261 12 6 0 -0.124545 10.393505 5.118205 13 6 0 -0.076256 9.167879 4.167953 14 6 0 -1.366548 8.305738 4.350767 15 6 0 -1.345553 7.084257 3.427064 16 6 0 -1.491310 7.859257 5.778579 17 6 0 -2.204456 7.262018 8.025257 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001859 4.798007 11.275759 20 6 0 0.115776 6.469315 8.673839 21 6 0 -0.119569 6.404955 10.053562 22 6 0 0.820876 5.856413 10.908800 23 6 0 2.028332 5.364754 10.395355 24 6 0 2.278114 5.434455 9.019405 25 6 0 1.328999 5.981842 8.171421 26 6 0 0.036604 9.654008 2.730894 27 6 0 1.163760 9.344265 1.971468 28 6 0 1.277955 9.821954 0.674979 29 6 0 0.301311 10.612545 0.089008 30 6 0 -0.827806 10.929824 0.836438 31 6 0 -0.939404 10.449647 2.130138 32 1 0 4.007949 11.647156 6.157359 33 1 0 0.960238 12.445480 3.443397 34 1 0 0.944305 8.018628 5.319622 35 1 0 -2.230680 8.930544 4.106713 36 1 0 -2.751817 7.052551 8.932892 37 1 0 -1.038892 6.806124 10.468495 38 1 0 0.634304 5.812730 11.976569 39 1 0 3.215043 5.056903 8.623788 40 1 0 1.516983 6.032254 7.104695 41 1 0 1.949469 8.739795 2.406813 42 1 0 0.429796 10.968731 -0.926753 43 1 0 -1.624429 11.544376 0.431900 44 1 0 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6.278316 9.534985 4.988518 5.865293 18 C 2.543125 6.299275 8.794429 4.084574 5.260347 19 C 8.189819 11.518088 12.267767 7.973490 9.028485 20 C 3.982412 7.579583 9.494214 4.756224 5.943141 21 C 4.703172 8.664358 10.843543 6.081397 6.940768 22 C 6.076482 9.888139 11.639470 6.962823 7.835167 23 C 6.764798 10.159785 11.227508 6.761020 7.865690 24 C 6.291201 9.254640 9.928265 5.596548 6.996549 25 C 4.975423 7.937379 8.991588 4.461712 5.984684 26 C 5.246048 2.374825 3.619987 2.348882 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022623 4.629546 29 C 7.818351 3.615856 2.346953 4.932884 5.117176 30 C 6.893056 2.343497 3.604925 4.785202 4.703488 31 C 5.569078 1.354863 4.063583 3.674889 3.686222 32 H 7.937945 6.962794 6.750980 4.709391 3.118294 33 H 6.803117 3.489855 4.763444 4.164098 2.137322 34 H 4.155319 4.775574 5.736689 0.973682 3.115678 35 H 2.840152 2.258889 6.215948 3.351961 4.126040 36 H 2.453374 7.187442 10.614178 6.052209 6.790017 37 H 4.428950 8.670674 11.367355 6.587792 7.206771 38 H 6.778183 10.749927 12.685365 7.987554 8.689635 39 H 7.116375 9.699382 9.771931 5.778069 7.315190 40 H 4.911494 7.319243 7.985806 3.600236 5.480265 41 H 6.564640 4.511350 2.593063 2.236707 3.702406 42 H 8.854142 4.505729 2.586262 5.975898 6.082618 43 H 7.323766 2.552230 4.506329 5.753574 5.442467 44 H 4.157465 2.306817 6.090332 3.354826 2.077632 45 H 3.481522 3.826029 6.745259 2.735479 2.035654 46 H 4.211271 4.651131 5.515672 2.569158 5.112908 47 H 3.483166 4.396328 6.601538 3.912427 5.936566 48 H 4.615688 3.492189 4.898578 3.310922 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321047 0.000000 9 N 8.993314 11.022460 7.623168 0.000000 10 C 1.320533 1.357555 5.615738 9.702977 0.000000 11 C 2.204910 1.317445 5.583157 11.157961 2.082320 12 C 2.418122 3.593573 3.333821 9.964115 3.456341 13 C 3.285339 4.348502 2.954340 9.976362 4.247250 14 C 4.581773 5.849126 2.474951 10.037630 5.682156 15 C 5.693207 6.839943 3.174217 10.358634 6.702279 16 C 4.650541 6.370736 1.302456 8.884081 5.912352 17 C 5.929084 7.971742 2.304212 7.761579 7.247748 18 C 5.119832 7.256052 1.376535 6.859499 6.414663 19 C 8.059096 10.156003 6.478417 1.161681 8.859254 20 C 5.473970 7.709483 2.456998 5.391649 6.673741 21 C 6.385307 8.648236 3.727504 4.830126 7.546610 22 C 7.093663 9.338975 4.870023 3.507948 8.134687 23 C 7.006558 9.182985 5.080943 2.591387 7.935503 24 C 6.179688 8.297546 4.239230 3.512034 7.101420 25 C 5.359485 7.519666 2.858687 4.834257 6.427763 26 C 4.036588 4.305300 4.417425 11.320622 4.632350 27 C 4.396470 4.328271 5.191059 11.506948 4.711965 28 C 5.485412 4.904429 6.542945 12.825829 5.567688 29 C 6.184089 5.421988 7.205719 13.902169 6.274221 30 C 5.934273 5.399193 6.674551 13.757639 6.213874 31 C 4.929884 4.865881 5.341759 12.530832 5.446229 32 H 2.098706 2.148565 6.224006 9.357272 1.081327 33 H 3.232983 2.146807 6.088806 12.119030 3.143459 34 H 3.106947 4.826336 1.961940 8.135976 4.195027 35 H 5.080123 6.129907 3.319105 10.934099 6.133263 36 H 6.794883 8.868308 3.346602 7.716492 8.101831 37 H 6.768197 9.004322 4.069460 5.634597 7.966484 38 H 7.929006 10.162294 5.831148 3.484723 8.942204 39 H 6.435937 8.413605 4.879567 3.492871 7.219970 40 H 4.950875 6.986091 2.505175 5.651430 5.987460 41 H 4.163712 4.335482 4.943162 10.708593 4.467754 42 H 7.129585 6.142013 8.281595 14.906470 7.096984 43 H 6.733343 6.106707 7.428068 14.660756 7.000888 44 H 3.250878 3.984206 4.059853 10.900744 4.122420 45 H 2.487658 4.185904 2.716071 9.138246 3.728529 46 H 5.559357 6.814831 2.986336 9.628150 6.538356 47 H 6.593625 7.846258 3.479748 10.549785 7.670554 48 H 6.047748 6.848024 4.177153 11.314936 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480221 17 C 7.171021 4.752178 4.800034 3.910668 4.681100 18 C 6.593313 4.336875 4.250169 3.666146 4.352802 19 C 10.202792 8.888165 8.893339 8.907450 9.258992 20 C 7.271322 5.300901 5.255675 4.925311 5.481084 21 C 8.272329 6.345574 6.502001 6.139203 6.773106 22 C 9.127260 7.416873 7.563707 7.334290 7.885264 23 C 9.096415 7.600758 7.594312 7.530713 7.930755 24 C 8.191765 6.751615 6.558818 6.582097 6.864917 25 C 7.234106 5.558569 5.305971 5.221481 5.556750 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569422 3.558453 2.528498 3.625198 3.677370 28 C 4.230519 4.694245 3.802969 4.775324 4.685269 29 C 4.586156 5.051945 4.343663 5.125007 5.128703 30 C 4.320987 4.372155 3.842951 4.418888 4.665596 31 C 3.655463 3.097691 2.557469 3.116086 3.629439 32 H 3.125897 4.441733 5.175450 6.581342 7.545499 33 H 1.081481 2.862226 3.513114 4.834740 5.836064 34 H 4.224102 2.612097 1.920589 2.522133 3.114205 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097516 5.711075 5.859853 4.948265 5.682669 37 H 8.542755 6.506223 6.797159 6.307361 7.053591 38 H 9.975642 8.282300 8.528563 8.268697 8.867392 39 H 8.417522 7.205643 6.898350 7.057239 7.205216 40 H 6.667116 5.065695 4.582031 4.589946 4.777635 41 H 3.818481 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097515 5.427263 6.178235 6.098911 43 H 5.003259 5.053277 4.690700 5.090461 5.379725 44 H 2.758366 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167886 46 H 5.954826 4.192830 2.758011 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798513 4.234341 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265876 6.742932 27 C 4.873268 7.233878 6.554315 10.517457 7.367861 28 C 6.129253 8.526843 7.908903 11.856999 8.750577 29 C 6.570030 8.971563 8.541871 12.893611 9.534154 30 C 5.856054 8.187007 7.939920 12.698225 9.067046 31 C 4.508419 6.820100 6.580717 11.450632 7.731524 32 H 6.688311 7.830227 6.908310 8.609360 6.949224 33 H 5.700579 7.607694 7.159496 11.135437 7.986562 34 H 2.483599 4.219907 3.197893 7.076828 3.786502 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745139 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286033 9.762347 6.913257 42 H 7.636815 10.040791 9.621039 13.913829 10.607294 43 H 6.494982 8.736938 8.632566 13.583273 9.834333 44 H 3.382131 5.117600 4.973207 9.809831 6.076318 45 H 2.537407 3.880346 3.478099 8.047435 4.408012 46 H 2.758997 4.803010 4.190972 8.565587 5.084141 47 H 2.698367 4.505257 4.412773 9.441864 5.596088 48 H 3.433132 5.713484 5.405731 10.231509 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006034 7.897744 6.689875 27 C 8.695213 9.599926 9.356595 8.136449 7.054971 28 C 10.079027 10.984786 10.719860 9.480501 8.422927 29 C 10.824661 11.830411 11.693703 10.510582 9.371497 30 C 10.292299 11.397812 11.423678 10.334735 9.106937 31 C 8.933774 10.062867 10.147778 9.108598 7.848824 32 H 7.726414 8.140413 7.832501 7.055585 6.582477 33 H 9.019324 9.958286 9.980342 9.054453 8.016783 34 H 5.113312 5.994107 5.829342 4.705888 3.525513 35 H 6.797087 8.064158 8.390533 7.529036 6.155323 36 H 2.933259 4.254303 5.276104 5.284498 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048281 8.672596 7.399976 6.420436 42 H 11.903662 12.898412 12.733813 11.531285 10.414144 43 H 11.011568 12.169546 12.280098 11.238603 9.978211 44 H 7.040254 8.188964 8.494826 7.714704 6.486235 45 H 5.352216 6.446497 6.739398 6.015288 4.828178 46 H 6.441304 7.424579 7.300432 6.139732 4.911871 47 H 6.796921 7.949369 8.099228 7.128067 5.817963 48 H 7.831940 8.930475 8.926181 7.808727 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560073 6.390675 7.185713 7.225739 33 H 3.025405 3.438826 3.827266 3.878886 3.505787 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031459 4.988179 5.038061 4.081651 36 H 7.280636 8.309340 9.596968 10.010466 9.180830 37 H 8.314902 9.137467 10.505996 11.136369 10.479789 38 H 10.029714 10.623281 12.008917 12.824320 12.346049 39 H 8.121703 8.175732 9.467924 10.592330 10.558345 40 H 5.868455 6.119167 7.467276 8.466214 8.293086 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322209 3.670064 4.771203 5.480176 5.254119 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662394 3.192081 3.949808 4.272452 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822233 4.808065 0.000000 35 H 2.807475 7.106730 4.793403 3.518986 0.000000 36 H 7.816813 8.631826 8.543863 5.258360 5.204848 37 H 9.100184 8.215357 9.227722 5.649259 6.812179 38 H 10.996806 8.904224 10.812706 7.019760 8.936639 39 H 9.407902 7.081201 9.301165 4.984534 8.066285 40 H 7.091785 6.215263 7.405710 2.731324 5.606510 41 H 3.368342 5.172687 3.973057 3.164632 4.516601 42 H 3.389504 7.965431 4.643314 6.927122 6.047157 43 H 2.133472 8.032131 4.069594 6.551268 4.550155 44 H 2.775165 5.156291 2.734512 3.611919 2.594813 45 H 4.087952 4.572746 3.812816 2.518248 3.038808 46 H 4.258870 7.272826 6.122206 2.676367 3.059560 47 H 4.440082 8.507060 6.783143 3.933827 2.523647 48 H 3.086974 7.800568 5.644995 3.769891 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299332 4.955672 4.297980 0.000000 40 H 4.754573 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812497 10.093443 7.335949 5.439478 42 H 11.075727 12.220311 13.896829 11.572387 9.489728 43 H 9.680618 11.114275 13.085603 11.515851 9.207505 44 H 6.009831 7.058667 8.999953 8.225982 6.039470 45 H 4.786954 5.462736 7.270672 6.585715 4.512076 46 H 5.816204 6.879735 8.452527 6.364841 4.026447 47 H 5.399146 6.987029 8.883116 7.543827 5.152042 48 H 6.713362 8.115236 9.923418 8.071546 5.684164 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925578 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505807 6.443045 6.090443 4.754889 4.373844 47 H 4.904111 6.914501 6.016788 4.936840 4.823156 48 H 3.546368 5.176248 4.590447 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087585021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713431145 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000843 -0.000000657 2 9 0.000000004 -0.000000372 -0.000000280 3 9 0.000000777 0.000000835 0.000000407 4 8 0.000000212 0.000000176 0.000000180 5 7 -0.000000400 0.000000211 0.000000427 6 7 -0.000000667 0.000000422 0.000000354 7 7 -0.000000644 0.000000712 0.000000680 8 7 0.000000034 -0.000000199 -0.000000378 9 7 -0.000000252 0.000000325 0.000000270 10 6 -0.000000750 0.000000471 0.000000824 11 6 -0.000000781 0.000000279 0.000000430 12 6 -0.000000376 -0.000000044 0.000000104 13 6 0.000000033 0.000000053 -0.000000110 14 6 0.000000210 -0.000000257 -0.000000250 15 6 0.000000683 -0.000000240 -0.000000416 16 6 0.000000106 -0.000000442 -0.000000384 17 6 -0.000000250 -0.000000738 -0.000000541 18 6 -0.000000047 -0.000000459 -0.000000278 19 6 -0.000000257 0.000000221 0.000000178 20 6 -0.000000008 -0.000000308 -0.000000262 21 6 -0.000000363 -0.000000453 -0.000000175 22 6 -0.000000236 -0.000000350 -0.000000089 23 6 -0.000000115 0.000000003 -0.000000007 24 6 -0.000000007 0.000000200 0.000000207 25 6 0.000000163 -0.000000002 0.000000052 26 6 0.000000233 0.000000168 -0.000000015 27 6 0.000000363 0.000000434 0.000000260 28 6 0.000000547 0.000000560 0.000000276 29 6 0.000000454 0.000000387 0.000000150 30 6 0.000000263 0.000000068 0.000000006 31 6 0.000000198 -0.000000079 -0.000000061 32 1 -0.000000792 0.000000793 0.000000878 33 1 -0.000000493 0.000000301 0.000000414 34 1 0.000000186 0.000000153 0.000000044 35 1 0.000000161 -0.000000513 -0.000000422 36 1 -0.000000310 -0.000000953 -0.000000607 37 1 -0.000000549 -0.000000644 -0.000000355 38 1 -0.000000567 -0.000000399 -0.000000151 39 1 0.000000171 0.000000449 0.000000278 40 1 0.000000256 0.000000159 0.000000042 41 1 0.000000491 0.000000582 0.000000282 42 1 0.000000589 0.000000481 0.000000178 43 1 0.000000224 -0.000000076 -0.000000133 44 1 -0.000000407 -0.000000270 -0.000000027 45 1 -0.000000450 -0.000000158 -0.000000078 46 1 0.000000767 -0.000000052 -0.000000281 47 1 0.000000795 -0.000000433 -0.000000620 48 1 0.000000804 -0.000000161 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000953 RMS 0.000000409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000033 Search for a local minimum. Step number 168 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 69 71 72 73 74 75 76 78 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 159 160 161 162 163 166 168 DE= 2.14D-11 DEPred=-1.80D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00004 0.00085 0.00175 0.00274 0.00344 Eigenvalues --- 0.00397 0.00584 0.00978 0.01037 0.01235 Eigenvalues --- 0.01396 0.01516 0.01729 0.01844 0.01907 Eigenvalues --- 0.01938 0.01990 0.02050 0.02098 0.02121 Eigenvalues --- 0.02142 0.02159 0.02203 0.02216 0.02235 Eigenvalues --- 0.02276 0.02285 0.02309 0.02349 0.02470 Eigenvalues --- 0.02721 0.02981 0.03276 0.03586 0.04265 Eigenvalues --- 0.04463 0.04891 0.05079 0.05146 0.05212 Eigenvalues --- 0.05449 0.05571 0.06028 0.06294 0.06667 Eigenvalues --- 0.07138 0.07247 0.07955 0.09013 0.10963 Eigenvalues --- 0.11366 0.11909 0.13014 0.13296 0.13825 Eigenvalues --- 0.14222 0.14700 0.14916 0.15171 0.15355 Eigenvalues --- 0.15441 0.15812 0.15865 0.16021 0.16194 Eigenvalues --- 0.16885 0.17720 0.18646 0.19086 0.19682 Eigenvalues --- 0.19864 0.20812 0.20907 0.21666 0.21910 Eigenvalues --- 0.22119 0.22388 0.22487 0.23363 0.23535 Eigenvalues --- 0.23894 0.24624 0.24846 0.25655 0.25892 Eigenvalues --- 0.27047 0.27886 0.28354 0.28887 0.29653 Eigenvalues --- 0.30088 0.31435 0.31708 0.32701 0.33236 Eigenvalues --- 0.33842 0.34163 0.34306 0.34552 0.34670 Eigenvalues --- 0.35126 0.35314 0.35465 0.35525 0.35675 Eigenvalues --- 0.35757 0.35917 0.36315 0.36654 0.36926 Eigenvalues --- 0.37537 0.38013 0.38566 0.40412 0.41306 Eigenvalues --- 0.41645 0.42326 0.43248 0.44324 0.44976 Eigenvalues --- 0.45705 0.45884 0.46320 0.46698 0.47166 Eigenvalues --- 0.47957 0.48517 0.49089 0.50114 0.51071 Eigenvalues --- 0.52458 0.53361 0.53918 0.56419 0.57777 Eigenvalues --- 0.62569 0.65702 1.25717 Eigenvalue 1 is 4.36D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.33279 0.31657 0.31483 0.28530 0.26908 D68 D73 D37 D31 D34 1 0.26733 -0.18121 0.17576 0.16861 0.16642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.09146312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49215 0.50785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 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0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.334293D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932646 6.655188 2 9 0 -2.048452 10.786331 2.831786 3 9 0 2.369583 9.510055 -0.033304 4 8 0 1.063257 8.401864 4.432471 5 7 0 1.116162 11.122830 5.115051 6 7 0 2.082067 10.826785 6.007279 7 7 0 2.796603 12.409250 4.554797 8 7 0 -0.504010 7.371631 6.474173 9 7 0 3.790342 4.335418 11.992564 10 6 0 3.063917 11.625409 5.630479 11 6 0 1.562601 12.059142 4.254259 12 6 0 -0.124544 10.393505 5.118207 13 6 0 -0.076257 9.167879 4.167955 14 6 0 -1.366548 8.305739 4.350768 15 6 0 -1.345554 7.084259 3.427062 16 6 0 -1.491311 7.859256 5.778579 17 6 0 -2.204457 7.262013 8.025255 18 6 0 -0.879871 7.033823 7.754589 19 6 0 3.001859 4.798010 11.275761 20 6 0 0.115776 6.469313 8.673839 21 6 0 -0.119571 6.404952 10.053562 22 6 0 0.820875 5.856412 10.908800 23 6 0 2.028332 5.364756 10.395357 24 6 0 2.278115 5.434458 9.019407 25 6 0 1.329000 5.981842 8.171422 26 6 0 0.036604 9.654009 2.730895 27 6 0 1.163759 9.344264 1.971469 28 6 0 1.277955 9.821952 0.674980 29 6 0 0.301312 10.612545 0.089010 30 6 0 -0.827804 10.929826 0.836440 31 6 0 -0.939402 10.449650 2.130140 32 1 0 4.007953 11.647155 6.157350 33 1 0 0.960233 12.445482 3.443398 34 1 0 0.944305 8.018628 5.319622 35 1 0 -2.230680 8.930545 4.106715 36 1 0 -2.751819 7.052544 8.932890 37 1 0 -1.038895 6.806118 10.468494 38 1 0 0.634301 5.812729 11.976569 39 1 0 3.215045 5.056907 8.623790 40 1 0 1.516985 6.032255 7.104697 41 1 0 1.949467 8.739792 2.406814 42 1 0 0.429797 10.968730 -0.926751 43 1 0 -1.624426 11.544380 0.431902 44 1 0 -0.941869 11.060917 4.837149 45 1 0 -0.279910 10.058416 6.145531 46 1 0 -0.449799 6.490516 3.621299 47 1 0 -2.227594 6.459944 3.592026 48 1 0 -1.333200 7.398130 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862886 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646098 4.234455 4.783066 0.000000 5 N 5.422777 3.916799 5.538742 2.805774 0.000000 6 N 5.875164 5.210238 6.189110 3.065653 1.347845 7 N 7.611287 5.392328 5.444111 4.367905 2.189211 8 N 2.554530 5.226133 7.428166 2.772409 4.306236 9 N 9.348537 12.634305 13.168786 9.007107 10.025986 10 C 7.164600 5.888383 6.085660 3.978581 2.076536 11 C 6.596581 4.084505 5.052946 3.695509 1.347943 12 C 4.077577 3.013877 5.791305 2.418210 1.439193 13 C 4.024879 2.879980 4.873375 1.398299 2.478041 14 C 2.843206 2.987580 5.884652 2.433079 3.831969 15 C 3.720674 3.814939 5.626798 2.923919 5.021893 16 C 1.737434 4.190676 7.170050 2.938069 4.229669 17 C 1.715597 6.278318 9.534983 4.988518 5.865297 18 C 2.543125 6.299277 8.794427 4.084575 5.260351 19 C 8.189819 11.518088 12.267766 7.973491 9.028486 20 C 3.982412 7.579585 9.494213 4.756224 5.943144 21 C 4.703171 8.664359 10.843542 6.081398 6.940771 22 C 6.076481 9.888139 11.639469 6.962824 7.835170 23 C 6.764797 10.159786 11.227507 6.761021 7.865692 24 C 6.291201 9.254641 9.928264 5.596549 6.996550 25 C 4.975424 7.937381 8.991586 4.461712 5.984686 26 C 5.246049 2.374825 3.619987 2.348882 3.001180 27 C 6.417181 3.624639 2.345338 2.637186 3.612156 28 C 7.585797 4.080052 1.338132 4.022622 4.629545 29 C 7.818350 3.615856 2.346953 4.932882 5.117173 30 C 6.893057 2.343497 3.604925 4.785201 4.703485 31 C 5.569079 1.354863 4.063583 3.674888 3.686219 32 H 7.937951 6.962790 6.750974 4.709390 3.118294 33 H 6.803117 3.489848 4.763450 4.164100 2.137322 34 H 4.155319 4.775574 5.736687 0.973682 3.115679 35 H 2.840152 2.258892 6.215947 3.351961 4.126040 36 H 2.453374 7.187444 10.614176 6.052209 6.790022 37 H 4.428949 8.670675 11.367354 6.587793 7.206776 38 H 6.778182 10.749928 12.685364 7.987555 8.689638 39 H 7.116375 9.699383 9.771930 5.778069 7.315189 40 H 4.911494 7.319245 7.985804 3.600237 5.480265 41 H 6.564638 4.511350 2.593063 2.236706 3.702407 42 H 8.854142 4.505729 2.586262 5.975897 6.082616 43 H 7.323768 2.552230 4.506329 5.753573 5.442463 44 H 4.157465 2.306817 6.090336 3.354826 2.077632 45 H 3.481526 3.826031 6.745259 2.735478 2.035654 46 H 4.211267 4.651134 5.515673 2.569162 5.112912 47 H 3.483166 4.396325 6.601532 3.912430 5.936566 48 H 4.615689 3.492190 4.898569 3.310917 5.229913 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321049 0.000000 9 N 8.993314 11.022462 7.623168 0.000000 10 C 1.320533 1.357555 5.615741 9.702978 0.000000 11 C 2.204910 1.317445 5.583159 11.157962 2.082320 12 C 2.418122 3.593572 3.333821 9.964113 3.456341 13 C 3.285337 4.348501 2.954340 9.976361 4.247249 14 C 4.581773 5.849125 2.474951 10.037630 5.682156 15 C 5.693206 6.839940 3.174218 10.358638 6.702278 16 C 4.650544 6.370738 1.302456 8.884081 5.912355 17 C 5.929090 7.971746 2.304212 7.761579 7.247754 18 C 5.119837 7.256056 1.376536 6.859498 6.414668 19 C 8.059098 10.156007 6.478418 1.161681 8.859257 20 C 5.473975 7.709487 2.456998 5.391650 6.673746 21 C 6.385313 8.648242 3.727504 4.830126 7.546617 22 C 7.093668 9.338980 4.870023 3.507949 8.134693 23 C 7.006560 9.182989 5.080943 2.591387 7.935507 24 C 6.179688 8.297548 4.239230 3.512034 7.101422 25 C 5.359486 7.519668 2.858687 4.834257 6.427765 26 C 4.036584 4.305295 4.417425 11.320621 4.632346 27 C 4.396466 4.328268 5.191058 11.506947 4.711961 28 C 5.485407 4.904425 6.542944 12.825827 5.567683 29 C 6.184084 5.421981 7.205719 13.902167 6.274214 30 C 5.934268 5.399186 6.674551 13.757638 6.213867 31 C 4.929880 4.865875 5.341759 12.530831 5.446224 32 H 2.098706 2.148565 6.224010 9.357274 1.081328 33 H 3.232983 2.146806 6.088807 12.119031 3.143459 34 H 3.106947 4.826337 1.961941 8.135977 4.195028 35 H 5.080123 6.129905 3.319105 10.934099 6.133262 36 H 6.794891 8.868313 3.346602 7.716492 8.101839 37 H 6.768205 9.004329 4.069460 5.634597 7.966493 38 H 7.929011 10.162301 5.831148 3.484724 8.942211 39 H 6.435936 8.413605 4.879567 3.492871 7.219970 40 H 4.950875 6.986092 2.505176 5.651430 5.987461 41 H 4.163708 4.335480 4.943160 10.708592 4.467751 42 H 7.129580 6.142006 8.281594 14.906469 7.096977 43 H 6.733339 6.106698 7.428068 14.660755 7.000880 44 H 3.250878 3.984207 4.059852 10.900740 4.122420 45 H 2.487657 4.185904 2.716071 9.138241 3.728529 46 H 5.559359 6.814834 2.986335 9.628153 6.538359 47 H 6.593627 7.846256 3.479754 10.549797 7.670555 48 H 6.047742 6.848016 4.177153 11.314937 6.911485 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547608 1.562549 0.000000 15 C 5.821605 3.911770 2.549806 1.531563 0.000000 16 C 5.411929 2.954075 2.511769 1.501186 2.480221 17 C 7.171024 4.752180 4.800035 3.910667 4.681099 18 C 6.593316 4.336876 4.250169 3.666146 4.352803 19 C 10.202794 8.888163 8.893339 8.907451 9.258996 20 C 7.271325 5.300901 5.255675 4.925311 5.481086 21 C 8.272332 6.345574 6.502001 6.139202 6.773108 22 C 9.127263 7.416873 7.563707 7.334290 7.885266 23 C 9.096417 7.600757 7.594312 7.530714 7.930758 24 C 8.191766 6.751613 6.558818 6.582098 6.864921 25 C 7.234107 5.558568 5.305971 5.221482 5.556754 26 C 3.230166 2.504412 1.521249 2.531927 2.999771 27 C 3.569421 3.558453 2.528498 3.625197 3.677367 28 C 4.230518 4.694246 3.802969 4.775323 4.685266 29 C 4.586153 5.051946 4.343663 5.125007 5.128700 30 C 4.320981 4.372155 3.842951 4.418889 4.665595 31 C 3.655457 3.097691 2.557469 3.116087 3.629438 32 H 3.125898 4.441733 5.175449 6.581343 7.545497 33 H 1.081481 2.862226 3.513115 4.834740 5.836063 34 H 4.224103 2.612097 1.920590 2.522133 3.114207 35 H 4.919234 2.756660 2.168321 1.093923 2.157348 36 H 8.097519 5.711077 5.859853 4.948264 5.682669 37 H 8.542760 6.506224 6.797160 6.307360 7.053592 38 H 9.975645 8.282300 8.528563 8.268697 8.867394 39 H 8.417522 7.205641 6.898350 7.057240 7.205221 40 H 6.667117 5.065695 4.582031 4.589947 4.777639 41 H 3.818482 3.793144 2.718167 3.868245 3.826077 42 H 5.414343 6.097516 5.427263 6.178235 6.098908 43 H 5.003252 5.053277 4.690700 5.090462 5.379724 44 H 2.758366 1.091995 2.186481 2.829828 4.238527 45 H 3.312803 1.091705 2.178380 2.733832 4.167887 46 H 5.954829 4.192833 2.758014 2.160460 1.092078 47 H 6.793758 4.714334 3.506117 2.173487 1.093150 48 H 5.798506 4.234338 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265876 6.742932 27 C 4.873267 7.233877 6.554315 10.517457 7.367860 28 C 6.129252 8.526842 7.908903 11.856998 8.750576 29 C 6.570030 8.971563 8.541870 12.893610 9.534153 30 C 5.856055 8.187008 7.939920 12.698225 9.067047 31 C 4.508420 6.820101 6.580718 11.450632 7.731525 32 H 6.688315 7.830235 6.908316 8.609365 6.949231 33 H 5.700580 7.607696 7.159498 11.135439 7.986564 34 H 2.483600 4.219908 3.197894 7.076829 3.786503 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745139 2.728079 4.583871 2.160438 38 H 6.864516 5.076598 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406298 40 H 3.761165 4.026023 2.677764 4.596302 2.148630 41 H 4.897254 7.141835 6.286031 9.762347 6.913255 42 H 7.636815 10.040790 9.621039 13.913828 10.607294 43 H 6.494984 8.736940 8.632568 13.583273 9.834334 44 H 3.382131 5.117599 4.973207 9.809828 6.076317 45 H 2.537411 3.880350 3.478100 8.047431 4.408011 46 H 2.758995 4.803006 4.190970 8.565589 5.084140 47 H 2.698370 4.505260 4.412779 9.441875 5.596096 48 H 3.433132 5.713484 5.405732 10.231510 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006034 7.897744 6.689875 27 C 8.695212 9.599925 9.356594 8.136449 7.054970 28 C 10.079026 10.984785 10.719859 9.480500 8.422926 29 C 10.824661 11.830411 11.693703 10.510582 9.371496 30 C 10.292299 11.397812 11.423678 10.334735 9.106938 31 C 8.933774 10.062867 10.147778 9.108599 7.848825 32 H 7.726424 8.140421 7.832506 7.055588 6.582480 33 H 9.019326 9.958288 9.980344 9.054455 8.016785 34 H 5.113313 5.994108 5.829342 4.705889 3.525514 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933259 4.254303 5.276104 5.284498 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084827 2.155049 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258641 9.048280 8.672595 7.399975 6.420434 42 H 11.903661 12.898412 12.733812 11.531284 10.414143 43 H 11.011568 12.169547 12.280098 11.238603 9.978212 44 H 7.040252 8.188961 8.494823 7.714702 6.486233 45 H 5.352216 6.446495 6.739395 6.015284 4.828176 46 H 6.441303 7.424579 7.300434 6.139735 4.911873 47 H 6.796928 7.949377 8.099238 7.128078 5.817973 48 H 7.831940 8.930476 8.926182 7.808728 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611135 5.560067 6.390668 7.185705 7.225731 33 H 3.025405 3.438830 3.827270 3.878886 3.505784 34 H 3.193728 3.607714 4.993596 5.873768 5.631551 35 H 2.748974 4.031458 4.988179 5.038062 4.081652 36 H 7.280636 8.309339 9.596967 10.010466 9.180830 37 H 8.314903 9.137467 10.505996 11.136370 10.479789 38 H 10.029714 10.623281 12.008917 12.824320 12.346049 39 H 8.121702 8.175731 9.467922 10.592329 10.558344 40 H 5.868455 6.119166 7.467275 8.466214 8.293086 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692960 6.109528 5.407957 46 H 3.322212 3.670067 4.771205 5.480179 5.254122 47 H 4.008764 4.737804 5.665786 5.992544 5.434382 48 H 2.662389 3.192073 3.949801 4.272446 3.887363 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822234 4.808067 0.000000 35 H 2.807477 7.106730 4.793401 3.518987 0.000000 36 H 7.816814 8.631836 8.543865 5.258360 5.204847 37 H 9.100185 8.215368 9.227725 5.649260 6.812178 38 H 10.996806 8.904234 10.812708 7.019761 8.936638 39 H 9.407902 7.081201 9.301166 4.984534 8.066286 40 H 7.091786 6.215263 7.405712 2.731324 5.606511 41 H 3.368342 5.172682 3.973063 3.164630 4.516601 42 H 3.389504 7.965422 4.643314 6.927121 6.047158 43 H 2.133472 8.032123 4.069589 6.551268 4.550157 44 H 2.775167 5.156292 2.734512 3.611919 2.594812 45 H 4.087954 4.572746 3.812816 2.518247 3.038810 46 H 4.258874 7.272829 6.122211 2.676370 3.059560 47 H 4.440079 8.507061 6.783140 3.933831 2.523645 48 H 3.086972 7.800560 5.644990 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299332 4.955672 4.297981 0.000000 40 H 4.754573 4.294941 4.956053 2.478378 0.000000 41 H 8.218185 8.812496 10.093443 7.335948 5.439476 42 H 11.075726 12.220311 13.896829 11.572386 9.489727 43 H 9.680619 11.114276 13.085603 11.515851 9.207506 44 H 6.009831 7.058666 8.999951 8.225979 6.039468 45 H 4.786958 5.462738 7.270670 6.585710 4.512073 46 H 5.816199 6.879732 8.452527 6.364844 4.026450 47 H 5.399149 6.987034 8.883124 7.543838 5.152052 48 H 6.713362 8.115236 9.923418 8.071547 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776250 0.000000 46 H 3.505809 6.443047 6.090447 4.754891 4.373846 47 H 4.904108 6.914494 6.016783 4.936838 4.823159 48 H 3.546360 5.176242 4.590446 4.427819 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088393077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714239150 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000229 -0.000000925 -0.000000617 2 9 -0.000000171 -0.000000340 -0.000000172 3 9 0.000000788 0.000000873 0.000000404 4 8 0.000000219 0.000000132 0.000000241 5 7 -0.000000669 -0.000000198 0.000000568 6 7 -0.000000669 0.000000616 0.000000476 7 7 -0.000000479 0.000000689 0.000000954 8 7 0.000000057 -0.000000336 -0.000000155 9 7 -0.000000482 0.000000348 0.000000147 10 6 -0.000000603 0.000000496 0.000000487 11 6 -0.000000560 0.000000578 0.000000451 12 6 -0.000000304 -0.000000137 0.000000148 13 6 0.000000099 0.000000074 -0.000000014 14 6 0.000000364 -0.000000131 -0.000000507 15 6 0.000000552 -0.000000228 -0.000000453 16 6 0.000000346 -0.000000343 -0.000000339 17 6 -0.000000328 -0.000000731 -0.000000263 18 6 -0.000000055 -0.000000365 -0.000000701 19 6 0.000000230 0.000000156 0.000000395 20 6 -0.000000154 -0.000000230 -0.000000075 21 6 -0.000000404 -0.000000480 -0.000000191 22 6 -0.000000430 -0.000000249 -0.000000043 23 6 -0.000000352 -0.000000009 0.000000171 24 6 0.000000171 0.000000134 0.000000051 25 6 -0.000000005 0.000000042 -0.000000095 26 6 0.000000138 0.000000152 -0.000000114 27 6 0.000000370 0.000000461 0.000000245 28 6 0.000000454 0.000000584 0.000000268 29 6 0.000000495 0.000000409 0.000000175 30 6 0.000000338 0.000000092 -0.000000087 31 6 0.000000368 -0.000000194 -0.000000103 32 1 -0.000000957 0.000000784 0.000000842 33 1 -0.000000599 0.000000258 0.000000266 34 1 0.000000146 0.000000134 0.000000088 35 1 0.000000118 -0.000000473 -0.000000447 36 1 -0.000000269 -0.000000921 -0.000000643 37 1 -0.000000437 -0.000000638 -0.000000400 38 1 -0.000000500 -0.000000420 -0.000000195 39 1 0.000000296 0.000000383 0.000000270 40 1 0.000000297 0.000000156 -0.000000004 41 1 0.000000455 0.000000594 0.000000270 42 1 0.000000577 0.000000458 0.000000192 43 1 0.000000203 -0.000000089 -0.000000136 44 1 -0.000000388 -0.000000288 -0.000000051 45 1 -0.000000491 -0.000000160 -0.000000117 46 1 0.000000902 -0.000000074 -0.000000238 47 1 0.000000760 -0.000000486 -0.000000580 48 1 0.000000787 -0.000000160 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000957 RMS 0.000000421 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 0.000000069 Search for a local minimum. Step number 169 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 Trust test= 0.00D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00106 0.00218 0.00333 0.00406 0.00486 Eigenvalues --- 0.00604 0.00787 0.00977 0.01112 0.01327 Eigenvalues --- 0.01392 0.01738 0.01778 0.01835 0.01947 Eigenvalues --- 0.02017 0.02055 0.02072 0.02128 0.02141 Eigenvalues --- 0.02162 0.02179 0.02200 0.02219 0.02240 Eigenvalues --- 0.02290 0.02320 0.02380 0.02452 0.02482 Eigenvalues --- 0.02692 0.03403 0.03623 0.03956 0.04386 Eigenvalues --- 0.04761 0.04962 0.05156 0.05251 0.05441 Eigenvalues --- 0.05475 0.05602 0.06026 0.06373 0.06907 Eigenvalues --- 0.07215 0.07768 0.07852 0.09204 0.10543 Eigenvalues --- 0.11616 0.12076 0.12626 0.13678 0.13775 Eigenvalues --- 0.14557 0.14831 0.15053 0.15249 0.15428 Eigenvalues --- 0.15570 0.15707 0.15812 0.15906 0.16802 Eigenvalues --- 0.16904 0.18539 0.18848 0.19082 0.20067 Eigenvalues --- 0.20179 0.21136 0.21653 0.21883 0.22136 Eigenvalues --- 0.22459 0.22587 0.22730 0.23596 0.23871 Eigenvalues --- 0.24209 0.24892 0.25072 0.25925 0.26627 Eigenvalues --- 0.26939 0.27848 0.28845 0.29155 0.30331 Eigenvalues --- 0.30830 0.31448 0.31862 0.33054 0.33428 Eigenvalues --- 0.33648 0.34165 0.34371 0.34671 0.34786 Eigenvalues --- 0.35183 0.35227 0.35368 0.35566 0.35637 Eigenvalues --- 0.35702 0.36039 0.36412 0.36536 0.36727 Eigenvalues --- 0.37679 0.38609 0.38986 0.39108 0.40470 Eigenvalues --- 0.41734 0.42594 0.42856 0.43902 0.44989 Eigenvalues --- 0.45400 0.46018 0.46224 0.47027 0.47472 Eigenvalues --- 0.48025 0.48329 0.49723 0.50412 0.51546 Eigenvalues --- 0.52480 0.53096 0.53662 0.56980 0.58080 Eigenvalues --- 0.59775 0.62600 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.31965960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06029236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93709 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14456 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 -0.00000 -0.00000 1.17169 D6 -0.94570 0.00000 0.00000 -0.00000 -0.00000 -0.94570 D7 -3.04305 0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06965 -0.00000 0.00000 0.00000 0.00000 3.06966 D10 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 -0.00000 0.00000 -0.00001 -0.00001 -3.06207 D13 0.08159 -0.00000 0.00000 -0.00001 -0.00001 0.08158 D14 -1.59785 -0.00000 0.00000 -0.00000 -0.00000 -1.59786 D15 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54297 D16 0.49280 -0.00000 0.00000 -0.00000 -0.00000 0.49279 D17 1.44374 0.00000 0.00000 -0.00000 -0.00000 1.44374 D18 -0.69861 -0.00000 0.00000 -0.00000 -0.00000 -0.69861 D19 -2.74879 0.00000 0.00000 -0.00000 -0.00000 -2.74879 D20 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D22 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00234 D23 -3.13646 0.00000 0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 0.00000 0.00000 0.00000 0.00000 0.00854 D25 -3.13522 0.00000 0.00000 0.00001 0.00001 -3.13521 D26 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01338 -0.00000 0.00000 -0.00000 -0.00000 0.01338 D29 -3.14087 -0.00000 0.00000 0.00000 0.00000 -3.14086 D30 0.88567 0.00000 0.00000 -0.00000 -0.00000 0.88566 D31 3.00945 0.00000 0.00000 -0.00000 -0.00000 3.00945 D32 -1.15990 -0.00000 0.00000 -0.00001 -0.00001 -1.15990 D33 3.01983 0.00000 0.00000 -0.00000 -0.00000 3.01983 D34 -1.13957 0.00000 0.00000 -0.00001 -0.00001 -1.13957 D35 0.97427 -0.00000 0.00000 -0.00001 -0.00001 0.97426 D36 -1.16879 0.00000 0.00000 -0.00001 -0.00001 -1.16880 D37 0.95499 -0.00000 0.00000 -0.00001 -0.00001 0.95498 D38 3.06883 -0.00000 0.00000 -0.00001 -0.00001 3.06882 D39 -1.01890 -0.00000 0.00000 0.00000 0.00000 -1.01890 D40 1.10531 -0.00000 0.00000 0.00000 0.00000 1.10532 D41 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11269 D42 -3.13866 0.00000 0.00000 0.00001 0.00001 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00000 -1.01444 D44 1.05073 0.00000 0.00000 0.00000 0.00000 1.05073 D45 1.04332 0.00000 0.00000 0.00000 0.00000 1.04333 D46 -3.11565 0.00000 0.00000 0.00000 0.00000 -3.11564 D47 -1.05047 0.00000 0.00000 0.00000 0.00000 -1.05047 D48 -0.03800 -0.00000 0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D50 2.03994 0.00000 0.00000 0.00000 0.00000 2.03994 D51 -1.06657 0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13565 -0.00000 0.00000 0.00000 0.00000 -2.13565 D53 1.04103 -0.00000 0.00000 0.00000 0.00000 1.04103 D54 0.99649 -0.00000 0.00000 -0.00000 -0.00000 0.99649 D55 3.09550 -0.00000 0.00000 -0.00000 -0.00000 3.09550 D56 -1.08990 -0.00000 0.00000 -0.00000 -0.00000 -1.08990 D57 -1.13172 0.00000 0.00000 -0.00000 -0.00000 -1.13173 D58 0.96728 0.00000 0.00000 -0.00000 -0.00000 0.96728 D59 3.06507 0.00000 0.00000 -0.00000 -0.00000 3.06507 D60 3.07719 0.00000 0.00000 0.00000 0.00000 3.07719 D61 -1.10699 -0.00000 0.00000 0.00000 0.00000 -1.10699 D62 0.99080 0.00000 0.00000 0.00000 0.00000 0.99080 D63 2.36184 -0.00000 0.00000 -0.00000 -0.00000 2.36184 D64 -0.79163 -0.00000 0.00000 -0.00000 -0.00000 -0.79164 D65 -1.78412 0.00000 0.00000 0.00000 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-3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 0.00000 0.00000 0.00648 D86 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D88 0.01812 0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D90 0.00287 0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00996 -0.00000 0.00000 -0.00000 -0.00000 0.00996 D92 -3.12843 0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00407 D101 -3.10974 0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000012 0.000004 NO Predicted change in Energy=-5.088816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932650 6.655184 2 9 0 -2.048452 10.786331 2.831795 3 9 0 2.369567 9.510058 -0.033320 4 8 0 1.063263 8.401861 4.432465 5 7 0 1.116171 11.122820 5.115057 6 7 0 2.082072 10.826776 6.007287 7 7 0 2.796613 12.409244 4.554811 8 7 0 -0.504008 7.371630 6.474170 9 7 0 3.790337 4.335434 11.992575 10 6 0 3.063925 11.625400 5.630491 11 6 0 1.562612 12.059133 4.254267 12 6 0 -0.124537 10.393499 5.118207 13 6 0 -0.076251 9.167878 4.167951 14 6 0 -1.366544 8.305738 4.350764 15 6 0 -1.345554 7.084256 3.427061 16 6 0 -1.491307 7.859257 5.778575 17 6 0 -2.204454 7.262019 8.025253 18 6 0 -0.879871 7.033825 7.754586 19 6 0 3.001856 4.798021 11.275768 20 6 0 0.115775 6.469315 8.673837 21 6 0 -0.119580 6.404942 10.053558 22 6 0 0.820863 5.856402 10.908797 23 6 0 2.028329 5.364760 10.395359 24 6 0 2.278121 5.434475 9.019411 25 6 0 1.329006 5.981857 8.171424 26 6 0 0.036604 9.654009 2.730892 27 6 0 1.163754 9.344263 1.971459 28 6 0 1.277943 9.821954 0.674970 29 6 0 0.301297 10.612548 0.089006 30 6 0 -0.827815 10.929828 0.836443 31 6 0 -0.939406 10.449651 2.130143 32 1 0 4.007958 11.647147 6.157366 33 1 0 0.960248 12.445471 3.443402 34 1 0 0.944314 8.018622 5.319615 35 1 0 -2.230675 8.930546 4.106713 36 1 0 -2.751815 7.052556 8.932889 37 1 0 -1.038910 6.806098 10.468486 38 1 0 0.634282 5.812708 11.976565 39 1 0 3.215059 5.056937 8.623797 40 1 0 1.516998 6.032282 7.104700 41 1 0 1.949464 8.739790 2.406797 42 1 0 0.429777 10.968734 -0.926755 43 1 0 -1.624438 11.544383 0.431910 44 1 0 -0.941858 11.060914 4.837149 45 1 0 -0.279908 10.058407 6.145530 46 1 0 -0.449799 6.490512 3.621298 47 1 0 -2.227595 6.459943 3.592028 48 1 0 -1.333201 7.398126 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714634 5.418177 0.000000 4 O 4.646100 4.234456 4.783071 0.000000 5 N 5.422770 3.916803 5.538754 2.805771 0.000000 6 N 5.875158 5.210241 6.189130 3.065657 1.347844 7 N 7.611280 5.392336 5.444134 4.367904 2.189212 8 N 2.554529 5.226125 7.428171 2.772413 4.306228 9 N 9.348535 12.634296 13.168807 9.007110 10.025968 10 C 7.164595 5.888390 6.085685 3.978583 2.076537 11 C 6.596574 4.084511 5.052956 3.695503 1.347943 12 C 4.077572 3.013876 5.791309 2.418209 1.439193 13 C 4.024879 2.879979 4.873375 1.398300 2.478040 14 C 2.843206 2.987575 5.884649 2.433080 3.831967 15 C 3.720672 3.814940 5.626799 2.923922 5.021894 16 C 1.737434 4.190667 7.170050 2.938071 4.229662 17 C 1.715597 6.278306 9.534986 4.988521 5.865286 18 C 2.543124 6.299267 8.794433 4.084578 5.260340 19 C 8.189817 11.518079 12.267785 7.973494 9.028469 20 C 3.982410 7.579575 9.494223 4.756227 5.943132 21 C 4.703167 8.664351 10.843555 6.081405 6.940767 22 C 6.076477 9.888131 11.639485 6.962830 7.835164 23 C 6.764795 10.159777 11.227523 6.761023 7.865677 24 C 6.291201 9.254630 9.928276 5.596546 6.996526 25 C 4.975423 7.937369 8.991595 4.461709 5.984662 26 C 5.246045 2.374825 3.619987 2.348884 3.001186 27 C 6.417179 3.624638 2.345338 2.637190 3.612165 28 C 7.585792 4.080051 1.338132 4.022625 4.629556 29 C 7.818342 3.615856 2.346953 4.932886 5.117185 30 C 6.893047 2.343496 3.604925 4.785203 4.703495 31 C 5.569070 1.354862 4.063583 3.674890 3.686226 32 H 7.937945 6.962796 6.751005 4.709394 3.118295 33 H 6.803110 3.489854 4.763447 4.164089 2.137322 34 H 4.155325 4.775574 5.736692 0.973682 3.115674 35 H 2.840150 2.258885 6.215942 3.351962 4.126039 36 H 2.453374 7.187430 10.614178 6.052212 6.790008 37 H 4.428943 8.670668 11.367368 6.587803 7.206779 38 H 6.778177 10.749921 12.685383 7.987564 8.689637 39 H 7.116376 9.699371 9.771940 5.778062 7.315158 40 H 4.911495 7.319230 7.985808 3.600225 5.480230 41 H 6.564641 4.511351 2.593062 2.236711 3.702416 42 H 8.854133 4.505728 2.586261 5.975900 6.082629 43 H 7.323755 2.552230 4.506328 5.753575 5.442473 44 H 4.157462 2.306814 6.090333 3.354824 2.077631 45 H 3.481516 3.826024 6.745264 2.735479 2.035654 46 H 4.211266 4.651136 5.515678 2.569164 5.112910 47 H 3.483163 4.396326 6.601533 3.912432 5.936566 48 H 4.615687 3.492196 4.898568 3.310920 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340948 6.321044 0.000000 9 N 8.993296 11.022442 7.623168 0.000000 10 C 1.320534 1.357554 5.615737 9.702958 0.000000 11 C 2.204909 1.317446 5.583151 11.157943 2.082320 12 C 2.418123 3.593572 3.333815 9.964102 3.456343 13 C 3.285340 4.348501 2.954341 9.976360 4.247252 14 C 4.581775 5.849126 2.474951 10.037631 5.682158 15 C 5.693210 6.839946 3.174217 10.358641 6.702283 16 C 4.650540 6.370733 1.302455 8.884081 5.912351 17 C 5.929080 7.971735 2.304212 7.761576 7.247744 18 C 5.119828 7.256047 1.376536 6.859498 6.414660 19 C 8.059080 10.155988 6.478418 1.161681 8.859238 20 C 5.473963 7.709476 2.456998 5.391649 6.673736 21 C 6.385311 8.648239 3.727504 4.830125 7.546615 22 C 7.093664 9.338976 4.870023 3.507947 8.134690 23 C 7.006545 9.182973 5.080943 2.591387 7.935492 24 C 6.179663 8.297522 4.239229 3.512036 7.101395 25 C 5.359462 7.519645 2.858685 4.834259 6.427741 26 C 4.036594 4.305305 4.417425 11.320624 4.632358 27 C 4.396483 4.328284 5.191061 11.506958 4.711980 28 C 5.485426 4.904446 6.542946 12.825841 5.567705 29 C 6.184101 5.422004 7.205719 13.902177 6.274236 30 C 5.934281 5.399205 6.674548 13.757640 6.213884 31 C 4.929888 4.865887 5.341756 12.530830 5.446235 32 H 2.098706 2.148564 6.224006 9.357253 1.081327 33 H 3.232982 2.146807 6.088798 12.119013 3.143459 34 H 3.106946 4.826333 1.961946 8.135977 4.195026 35 H 5.080124 6.129907 3.319104 10.934097 6.133264 36 H 6.794877 8.868299 3.346602 7.716488 8.101825 37 H 6.768211 9.004334 4.069461 5.634595 7.966500 38 H 7.929013 10.162302 5.831148 3.484721 8.942214 39 H 6.435901 8.413570 4.879566 3.492875 7.219933 40 H 4.950838 6.986057 2.505172 5.651433 5.987424 41 H 4.163727 4.335495 4.943168 10.708609 4.467771 42 H 7.129598 6.142031 8.281594 14.906479 7.097001 43 H 6.733350 6.106717 7.428064 14.660755 7.000897 44 H 3.250877 3.984204 4.059848 10.900729 4.122419 45 H 2.487661 4.185905 2.716062 9.138231 3.728532 46 H 5.559361 6.814838 2.986333 9.628157 6.538363 47 H 6.593629 7.846260 3.479751 10.549798 7.670558 48 H 6.047749 6.848027 4.177152 11.314941 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.324557 1.551601 0.000000 14 C 4.762063 2.547606 1.562550 0.000000 15 C 5.821606 3.911770 2.549809 1.531563 0.000000 16 C 5.411921 2.954070 2.511769 1.501185 2.480219 17 C 7.171013 4.752172 4.800034 3.910667 4.681099 18 C 6.593305 4.336869 4.250169 3.666145 4.352801 19 C 10.202776 8.888153 8.893338 8.907451 9.258998 20 C 7.271313 5.300893 5.255675 4.925310 5.481085 21 C 8.272328 6.345573 6.502004 6.139202 6.773104 22 C 9.127258 7.416871 7.563709 7.334290 7.885263 23 C 9.096401 7.600748 7.594311 7.530713 7.930758 24 C 8.191742 6.751598 6.558813 6.582097 6.864923 25 C 7.234084 5.558552 5.305965 5.221480 5.556755 26 C 3.230170 2.504413 1.521249 2.531924 2.999773 27 C 3.569429 3.558456 2.528497 3.625194 3.677368 28 C 4.230529 4.694248 3.802968 4.775319 4.685267 29 C 4.586167 5.051948 4.343662 5.125002 5.128701 30 C 4.320994 4.372157 3.842950 4.418883 4.665596 31 C 3.655466 3.097691 2.557468 3.116082 3.629440 32 H 3.125897 4.441734 5.175453 6.581345 7.545504 33 H 1.081481 2.862223 3.513107 4.834734 5.836061 34 H 4.224096 2.612096 1.920591 2.522137 3.114209 35 H 4.919233 2.756659 2.168322 1.093923 2.157349 36 H 8.097506 5.711067 5.859852 4.948264 5.682668 37 H 8.542763 6.506228 6.797166 6.307360 7.053586 38 H 9.975645 8.282301 8.528568 8.268697 8.867389 39 H 8.417489 7.205620 6.898342 7.057238 7.205226 40 H 6.667082 5.065669 4.582019 4.589944 4.777644 41 H 3.818486 3.793149 2.718169 3.868245 3.826078 42 H 5.414359 6.097518 5.427262 6.178230 6.098908 43 H 5.003266 5.053278 4.690699 5.090456 5.379725 44 H 2.758362 1.091994 2.186479 2.829827 4.238529 45 H 3.312802 1.091704 2.178379 2.733827 4.167882 46 H 5.954829 4.192832 2.758016 2.160460 1.092079 47 H 6.793759 4.714333 3.506120 2.173488 1.093150 48 H 5.798512 4.234341 2.812097 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731676 6.613834 5.697837 0.000000 20 C 3.591266 2.536238 1.467993 4.229981 0.000000 21 C 4.719337 3.032375 2.501760 3.717440 1.401130 22 C 5.973001 4.409437 3.771985 2.451850 2.422367 23 C 6.318626 5.208977 4.268147 1.429710 2.800275 24 C 5.530928 4.941836 3.759071 2.453572 2.421994 25 C 4.147833 3.761053 2.481839 3.719792 1.400701 26 C 3.852793 6.226895 5.739581 10.265878 6.742932 27 C 4.873266 7.233878 6.554318 10.517466 7.367866 28 C 6.129250 8.526841 7.908905 11.857010 8.750582 29 C 6.570025 8.971558 8.541869 12.893618 9.534155 30 C 5.856048 8.186999 7.939915 12.698226 9.067043 31 C 4.508414 6.820093 6.580712 11.450630 7.731520 32 H 6.688312 7.830225 6.908309 8.609344 6.949220 33 H 5.700571 7.607685 7.159487 11.135421 7.986552 34 H 2.483604 4.219913 3.197899 7.076829 3.786506 35 H 2.118832 4.259064 4.327725 9.790429 5.694041 36 H 3.491324 1.080408 2.211996 6.608838 2.937746 37 H 4.827947 2.745131 2.728078 4.583870 2.160437 38 H 6.864515 5.076592 4.648536 2.669478 3.407051 39 H 6.172371 5.881476 4.629477 2.673096 3.406299 40 H 3.761162 4.026025 2.677764 4.596304 2.148631 41 H 4.897257 7.141841 6.286040 9.762362 6.913267 42 H 7.636810 10.040785 9.621038 13.913837 10.607296 43 H 6.494976 8.736929 8.632561 13.583271 9.834328 44 H 3.382128 5.117593 4.973201 9.809818 6.076310 45 H 2.537401 3.880338 3.478090 8.047421 4.408002 46 H 2.758993 4.803006 4.190969 8.565592 5.084139 47 H 2.698368 4.505258 4.412776 9.441875 5.596092 48 H 3.433130 5.713483 5.405730 10.231512 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385471 0.000000 26 C 8.012631 9.050692 9.006035 7.897742 6.689872 27 C 8.695221 9.599936 9.356603 8.136453 7.054973 28 C 10.079034 10.984796 10.719869 9.480507 8.422930 29 C 10.824665 11.830417 11.693708 10.510585 9.371497 30 C 10.292298 11.397812 11.423677 10.334733 9.106933 31 C 8.933772 10.062866 10.147776 9.108594 7.848818 32 H 7.726422 8.140418 7.832490 7.055560 6.582456 33 H 9.019322 9.958282 9.980329 9.054431 8.016762 34 H 5.113320 5.994113 5.829343 4.705884 3.525509 35 H 6.797084 8.064155 8.390531 7.529034 6.155320 36 H 2.933251 4.254295 5.276101 5.284499 4.287112 37 H 1.085476 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871737 39 H 3.870549 3.404782 2.154417 1.084849 2.148794 40 H 3.393085 3.871266 3.396392 2.145413 1.084336 41 H 8.258656 9.048297 8.672610 7.399985 6.420442 42 H 11.903666 12.898418 12.733819 11.531288 10.414145 43 H 11.011564 12.169544 12.280096 11.238599 9.978206 44 H 7.040251 8.188959 8.494815 7.714687 6.486219 45 H 5.352214 6.446492 6.739386 6.015268 4.828158 46 H 6.441299 7.424576 7.300434 6.139738 4.911876 47 H 6.796919 7.949369 8.099235 7.128081 5.817975 48 H 7.831937 8.930473 8.926182 7.808731 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611148 5.560089 6.390694 7.185730 7.225750 33 H 3.025401 3.438825 3.827269 3.878891 3.505792 34 H 3.193731 3.607718 4.993600 5.873771 5.631553 35 H 2.748970 4.031454 4.988172 5.038053 4.081643 36 H 7.280632 8.309339 9.596965 10.010460 9.180820 37 H 8.314908 9.137477 10.506005 11.136374 10.479789 38 H 10.029719 10.623293 12.008929 12.824328 12.346050 39 H 8.121698 8.175734 9.467927 10.592331 10.558341 40 H 5.868447 6.119163 7.467274 8.466211 8.293079 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144764 1.084042 2.166084 43 H 3.408503 3.871014 3.383734 2.166646 1.084405 44 H 2.715343 3.948756 4.877117 4.928623 4.004477 45 H 3.453038 4.474039 5.692963 6.109529 5.407955 46 H 3.322216 3.670070 4.771209 5.480183 5.254126 47 H 4.008766 4.737805 5.665786 5.992544 5.434382 48 H 2.662393 3.192073 3.949801 4.272447 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490680 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430692 4.822233 4.808058 0.000000 35 H 2.807470 7.106732 4.793398 3.518990 0.000000 36 H 7.816805 8.631821 8.543852 5.258365 5.204845 37 H 9.100184 8.215375 9.227728 5.649271 6.812176 38 H 10.996807 8.904238 10.812708 7.019769 8.936636 39 H 9.407895 7.081161 9.301134 4.984524 8.066283 40 H 7.091776 6.215226 7.405678 2.731308 5.606506 41 H 3.368343 5.172706 3.973055 3.164636 4.516599 42 H 3.389504 7.965450 4.643320 6.927124 6.047150 43 H 2.133472 8.032141 4.069600 6.551270 4.550148 44 H 2.775163 5.156290 2.734508 3.611919 2.594813 45 H 4.087951 4.572749 3.812815 2.518248 3.038805 46 H 4.258877 7.272834 6.122206 2.676369 3.059561 47 H 4.440080 8.507066 6.783139 3.933833 2.523646 48 H 3.086977 7.800571 5.644992 3.769890 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313621 0.000000 38 H 4.718775 2.461848 0.000000 39 H 6.299335 4.955673 4.297982 0.000000 40 H 4.754577 4.294941 4.956054 2.478379 0.000000 41 H 8.218191 8.812512 10.093461 7.335954 5.439478 42 H 11.075720 12.220315 13.896837 11.572389 9.489725 43 H 9.680606 11.114272 13.085601 11.515846 9.207497 44 H 6.009823 7.058671 8.999952 8.225959 6.039446 45 H 4.786944 5.462742 7.270672 6.585689 4.512046 46 H 5.816199 6.879726 8.452522 6.364850 4.026457 47 H 5.399148 6.987022 8.883113 7.543845 5.152061 48 H 6.713361 8.115231 9.923415 8.071552 5.684168 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925578 4.483948 0.000000 45 H 4.548293 7.165861 6.054860 1.776249 0.000000 46 H 3.505813 6.443051 6.090450 4.754891 4.373840 47 H 4.904110 6.914494 6.016783 4.936839 4.823152 48 H 3.546358 5.176243 4.590449 4.427823 4.729059 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5090595011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4716441108 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000010 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000314 -0.000000596 -0.000000707 2 9 -0.000000365 -0.000000132 -0.000000043 3 9 0.000000472 0.000000910 0.000000647 4 8 0.000000131 0.000000187 -0.000000223 5 7 0.000000081 0.000000723 -0.000000117 6 7 -0.000000155 0.000000050 0.000000988 7 7 -0.000001143 0.000000209 -0.000000073 8 7 0.000000465 -0.000000411 -0.000000133 9 7 0.000000221 0.000000046 0.000000693 10 6 -0.000001623 0.000000431 0.000001098 11 6 -0.000000081 0.000001115 0.000000558 12 6 -0.000000420 -0.000000160 0.000000145 13 6 -0.000000393 -0.000001026 0.000000332 14 6 0.000000232 -0.000000316 -0.000000105 15 6 0.000001048 -0.000000075 -0.000000379 16 6 -0.000000218 -0.000000635 0.000000084 17 6 -0.000000883 -0.000000706 -0.000000791 18 6 0.000000456 -0.000000151 -0.000000759 19 6 -0.000000881 0.000000455 -0.000000573 20 6 0.000000365 -0.000000424 -0.000000424 21 6 -0.000000351 -0.000000773 -0.000000016 22 6 0.000000041 -0.000000236 -0.000000016 23 6 -0.000000156 0.000000099 0.000000352 24 6 -0.000000019 0.000000116 -0.000000034 25 6 0.000000589 0.000000079 0.000000134 26 6 0.000000503 0.000000183 0.000000112 27 6 0.000000499 0.000000740 -0.000000045 28 6 0.000000861 0.000000356 0.000000007 29 6 0.000000638 0.000000306 0.000000182 30 6 0.000000388 0.000000194 -0.000000206 31 6 0.000000393 -0.000000283 -0.000000296 32 1 -0.000000785 0.000000738 0.000000931 33 1 -0.000000567 0.000000370 0.000000471 34 1 -0.000000161 0.000000412 -0.000000113 35 1 0.000000215 -0.000000521 -0.000000591 36 1 -0.000000447 -0.000001006 -0.000000541 37 1 -0.000000599 -0.000000602 -0.000000255 38 1 -0.000000449 -0.000000393 -0.000000178 39 1 -0.000000109 0.000000524 0.000000437 40 1 0.000000115 -0.000000009 0.000000346 41 1 0.000000540 0.000000472 0.000000482 42 1 0.000000521 0.000000531 0.000000175 43 1 0.000000068 -0.000000043 -0.000000102 44 1 -0.000000639 -0.000000092 -0.000000022 45 1 -0.000000353 -0.000000124 0.000000014 46 1 0.000000607 0.000000036 -0.000000368 47 1 0.000000877 -0.000000329 -0.000000599 48 1 0.000000788 -0.000000239 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001623 RMS 0.000000499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000983 RMS 0.000000204 Search for a local minimum. Step number 170 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 DE= 1.50D-11 DEPred=-5.09D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00212 0.00284 0.00379 0.00386 0.00563 Eigenvalues --- 0.00692 0.00851 0.00995 0.01235 0.01517 Eigenvalues --- 0.01689 0.01795 0.01847 0.01959 0.02006 Eigenvalues --- 0.02058 0.02073 0.02122 0.02140 0.02168 Eigenvalues --- 0.02181 0.02204 0.02219 0.02252 0.02292 Eigenvalues --- 0.02304 0.02342 0.02428 0.02452 0.02567 Eigenvalues --- 0.02705 0.03448 0.03540 0.04378 0.04782 Eigenvalues --- 0.04886 0.05059 0.05164 0.05308 0.05445 Eigenvalues --- 0.05558 0.05684 0.06274 0.06796 0.06862 Eigenvalues --- 0.07699 0.08038 0.08236 0.09362 0.11426 Eigenvalues --- 0.11935 0.12255 0.13539 0.13839 0.14409 Eigenvalues --- 0.14766 0.15027 0.15146 0.15346 0.15529 Eigenvalues --- 0.15712 0.15803 0.15923 0.16662 0.16956 Eigenvalues --- 0.17683 0.18626 0.19322 0.19424 0.20470 Eigenvalues --- 0.20838 0.21236 0.21796 0.21897 0.22281 Eigenvalues --- 0.22585 0.22733 0.23236 0.23478 0.23940 Eigenvalues --- 0.24194 0.24880 0.25542 0.26383 0.26659 Eigenvalues --- 0.27128 0.27628 0.29680 0.30242 0.30986 Eigenvalues --- 0.31267 0.32571 0.33169 0.33487 0.33712 Eigenvalues --- 0.34046 0.34275 0.34590 0.34814 0.35128 Eigenvalues --- 0.35200 0.35368 0.35483 0.35596 0.35709 Eigenvalues --- 0.35816 0.36231 0.36484 0.37122 0.37234 Eigenvalues --- 0.37644 0.38256 0.39026 0.39122 0.41642 Eigenvalues --- 0.42234 0.42526 0.43740 0.44544 0.45214 Eigenvalues --- 0.45588 0.46198 0.46398 0.47144 0.47737 Eigenvalues --- 0.47830 0.48392 0.49641 0.50001 0.51923 Eigenvalues --- 0.52224 0.52762 0.53275 0.55233 0.57292 Eigenvalues --- 0.58779 0.64030 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.31799905D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11668114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09833 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 0.00000 0.00000 0.00000 0.00000 -0.94570 D7 -3.04305 -0.00000 0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 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0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.695159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932652 6.655189 2 9 0 -2.048455 10.786325 2.831783 3 9 0 2.369584 9.510059 -0.033305 4 8 0 1.063259 8.401865 4.432472 5 7 0 1.116161 11.122831 5.115052 6 7 0 2.082063 10.826790 6.007284 7 7 0 2.796602 12.409254 4.554802 8 7 0 -0.504010 7.371631 6.474173 9 7 0 3.790339 4.335407 11.992560 10 6 0 3.063913 11.625414 5.630487 11 6 0 1.562601 12.059143 4.254261 12 6 0 -0.124545 10.393505 5.118205 13 6 0 -0.076256 9.167879 4.167953 14 6 0 -1.366547 8.305738 4.350767 15 6 0 -1.345550 7.084256 3.427064 16 6 0 -1.491309 7.859258 5.778579 17 6 0 -2.204455 7.262020 8.025258 18 6 0 -0.879871 7.033827 7.754589 19 6 0 3.001857 4.798003 11.275758 20 6 0 0.115777 6.469315 8.673839 21 6 0 -0.119568 6.404958 10.053563 22 6 0 0.820877 5.856415 10.908800 23 6 0 2.028331 5.364751 10.395355 24 6 0 2.278111 5.434449 9.019404 25 6 0 1.328997 5.981837 8.171420 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163761 9.344266 1.971468 28 6 0 1.277955 9.821954 0.674979 29 6 0 0.301311 10.612544 0.089008 30 6 0 -0.827806 10.929822 0.836438 31 6 0 -0.939404 10.449646 2.130138 32 1 0 4.007947 11.647164 6.157361 33 1 0 0.960235 12.445480 3.443396 34 1 0 0.944306 8.018629 5.319622 35 1 0 -2.230679 8.930543 4.106712 36 1 0 -2.751816 7.052554 8.932893 37 1 0 -1.038888 6.806131 10.468495 38 1 0 0.634306 5.812736 11.976569 39 1 0 3.215039 5.056892 8.623786 40 1 0 1.516979 6.032246 7.104694 41 1 0 1.949470 8.739796 2.406813 42 1 0 0.429795 10.968729 -0.926753 43 1 0 -1.624430 11.544374 0.431900 44 1 0 -0.941869 11.060917 4.837145 45 1 0 -0.279913 10.058417 6.145529 46 1 0 -0.449794 6.490516 3.621302 47 1 0 -2.227589 6.459940 3.592030 48 1 0 -1.333198 7.398125 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422772 3.916803 5.538744 2.805775 0.000000 6 N 5.875158 5.210241 6.189116 3.065658 1.347844 7 N 7.611282 5.392334 5.444116 4.367907 2.189211 8 N 2.554530 5.226131 7.428168 2.772410 4.306235 9 N 9.348537 12.634306 13.168789 9.007107 10.025990 10 C 7.164595 5.888388 6.085668 3.978584 2.076536 11 C 6.596577 4.084511 5.052946 3.695509 1.347943 12 C 4.077573 3.013878 5.791305 2.418210 1.439193 13 C 4.024878 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987577 5.884653 2.433079 3.831969 15 C 3.720676 3.814938 5.626802 2.923918 5.021894 16 C 1.737434 4.190673 7.170051 2.938068 4.229667 17 C 1.715597 6.278315 9.534985 4.988518 5.865292 18 C 2.543125 6.299274 8.794429 4.084574 5.260348 19 C 8.189819 11.518088 12.267769 7.973491 9.028488 20 C 3.982412 7.579583 9.494215 4.756224 5.943143 21 C 4.703172 8.664357 10.843543 6.081396 6.940766 22 C 6.076482 9.888138 11.639470 6.962822 7.835167 23 C 6.764797 10.159786 11.227509 6.761020 7.865693 24 C 6.291201 9.254642 9.928268 5.596550 6.996555 25 C 4.975423 7.937380 8.991590 4.461714 5.984690 26 C 5.246048 2.374825 3.619987 2.348882 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612158 28 C 7.585797 4.080052 1.338132 4.022623 4.629548 29 C 7.818349 3.615856 2.346953 4.932884 5.117177 30 C 6.893055 2.343497 3.604925 4.785202 4.703488 31 C 5.569077 1.354863 4.063583 3.674889 3.686223 32 H 7.937944 6.962794 6.750984 4.709394 3.118294 33 H 6.803114 3.489854 4.763444 4.164097 2.137322 34 H 4.155319 4.775574 5.736690 0.973682 3.115679 35 H 2.840153 2.258888 6.215947 3.351961 4.126041 36 H 2.453374 7.187441 10.614178 6.052209 6.790016 37 H 4.428950 8.670671 11.367353 6.587790 7.206767 38 H 6.778183 10.749926 12.685364 7.987553 8.689633 39 H 7.116375 9.699385 9.771935 5.778072 7.315198 40 H 4.911493 7.319245 7.985809 3.600240 5.480273 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586262 5.975898 6.082619 43 H 7.323765 2.552230 4.506329 5.753574 5.442467 44 H 4.157461 2.306818 6.090334 3.354826 2.077632 45 H 3.481520 3.826030 6.745259 2.735478 2.035653 46 H 4.211270 4.651132 5.515676 2.569159 5.112910 47 H 3.483169 4.396325 6.601536 3.912428 5.936566 48 H 4.615691 3.492190 4.898574 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321049 0.000000 9 N 8.993319 11.022466 7.623167 0.000000 10 C 1.320533 1.357555 5.615741 9.702983 0.000000 11 C 2.204910 1.317445 5.583158 11.157965 2.082320 12 C 2.418122 3.593573 3.333821 9.964117 3.456341 13 C 3.285340 4.348502 2.954340 9.976362 4.247251 14 C 4.581774 5.849126 2.474951 10.037629 5.682157 15 C 5.693209 6.839943 3.174216 10.358631 6.702280 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929084 7.971741 2.304212 7.761579 7.247747 18 C 5.119833 7.256053 1.376535 6.859498 6.414664 19 C 8.059101 10.156009 6.478417 1.161681 8.859260 20 C 5.473973 7.709485 2.456998 5.391649 6.673744 21 C 6.385307 8.648235 3.727504 4.830126 7.546610 22 C 7.093664 9.338975 4.870023 3.507948 8.134688 23 C 7.006562 9.182990 5.080943 2.591387 7.935509 24 C 6.179696 8.297554 4.239230 3.512034 7.101429 25 C 5.359493 7.519673 2.858687 4.834257 6.427772 26 C 4.036589 4.305300 4.417425 11.320623 4.632351 27 C 4.396472 4.328272 5.191059 11.506949 4.711967 28 C 5.485414 4.904431 6.542945 12.825830 5.567690 29 C 6.184090 5.421989 7.205719 13.902170 6.274222 30 C 5.934274 5.399193 6.674551 13.757639 6.213874 31 C 4.929884 4.865881 5.341759 12.530832 5.446230 32 H 2.098706 2.148565 6.224010 9.357280 1.081327 33 H 3.232983 2.146807 6.088806 12.119034 3.143459 34 H 3.106950 4.826338 1.961941 8.135977 4.195030 35 H 5.080124 6.129907 3.319105 10.934099 6.133263 36 H 6.794882 8.868306 3.346603 7.716491 8.101830 37 H 6.768193 9.004317 4.069459 5.634597 7.966480 38 H 7.929004 10.162293 5.831148 3.484723 8.942203 39 H 6.435949 8.413616 4.879567 3.492871 7.219984 40 H 4.950887 6.986101 2.505176 5.651430 5.987472 41 H 4.163715 4.335483 4.943162 10.708594 4.467757 42 H 7.129587 6.142014 8.281595 14.906471 7.096986 43 H 6.733344 6.106707 7.428067 14.660757 7.000888 44 H 3.250877 3.984206 4.059853 10.900744 4.122419 45 H 2.487657 4.185904 2.716071 9.138247 3.728528 46 H 5.559360 6.814834 2.986332 9.628145 6.538359 47 H 6.593628 7.846258 3.479749 10.549786 7.670556 48 H 6.047747 6.848022 4.177151 11.314932 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171019 4.752176 4.800034 3.910668 4.681100 18 C 6.593313 4.336874 4.250169 3.666145 4.352801 19 C 10.202796 8.888166 8.893339 8.907450 9.258990 20 C 7.271324 5.300901 5.255676 4.925311 5.481083 21 C 8.272328 6.345572 6.502000 6.139202 6.773106 22 C 9.127260 7.416872 7.563706 7.334290 7.885263 23 C 9.096418 7.600759 7.594313 7.530713 7.930753 24 C 8.191771 6.751618 6.558820 6.582097 6.864914 25 C 7.234111 5.558572 5.305973 5.221481 5.556748 26 C 3.230168 2.504412 1.521249 2.531927 2.999772 27 C 3.569422 3.558453 2.528498 3.625197 3.677369 28 C 4.230520 4.694245 3.802969 4.775324 4.685269 29 C 4.586157 5.051946 4.343663 5.125006 5.128702 30 C 4.320987 4.372156 3.842951 4.418887 4.665596 31 C 3.655462 3.097692 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175452 6.581344 7.545500 33 H 1.081481 2.862225 3.513113 4.834739 5.836063 34 H 4.224103 2.612097 1.920590 2.522133 3.114205 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097514 5.711073 5.859853 4.948265 5.682670 37 H 8.542751 6.506219 6.797157 6.307360 7.053591 38 H 9.975640 8.282298 8.528562 8.268697 8.867392 39 H 8.417531 7.205647 6.898353 7.057239 7.205213 40 H 6.667124 5.065701 4.582034 4.589946 4.777631 41 H 3.818481 3.793144 2.718168 3.868246 3.826079 42 H 5.414348 6.097516 5.427263 6.178234 6.098910 43 H 5.003258 5.053277 4.690700 5.090460 5.379725 44 H 2.758366 1.091994 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954828 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798510 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265876 6.742932 27 C 4.873268 7.233878 6.554315 10.517458 7.367862 28 C 6.129252 8.526842 7.908903 11.857000 8.750577 29 C 6.570030 8.971563 8.541870 12.893612 9.534154 30 C 5.856054 8.187006 7.939919 12.698226 9.067046 31 C 4.508418 6.820099 6.580716 11.450632 7.731524 32 H 6.688313 7.830227 6.908312 8.609367 6.949228 33 H 5.700578 7.607692 7.159495 11.135440 7.986563 34 H 2.483599 4.219907 3.197893 7.076828 3.786502 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286033 9.762348 6.913257 42 H 7.636814 10.040790 9.621039 13.913830 10.607295 43 H 6.494981 8.736937 8.632566 13.583273 9.834333 44 H 3.382130 5.117597 4.973206 9.809832 6.076318 45 H 2.537407 3.880345 3.478098 8.047436 4.408012 46 H 2.758995 4.803008 4.190969 8.565582 5.084137 47 H 2.698368 4.505260 4.412776 9.441865 5.596090 48 H 3.433132 5.713485 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006034 7.897746 6.689877 27 C 8.695212 9.599926 9.356596 8.136452 7.054973 28 C 10.079026 10.984785 10.719861 9.480503 8.422929 29 C 10.824660 11.830410 11.693704 10.510584 9.371498 30 C 10.292298 11.397811 11.423678 10.334737 9.106939 31 C 8.933773 10.062866 10.147779 9.108600 7.848825 32 H 7.726415 8.140415 7.832507 7.055597 6.582487 33 H 9.019323 9.958286 9.980344 9.054458 8.016788 34 H 5.113311 5.994106 5.829342 4.705890 3.525515 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258642 9.048281 8.672597 7.399979 6.420438 42 H 11.903661 12.898412 12.733814 11.531287 10.414145 43 H 11.011567 12.169545 12.280099 11.238605 9.978213 44 H 7.040251 8.188962 8.494826 7.714707 6.486237 45 H 5.352214 6.446495 6.739399 6.015291 4.828181 46 H 6.441300 7.424575 7.300427 6.139727 4.911866 47 H 6.796924 7.949371 8.099229 7.128067 5.817963 48 H 7.831938 8.930473 8.926177 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560075 6.390678 7.185715 7.225739 33 H 3.025403 3.438825 3.827266 3.878885 3.505787 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596967 10.010466 9.180829 37 H 8.314900 9.137465 10.505994 11.136367 10.479786 38 H 10.029713 10.623280 12.008916 12.824319 12.346047 39 H 8.121706 8.175736 9.467927 10.592333 10.558348 40 H 5.868458 6.119171 7.467279 8.466217 8.293088 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670068 4.771207 5.480180 5.254123 47 H 4.008766 4.737807 5.665789 5.992547 5.434384 48 H 2.662392 3.192077 3.949805 4.272449 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822236 4.808065 0.000000 35 H 2.807475 7.106731 4.793402 3.518987 0.000000 36 H 7.816812 8.631825 8.543861 5.258360 5.204848 37 H 9.100182 8.215353 9.227718 5.649257 6.812178 38 H 10.996805 8.904223 10.812705 7.019758 8.936639 39 H 9.407904 7.081217 9.301173 4.984537 8.066286 40 H 7.091788 6.215276 7.405717 2.731328 5.606510 41 H 3.368342 5.172691 3.973057 3.164632 4.516601 42 H 3.389504 7.965433 4.643314 6.927122 6.047156 43 H 2.133472 8.032131 4.069594 6.551268 4.550154 44 H 2.775166 5.156291 2.734512 3.611919 2.594813 45 H 4.087953 4.572745 3.812816 2.518248 3.038809 46 H 4.258873 7.272830 6.122208 2.676366 3.059560 47 H 4.440080 8.507063 6.783141 3.933828 2.523646 48 H 3.086973 7.800567 5.644992 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812495 10.093443 7.335953 5.439482 42 H 11.075726 12.220309 13.896828 11.572390 9.489731 43 H 9.680616 11.114273 13.085601 11.515854 9.207507 44 H 6.009828 7.058662 8.999951 8.225986 6.039474 45 H 4.786952 5.462732 7.270669 6.585719 4.512081 46 H 5.816201 6.879732 8.452524 6.364835 4.026441 47 H 5.399150 6.987033 8.883120 7.543826 5.152040 48 H 6.713363 8.115236 9.923416 8.071541 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505811 6.443049 6.090446 4.754890 4.373843 47 H 4.904111 6.914498 6.016785 4.936838 4.823156 48 H 3.546363 5.176246 4.590447 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086563266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712409411 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000008 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000854 -0.000000612 2 9 -0.000000000 -0.000000343 -0.000000259 3 9 0.000000772 0.000000848 0.000000422 4 8 0.000000235 0.000000246 0.000000099 5 7 -0.000000497 0.000000235 0.000000231 6 7 -0.000000699 0.000000338 0.000000449 7 7 -0.000000717 0.000000609 0.000000709 8 7 0.000000117 -0.000000285 -0.000000223 9 7 -0.000000209 0.000000304 0.000000328 10 6 -0.000000660 0.000000662 0.000000696 11 6 -0.000000594 0.000000290 0.000000584 12 6 -0.000000347 -0.000000084 -0.000000015 13 6 0.000000122 0.000000029 0.000000022 14 6 0.000000246 -0.000000308 -0.000000343 15 6 0.000000676 -0.000000238 -0.000000394 16 6 0.000000058 -0.000000412 -0.000000350 17 6 -0.000000154 -0.000000758 -0.000000537 18 6 -0.000000135 -0.000000424 -0.000000302 19 6 -0.000000226 0.000000195 0.000000171 20 6 -0.000000211 -0.000000273 -0.000000072 21 6 -0.000000294 -0.000000411 -0.000000212 22 6 -0.000000422 -0.000000277 -0.000000174 23 6 -0.000000157 0.000000017 0.000000159 24 6 0.000000130 0.000000160 0.000000194 25 6 0.000000074 0.000000029 -0.000000067 26 6 0.000000188 0.000000106 0.000000061 27 6 0.000000469 0.000000413 0.000000201 28 6 0.000000566 0.000000555 0.000000249 29 6 0.000000481 0.000000393 0.000000117 30 6 0.000000262 0.000000063 -0.000000024 31 6 0.000000080 0.000000003 -0.000000073 32 1 -0.000000808 0.000000769 0.000000877 33 1 -0.000000517 0.000000297 0.000000391 34 1 0.000000133 0.000000144 0.000000057 35 1 0.000000130 -0.000000467 -0.000000420 36 1 -0.000000255 -0.000000922 -0.000000712 37 1 -0.000000466 -0.000000697 -0.000000389 38 1 -0.000000548 -0.000000402 -0.000000164 39 1 0.000000241 0.000000413 0.000000229 40 1 0.000000280 0.000000156 -0.000000025 41 1 0.000000507 0.000000573 0.000000312 42 1 0.000000587 0.000000482 0.000000198 43 1 0.000000225 -0.000000080 -0.000000127 44 1 -0.000000485 -0.000000220 -0.000000058 45 1 -0.000000490 -0.000000227 0.000000061 46 1 0.000000789 -0.000000053 -0.000000285 47 1 0.000000795 -0.000000437 -0.000000597 48 1 0.000000795 -0.000000153 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000922 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000022 Search for a local minimum. Step number 171 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 73 75 76 78 79 80 81 82 83 84 85 87 89 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 160 161 163 166 169 170 171 DE= -4.14D-11 DEPred=-2.70D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00128 0.00239 0.00333 0.00373 Eigenvalues --- 0.00640 0.00791 0.00878 0.01149 0.01411 Eigenvalues --- 0.01523 0.01626 0.01814 0.01890 0.01970 Eigenvalues --- 0.02032 0.02060 0.02080 0.02123 0.02149 Eigenvalues --- 0.02163 0.02169 0.02203 0.02227 0.02248 Eigenvalues --- 0.02270 0.02313 0.02353 0.02414 0.02458 Eigenvalues --- 0.02696 0.03247 0.03468 0.03877 0.04410 Eigenvalues --- 0.04760 0.05005 0.05164 0.05175 0.05458 Eigenvalues --- 0.05579 0.05738 0.05979 0.06619 0.06726 Eigenvalues --- 0.07232 0.07681 0.08224 0.08952 0.10848 Eigenvalues --- 0.11358 0.11970 0.13049 0.13489 0.13776 Eigenvalues --- 0.14508 0.14791 0.14969 0.15066 0.15244 Eigenvalues --- 0.15481 0.15781 0.15829 0.15949 0.16555 Eigenvalues --- 0.16991 0.17360 0.18841 0.19064 0.19879 Eigenvalues --- 0.20876 0.21095 0.21508 0.21716 0.22061 Eigenvalues --- 0.22309 0.22529 0.22562 0.23502 0.23626 Eigenvalues --- 0.24219 0.24621 0.24913 0.25973 0.26327 Eigenvalues --- 0.26675 0.27463 0.27707 0.29255 0.30254 Eigenvalues --- 0.30753 0.31938 0.32273 0.32942 0.33252 Eigenvalues --- 0.33618 0.33873 0.34352 0.34670 0.35009 Eigenvalues --- 0.35017 0.35339 0.35439 0.35585 0.35738 Eigenvalues --- 0.35836 0.35900 0.36435 0.36732 0.37212 Eigenvalues --- 0.37500 0.38435 0.38810 0.39362 0.41081 Eigenvalues --- 0.41794 0.42508 0.43002 0.43740 0.44543 Eigenvalues --- 0.44881 0.45822 0.46470 0.46802 0.47026 Eigenvalues --- 0.47660 0.48036 0.48623 0.49298 0.50730 Eigenvalues --- 0.52455 0.52690 0.54005 0.55469 0.56372 Eigenvalues --- 0.58750 0.64176 1.25068 Eigenvalue 1 is 1.09D-06 Eigenvector: D73 D75 D74 D76 D63 1 -0.26117 -0.24782 -0.24738 -0.23403 -0.21663 D65 D67 D18 D17 D19 1 -0.20852 -0.20239 0.19212 0.18670 0.18014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.25997899D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.700187D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932655 6.655188 2 9 0 -2.048453 10.786326 2.831788 3 9 0 2.369582 9.510064 -0.033307 4 8 0 1.063263 8.401864 4.432468 5 7 0 1.116160 11.122831 5.115050 6 7 0 2.082068 10.826789 6.007274 7 7 0 2.796590 12.409267 4.554800 8 7 0 -0.504008 7.371626 6.474171 9 7 0 3.790329 4.335401 11.992569 10 6 0 3.063912 11.625422 5.630477 11 6 0 1.562588 12.059152 4.254264 12 6 0 -0.124544 10.393501 5.118207 13 6 0 -0.076253 9.167877 4.167953 14 6 0 -1.366543 8.305734 4.350765 15 6 0 -1.345544 7.084251 3.427063 16 6 0 -1.491307 7.859254 5.778577 17 6 0 -2.204452 7.262026 8.025258 18 6 0 -0.879869 7.033826 7.754589 19 6 0 3.001851 4.797998 11.275764 20 6 0 0.115777 6.469313 8.673839 21 6 0 -0.119564 6.404968 10.053564 22 6 0 0.820879 5.856423 10.908803 23 6 0 2.028327 5.364748 10.395358 24 6 0 2.278106 5.434435 9.019406 25 6 0 1.328993 5.981823 8.171421 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163761 9.344266 1.971466 28 6 0 1.277954 9.821957 0.674978 29 6 0 0.301310 10.612550 0.089010 30 6 0 -0.827806 10.929827 0.836442 31 6 0 -0.939403 10.449648 2.130140 32 1 0 4.007949 11.647172 6.157345 33 1 0 0.960216 12.445491 3.443405 34 1 0 0.944311 8.018625 5.319618 35 1 0 -2.230676 8.930537 4.106709 36 1 0 -2.751812 7.052564 8.932895 37 1 0 -1.038881 6.806151 10.468496 38 1 0 0.634309 5.812752 11.976573 39 1 0 3.215030 5.056870 8.623789 40 1 0 1.516973 6.032225 7.104694 41 1 0 1.949470 8.739794 2.406809 42 1 0 0.429794 10.968737 -0.926750 43 1 0 -1.624429 11.544380 0.431906 44 1 0 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6.278309 9.534985 4.988520 5.865287 18 C 2.543125 6.299271 8.794431 4.084578 5.260348 19 C 8.189818 11.518089 12.267779 7.973498 9.028496 20 C 3.982411 7.579581 9.494219 4.756228 5.943145 21 C 4.703171 8.664350 10.843544 6.081397 6.940761 22 C 6.076480 9.888133 11.639473 6.962824 7.835165 23 C 6.764797 10.159785 11.227518 6.761026 7.865699 24 C 6.291201 9.254646 9.928280 5.596560 6.996568 25 C 4.975423 7.937384 8.991600 4.461724 5.984702 26 C 5.246044 2.374825 3.619988 2.348882 3.001179 27 C 6.417179 3.624639 2.345338 2.637186 3.612157 28 C 7.585795 4.080052 1.338132 4.022622 4.629546 29 C 7.818346 3.615856 2.346953 4.932883 5.117172 30 C 6.893051 2.343497 3.604925 4.785201 4.703482 31 C 5.569072 1.354863 4.063584 3.674888 3.686217 32 H 7.937946 6.962786 6.750974 4.709395 3.118294 33 H 6.803101 3.489842 4.763462 4.164107 2.137322 34 H 4.155320 4.775574 5.736689 0.973682 3.115682 35 H 2.840151 2.258889 6.215945 3.351962 4.126040 36 H 2.453374 7.187433 10.614178 6.052210 6.790009 37 H 4.428948 8.670660 11.367350 6.587787 7.206755 38 H 6.778181 10.749918 12.685366 7.987554 8.689627 39 H 7.116375 9.699392 9.771951 5.778084 7.315217 40 H 4.911493 7.319253 7.985823 3.600255 5.480293 41 H 6.564638 4.511351 2.593063 2.236707 3.702410 42 H 8.854137 4.505729 2.586261 5.975897 6.082614 43 H 7.323760 2.552230 4.506329 5.753573 5.442460 44 H 4.157448 2.306815 6.090338 3.354826 2.077632 45 H 3.481514 3.826030 6.745259 2.735477 2.035654 46 H 4.211272 4.651139 5.515681 2.569161 5.112912 47 H 3.483175 4.396328 6.601535 3.912429 5.936566 48 H 4.615694 3.492199 4.898570 3.310914 5.229914 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340960 6.321057 0.000000 9 N 8.993332 11.022488 7.623169 0.000000 10 C 1.320534 1.357555 5.615750 9.703005 0.000000 11 C 2.204909 1.317445 5.583163 11.157981 2.082320 12 C 2.418122 3.593573 3.333820 9.964118 3.456342 13 C 3.285337 4.348504 2.954342 9.976367 4.247251 14 C 4.581775 5.849128 2.474950 10.037631 5.682159 15 C 5.693207 6.839946 3.174214 10.358632 6.702281 16 C 4.650545 6.370738 1.302456 8.884082 5.912358 17 C 5.929085 7.971737 2.304212 7.761577 7.247749 18 C 5.119838 7.256057 1.376536 6.859498 6.414672 19 C 8.059113 10.156028 6.478418 1.161681 8.859279 20 C 5.473980 7.709494 2.456998 5.391649 6.673755 21 C 6.385307 8.648235 3.727503 4.830125 7.546613 22 C 7.093667 9.338980 4.870023 3.507947 8.134695 23 C 7.006572 9.183006 5.080944 2.591387 7.935526 24 C 6.179713 8.297579 4.239232 3.512035 7.101455 25 C 5.359510 7.519696 2.858689 4.834258 6.427795 26 C 4.036583 4.305299 4.417426 11.320629 4.632347 27 C 4.396465 4.328276 5.191061 11.506958 4.711964 28 C 5.485405 4.904431 6.542947 12.825840 5.567684 29 C 6.184080 5.421982 7.205720 13.902178 6.274212 30 C 5.934264 5.399183 6.674551 13.757645 6.213863 31 C 4.929877 4.865873 5.341759 12.530837 5.446222 32 H 2.098706 2.148565 6.224020 9.357307 1.081328 33 H 3.232982 2.146807 6.088810 12.119047 3.143459 34 H 3.106951 4.826346 1.961945 8.135984 4.195036 35 H 5.080126 6.129906 3.319106 10.934100 6.133264 36 H 6.794882 8.868300 3.346602 7.716488 8.101830 37 H 6.768187 9.004308 4.069457 5.634596 7.966475 38 H 7.929004 10.162292 5.831147 3.484721 8.942206 39 H 6.435971 8.413651 4.879569 3.492873 7.220016 40 H 4.950910 6.986133 2.505178 5.651431 5.987503 41 H 4.163710 4.335494 4.943164 10.708606 4.467758 42 H 7.129576 6.142006 8.281596 14.906480 7.096974 43 H 6.733334 6.106693 7.428068 14.660761 7.000875 44 H 3.250879 3.984204 4.059849 10.900743 4.122419 45 H 2.487660 4.185905 2.716069 9.138244 3.728531 46 H 5.559358 6.814842 2.986328 9.628145 6.538363 47 H 6.593628 7.846260 3.479749 10.549788 7.670558 48 H 6.047741 6.848022 4.177149 11.314932 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821610 3.911770 2.549807 1.531563 0.000000 16 C 5.411927 2.954071 2.511769 1.501186 2.480221 17 C 7.171012 4.752168 4.800032 3.910667 4.681103 18 C 6.593313 4.336870 4.250169 3.666146 4.352801 19 C 10.202808 8.888166 8.893343 8.907451 9.258990 20 C 7.271328 5.300898 5.255676 4.925311 5.481083 21 C 8.272323 6.345563 6.501997 6.139201 6.773107 22 C 9.127260 7.416866 7.563705 7.334289 7.885263 23 C 9.096428 7.600759 7.594316 7.530714 7.930753 24 C 8.191791 6.751623 6.558826 6.582100 6.864913 25 C 7.234129 5.558578 5.305979 5.221484 5.556746 26 C 3.230170 2.504412 1.521249 2.531926 2.999773 27 C 3.569431 3.558454 2.528498 3.625196 3.677368 28 C 4.230526 4.694246 3.802969 4.775323 4.685269 29 C 4.586155 5.051946 4.343663 5.125006 5.128705 30 C 4.320980 4.372155 3.842950 4.418888 4.665600 31 C 3.655457 3.097691 2.557468 3.116086 3.629443 32 H 3.125898 4.441734 5.175451 6.581346 7.545500 33 H 1.081481 2.862225 3.513117 4.834739 5.836068 34 H 4.224110 2.612097 1.920590 2.522133 3.114202 35 H 4.919234 2.756661 2.168322 1.093923 2.157348 36 H 8.097504 5.711063 5.859850 4.948265 5.682674 37 H 8.542737 6.506204 6.797150 6.307357 7.053592 38 H 9.975634 8.282288 8.528559 8.268695 8.867392 39 H 8.417558 7.205657 6.898363 7.057242 7.205212 40 H 6.667150 5.065712 4.582045 4.589949 4.777628 41 H 3.818495 3.793146 2.718168 3.868244 3.826076 42 H 5.414345 6.097515 5.427263 6.178234 6.098913 43 H 5.003248 5.053276 4.690700 5.090461 5.379730 44 H 2.758363 1.091995 2.186480 2.829826 4.238527 45 H 3.312802 1.091705 2.178380 2.733831 4.167885 46 H 5.954836 4.192832 2.758015 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613834 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032380 2.501762 3.717439 1.401131 22 C 5.973002 4.409441 3.771986 2.451849 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530931 4.941836 3.759071 2.453570 2.421994 25 C 4.147836 3.761052 2.481840 3.719790 1.400701 26 C 3.852795 6.226894 5.739581 10.265881 6.742933 27 C 4.873267 7.233877 6.554317 10.517465 7.367864 28 C 6.129252 8.526841 7.908904 11.857008 8.750580 29 C 6.570029 8.971560 8.541870 12.893618 9.534155 30 C 5.856053 8.187002 7.939918 12.698230 9.067046 31 C 4.508418 6.820095 6.580715 11.450636 7.731524 32 H 6.688318 7.830232 6.908322 8.609391 6.949242 33 H 5.700576 7.607682 7.159493 11.135451 7.986565 34 H 2.483602 4.219910 3.197897 7.076834 3.786507 35 H 2.118834 4.259066 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211996 6.608838 2.937747 37 H 4.827945 2.745139 2.728078 4.583871 2.160437 38 H 6.864515 5.076598 4.648538 2.669478 3.407051 39 H 6.172374 5.881474 4.629477 2.673094 3.406299 40 H 3.761166 4.026022 2.677764 4.596303 2.148631 41 H 4.897256 7.141837 6.286035 9.762357 6.913261 42 H 7.636814 10.040788 9.621039 13.913836 10.607296 43 H 6.494981 8.736933 8.632564 13.583277 9.834332 44 H 3.382124 5.117583 4.973198 9.809829 6.076311 45 H 2.537405 3.880335 3.478092 8.047432 4.408006 46 H 2.758994 4.803009 4.190968 8.565581 5.084135 47 H 2.698370 4.505267 4.412779 9.441867 5.596092 48 H 3.433132 5.713488 5.405731 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050687 9.006038 7.897754 6.689884 27 C 8.695211 9.599927 9.356602 8.136461 7.054981 28 C 10.079025 10.984787 10.719868 9.480514 8.422938 29 C 10.824658 11.830410 11.693709 10.510593 9.371506 30 C 10.292293 11.397809 11.423681 10.334744 9.106945 31 C 8.933768 10.062863 10.147781 9.108607 7.848831 32 H 7.726422 8.140426 7.832529 7.055626 6.582514 33 H 9.019315 9.958283 9.980353 9.054476 8.016804 34 H 5.113313 5.994109 5.829348 4.705899 3.525525 35 H 6.797086 8.064157 8.390534 7.529039 6.155326 36 H 2.933259 4.254301 5.276102 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145414 1.084335 41 H 8.258643 9.048284 8.672605 7.399990 6.420448 42 H 11.903659 12.898411 12.733819 11.531296 10.414153 43 H 11.011562 12.169542 12.280101 11.238611 9.978219 44 H 7.040238 8.188951 8.494823 7.714709 6.486240 45 H 5.352202 6.446485 6.739394 6.015291 4.828183 46 H 6.441300 7.424574 7.300426 6.139724 4.911863 47 H 6.796929 7.949375 8.099231 7.128067 5.817962 48 H 7.831938 8.930473 8.926177 7.808722 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381249 2.725467 2.394185 1.384443 32 H 5.611135 5.560069 6.390667 7.185701 7.225727 33 H 3.025410 3.438841 3.827281 3.878891 3.505784 34 H 3.193728 3.607714 4.993596 5.873768 5.631551 35 H 2.748971 4.031456 4.988176 5.038058 4.081649 36 H 7.280632 8.309338 9.596966 10.010462 9.180824 37 H 8.314893 9.137460 10.505989 11.136360 10.479777 38 H 10.029710 10.623280 12.008915 12.824317 12.346042 39 H 8.121717 8.175749 9.467942 10.592346 10.558359 40 H 5.868469 6.119183 7.467292 8.466229 8.293099 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144764 1.084042 2.166084 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715347 3.948759 4.877121 4.928627 4.004481 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322217 3.670072 4.771212 5.480188 5.254131 47 H 4.008765 4.737805 5.665788 5.992548 5.434386 48 H 2.662392 3.192072 3.949803 4.272452 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490665 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822242 4.808074 0.000000 35 H 2.807474 7.106733 4.793398 3.518988 0.000000 36 H 7.816807 8.631829 8.543847 5.258362 5.204847 37 H 9.100173 8.215352 9.227701 5.649256 6.812174 38 H 10.996800 8.904230 10.812696 7.019760 8.936637 39 H 9.407914 7.081253 9.301199 4.984547 8.066289 40 H 7.091798 6.215309 7.405741 2.731341 5.606514 41 H 3.368343 5.172688 3.973077 3.164631 4.516599 42 H 3.389504 7.965417 4.643318 6.927121 6.047154 43 H 2.133471 8.032117 4.069585 6.551268 4.550153 44 H 2.775167 5.156291 2.734507 3.611919 2.594812 45 H 4.087953 4.572748 3.812815 2.518246 3.038813 46 H 4.258881 7.272832 6.122219 2.676364 3.059561 47 H 4.440082 8.507065 6.783143 3.933828 2.523644 48 H 3.086979 7.800562 5.644998 3.769883 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956054 2.478380 0.000000 41 H 8.218187 8.812492 10.093444 7.335968 5.439496 42 H 11.075723 12.220301 13.896825 11.572403 9.489742 43 H 9.680611 11.114263 13.085595 11.515864 9.207517 44 H 6.009812 7.058643 8.999936 8.225993 6.039482 45 H 4.786942 5.462715 7.270657 6.585723 4.512088 46 H 5.816203 6.879731 8.452523 6.364832 4.026436 47 H 5.399157 6.987039 8.883124 7.543824 5.152036 48 H 6.713367 8.115236 9.923416 8.071539 5.684156 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433283 5.925581 4.483951 0.000000 45 H 4.548287 7.165859 6.054863 1.776250 0.000000 46 H 3.505812 6.443057 6.090455 4.754891 4.373841 47 H 4.904108 6.914498 6.016788 4.936836 4.823156 48 H 3.546355 5.176248 4.590455 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085616647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711462823 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000172 -0.000000698 -0.000000479 2 9 -0.000000043 -0.000000319 -0.000000284 3 9 0.000000691 0.000000848 0.000000464 4 8 0.000000107 0.000000161 0.000000223 5 7 -0.000000623 0.000000546 0.000000326 6 7 -0.000000446 0.000000314 0.000000773 7 7 -0.000001028 0.000000742 0.000000667 8 7 0.000000290 -0.000000278 -0.000000097 9 7 -0.000000029 0.000000256 0.000000430 10 6 -0.000000870 0.000000322 0.000000594 11 6 -0.000000201 0.000000360 0.000000248 12 6 -0.000000314 -0.000000139 0.000000231 13 6 -0.000000016 -0.000000162 -0.000000038 14 6 0.000000260 -0.000000254 -0.000000392 15 6 0.000000648 -0.000000127 -0.000000516 16 6 0.000000023 -0.000000534 -0.000000390 17 6 -0.000000204 -0.000000948 -0.000000529 18 6 -0.000000121 -0.000000323 -0.000000369 19 6 -0.000000386 0.000000191 0.000000035 20 6 -0.000000214 -0.000000198 -0.000000021 21 6 -0.000000344 -0.000000610 -0.000000319 22 6 -0.000000591 -0.000000094 -0.000000097 23 6 -0.000000155 0.000000028 0.000000278 24 6 0.000000153 0.000000092 -0.000000031 25 6 0.000000010 0.000000193 0.000000065 26 6 0.000000255 0.000000188 -0.000000149 27 6 0.000000377 0.000000518 0.000000186 28 6 0.000000697 0.000000508 0.000000300 29 6 0.000000398 0.000000383 0.000000186 30 6 0.000000249 0.000000106 -0.000000058 31 6 0.000000261 -0.000000117 -0.000000129 32 1 -0.000000871 0.000000791 0.000000919 33 1 -0.000000515 0.000000250 0.000000458 34 1 0.000000167 0.000000099 0.000000167 35 1 0.000000267 -0.000000518 -0.000000450 36 1 -0.000000249 -0.000000906 -0.000000827 37 1 -0.000000356 -0.000000722 -0.000000383 38 1 -0.000000481 -0.000000422 -0.000000203 39 1 0.000000264 0.000000419 0.000000263 40 1 0.000000317 0.000000115 -0.000000039 41 1 0.000000453 0.000000618 0.000000314 42 1 0.000000559 0.000000506 0.000000135 43 1 0.000000200 -0.000000077 -0.000000129 44 1 -0.000000403 -0.000000281 -0.000000037 45 1 -0.000000396 -0.000000095 -0.000000139 46 1 0.000000841 -0.000000054 -0.000000251 47 1 0.000000753 -0.000000507 -0.000000600 48 1 0.000000786 -0.000000170 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001028 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000075 Search for a local minimum. Step number 172 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 Trust test= 0.00D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00197 0.00263 0.00296 0.00358 Eigenvalues --- 0.00655 0.00720 0.00907 0.00993 0.01177 Eigenvalues --- 0.01396 0.01600 0.01696 0.01730 0.01903 Eigenvalues --- 0.01967 0.02012 0.02044 0.02084 0.02139 Eigenvalues --- 0.02153 0.02179 0.02193 0.02217 0.02249 Eigenvalues --- 0.02265 0.02287 0.02305 0.02393 0.02450 Eigenvalues --- 0.02682 0.03131 0.03308 0.03779 0.04074 Eigenvalues --- 0.04444 0.04655 0.04870 0.05078 0.05350 Eigenvalues --- 0.05484 0.05554 0.05895 0.06099 0.06686 Eigenvalues --- 0.07531 0.07840 0.08126 0.09111 0.11295 Eigenvalues --- 0.11600 0.11991 0.12872 0.13551 0.13755 Eigenvalues --- 0.13896 0.14889 0.15103 0.15156 0.15504 Eigenvalues --- 0.15638 0.15797 0.15909 0.16092 0.16623 Eigenvalues --- 0.17036 0.18081 0.18826 0.19261 0.19322 Eigenvalues --- 0.20263 0.21208 0.21259 0.21734 0.21812 Eigenvalues --- 0.22446 0.22474 0.22731 0.23038 0.23789 Eigenvalues --- 0.23995 0.24815 0.25155 0.25577 0.25891 Eigenvalues --- 0.26412 0.27989 0.28689 0.29824 0.29926 Eigenvalues --- 0.31084 0.31422 0.32143 0.32466 0.33154 Eigenvalues --- 0.33854 0.34104 0.34538 0.34676 0.34867 Eigenvalues --- 0.35002 0.35197 0.35347 0.35518 0.35681 Eigenvalues --- 0.35729 0.36007 0.36301 0.36645 0.37260 Eigenvalues --- 0.37900 0.38344 0.38572 0.39415 0.40307 Eigenvalues --- 0.41346 0.41943 0.42845 0.43899 0.44359 Eigenvalues --- 0.44774 0.45408 0.46592 0.47112 0.47458 Eigenvalues --- 0.48115 0.48272 0.48801 0.49685 0.50300 Eigenvalues --- 0.52453 0.53167 0.54517 0.55522 0.57401 Eigenvalues --- 0.58602 0.63905 1.24824 Eigenvalue 1 is 6.34D-06 Eigenvector: D6 D5 D7 D59 D57 1 0.35693 0.35543 0.33409 0.18633 0.17512 D58 D56 D54 D62 D55 1 0.16391 0.16013 0.14892 0.14620 0.13771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.80475221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 0.00000 0.00000 -0.00000 -0.00000 2.46129 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00001 -0.00001 3.13379 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000016 0.000004 NO Predicted change in Energy=-7.360600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989599 7.932652 6.655195 2 9 0 -2.048451 10.786329 2.831777 3 9 0 2.369604 9.510060 -0.033288 4 8 0 1.063252 8.401858 4.432477 5 7 0 1.116157 11.122830 5.115049 6 7 0 2.082057 10.826797 6.007287 7 7 0 2.796595 12.409257 4.554799 8 7 0 -0.504018 7.371634 6.474174 9 7 0 3.790352 4.335404 11.992543 10 6 0 3.063904 11.625424 5.630488 11 6 0 1.562596 12.059139 4.254256 12 6 0 -0.124548 10.393504 5.118205 13 6 0 -0.076259 9.167875 4.167956 14 6 0 -1.366555 8.305738 4.350768 15 6 0 -1.345564 7.084256 3.427067 16 6 0 -1.491318 7.859260 5.778580 17 6 0 -2.204457 7.262027 8.025263 18 6 0 -0.879875 7.033829 7.754593 19 6 0 3.001867 4.798002 11.275746 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119563 6.404957 10.053562 22 6 0 0.820883 5.856410 10.908795 23 6 0 2.028337 5.364750 10.395346 24 6 0 2.278115 5.434452 9.019395 25 6 0 1.328996 5.981839 8.171415 26 6 0 0.036606 9.654003 2.730895 27 6 0 1.163768 9.344263 1.971476 28 6 0 1.277970 9.821951 0.674988 29 6 0 0.301328 10.612541 0.089011 30 6 0 -0.827794 10.929819 0.836435 31 6 0 -0.939398 10.449644 2.130135 32 1 0 4.007936 11.647180 6.157365 33 1 0 0.960231 12.445468 3.443386 34 1 0 0.944286 8.018605 5.319620 35 1 0 -2.230682 8.930551 4.106716 36 1 0 -2.751815 7.052568 8.932902 37 1 0 -1.038881 6.806129 10.468500 38 1 0 0.634316 5.812727 11.976565 39 1 0 3.215044 5.056902 8.623775 40 1 0 1.516979 6.032254 7.104689 41 1 0 1.949475 8.739795 2.406827 42 1 0 0.429817 10.968726 -0.926749 43 1 0 -1.624415 11.544371 0.431893 44 1 0 -0.941873 11.060915 4.837142 45 1 0 -0.279918 10.058418 6.145530 46 1 0 -0.449814 6.490508 3.621313 47 1 0 -2.227609 6.459947 3.592027 48 1 0 -1.333200 7.398124 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862895 0.000000 3 F 8.714647 5.418179 0.000000 4 O 4.646098 4.234458 4.783067 0.000000 5 N 5.422777 3.916798 5.538731 2.805778 0.000000 6 N 5.875164 5.210239 6.189105 3.065667 1.347845 7 N 7.611287 5.392325 5.444098 4.367915 2.189212 8 N 2.554530 5.226133 7.428165 2.772404 4.306235 9 N 9.348541 12.634306 13.168759 9.007093 10.025986 10 C 7.164599 5.888382 6.085654 3.978595 2.076535 11 C 6.596581 4.084501 5.052930 3.695512 1.347942 12 C 4.077578 3.013879 5.791300 2.418211 1.439193 13 C 4.024882 2.879984 4.873376 1.398298 2.478042 14 C 2.843210 2.987582 5.884660 2.433080 3.831970 15 C 3.720677 3.814940 5.626816 2.923922 5.021896 16 C 1.737436 4.190677 7.170054 2.938067 4.229668 17 C 1.715597 6.278323 9.534985 4.988512 5.865290 18 C 2.543127 6.299281 8.794426 4.084568 5.260348 19 C 8.189822 11.518089 12.267742 7.973477 9.028485 20 C 3.982415 7.579588 9.494204 4.756214 5.943142 21 C 4.703176 8.664364 10.843531 6.081387 6.940767 22 C 6.076485 9.888144 11.639454 6.962812 7.835168 23 C 6.764801 10.159788 11.227488 6.761008 7.865691 24 C 6.291204 9.254640 9.928244 5.596535 6.996550 25 C 4.975425 7.937380 8.991572 4.461700 5.984686 26 C 5.246055 2.374826 3.619988 2.348883 3.001179 27 C 6.417189 3.624640 2.345338 2.637187 3.612149 28 C 7.585807 4.080053 1.338132 4.022623 4.629537 29 C 7.818361 3.615857 2.346952 4.932884 5.117167 30 C 6.893067 2.343498 3.604925 4.785202 4.703482 31 C 5.569088 1.354864 4.063584 3.674890 3.686218 32 H 7.937950 6.962788 6.750970 4.709407 3.118293 33 H 6.803116 3.489839 4.763424 4.164096 2.137321 34 H 4.155310 4.775576 5.736688 0.973682 3.115702 35 H 2.840158 2.258891 6.215955 3.351960 4.126034 36 H 2.453373 7.187449 10.614177 6.052201 6.790010 37 H 4.428956 8.670684 11.367347 6.587783 7.206770 38 H 6.778188 10.749935 12.685349 7.987544 8.689636 39 H 7.116378 9.699379 9.771905 5.778055 7.315187 40 H 4.911496 7.319241 7.985789 3.600223 5.480263 41 H 6.564645 4.511352 2.593064 2.236706 3.702397 42 H 8.854153 4.505730 2.586262 5.975898 6.082609 43 H 7.323778 2.552230 4.506329 5.753574 5.442461 44 H 4.157466 2.306816 6.090330 3.354826 2.077631 45 H 3.481523 3.826032 6.745255 2.735480 2.035655 46 H 4.211262 4.651138 5.515698 2.569167 5.112918 47 H 3.483172 4.396323 6.601550 3.912435 5.936569 48 H 4.615696 3.492192 4.898585 3.310915 5.229913 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340958 6.321052 0.000000 9 N 8.993317 11.022463 7.623169 0.000000 10 C 1.320533 1.357555 5.615746 9.702982 0.000000 11 C 2.204909 1.317445 5.583156 11.157960 2.082319 12 C 2.418122 3.593573 3.333819 9.964113 3.456341 13 C 3.285344 4.348505 2.954335 9.976352 4.247255 14 C 4.581781 5.849129 2.474949 10.037627 5.682162 15 C 5.693218 6.839949 3.174216 10.358629 6.702290 16 C 4.650547 6.370739 1.302456 8.884083 5.912358 17 C 5.929082 7.971739 2.304211 7.761583 7.247746 18 C 5.119836 7.256055 1.376537 6.859500 6.414668 19 C 8.059099 10.156007 6.478418 1.161681 8.859259 20 C 5.473975 7.709487 2.456999 5.391650 6.673747 21 C 6.385307 8.648237 3.727505 4.830127 7.546610 22 C 7.093665 9.338978 4.870024 3.507950 8.134690 23 C 7.006562 9.182990 5.080945 2.591387 7.935510 24 C 6.179694 8.297550 4.239232 3.512033 7.101428 25 C 5.359493 7.519672 2.858688 4.834257 6.427773 26 C 4.036590 4.305298 4.417422 11.320610 4.632351 27 C 4.396468 4.328264 5.191056 11.506928 4.711962 28 C 5.485407 4.904417 6.542942 12.825807 5.567680 29 C 6.184083 5.421974 7.205717 13.902151 6.274212 30 C 5.934270 5.399182 6.674549 13.757628 6.213866 31 C 4.929883 4.865874 5.341758 12.530825 5.446225 32 H 2.098705 2.148564 6.224017 9.357281 1.081327 33 H 3.232983 2.146807 6.088801 12.119027 3.143458 34 H 3.106984 4.826367 1.961925 8.135968 4.195064 35 H 5.080121 6.129901 3.319103 10.934098 6.133259 36 H 6.794876 8.868301 3.346601 7.716497 8.101823 37 H 6.768194 9.004320 4.069461 5.634597 7.966480 38 H 7.929006 10.162297 5.831150 3.484724 8.942205 39 H 6.435942 8.413607 4.879569 3.492870 7.219978 40 H 4.950883 6.986095 2.505177 5.651429 5.987470 41 H 4.163708 4.335475 4.943157 10.708569 4.467751 42 H 7.129579 6.141997 8.281593 14.906450 7.096973 43 H 6.733340 6.106694 7.428067 14.660748 7.000879 44 H 3.250876 3.984204 4.059850 10.900743 4.122416 45 H 2.487658 4.185906 2.716070 9.138246 3.728529 46 H 5.559375 6.814849 2.986325 9.628134 6.538377 47 H 6.593639 7.846263 3.479757 10.549797 7.670567 48 H 6.047750 6.848020 4.177148 11.314923 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324561 1.551603 0.000000 14 C 4.762065 2.547608 1.562550 0.000000 15 C 5.821606 3.911771 2.549808 1.531563 0.000000 16 C 5.411926 2.954073 2.511767 1.501185 2.480220 17 C 7.171016 4.752174 4.800031 3.910668 4.681101 18 C 6.593312 4.336874 4.250166 3.666147 4.352802 19 C 10.202791 8.888162 8.893330 8.907448 9.258989 20 C 7.271322 5.300900 5.255670 4.925311 5.481083 21 C 8.272327 6.345572 6.501996 6.139203 6.773106 22 C 9.127260 7.416873 7.563701 7.334290 7.885262 23 C 9.096415 7.600757 7.594305 7.530712 7.930752 24 C 8.191764 6.751612 6.558809 6.582095 6.864913 25 C 7.234105 5.558567 5.305963 5.221479 5.556746 26 C 3.230163 2.504412 1.521251 2.531930 2.999775 27 C 3.569411 3.558450 2.528498 3.625203 3.677380 28 C 4.230506 4.694242 3.802970 4.775330 4.685280 29 C 4.586143 5.051944 4.343665 5.125012 5.128710 30 C 4.320976 4.372155 3.842953 4.418892 4.665599 31 C 3.655454 3.097692 2.557471 3.116089 3.629441 32 H 3.125896 4.441732 5.175457 6.581351 7.545513 33 H 1.081482 2.862223 3.513109 4.834733 5.836057 34 H 4.224124 2.612110 1.920589 2.522123 3.114190 35 H 4.919227 2.756654 2.168320 1.093923 2.157351 36 H 8.097507 5.711068 5.859849 4.948265 5.682672 37 H 8.542753 6.506222 6.797156 6.307364 7.053594 38 H 9.975642 8.282301 8.528558 8.268698 8.867391 39 H 8.417517 7.205638 6.898340 7.057235 7.205212 40 H 6.667113 5.065691 4.582021 4.589943 4.777631 41 H 3.818470 3.793138 2.718166 3.868252 3.826092 42 H 5.414333 6.097513 5.427265 6.178240 6.098918 43 H 5.003247 5.053277 4.690702 5.090463 5.379726 44 H 2.758364 1.091994 2.186481 2.829825 4.238525 45 H 3.312803 1.091705 2.178381 2.733832 4.167887 46 H 5.954836 4.192835 2.758017 2.160459 1.092079 47 H 6.793759 4.714335 3.506119 2.173488 1.093150 48 H 5.798504 4.234338 2.812092 2.169764 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227066 1.371078 0.000000 19 C 7.731678 6.613839 5.697838 0.000000 20 C 3.591269 2.536242 1.467994 4.229981 0.000000 21 C 4.719341 3.032384 2.501762 3.717440 1.401130 22 C 5.973005 4.409445 3.771987 2.451850 2.422368 23 C 6.318630 5.208982 4.268149 1.429709 2.800276 24 C 5.530931 4.941840 3.759073 2.453570 2.421995 25 C 4.147836 3.761055 2.481841 3.719790 1.400702 26 C 3.852796 6.226897 5.739581 10.265865 6.742927 27 C 4.873270 7.233877 6.554313 10.517439 7.367853 28 C 6.129255 8.526844 7.908902 11.856980 8.750570 29 C 6.570033 8.971566 8.541871 12.893596 9.534149 30 C 5.856056 8.187011 7.939922 12.698216 9.067045 31 C 4.508421 6.820104 6.580719 11.450626 7.731524 32 H 6.688319 7.830226 6.908317 8.609369 6.949232 33 H 5.700573 7.607688 7.159493 11.135434 7.986560 34 H 2.483587 4.219894 3.197881 7.076819 3.786490 35 H 2.118833 4.259069 4.327729 9.790430 5.694045 36 H 3.491325 1.080408 2.211995 6.608845 2.937749 37 H 4.827953 2.745144 2.728080 4.583870 2.160437 38 H 6.864520 5.076602 4.648539 2.669477 3.407051 39 H 6.172373 5.881478 4.629479 2.673093 3.406300 40 H 3.761165 4.026026 2.677766 4.596302 2.148632 41 H 4.897257 7.141833 6.286027 9.762325 6.913245 42 H 7.636818 10.040794 9.621040 13.913812 10.607289 43 H 6.494984 8.736944 8.632570 13.583266 9.834333 44 H 3.382128 5.117596 4.973207 9.809831 6.076318 45 H 2.537407 3.880341 3.478099 8.047434 4.408012 46 H 2.758989 4.802998 4.190961 8.565572 5.084127 47 H 2.698373 4.505270 4.412786 9.441876 5.596101 48 H 3.433132 5.713488 5.405731 10.231497 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050682 9.006026 7.897734 6.689867 27 C 8.695204 9.599915 9.356580 8.136433 7.054958 28 C 10.079018 10.984774 10.719845 9.480484 8.422914 29 C 10.824657 11.830403 11.693691 10.510568 9.371486 30 C 10.292298 11.397809 11.423671 10.334726 9.106930 31 C 8.933775 10.062866 10.147774 9.108592 7.848819 32 H 7.726416 8.140418 7.832511 7.055599 6.582492 33 H 9.019322 9.958285 9.980340 9.054448 8.016779 34 H 5.113301 5.994097 5.829333 4.705877 3.525501 35 H 6.797090 8.064160 8.390533 7.529035 6.155322 36 H 2.933263 4.254306 5.276108 5.284503 4.287113 37 H 1.085476 2.134139 3.389801 3.870900 3.400426 38 H 2.148723 1.084826 2.155047 3.404412 3.871737 39 H 3.870549 3.404782 2.154417 1.084848 2.148794 40 H 3.393086 3.871266 3.396392 2.145413 1.084336 41 H 8.258629 9.048265 8.672577 7.399956 6.420420 42 H 11.903657 12.898404 12.733800 11.531269 10.414132 43 H 11.011570 12.169546 12.280094 11.238596 9.978206 44 H 7.040254 8.188965 8.494826 7.714703 6.486234 45 H 5.352215 6.446497 6.739399 6.015288 4.828179 46 H 6.441290 7.424564 7.300417 6.139718 4.911857 47 H 6.796935 7.949382 8.099240 7.128079 5.817974 48 H 7.831937 8.930469 8.926171 7.808715 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381249 2.725467 2.394185 1.384443 32 H 5.611142 5.560070 6.390668 7.185704 7.225731 33 H 3.025393 3.438810 3.827248 3.878866 3.505769 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748975 4.031463 4.988185 5.038067 4.081655 36 H 7.280635 8.309338 9.596968 10.010469 9.180834 37 H 8.314901 9.137461 10.505992 11.136369 10.479793 38 H 10.029709 10.623270 12.008906 12.824314 12.346048 39 H 8.121689 8.175712 9.467902 10.592311 10.558331 40 H 5.868444 6.119153 7.467261 8.466201 8.293076 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166648 1.084405 44 H 2.715344 3.948753 4.877116 4.928624 4.004480 45 H 3.453038 4.474033 5.692958 6.109527 5.407957 46 H 3.322221 3.670086 4.771225 5.480194 5.254132 47 H 4.008767 4.737816 5.665798 5.992552 5.434383 48 H 2.662390 3.192082 3.949812 4.272455 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052300 4.158299 0.000000 34 H 4.430692 4.822273 4.808079 0.000000 35 H 2.807478 7.106729 4.793389 3.518977 0.000000 36 H 7.816816 8.631819 8.543854 5.258345 5.204850 37 H 9.100188 8.215353 9.227720 5.649249 6.812184 38 H 10.996807 8.904226 10.812707 7.019751 8.936642 39 H 9.407891 7.081215 9.301157 4.984523 8.066282 40 H 7.091777 6.215278 7.405702 2.731307 5.606507 41 H 3.368343 5.172686 3.973043 3.164630 4.516606 42 H 3.389504 7.965419 4.643294 6.927121 6.047164 43 H 2.133471 8.032122 4.069577 6.551268 4.550158 44 H 2.775166 5.156288 2.734510 3.611928 2.594803 45 H 4.087955 4.572745 3.812816 2.518261 3.038804 46 H 4.258881 7.272851 6.122209 2.676349 3.059562 47 H 4.440078 8.507078 6.783132 3.933816 2.523648 48 H 3.086974 7.800571 5.644980 3.769869 2.476801 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718789 2.461849 0.000000 39 H 6.299337 4.955672 4.297980 0.000000 40 H 4.754577 4.294942 4.956053 2.478379 0.000000 41 H 8.218182 8.812486 10.093427 7.335926 5.439461 42 H 11.075730 12.220310 13.896822 11.572366 9.489714 43 H 9.680624 11.114282 13.085605 11.515839 9.207496 44 H 6.009824 7.058668 8.999956 8.225978 6.039465 45 H 4.786945 5.462735 7.270673 6.585713 4.512075 46 H 5.816193 6.879723 8.452512 6.364828 4.026435 47 H 5.399161 6.987045 8.883130 7.543838 5.152053 48 H 6.713368 8.115238 9.923413 8.071531 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433274 5.925578 4.483951 0.000000 45 H 4.548282 7.165858 6.054864 1.776250 0.000000 46 H 3.505832 6.443063 6.090453 4.754891 4.373845 47 H 4.904125 6.914502 6.016781 4.936835 4.823160 48 H 3.546370 5.176252 4.590448 4.427817 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340534 0.0735364 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085771312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711617370 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000000379 -0.000000768 2 9 0.000000256 -0.000000754 -0.000000586 3 9 0.000000814 0.000000777 0.000000325 4 8 0.000000248 -0.000000313 0.000000538 5 7 -0.000000339 -0.000000419 0.000001270 6 7 -0.000001038 0.000000488 0.000000230 7 7 -0.000001146 0.000000088 0.000001138 8 7 0.000000136 -0.000000737 0.000000036 9 7 -0.000000959 0.000000823 -0.000000270 10 6 -0.000000028 0.000000828 0.000000582 11 6 -0.000000842 0.000001365 -0.000000841 12 6 -0.000000591 -0.000000777 0.000000243 13 6 -0.000000475 0.000000687 -0.000000831 14 6 0.000000794 0.000000554 -0.000000547 15 6 0.000000988 -0.000000151 -0.000000498 16 6 -0.000000242 -0.000001329 0.000001116 17 6 -0.000000703 -0.000000978 -0.000000581 18 6 0.000000601 0.000000329 -0.000001594 19 6 0.000000631 -0.000000536 0.000000849 20 6 0.000000497 -0.000000185 -0.000000990 21 6 -0.000000665 -0.000000782 0.000000159 22 6 0.000000450 -0.000000391 -0.000000162 23 6 -0.000000378 0.000000325 -0.000000474 24 6 -0.000000596 0.000000436 0.000000467 25 6 0.000000461 0.000000274 -0.000000062 26 6 0.000000346 0.000000193 0.000000225 27 6 -0.000000085 0.000000401 0.000000300 28 6 0.000000561 0.000000605 0.000000640 29 6 0.000000255 0.000000355 0.000000246 30 6 0.000000327 0.000000073 0.000000134 31 6 0.000000316 -0.000000204 0.000000265 32 1 -0.000000645 0.000000745 0.000001028 33 1 -0.000000226 0.000000190 0.000000789 34 1 0.000000385 0.000000600 0.000000003 35 1 -0.000000107 -0.000000719 -0.000000740 36 1 -0.000000609 -0.000001223 -0.000000300 37 1 -0.000000838 -0.000000575 -0.000000365 38 1 -0.000000743 -0.000000291 -0.000000015 39 1 0.000000071 0.000000333 0.000000203 40 1 -0.000000086 0.000000014 0.000000433 41 1 0.000000426 0.000000549 0.000000176 42 1 0.000000578 0.000000516 0.000000092 43 1 0.000000219 -0.000000004 -0.000000208 44 1 -0.000000555 -0.000000232 -0.000000067 45 1 -0.000000242 0.000000052 -0.000000371 46 1 0.000000604 0.000000058 -0.000000490 47 1 0.000000702 -0.000000439 -0.000000536 48 1 0.000000776 -0.000000237 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001594 RMS 0.000000586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001068 RMS 0.000000238 Search for a local minimum. Step number 173 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 DE= 1.00D-11 DEPred=-7.36D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00056 0.00241 0.00247 0.00376 0.00472 Eigenvalues --- 0.00598 0.00757 0.00849 0.01040 0.01463 Eigenvalues --- 0.01491 0.01653 0.01697 0.01867 0.01920 Eigenvalues --- 0.02001 0.02053 0.02079 0.02093 0.02138 Eigenvalues --- 0.02162 0.02176 0.02194 0.02227 0.02234 Eigenvalues --- 0.02285 0.02309 0.02333 0.02396 0.02488 Eigenvalues --- 0.02690 0.03219 0.03488 0.03791 0.04462 Eigenvalues --- 0.04690 0.04779 0.05065 0.05112 0.05349 Eigenvalues --- 0.05521 0.05593 0.05957 0.06547 0.06921 Eigenvalues --- 0.07559 0.07767 0.08195 0.09200 0.10457 Eigenvalues --- 0.11547 0.12184 0.13126 0.13503 0.13651 Eigenvalues --- 0.14631 0.14845 0.15080 0.15176 0.15405 Eigenvalues --- 0.15664 0.15693 0.15815 0.16159 0.16209 Eigenvalues --- 0.16786 0.18566 0.19261 0.19536 0.19656 Eigenvalues --- 0.20741 0.21082 0.21430 0.21607 0.21990 Eigenvalues --- 0.22237 0.22535 0.22896 0.23200 0.23571 Eigenvalues --- 0.24219 0.24736 0.25112 0.25207 0.26160 Eigenvalues --- 0.26927 0.27527 0.28999 0.29975 0.30213 Eigenvalues --- 0.31160 0.31373 0.31870 0.33234 0.33306 Eigenvalues --- 0.33883 0.34116 0.34215 0.34617 0.35014 Eigenvalues --- 0.35073 0.35272 0.35473 0.35555 0.35749 Eigenvalues --- 0.35798 0.36035 0.36219 0.36591 0.37153 Eigenvalues --- 0.37494 0.37683 0.38974 0.39042 0.39776 Eigenvalues --- 0.40269 0.42550 0.43319 0.43708 0.44472 Eigenvalues --- 0.45129 0.46202 0.46263 0.46921 0.47338 Eigenvalues --- 0.47723 0.48280 0.49052 0.49707 0.49904 Eigenvalues --- 0.51822 0.52901 0.53512 0.54829 0.56139 Eigenvalues --- 0.58499 0.63669 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.28183543D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.62273845D-04 Quartic linear search produced a step of -0.45143. Iteration 1 RMS(Cart)= 0.00007504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00001 0.00001 3.28328 R2 3.24201 -0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00001 0.00001 2.56033 R4 2.52870 0.00000 0.00000 -0.00001 -0.00001 2.52869 R5 2.64240 0.00000 0.00000 -0.00001 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00001 1.83999 R7 2.54706 -0.00000 -0.00000 0.00001 0.00001 2.54706 R8 2.54724 0.00000 0.00000 0.00002 0.00002 2.54727 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 -0.00001 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00001 -0.00001 2.06301 R21 2.95279 -0.00000 -0.00000 0.00001 0.00000 2.95280 R22 2.87475 -0.00000 -0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00001 0.00001 2.06576 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00001 -0.00001 2.77410 R32 2.70176 0.00000 0.00000 -0.00002 -0.00002 2.70174 R33 2.64775 0.00000 0.00000 0.00001 0.00001 2.64776 R34 2.64694 -0.00000 -0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00001 0.00001 2.05126 R37 2.64785 -0.00000 -0.00000 -0.00001 -0.00001 2.64783 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00002 -0.00002 2.64593 R40 2.61816 -0.00000 -0.00000 -0.00002 -0.00002 2.61814 R41 2.05007 -0.00000 0.00000 -0.00001 -0.00001 2.05006 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00001 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00001 -0.00001 2.61999 R48 2.62816 -0.00000 -0.00000 -0.00001 -0.00001 2.62815 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00001 -0.00001 1.86336 A3 1.91554 -0.00000 0.00000 -0.00001 -0.00001 1.91553 A4 2.10022 0.00000 0.00000 0.00002 0.00002 2.10024 A5 2.26390 0.00000 -0.00000 -0.00001 -0.00001 2.26389 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 0.00001 0.00001 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21156 0.00000 0.00000 0.00001 0.00001 2.21158 A15 1.95209 0.00000 -0.00000 0.00001 0.00001 1.95210 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A17 1.85490 -0.00000 -0.00000 -0.00001 -0.00002 1.85489 A18 1.92671 -0.00000 0.00000 0.00001 0.00001 1.92672 A19 1.91589 0.00000 0.00000 -0.00002 -0.00002 1.91588 A20 1.89999 0.00000 0.00000 0.00001 0.00001 1.90000 A21 1.92009 -0.00000 -0.00000 -0.00002 -0.00002 1.92008 A22 1.92681 0.00000 -0.00000 -0.00001 -0.00001 1.92681 A23 1.86848 0.00000 -0.00000 0.00001 0.00001 1.86848 A24 1.91610 0.00000 0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 0.00000 0.00000 0.00002 0.00003 1.90546 A26 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A29 1.88710 0.00000 0.00000 -0.00001 -0.00001 1.88709 A30 1.91513 -0.00000 -0.00000 0.00001 0.00001 1.91514 A31 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 0.00000 -0.00000 -0.00001 -0.00001 1.89274 A33 1.91514 0.00000 0.00000 -0.00001 -0.00001 1.91513 A34 1.93201 -0.00000 -0.00000 0.00001 0.00001 1.93202 A35 1.92707 0.00000 -0.00000 -0.00001 -0.00001 1.92706 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00001 0.00001 1.89408 A39 1.98236 0.00000 0.00000 -0.00000 0.00000 1.98236 A40 2.14004 -0.00000 -0.00000 -0.00001 -0.00001 2.14002 A41 2.16073 0.00000 0.00000 0.00001 0.00001 2.16075 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11159 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98949 0.00000 0.00000 0.00001 0.00001 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20884 -0.00000 -0.00000 -0.00001 -0.00001 2.20883 A48 2.11808 -0.00000 -0.00000 -0.00001 -0.00001 2.11807 A49 2.09056 0.00000 0.00000 0.00001 0.00001 2.09057 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 -0.00000 -0.00001 2.10877 A52 2.09636 -0.00000 -0.00000 -0.00000 -0.00000 2.09635 A53 2.07784 0.00000 0.00000 0.00001 0.00001 2.07785 A54 2.09212 -0.00000 -0.00000 -0.00001 -0.00001 2.09211 A55 2.10267 -0.00000 -0.00000 -0.00001 -0.00001 2.10267 A56 2.08834 0.00000 0.00000 0.00001 0.00001 2.08836 A57 2.09466 -0.00000 -0.00000 -0.00001 -0.00001 2.09465 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00001 0.00001 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00001 2.09316 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08875 A62 2.10127 -0.00000 -0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 -0.00000 -0.00000 -0.00001 -0.00001 2.07926 A65 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 0.00001 0.00001 2.13780 A68 2.04630 0.00000 0.00000 -0.00001 -0.00001 2.04629 A69 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 -0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 -0.00000 -0.00000 0.00001 0.00001 2.12377 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07823 A81 2.08444 -0.00000 -0.00000 0.00001 0.00001 2.08445 A82 2.05299 -0.00000 0.00000 -0.00001 -0.00001 2.05298 A83 2.14572 0.00000 -0.00000 0.00000 0.00000 2.14572 A84 3.13964 -0.00000 -0.00000 0.00003 0.00003 3.13966 A85 3.14457 -0.00000 -0.00000 0.00002 0.00002 3.14459 D1 -0.00054 -0.00000 -0.00000 0.00001 0.00001 -0.00053 D2 3.13027 -0.00000 0.00000 0.00001 0.00001 3.13028 D3 0.00784 0.00000 0.00000 -0.00001 -0.00000 0.00784 D4 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17172 -0.00000 -0.00001 -0.00001 -0.00002 1.17170 D6 -0.94567 -0.00000 -0.00001 0.00002 0.00001 -0.94566 D7 -3.04303 -0.00000 -0.00001 0.00002 0.00001 -3.04302 D8 0.00975 -0.00000 -0.00000 0.00005 0.00005 0.00980 D9 3.06966 -0.00000 -0.00000 0.00001 0.00001 3.06967 D10 -0.01215 0.00000 0.00000 -0.00005 -0.00005 -0.01219 D11 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 0.00000 0.00000 -0.00001 -0.00000 -3.06208 D13 0.08158 0.00000 0.00000 0.00004 0.00004 0.08161 D14 -1.59786 0.00000 0.00000 -0.00004 -0.00004 -1.59790 D15 2.54297 0.00000 0.00000 -0.00006 -0.00006 2.54291 D16 0.49279 0.00000 0.00000 -0.00007 -0.00006 0.49272 D17 1.44374 0.00000 0.00000 -0.00009 -0.00008 1.44366 D18 -0.69861 0.00000 0.00000 -0.00011 -0.00010 -0.69872 D19 -2.74879 0.00000 0.00000 -0.00011 -0.00011 -2.74890 D20 -0.00461 0.00000 0.00000 -0.00004 -0.00004 -0.00465 D21 3.12965 0.00000 0.00000 -0.00001 -0.00001 3.12964 D22 -0.00233 -0.00000 0.00000 0.00002 0.00002 -0.00232 D23 -3.13646 0.00000 -0.00000 -0.00002 -0.00002 -3.13648 D24 0.00853 0.00000 -0.00000 0.00002 0.00002 0.00855 D25 -3.13522 -0.00000 -0.00000 -0.00003 -0.00003 -3.13524 D26 -0.00698 0.00000 0.00000 -0.00002 -0.00002 -0.00700 D27 -3.13765 0.00000 -0.00000 -0.00002 -0.00002 -3.13767 D28 0.01337 0.00000 0.00000 0.00001 0.00002 0.01339 D29 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 -0.00000 0.00000 -0.00001 -0.00001 0.88566 D31 3.00945 0.00000 -0.00000 -0.00004 -0.00004 3.00942 D32 -1.15989 -0.00000 0.00000 -0.00003 -0.00003 -1.15992 D33 3.01983 0.00000 0.00000 0.00001 0.00001 3.01984 D34 -1.13957 0.00000 -0.00000 -0.00002 -0.00002 -1.13958 D35 0.97427 -0.00000 0.00000 -0.00001 -0.00001 0.97426 D36 -1.16879 0.00000 0.00000 0.00001 0.00001 -1.16878 D37 0.95499 0.00000 -0.00000 -0.00001 -0.00001 0.95498 D38 3.06883 -0.00000 0.00000 -0.00000 -0.00000 3.06882 D39 -1.01890 -0.00000 0.00000 -0.00007 -0.00006 -1.01897 D40 1.10531 -0.00000 0.00000 -0.00004 -0.00004 1.10527 D41 -3.11270 0.00000 0.00000 -0.00006 -0.00005 -3.11275 D42 -3.13866 0.00000 0.00000 -0.00004 -0.00003 -3.13870 D43 -1.01445 0.00000 0.00000 -0.00001 -0.00001 -1.01446 D44 1.05073 0.00000 0.00000 -0.00003 -0.00002 1.05070 D45 1.04332 -0.00000 0.00000 -0.00006 -0.00006 1.04326 D46 -3.11565 -0.00000 0.00000 -0.00004 -0.00004 -3.11568 D47 -1.05047 0.00000 0.00000 -0.00005 -0.00005 -1.05052 D48 -0.03800 0.00000 0.00000 0.00002 0.00003 -0.03798 D49 3.13868 0.00000 0.00000 -0.00003 -0.00003 3.13865 D50 2.03993 -0.00000 0.00000 0.00002 0.00003 2.03996 D51 -1.06657 -0.00000 0.00000 -0.00003 -0.00003 -1.06660 D52 -2.13566 0.00000 0.00000 0.00003 0.00003 -2.13563 D53 1.04102 -0.00000 0.00000 -0.00003 -0.00003 1.04100 D54 0.99650 0.00000 -0.00000 -0.00004 -0.00004 0.99646 D55 3.09550 0.00000 -0.00000 -0.00003 -0.00004 3.09547 D56 -1.08989 0.00000 -0.00000 -0.00003 -0.00003 -1.08992 D57 -1.13172 -0.00000 -0.00000 -0.00006 -0.00007 -1.13178 D58 0.96729 -0.00000 -0.00000 -0.00006 -0.00006 0.96723 D59 3.06508 -0.00000 -0.00000 -0.00005 -0.00005 3.06503 D60 3.07720 -0.00000 -0.00000 -0.00006 -0.00006 3.07714 D61 -1.10698 0.00000 -0.00000 -0.00005 -0.00005 -1.10704 D62 0.99081 -0.00000 -0.00000 -0.00004 -0.00005 0.99076 D63 2.36185 -0.00000 -0.00001 0.00003 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0.00408 0.00000 -0.00000 0.00002 0.00002 0.00410 D101 -3.10974 0.00000 -0.00000 -0.00006 -0.00006 -3.10980 D102 0.01954 0.00000 -0.00000 -0.00005 -0.00005 0.01949 D103 -0.00144 0.00000 0.00000 -0.00001 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00001 0.00001 3.12785 D105 -0.02519 -0.00000 -0.00000 0.00006 0.00006 -0.02513 D106 3.10742 -0.00000 -0.00000 0.00006 0.00006 3.10748 D107 -3.13268 -0.00000 -0.00000 0.00001 0.00001 -3.13268 D108 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00007 D109 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D110 0.00206 -0.00000 -0.00000 -0.00000 -0.00001 0.00205 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 -0.00002 -0.00002 -3.12710 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 -0.00000 0.00001 0.00001 -0.00106 D116 3.13833 0.00000 -0.00000 0.00001 0.00001 3.13834 D117 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D118 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00001 -0.00001 -3.13983 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13379 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.850457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932622 6.655187 2 9 0 -2.048443 10.786380 2.831744 3 9 0 2.369537 9.509926 -0.033336 4 8 0 1.063254 8.401902 4.432499 5 7 0 1.116178 11.122848 5.115119 6 7 0 2.082050 10.826833 6.007397 7 7 0 2.796656 12.409248 4.554894 8 7 0 -0.503997 7.371647 6.474173 9 7 0 3.790379 4.335433 11.992501 10 6 0 3.063904 11.625464 5.630631 11 6 0 1.562677 12.059115 4.254290 12 6 0 -0.124535 10.393533 5.118226 13 6 0 -0.076249 9.167920 4.167961 14 6 0 -1.366547 8.305783 4.350781 15 6 0 -1.345597 7.084333 3.427034 16 6 0 -1.491298 7.859271 5.778583 17 6 0 -2.204442 7.262001 8.025256 18 6 0 -0.879854 7.033834 7.754585 19 6 0 3.001869 4.798025 11.275729 20 6 0 0.115794 6.469318 8.673825 21 6 0 -0.119584 6.404896 10.053547 22 6 0 0.820863 5.856348 10.908780 23 6 0 2.028329 5.364735 10.395330 24 6 0 2.278130 5.434486 9.019395 25 6 0 1.329033 5.981889 8.171416 26 6 0 0.036616 9.654033 2.730894 27 6 0 1.163760 9.344255 1.971463 28 6 0 1.277928 9.821868 0.674948 29 6 0 0.301273 10.612413 0.088946 30 6 0 -0.827825 10.929741 0.836373 31 6 0 -0.939400 10.449642 2.130104 32 1 0 4.007912 11.647234 6.157549 33 1 0 0.960343 12.445417 3.443385 34 1 0 0.944271 8.018660 5.319641 35 1 0 -2.230668 8.930616 4.106769 36 1 0 -2.751799 7.052516 8.932892 37 1 0 -1.038923 6.806042 10.468474 38 1 0 0.634273 5.812631 11.976543 39 1 0 3.215078 5.056980 8.623791 40 1 0 1.517032 6.032350 7.104697 41 1 0 1.949474 8.739805 2.406823 42 1 0 0.429733 10.968528 -0.926840 43 1 0 -1.624458 11.544267 0.431816 44 1 0 -0.941852 11.060960 4.837175 45 1 0 -0.279908 10.058416 6.145533 46 1 0 -0.449819 6.490599 3.621205 47 1 0 -2.227622 6.459998 3.592020 48 1 0 -1.333297 7.398251 2.380219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862963 0.000000 3 F 8.714612 5.418169 0.000000 4 O 4.646085 4.234479 4.783072 0.000000 5 N 5.422793 3.916866 5.538863 2.805765 0.000000 6 N 5.875169 5.210315 6.189293 3.065704 1.347848 7 N 7.611311 5.392396 5.444295 4.367893 2.189220 8 N 2.554531 5.226185 7.428129 2.772387 4.306217 9 N 9.348511 12.634320 13.168710 9.007053 10.025903 10 C 7.164606 5.888457 6.085898 3.978627 2.076538 11 C 6.596619 4.084566 5.053031 3.695456 1.347955 12 C 4.077606 3.013926 5.791351 2.418193 1.439194 13 C 4.024898 2.880007 4.873370 1.398296 2.478050 14 C 2.843203 2.987611 5.884621 2.433073 3.831969 15 C 3.720656 3.814907 5.626712 2.923954 5.021909 16 C 1.737439 4.190733 7.170014 2.938047 4.229663 17 C 1.715598 6.278387 9.534954 4.988497 5.865284 18 C 2.543124 6.299331 8.794389 4.084548 5.260320 19 C 8.189791 11.518114 12.267714 7.973453 9.028418 20 C 3.982406 7.579635 9.494172 4.756197 5.943105 21 C 4.703161 8.664429 10.843529 6.081390 6.940767 22 C 6.076472 9.888208 11.639456 6.962817 7.835161 23 C 6.764778 10.159831 11.227472 6.760999 7.865655 24 C 6.291187 9.254676 9.928217 5.596525 6.996497 25 C 4.975420 7.937417 8.991533 4.461682 5.984624 26 C 5.246070 2.374837 3.619980 2.348888 3.001233 27 C 6.417188 3.624646 2.345328 2.637202 3.612233 28 C 7.585791 4.080049 1.338127 4.022634 4.629668 29 C 7.818349 3.615850 2.346943 4.932892 5.117326 30 C 6.893080 2.343495 3.604911 4.785214 4.703626 31 C 5.569115 1.354868 4.063570 3.674899 3.686315 32 H 7.937947 6.962864 6.751252 4.709457 3.118295 33 H 6.803158 3.489886 4.763456 4.164007 2.137327 34 H 4.155279 4.775589 5.736691 0.973680 3.115664 35 H 2.840139 2.258928 6.215943 3.351949 4.126019 36 H 2.453379 7.187521 10.614150 6.052190 6.790010 37 H 4.428931 8.670748 11.367347 6.587784 7.206780 38 H 6.778169 10.750000 12.685359 7.987550 8.689637 39 H 7.116363 9.699407 9.771874 5.778043 7.315116 40 H 4.911490 7.319259 7.985726 3.600185 5.480171 41 H 6.564639 4.511360 2.593051 2.236723 3.702451 42 H 8.854131 4.505717 2.586253 5.975905 6.082786 43 H 7.323791 2.552217 4.506318 5.753583 5.442610 44 H 4.157510 2.306880 6.090392 3.354818 2.077636 45 H 3.481540 3.826075 6.745281 2.735435 2.035639 46 H 4.211284 4.651085 5.515503 2.569176 5.112911 47 H 3.483133 4.396329 6.601449 3.912449 5.936581 48 H 4.615649 3.492095 4.898510 3.310986 5.229936 6 7 8 9 10 6 N 0.000000 7 N 2.263729 0.000000 8 N 4.340948 6.321026 0.000000 9 N 8.993227 11.022340 7.623136 0.000000 10 C 1.320531 1.357553 5.615731 9.702871 0.000000 11 C 2.204915 1.317444 5.583133 11.157859 2.082318 12 C 2.418138 3.593579 3.333824 9.964075 3.456350 13 C 3.285387 4.348507 2.954349 9.976330 4.247292 14 C 4.581799 5.849132 2.474953 10.037602 5.682182 15 C 5.693271 6.839960 3.174255 10.358664 6.702343 16 C 4.650548 6.370735 1.302453 8.884049 5.912357 17 C 5.929063 7.971734 2.304212 7.761554 7.247724 18 C 5.119803 7.256020 1.376532 6.859474 6.414630 19 C 8.059027 10.155908 6.478392 1.161681 8.859171 20 C 5.473932 7.709435 2.456992 5.391628 6.673696 21 C 6.385299 8.648230 3.727505 4.830117 7.546596 22 C 7.093650 9.338958 4.870023 3.507942 8.134666 23 C 7.006523 9.182930 5.080930 2.591377 7.935459 24 C 6.179643 8.297467 4.239219 3.512005 7.101364 25 C 5.359431 7.519581 2.858682 4.834225 6.427698 26 C 4.036673 4.305346 4.417430 11.320583 4.632438 27 C 4.396596 4.328354 5.191050 11.506895 4.712109 28 C 5.485579 4.904595 6.542924 12.825771 5.567895 29 C 6.184271 5.422199 7.205703 13.902121 6.274446 30 C 5.934429 5.399370 6.674555 13.757613 6.214056 31 C 4.929993 4.865981 5.341775 12.530811 5.446346 32 H 2.098701 2.148560 6.224003 9.357158 1.081327 33 H 3.232986 2.146813 6.088770 12.118925 3.143459 34 H 3.106989 4.826327 1.961900 8.135942 4.195068 35 H 5.080114 6.129901 3.319093 10.934052 6.133258 36 H 6.794857 8.868303 3.346603 7.716466 8.101801 37 H 6.768192 9.004333 4.069458 5.634601 7.966476 38 H 7.928996 10.162290 5.831146 3.484734 8.942189 39 H 6.435874 8.413492 4.879556 3.492822 7.219892 40 H 4.950796 6.985970 2.505162 5.651395 5.987371 41 H 4.163820 4.335521 4.943148 10.708531 4.467876 42 H 7.129788 6.142264 8.281570 14.906417 7.097242 43 H 6.733500 6.106899 7.428073 14.660737 7.001072 44 H 3.250879 3.984220 4.059865 10.900707 4.122416 45 H 2.487647 4.185904 2.716053 9.138205 3.728517 46 H 5.559424 6.814821 2.986404 9.628220 6.538416 47 H 6.593676 7.846278 3.479769 10.549796 7.670607 48 H 6.047825 6.848052 4.177189 11.314985 6.911576 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.324536 1.551600 0.000000 14 C 4.762055 2.547600 1.562553 0.000000 15 C 5.821586 3.911768 2.549814 1.531564 0.000000 16 C 5.411924 2.954082 2.511778 1.501184 2.480229 17 C 7.171030 4.752192 4.800047 3.910666 4.681113 18 C 6.593290 4.336874 4.250173 3.666143 4.352833 19 C 10.202711 8.888136 8.893321 8.907431 9.259032 20 C 7.271285 5.300897 5.255677 4.925306 5.481124 21 C 8.272337 6.345600 6.502022 6.139203 6.773138 22 C 9.127258 7.416896 7.563727 7.334292 7.885304 23 C 9.096369 7.600755 7.594313 7.530705 7.930797 24 C 8.191691 6.751597 6.558814 6.582094 6.864975 25 C 7.234027 5.558546 5.305965 5.221483 5.556814 26 C 3.230173 2.504433 1.521252 2.531932 2.999747 27 C 3.569440 3.558484 2.528502 3.625194 3.677337 28 C 4.230609 4.694297 3.802971 4.775303 4.685186 29 C 4.586304 5.052018 4.343668 5.124979 5.128583 30 C 4.321128 4.372231 3.842963 4.418874 4.665488 31 C 3.655538 3.097745 2.557480 3.116086 3.629371 32 H 3.125894 4.441742 5.175503 6.581376 7.545583 33 H 1.081482 2.862216 3.513050 4.834703 5.835996 34 H 4.224059 2.612075 1.920580 2.522104 3.114229 35 H 4.919222 2.756623 2.168312 1.093921 2.157348 36 H 8.097534 5.711093 5.859869 4.948266 5.682682 37 H 8.542785 6.506254 6.797180 6.307354 7.053606 38 H 9.975655 8.282329 8.528585 8.268696 8.867424 39 H 8.417414 7.205609 6.898340 7.057239 7.205290 40 H 6.666994 5.065642 4.582004 4.589943 4.777710 41 H 3.818451 3.793157 2.718170 3.868248 3.826083 42 H 5.414523 6.097594 5.427265 6.178197 6.098770 43 H 5.003420 5.053355 4.690710 5.090441 5.379601 44 H 2.758394 1.091996 2.186484 2.829831 4.238522 45 H 3.312811 1.091698 2.178359 2.733796 4.167865 46 H 5.954772 4.192825 2.757997 2.160455 1.092081 47 H 6.793753 4.714338 3.506131 2.173498 1.093153 48 H 5.798488 4.234325 2.812103 2.169755 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431634 0.000000 18 C 2.227059 1.371079 0.000000 19 C 7.731649 6.613806 5.697813 0.000000 20 C 3.591259 2.536234 1.467990 4.229959 0.000000 21 C 4.719335 3.032363 2.501759 3.717423 1.401137 22 C 5.972999 4.409427 3.771984 2.451833 2.422371 23 C 6.318611 5.208956 4.268133 1.429700 2.800264 24 C 5.530916 4.941819 3.759059 2.453554 2.421982 25 C 4.147828 3.761050 2.481837 3.719768 1.400697 26 C 3.852804 6.226911 5.739584 10.265853 6.742930 27 C 4.873261 7.233877 6.554304 10.517425 7.367846 28 C 6.129233 8.526831 7.908882 11.856962 8.750554 29 C 6.570013 8.971560 8.541856 12.893581 9.534138 30 C 5.856059 8.187028 7.939928 12.698215 9.067053 31 C 4.508438 6.820132 6.580735 11.450626 7.731539 32 H 6.688317 7.830194 6.908273 8.609271 6.949175 33 H 5.700564 7.607707 7.159470 11.135351 7.986522 34 H 2.483551 4.219867 3.197853 7.076806 3.786474 35 H 2.118823 4.259049 4.327706 9.790390 5.694021 36 H 3.491329 1.080410 2.211998 6.608805 2.937741 37 H 4.827940 2.745113 2.728074 4.583862 2.160444 38 H 6.864510 5.076579 4.648532 2.669471 3.407052 39 H 6.172360 5.881460 4.629465 2.673068 3.406284 40 H 3.761152 4.026020 2.677758 4.596282 2.148622 41 H 4.897246 7.141828 6.286015 9.762308 6.913234 42 H 7.636788 10.040779 9.621017 13.913795 10.607272 43 H 6.494986 8.736962 8.632577 13.583267 9.834343 44 H 3.382152 5.117624 4.973215 9.809804 6.076320 45 H 2.537392 3.880351 3.478085 8.047402 4.407999 46 H 2.759025 4.803064 4.191045 8.565669 5.084225 47 H 2.698369 4.505256 4.412790 9.441881 5.596109 48 H 3.433130 5.713484 5.405758 10.231566 6.524742 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410867 1.401174 0.000000 24 C 2.785713 2.423092 1.400166 0.000000 25 C 2.412434 2.786962 2.411574 1.385461 0.000000 26 C 8.012648 9.050706 9.006031 7.897734 6.689863 27 C 8.695222 9.599934 9.356581 8.136428 7.054945 28 C 10.079030 10.984789 10.719841 9.480471 8.422891 29 C 10.824675 11.830425 11.693691 10.510557 9.371466 30 C 10.292333 11.397846 11.423685 10.334730 9.106928 31 C 8.933812 10.062904 10.147791 9.108601 7.848825 32 H 7.726391 8.140383 7.832454 7.055533 6.582415 33 H 9.019333 9.958284 9.980291 9.054370 8.016696 34 H 5.113304 5.994105 5.829333 4.705881 3.525493 35 H 6.797066 8.064138 8.390505 7.529016 6.155308 36 H 2.933229 4.254276 5.276074 5.284476 4.287105 37 H 1.085480 2.134149 3.389801 3.870896 3.400429 38 H 2.148719 1.084825 2.155049 3.404407 3.871734 39 H 3.870537 3.404766 2.154400 1.084844 2.148783 40 H 3.393084 3.871263 3.396381 2.145409 1.084334 41 H 8.258643 9.048280 8.672575 7.399949 6.420404 42 H 11.903671 12.898422 12.733796 11.531252 10.414105 43 H 11.011607 12.169585 12.280110 11.238600 9.978205 44 H 7.040283 8.188989 8.494824 7.714691 6.486219 45 H 5.352240 6.446518 6.739390 6.015261 4.828143 46 H 6.441383 7.424665 7.300518 6.139831 4.911977 47 H 6.796925 7.949380 8.099244 7.128104 5.818011 48 H 7.831974 8.930522 8.926238 7.808805 6.529322 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407476 1.386398 0.000000 29 C 2.822840 2.428163 1.386439 0.000000 30 C 2.442110 2.787222 2.384876 1.390758 0.000000 31 C 1.395188 2.381246 2.725459 2.394179 1.384444 32 H 5.611239 5.560236 6.390906 7.185956 7.225929 33 H 3.025350 3.438770 3.827285 3.878987 3.505899 34 H 3.193727 3.607725 4.993602 5.873770 5.631555 35 H 2.748989 4.031473 4.988184 5.038062 4.081662 36 H 7.280654 8.309342 9.596960 10.010469 9.180859 37 H 8.314925 9.137480 10.506006 11.136390 10.479829 38 H 10.029735 10.623293 12.008927 12.824343 12.346090 39 H 8.121684 8.175702 9.467884 10.592293 10.558327 40 H 5.868422 6.119119 7.467215 8.466157 8.293050 41 H 2.144729 1.082703 2.149704 3.405258 3.869822 42 H 3.906591 3.402531 2.144758 1.084039 2.166074 43 H 3.408506 3.871011 3.383728 2.166646 1.084405 44 H 2.715376 3.948796 4.877183 4.928716 4.004578 45 H 3.453038 4.474044 5.692988 6.109577 5.408013 46 H 3.322136 3.669965 4.771048 5.479995 5.253967 47 H 4.008762 4.737786 5.665718 5.992444 5.434301 48 H 2.662365 3.192070 3.949730 4.272305 3.887208 31 32 33 34 35 31 C 0.000000 32 H 6.490796 0.000000 33 H 3.052351 4.158300 0.000000 34 H 4.430693 4.822295 4.807991 0.000000 35 H 2.807493 7.106729 4.793377 3.518943 0.000000 36 H 7.816852 8.631781 8.543891 5.258321 5.204834 37 H 9.100227 8.215336 9.227756 5.649246 6.812148 38 H 10.996849 8.904197 10.812723 7.019758 8.936614 39 H 9.407894 7.081129 9.301046 4.984528 8.066269 40 H 7.091763 6.215183 7.405575 2.731283 5.606494 41 H 3.368340 5.172838 3.972959 3.164647 4.516615 42 H 3.389495 7.965712 4.643448 6.927120 6.047151 43 H 2.133470 8.032323 4.069744 6.551268 4.550159 44 H 2.775239 5.156284 2.734542 3.611900 2.594785 45 H 4.087989 4.572733 3.812821 2.518197 3.038743 46 H 4.258767 7.272915 6.122095 2.676405 3.059556 47 H 4.440042 8.507129 6.783101 3.933829 2.523674 48 H 3.086859 7.800679 5.644909 3.769937 2.476770 36 37 38 39 40 36 H 0.000000 37 H 2.313591 0.000000 38 H 4.718751 2.461854 0.000000 39 H 6.299312 4.955664 4.297966 0.000000 40 H 4.754572 4.294939 4.956049 2.478378 0.000000 41 H 8.218180 8.812500 10.093445 7.335915 5.439424 42 H 11.075721 12.220328 13.896849 11.572342 9.489661 43 H 9.680652 11.114321 13.085651 11.515836 9.207472 44 H 6.009860 7.058701 8.999983 8.225953 6.039427 45 H 4.786966 5.462769 7.270701 6.585670 4.512006 46 H 5.816260 6.879799 8.452607 6.364951 4.026563 47 H 5.399144 6.987014 8.883117 7.543883 5.152108 48 H 6.713360 8.115247 9.923455 8.071646 5.684255 41 42 43 44 45 41 H 0.000000 42 H 4.288372 0.000000 43 H 4.953651 2.529253 0.000000 44 H 4.433299 5.925678 4.484053 0.000000 45 H 4.548278 7.165916 6.054927 1.776250 0.000000 46 H 3.505746 6.442839 6.090283 4.754880 4.373834 47 H 4.904115 6.914367 6.016684 4.936848 4.823135 48 H 3.546415 5.176079 4.590261 4.427787 4.729027 46 47 48 46 H 0.000000 47 H 1.778306 0.000000 48 H 1.773250 1.774428 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340506 0.0735364 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5052253285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4678101334 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000024 -0.000006 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000028 -0.000013 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001559 0.000000187 -0.000000363 2 9 0.000003585 -0.000003258 -0.000000188 3 9 0.000005170 0.000000139 -0.000002417 4 8 0.000003221 -0.000000023 -0.000004015 5 7 0.000008065 0.000004398 -0.000011301 6 7 -0.000008110 0.000003514 0.000003244 7 7 -0.000003040 0.000001308 -0.000001231 8 7 0.000001705 0.000001855 -0.000001132 9 7 0.000000226 0.000000904 0.000002093 10 6 0.000003346 -0.000003774 -0.000000975 11 6 -0.000006779 -0.000002842 0.000009385 12 6 0.000000774 0.000001245 -0.000002315 13 6 -0.000000794 -0.000000266 0.000000991 14 6 -0.000000749 0.000001715 -0.000002557 15 6 0.000002644 -0.000000460 0.000001170 16 6 -0.000002980 -0.000000597 -0.000000810 17 6 -0.000001499 -0.000000993 -0.000001002 18 6 -0.000000679 -0.000002463 0.000001156 19 6 0.000004691 -0.000005822 0.000001777 20 6 -0.000004148 -0.000000674 0.000007544 21 6 0.000000387 0.000001410 -0.000003032 22 6 -0.000007404 0.000002554 -0.000002254 23 6 -0.000000994 0.000002806 0.000004761 24 6 0.000005563 0.000000062 -0.000001088 25 6 -0.000003937 0.000001298 -0.000005736 26 6 -0.000002691 0.000000415 -0.000001168 27 6 -0.000001366 -0.000000572 0.000004808 28 6 0.000001767 -0.000001574 0.000001548 29 6 -0.000000398 0.000003000 -0.000003511 30 6 -0.000002997 -0.000000134 0.000004074 31 6 -0.000001569 0.000001767 0.000003309 32 1 -0.000000373 0.000000912 0.000001486 33 1 0.000000610 0.000000462 0.000000295 34 1 0.000001203 -0.000001651 0.000002481 35 1 -0.000001809 -0.000000098 -0.000001616 36 1 0.000000190 -0.000000549 -0.000002142 37 1 0.000001682 -0.000002282 -0.000000813 38 1 -0.000000040 -0.000000735 0.000001219 39 1 0.000002693 -0.000001139 -0.000001466 40 1 0.000001059 -0.000000168 -0.000000614 41 1 0.000001035 -0.000000083 0.000000548 42 1 0.000001274 0.000001113 -0.000001590 43 1 0.000000425 0.000000068 -0.000000371 44 1 -0.000000068 -0.000000447 -0.000000095 45 1 -0.000002474 -0.000000420 0.000004382 46 1 -0.000000773 0.000000022 -0.000000787 47 1 0.000002256 0.000001040 -0.000000587 48 1 0.000000542 -0.000001171 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011301 RMS 0.000002828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009037 RMS 0.000001847 Search for a local minimum. Step number 174 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 DE= 2.03D-09 DEPred=-1.85D-11 R=-1.10D+02 Trust test=-1.10D+02 RLast= 3.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00218 0.00284 0.00338 0.00399 Eigenvalues --- 0.00655 0.00812 0.00975 0.01306 0.01447 Eigenvalues --- 0.01634 0.01687 0.01712 0.01896 0.01946 Eigenvalues --- 0.02019 0.02058 0.02081 0.02097 0.02141 Eigenvalues --- 0.02165 0.02192 0.02225 0.02230 0.02277 Eigenvalues --- 0.02286 0.02328 0.02358 0.02457 0.02498 Eigenvalues --- 0.02690 0.03275 0.03496 0.04455 0.04619 Eigenvalues --- 0.04754 0.04995 0.05096 0.05336 0.05525 Eigenvalues --- 0.05594 0.05786 0.06020 0.06575 0.07108 Eigenvalues --- 0.07722 0.07869 0.08247 0.09172 0.10725 Eigenvalues --- 0.11679 0.12123 0.13128 0.13599 0.14149 Eigenvalues --- 0.14687 0.14953 0.15077 0.15240 0.15417 Eigenvalues --- 0.15637 0.15762 0.15903 0.16184 0.16412 Eigenvalues --- 0.16832 0.18521 0.19397 0.19637 0.19726 Eigenvalues --- 0.20922 0.21067 0.21414 0.21837 0.22033 Eigenvalues --- 0.22195 0.22657 0.22875 0.23434 0.23771 Eigenvalues --- 0.24205 0.24855 0.25158 0.25755 0.26343 Eigenvalues --- 0.27058 0.27738 0.29907 0.29963 0.30894 Eigenvalues --- 0.31141 0.31468 0.32696 0.33254 0.33817 Eigenvalues --- 0.34042 0.34143 0.34669 0.34855 0.35029 Eigenvalues --- 0.35088 0.35398 0.35502 0.35557 0.35762 Eigenvalues --- 0.35819 0.36007 0.36399 0.36638 0.37329 Eigenvalues --- 0.37436 0.38714 0.38838 0.39407 0.40216 Eigenvalues --- 0.41491 0.42948 0.43287 0.44075 0.44528 Eigenvalues --- 0.45797 0.45858 0.46585 0.46954 0.47106 Eigenvalues --- 0.47666 0.48191 0.48938 0.49608 0.50796 Eigenvalues --- 0.51871 0.52374 0.53809 0.54935 0.56049 Eigenvalues --- 0.58337 0.63478 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.61547829D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00654956D-03 Quartic linear search produced a step of -0.97802. Iteration 1 RMS(Cart)= 0.00007960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00001 -0.00000 -0.00001 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56033 -0.00000 -0.00001 -0.00000 -0.00001 2.56032 R4 2.52869 0.00001 0.00001 0.00000 0.00001 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00001 2.64240 R6 1.83999 0.00000 0.00001 -0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00001 -0.00000 -0.00001 2.54706 R8 2.54727 -0.00001 -0.00002 0.00000 -0.00002 2.54724 R9 2.71968 -0.00000 -0.00000 0.00000 -0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56540 0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00001 -0.00000 0.00001 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06301 0.00000 0.00001 -0.00000 0.00001 2.06302 R21 2.95280 -0.00000 -0.00000 -0.00000 -0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00001 -0.00000 0.00001 2.77411 R32 2.70174 0.00001 0.00002 0.00000 0.00002 2.70176 R33 2.64776 -0.00000 -0.00001 0.00000 -0.00001 2.64775 R34 2.64693 0.00000 0.00001 -0.00000 0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00001 0.00000 -0.00001 2.05125 R37 2.64783 0.00001 0.00001 -0.00000 0.00001 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64593 0.00001 0.00002 -0.00000 0.00002 2.64595 R40 2.61814 0.00001 0.00002 -0.00000 0.00002 2.61816 R41 2.05006 0.00000 0.00001 0.00000 0.00001 2.05007 R42 2.04909 0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00001 -0.00000 -0.00001 2.63652 R45 2.61991 0.00000 0.00001 -0.00000 0.00001 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.61999 0.00001 0.00001 0.00000 0.00001 2.62000 R48 2.62815 0.00001 0.00001 -0.00000 0.00001 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86336 0.00000 0.00001 0.00000 0.00001 1.86337 A3 1.91553 0.00000 0.00001 0.00000 0.00001 1.91554 A4 2.10024 -0.00000 -0.00002 -0.00000 -0.00002 2.10022 A5 2.26389 0.00000 0.00001 0.00000 0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 -0.00001 -0.00000 -0.00001 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A13 2.14416 0.00000 0.00001 0.00000 0.00001 2.14417 A14 2.21158 -0.00000 -0.00001 0.00000 -0.00001 2.21157 A15 1.95210 -0.00000 -0.00001 0.00000 -0.00001 1.95209 A16 1.91236 0.00000 -0.00000 0.00000 -0.00000 1.91235 A17 1.85489 0.00000 0.00001 -0.00000 0.00001 1.85490 A18 1.92672 0.00000 -0.00001 0.00000 -0.00001 1.92671 A19 1.91588 0.00000 0.00002 0.00000 0.00002 1.91590 A20 1.90000 -0.00000 -0.00001 -0.00000 -0.00001 1.89999 A21 1.92008 0.00000 0.00002 -0.00000 0.00001 1.92009 A22 1.92681 0.00000 0.00001 -0.00000 0.00001 1.92681 A23 1.86848 -0.00000 -0.00001 0.00000 -0.00001 1.86848 A24 1.91609 -0.00000 0.00001 0.00000 0.00001 1.91610 A25 1.90546 -0.00000 -0.00003 0.00000 -0.00002 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 -0.00000 -0.00000 -0.00000 1.93710 A28 1.92199 -0.00000 -0.00001 0.00000 -0.00001 1.92198 A29 1.88709 0.00000 0.00001 0.00000 0.00001 1.88710 A30 1.91514 -0.00000 -0.00001 -0.00000 -0.00001 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89274 0.00000 0.00001 0.00000 0.00001 1.89275 A33 1.91513 0.00000 0.00001 0.00000 0.00001 1.91514 A34 1.93202 -0.00000 -0.00001 -0.00000 -0.00001 1.93201 A35 1.92706 0.00000 0.00001 0.00000 0.00001 1.92707 A36 1.90126 -0.00000 -0.00000 0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89408 -0.00000 -0.00001 -0.00000 -0.00001 1.89407 A39 1.98236 -0.00000 -0.00000 0.00000 0.00000 1.98236 A40 2.14002 0.00000 0.00001 -0.00000 0.00001 2.14003 A41 2.16075 -0.00000 -0.00001 0.00000 -0.00001 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 0.00000 -0.00000 2.11160 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 -0.00001 0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00001 -0.00000 0.00000 2.20883 A48 2.11807 0.00000 0.00001 -0.00000 0.00001 2.11808 A49 2.09057 -0.00000 -0.00001 -0.00000 -0.00001 2.09056 A50 2.07454 0.00000 -0.00000 0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00001 -0.00000 0.00000 2.10877 A52 2.09635 -0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00001 0.00000 -0.00001 2.07784 A54 2.09211 0.00000 0.00001 -0.00000 0.00001 2.09212 A55 2.10267 -0.00000 0.00001 -0.00000 0.00000 2.10267 A56 2.08836 -0.00000 -0.00001 0.00000 -0.00001 2.08835 A57 2.09465 0.00000 0.00001 -0.00000 0.00001 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0.00000 0.00000 0.00001 3.14120 D119 -3.13983 0.00000 0.00001 -0.00000 0.00001 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00001 0.00000 3.13380 D122 0.00103 -0.00000 -0.00000 0.00000 -0.00000 0.00103 D123 -0.00787 0.00000 0.00001 0.00001 0.00001 -0.00786 D124 -3.14063 0.00000 0.00001 0.00000 0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000385 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-2.053692D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932656 6.655189 2 9 0 -2.048454 10.786325 2.831786 3 9 0 2.369583 9.510060 -0.033307 4 8 0 1.063261 8.401864 4.432471 5 7 0 1.116160 11.122833 5.115051 6 7 0 2.082067 10.826789 6.007277 7 7 0 2.796593 12.409266 4.554803 8 7 0 -0.504009 7.371629 6.474172 9 7 0 3.790334 4.335404 11.992564 10 6 0 3.063912 11.625420 5.630481 11 6 0 1.562592 12.059153 4.254264 12 6 0 -0.124543 10.393503 5.118206 13 6 0 -0.076253 9.167878 4.167953 14 6 0 -1.366544 8.305735 4.350765 15 6 0 -1.345544 7.084253 3.427064 16 6 0 -1.491308 7.859256 5.778578 17 6 0 -2.204454 7.262023 8.025257 18 6 0 -0.879870 7.033826 7.754589 19 6 0 3.001854 4.798000 11.275760 20 6 0 0.115776 6.469313 8.673839 21 6 0 -0.119565 6.404966 10.053564 22 6 0 0.820879 5.856423 10.908802 23 6 0 2.028328 5.364748 10.395356 24 6 0 2.278105 5.434436 9.019404 25 6 0 1.328992 5.981824 8.171420 26 6 0 0.036606 9.654008 2.730894 27 6 0 1.163761 9.344266 1.971467 28 6 0 1.277955 9.821955 0.674978 29 6 0 0.301310 10.612546 0.089008 30 6 0 -0.827806 10.929824 0.836439 31 6 0 -0.939403 10.449647 2.130139 32 1 0 4.007948 11.647170 6.157351 33 1 0 0.960222 12.445492 3.443405 34 1 0 0.944310 8.018628 5.319622 35 1 0 -2.230676 8.930539 4.106709 36 1 0 -2.751815 7.052558 8.932893 37 1 0 -1.038882 6.806147 10.468497 38 1 0 0.634311 5.812751 11.976572 39 1 0 3.215029 5.056871 8.623786 40 1 0 1.516971 6.032226 7.104693 41 1 0 1.949470 8.739796 2.406810 42 1 0 0.429793 10.968732 -0.926753 43 1 0 -1.624430 11.544377 0.431903 44 1 0 -0.941870 11.060913 4.837149 45 1 0 -0.279909 10.058413 6.145530 46 1 0 -0.449785 6.490516 3.621300 47 1 0 -2.227581 6.459933 3.592032 48 1 0 -1.333195 7.398120 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862877 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422769 3.916800 5.538745 2.805777 0.000000 6 N 5.875158 5.210238 6.189111 3.065655 1.347844 7 N 7.611279 5.392329 5.444124 4.367915 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306238 9 N 9.348537 12.634306 13.168795 9.007110 10.025995 10 C 7.164594 5.888384 6.085666 3.978586 2.076536 11 C 6.596572 4.084506 5.052957 3.695517 1.347943 12 C 4.077569 3.013878 5.791306 2.418210 1.439193 13 C 4.024877 2.879981 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884652 2.433078 3.831970 15 C 3.720680 3.814941 5.626800 2.923917 5.021894 16 C 1.737435 4.190672 7.170051 2.938069 4.229668 17 C 1.715597 6.278311 9.534985 4.988519 5.865291 18 C 2.543125 6.299272 8.794430 4.084576 5.260349 19 C 8.189818 11.518088 12.267774 7.973493 9.028493 20 C 3.982412 7.579582 9.494218 4.756226 5.943146 21 C 4.703172 8.664352 10.843543 6.081395 6.940763 22 C 6.076482 9.888134 11.639471 6.962821 7.835165 23 C 6.764797 10.159785 11.227514 6.761022 7.865698 24 C 6.291201 9.254645 9.928275 5.596555 6.996567 25 C 4.975423 7.937384 8.991597 4.461720 5.984702 26 C 5.246046 2.374825 3.619987 2.348883 3.001182 27 C 6.417181 3.624639 2.345338 2.637189 3.612159 28 C 7.585796 4.080052 1.338132 4.022624 4.629548 29 C 7.818347 3.615856 2.346953 4.932885 5.117175 30 C 6.893052 2.343497 3.604925 4.785203 4.703486 31 C 5.569074 1.354863 4.063583 3.674889 3.686220 32 H 7.937946 6.962790 6.750980 4.709395 3.118294 33 H 6.803106 3.489848 4.763463 4.164108 2.137322 34 H 4.155321 4.775574 5.736690 0.973682 3.115681 35 H 2.840153 2.258888 6.215944 3.351961 4.126042 36 H 2.453374 7.187437 10.614178 6.052209 6.790014 37 H 4.428950 8.670663 11.367350 6.587786 7.206758 38 H 6.778183 10.749920 12.685364 7.987551 8.689627 39 H 7.116375 9.699390 9.771946 5.778080 7.315214 40 H 4.911494 7.319252 7.985820 3.600251 5.480292 41 H 6.564640 4.511350 2.593062 2.236708 3.702410 42 H 8.854139 4.505729 2.586262 5.975899 6.082618 43 H 7.323761 2.552230 4.506329 5.753574 5.442464 44 H 4.157453 2.306818 6.090337 3.354826 2.077632 45 H 3.481517 3.826031 6.745259 2.735477 2.035654 46 H 4.211276 4.651134 5.515672 2.569155 5.112909 47 H 3.483173 4.396331 6.601535 3.912426 5.936567 48 H 4.615692 3.492195 4.898574 3.310919 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340958 6.321056 0.000000 9 N 8.993326 11.022480 7.623167 0.000000 10 C 1.320533 1.357555 5.615748 9.702996 0.000000 11 C 2.204910 1.317445 5.583163 11.157975 2.082320 12 C 2.418122 3.593573 3.333821 9.964117 3.456341 13 C 3.285338 4.348505 2.954341 9.976364 4.247251 14 C 4.581775 5.849129 2.474951 10.037629 5.682158 15 C 5.693207 6.839947 3.174214 10.358629 6.702280 16 C 4.650544 6.370739 1.302456 8.884081 5.912356 17 C 5.929087 7.971740 2.304212 7.761578 7.247750 18 C 5.119838 7.256058 1.376535 6.859498 6.414671 19 C 8.059108 10.156022 6.478417 1.161681 8.859272 20 C 5.473980 7.709493 2.456998 5.391649 6.673753 21 C 6.385307 8.648235 3.727503 4.830126 7.546611 22 C 7.093665 9.338978 4.870022 3.507948 8.134692 23 C 7.006569 9.183002 5.080943 2.591387 7.935520 24 C 6.179710 8.297575 4.239231 3.512034 7.101449 25 C 5.359508 7.519693 2.858688 4.834257 6.427791 26 C 4.036585 4.305302 4.417426 11.320625 4.632349 27 C 4.396468 4.328279 5.191061 11.506953 4.711966 28 C 5.485408 4.904436 6.542946 12.825835 5.567687 29 C 6.184085 5.421989 7.205720 13.902174 6.274217 30 C 5.934269 5.399190 6.674551 13.757642 6.213869 31 C 4.929880 4.865878 5.341759 12.530834 5.446225 32 H 2.098706 2.148565 6.224017 9.357296 1.081327 33 H 3.232983 2.146807 6.088810 12.119042 3.143459 34 H 3.106948 4.826345 1.961944 8.135978 4.195032 35 H 5.080126 6.129908 3.319106 10.934099 6.133264 36 H 6.794885 8.868305 3.346602 7.716490 8.101832 37 H 6.768188 9.004309 4.069458 5.634596 7.966474 38 H 7.929001 10.162290 5.831147 3.484722 8.942202 39 H 6.435968 8.413645 4.879568 3.492871 7.220011 40 H 4.950908 6.986130 2.505178 5.651430 5.987500 41 H 4.163711 4.335494 4.943164 10.708600 4.467758 42 H 7.129581 6.142014 8.281596 14.906475 7.096981 43 H 6.733339 6.106700 7.428068 14.660758 7.000881 44 H 3.250878 3.984204 4.059851 10.900743 4.122419 45 H 2.487659 4.185904 2.716070 9.138245 3.728529 46 H 5.559355 6.814837 2.986332 9.628145 6.538358 47 H 6.593626 7.846261 3.479744 10.549779 7.670556 48 H 6.047746 6.848028 4.177151 11.314932 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324565 1.551603 0.000000 14 C 4.762068 2.547608 1.562549 0.000000 15 C 5.821611 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954072 2.511768 1.501186 2.480221 17 C 7.171017 4.752173 4.800033 3.910668 4.681102 18 C 6.593315 4.336873 4.250169 3.666145 4.352800 19 C 10.202804 8.888166 8.893340 8.907450 9.258988 20 C 7.271329 5.300901 5.255676 4.925311 5.481081 21 C 8.272325 6.345566 6.501997 6.139201 6.773105 22 C 9.127259 7.416867 7.563704 7.334289 7.885262 23 C 9.096426 7.600759 7.594314 7.530713 7.930751 24 C 8.191788 6.751623 6.558824 6.582098 6.864911 25 C 7.234127 5.558578 5.305978 5.221482 5.556744 26 C 3.230172 2.504413 1.521249 2.531927 2.999773 27 C 3.569432 3.558454 2.528498 3.625196 3.677368 28 C 4.230528 4.694246 3.802969 4.775323 4.685268 29 C 4.586160 5.051947 4.343664 5.125006 5.128704 30 C 4.320986 4.372156 3.842951 4.418887 4.665599 31 C 3.655461 3.097692 2.557469 3.116085 3.629442 32 H 3.125897 4.441733 5.175451 6.581345 7.545500 33 H 1.081481 2.862225 3.513119 4.834741 5.836070 34 H 4.224109 2.612097 1.920590 2.522134 3.114204 35 H 4.919236 2.756662 2.168321 1.093923 2.157348 36 H 8.097510 5.711069 5.859852 4.948265 5.682672 37 H 8.542741 6.506208 6.797152 6.307358 7.053592 38 H 9.975634 8.282290 8.528558 8.268695 8.867392 39 H 8.417554 7.205656 6.898360 7.057240 7.205209 40 H 6.667149 5.065712 4.582043 4.589948 4.777626 41 H 3.818494 3.793145 2.718168 3.868245 3.826077 42 H 5.414350 6.097516 5.427263 6.178234 6.098912 43 H 5.003254 5.053277 4.690700 5.090460 5.379728 44 H 2.758363 1.091995 2.186481 2.829827 4.238528 45 H 3.312802 1.091705 2.178380 2.733832 4.167886 46 H 5.954832 4.192830 2.758011 2.160460 1.092078 47 H 6.793763 4.714334 3.506117 2.173487 1.093150 48 H 5.798517 4.234342 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481839 3.719790 1.400701 26 C 3.852795 6.226896 5.739582 10.265878 6.742933 27 C 4.873268 7.233878 6.554317 10.517462 7.367864 28 C 6.129252 8.526842 7.908904 11.857004 8.750580 29 C 6.570029 8.971561 8.541871 12.893615 9.534155 30 C 5.856053 8.187004 7.939919 12.698228 9.067047 31 C 4.508418 6.820097 6.580716 11.450633 7.731524 32 H 6.688316 7.830232 6.908320 8.609383 6.949239 33 H 5.700578 7.607687 7.159496 11.135447 7.986567 34 H 2.483601 4.219909 3.197895 7.076829 3.786505 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745141 2.728079 4.583871 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881473 4.629477 2.673092 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141838 6.286035 9.762353 6.913261 42 H 7.636814 10.040789 9.621039 13.913833 10.607296 43 H 6.494980 8.736934 8.632565 13.583274 9.834333 44 H 3.382126 5.117590 4.973202 9.809830 6.076315 45 H 2.537407 3.880341 3.478096 8.047433 4.408010 46 H 2.758997 4.803012 4.190970 8.565581 5.084137 47 H 2.698367 4.505260 4.412772 9.441858 5.596084 48 H 3.433132 5.713485 5.405730 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050686 9.006036 7.897751 6.689882 27 C 8.695212 9.599926 9.356599 8.136458 7.054980 28 C 10.079025 10.984786 10.719865 9.480510 8.422936 29 C 10.824659 11.830410 11.693707 10.510590 9.371504 30 C 10.292295 11.397809 11.423680 10.334742 9.106944 31 C 8.933770 10.062864 10.147780 9.108604 7.848830 32 H 7.726419 8.140421 7.832522 7.055620 6.582509 33 H 9.019318 9.958283 9.980351 9.054474 8.016802 34 H 5.113310 5.994105 5.829344 4.705895 3.525522 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254304 5.276103 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258642 9.048282 8.672602 7.399986 6.420446 42 H 11.903659 12.898411 12.733817 11.531293 10.414152 43 H 11.011563 12.169543 12.280100 11.238609 9.978217 44 H 7.040243 8.188955 8.494824 7.714710 6.486241 45 H 5.352206 6.446489 6.739397 6.015293 4.828185 46 H 6.441302 7.424577 7.300427 6.139724 4.911864 47 H 6.796921 7.949367 8.099222 7.128058 5.817954 48 H 7.831938 8.930473 8.926177 7.808722 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611138 5.560072 6.390672 7.185708 7.225732 33 H 3.025412 3.438842 3.827282 3.878895 3.505790 34 H 3.193730 3.607716 4.993598 5.873770 5.631553 35 H 2.748971 4.031456 4.988175 5.038058 4.081648 36 H 7.280634 8.309339 9.596967 10.010464 9.180826 37 H 8.314895 9.137461 10.505991 11.136362 10.479780 38 H 10.029710 10.623279 12.008914 12.824317 12.346043 39 H 8.121713 8.175745 9.467937 10.592342 10.558356 40 H 5.868467 6.119181 7.467289 8.466227 8.293097 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948759 4.877121 4.928628 4.004481 45 H 3.453038 4.474036 5.692960 6.109529 5.407957 46 H 3.322210 3.670064 4.771204 5.480179 5.254123 47 H 4.008767 4.737806 5.665790 5.992551 5.434390 48 H 2.662395 3.192078 3.949807 4.272453 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430692 4.822239 4.808073 0.000000 35 H 2.807473 7.106733 4.793401 3.518988 0.000000 36 H 7.816810 8.631831 8.543854 5.258361 5.204849 37 H 9.100176 8.215350 9.227705 5.649254 6.812177 38 H 10.996801 8.904224 10.812697 7.019756 8.936638 39 H 9.407911 7.081247 9.301195 4.984543 8.066288 40 H 7.091796 6.215306 7.405740 2.731339 5.606513 41 H 3.368342 5.172689 3.973075 3.164633 4.516599 42 H 3.389503 7.965425 4.643323 6.927123 6.047154 43 H 2.133472 8.032124 4.069592 6.551269 4.550152 44 H 2.775168 5.156291 2.734508 3.611918 2.594813 45 H 4.087954 4.572746 3.812814 2.518246 3.038813 46 H 4.258874 7.272828 6.122214 2.676364 3.059560 47 H 4.440085 8.507062 6.783147 3.933826 2.523648 48 H 3.086978 7.800568 5.645003 3.769890 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812493 10.093442 7.335964 5.439494 42 H 11.075724 12.220304 13.896825 11.572400 9.489740 43 H 9.680613 11.114266 13.085596 11.515861 9.207515 44 H 6.009820 7.058649 8.999940 8.225993 6.039483 45 H 4.786949 5.462720 7.270660 6.585725 4.512090 46 H 5.816206 6.879735 8.452526 6.364831 4.026436 47 H 5.399150 6.987033 8.883117 7.543814 5.152027 48 H 6.713364 8.115236 9.923417 8.071540 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925582 4.483951 0.000000 45 H 4.548287 7.165860 6.054863 1.776249 0.000000 46 H 3.505806 6.443048 6.090448 4.754889 4.373841 47 H 4.904108 6.914501 6.016791 4.936840 4.823156 48 H 3.546363 5.176249 4.590452 4.427824 4.729063 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083558519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709404773 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000021 0.000012 -0.000012 Rot= 1.000000 -0.000000 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 -0.000000963 -0.000000747 2 9 0.000000110 -0.000000347 -0.000000294 3 9 0.000000837 0.000000841 0.000000397 4 8 0.000000272 0.000000309 0.000000077 5 7 -0.000000728 0.000000030 0.000000371 6 7 -0.000000707 0.000000370 0.000000392 7 7 -0.000000614 0.000000613 0.000000664 8 7 0.000000112 -0.000000324 -0.000000391 9 7 -0.000000228 0.000000335 0.000000239 10 6 -0.000000632 0.000000710 0.000000755 11 6 -0.000000567 0.000000324 0.000000492 12 6 -0.000000377 -0.000000200 0.000000032 13 6 0.000000100 0.000000183 -0.000000023 14 6 0.000000183 -0.000000209 -0.000000165 15 6 0.000000649 -0.000000227 -0.000000376 16 6 -0.000000103 -0.000000364 -0.000000328 17 6 -0.000000214 -0.000000713 -0.000000600 18 6 -0.000000159 -0.000000385 -0.000000163 19 6 -0.000000179 0.000000126 0.000000361 20 6 -0.000000142 -0.000000235 -0.000000273 21 6 -0.000000408 -0.000000420 -0.000000125 22 6 -0.000000331 -0.000000324 -0.000000084 23 6 -0.000000136 0.000000013 0.000000029 24 6 0.000000074 0.000000189 0.000000183 25 6 0.000000150 0.000000004 -0.000000070 26 6 0.000000145 0.000000132 0.000000171 27 6 0.000000482 0.000000448 0.000000256 28 6 0.000000501 0.000000594 0.000000146 29 6 0.000000445 0.000000425 0.000000146 30 6 0.000000305 0.000000038 -0.000000021 31 6 -0.000000026 -0.000000040 -0.000000023 32 1 -0.000000777 0.000000771 0.000000876 33 1 -0.000000528 0.000000301 0.000000370 34 1 0.000000108 0.000000145 0.000000014 35 1 0.000000158 -0.000000520 -0.000000390 36 1 -0.000000291 -0.000000936 -0.000000600 37 1 -0.000000519 -0.000000658 -0.000000386 38 1 -0.000000568 -0.000000400 -0.000000130 39 1 0.000000257 0.000000414 0.000000233 40 1 0.000000252 0.000000176 -0.000000042 41 1 0.000000573 0.000000511 0.000000335 42 1 0.000000592 0.000000463 0.000000220 43 1 0.000000245 -0.000000097 -0.000000125 44 1 -0.000000435 -0.000000288 -0.000000078 45 1 -0.000000476 -0.000000189 -0.000000046 46 1 0.000000787 -0.000000072 -0.000000273 47 1 0.000000793 -0.000000420 -0.000000614 48 1 0.000000815 -0.000000137 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000963 RMS 0.000000412 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 175 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 157 158 159 160 161 163 164 166 167 169 170 172 173 174 175 DE= -2.03D-09 DEPred=-2.05D-09 R= 9.89D-01 Trust test= 9.89D-01 RLast= 3.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00285 0.00340 0.00393 0.00508 Eigenvalues --- 0.00656 0.00791 0.00929 0.01229 0.01454 Eigenvalues --- 0.01593 0.01673 0.01729 0.01894 0.01939 Eigenvalues --- 0.02022 0.02055 0.02067 0.02100 0.02143 Eigenvalues --- 0.02167 0.02180 0.02224 0.02230 0.02268 Eigenvalues --- 0.02275 0.02313 0.02343 0.02416 0.02472 Eigenvalues --- 0.02723 0.03292 0.03702 0.04452 0.04561 Eigenvalues --- 0.04629 0.05011 0.05070 0.05152 0.05487 Eigenvalues --- 0.05519 0.05622 0.06171 0.06457 0.06956 Eigenvalues --- 0.07271 0.07811 0.08090 0.09063 0.10656 Eigenvalues --- 0.11124 0.11956 0.12935 0.13351 0.13706 Eigenvalues --- 0.14581 0.14843 0.15162 0.15323 0.15380 Eigenvalues --- 0.15648 0.15808 0.15856 0.15918 0.16441 Eigenvalues --- 0.16784 0.17638 0.18992 0.19383 0.19922 Eigenvalues --- 0.20238 0.21226 0.21519 0.21743 0.21853 Eigenvalues --- 0.22303 0.22649 0.22907 0.23178 0.23501 Eigenvalues --- 0.24265 0.24745 0.25081 0.25519 0.26169 Eigenvalues --- 0.26722 0.27963 0.28460 0.29089 0.30138 Eigenvalues --- 0.30475 0.31385 0.32179 0.32827 0.33622 Eigenvalues --- 0.33829 0.34141 0.34418 0.34539 0.34823 Eigenvalues --- 0.35036 0.35218 0.35429 0.35627 0.35642 Eigenvalues --- 0.35781 0.35927 0.36159 0.36802 0.37293 Eigenvalues --- 0.37789 0.37971 0.39307 0.39421 0.40389 Eigenvalues --- 0.41619 0.42186 0.43601 0.44046 0.45042 Eigenvalues --- 0.45322 0.46005 0.46212 0.46865 0.47105 Eigenvalues --- 0.47827 0.47941 0.48954 0.49898 0.51124 Eigenvalues --- 0.52404 0.53311 0.54599 0.55540 0.56543 Eigenvalues --- 0.58234 0.65099 1.25705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.64197980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.95837 0.04163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 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 0.000010 0.000004 NO Predicted change in Energy=-4.363495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932649 6.655188 2 9 0 -2.048454 10.786328 2.831785 3 9 0 2.369579 9.510057 -0.033309 4 8 0 1.063260 8.401866 4.432470 5 7 0 1.116163 11.122829 5.115053 6 7 0 2.082064 10.826787 6.007285 7 7 0 2.796605 12.409250 4.554803 8 7 0 -0.504009 7.371631 6.474173 9 7 0 3.790337 4.335410 11.992564 10 6 0 3.063916 11.625411 5.630487 11 6 0 1.562604 12.059141 4.254262 12 6 0 -0.124544 10.393504 5.118205 13 6 0 -0.076255 9.167879 4.167952 14 6 0 -1.366546 8.305738 4.350766 15 6 0 -1.345550 7.084256 3.427064 16 6 0 -1.491309 7.859257 5.778578 17 6 0 -2.204456 7.262018 8.025257 18 6 0 -0.879871 7.033826 7.754590 19 6 0 3.001857 4.798006 11.275760 20 6 0 0.115777 6.469316 8.673839 21 6 0 -0.119570 6.404954 10.053563 22 6 0 0.820875 5.856412 10.908800 23 6 0 2.028331 5.364754 10.395356 24 6 0 2.278114 5.434456 9.019406 25 6 0 1.329000 5.981843 8.171422 26 6 0 0.036604 9.654009 2.730893 27 6 0 1.163758 9.344264 1.971466 28 6 0 1.277952 9.821953 0.674976 29 6 0 0.301308 10.612545 0.089007 30 6 0 -0.827808 10.929825 0.836439 31 6 0 -0.939404 10.449648 2.130138 32 1 0 4.007949 11.647158 6.157361 33 1 0 0.960239 12.445478 3.443397 34 1 0 0.944308 8.018630 5.319621 35 1 0 -2.230679 8.930543 4.106713 36 1 0 -2.751817 7.052551 8.932892 37 1 0 -1.038893 6.806123 10.468494 38 1 0 0.634302 5.812730 11.976569 39 1 0 3.215044 5.056904 8.623789 40 1 0 1.516984 6.032255 7.104696 41 1 0 1.949467 8.739793 2.406809 42 1 0 0.429792 10.968731 -0.926754 43 1 0 -1.624430 11.544378 0.431902 44 1 0 -0.941867 11.060917 4.837145 45 1 0 -0.279913 10.058415 6.145529 46 1 0 -0.449794 6.490515 3.621301 47 1 0 -2.227590 6.459941 3.592029 48 1 0 -1.333197 7.398126 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646099 4.234455 4.783068 0.000000 5 N 5.422774 3.916803 5.538747 2.805773 0.000000 6 N 5.875159 5.210241 6.189121 3.065656 1.347844 7 N 7.611283 5.392334 5.444120 4.367903 2.189211 8 N 2.554530 5.226131 7.428169 2.772412 4.306234 9 N 9.348536 12.634306 13.168794 9.007110 10.025988 10 C 7.164596 5.888388 6.085673 3.978582 2.076536 11 C 6.596579 4.084511 5.052950 3.695506 1.347943 12 C 4.077575 3.013877 5.791306 2.418209 1.439193 13 C 4.024879 2.879980 4.873376 1.398300 2.478041 14 C 2.843207 2.987578 5.884652 2.433079 3.831968 15 C 3.720675 3.814939 5.626800 2.923919 5.021893 16 C 1.737434 4.190673 7.170051 2.938070 4.229667 17 C 1.715596 6.278315 9.534986 4.988520 5.865293 18 C 2.543125 6.299274 8.794430 4.084577 5.260347 19 C 8.189818 11.518088 12.267773 7.973493 9.028486 20 C 3.982412 7.579583 9.494217 4.756226 5.943141 21 C 4.703171 8.664358 10.843547 6.081400 6.940768 22 C 6.076481 9.888138 11.639474 6.962826 7.835168 23 C 6.764797 10.159785 11.227513 6.761023 7.865691 24 C 6.291201 9.254641 9.928270 5.596551 6.996549 25 C 4.975423 7.937379 8.991591 4.461714 5.984683 26 C 5.246048 2.374824 3.619987 2.348882 3.001183 27 C 6.417181 3.624638 2.345338 2.637187 3.612160 28 C 7.585797 4.080052 1.338132 4.022623 4.629550 29 C 7.818349 3.615856 2.346953 4.932884 5.117178 30 C 6.893055 2.343497 3.604925 4.785202 4.703489 31 C 5.569077 1.354863 4.063583 3.674889 3.686223 32 H 7.937945 6.962794 6.750990 4.709392 3.118294 33 H 6.803116 3.489854 4.763447 4.164095 2.137322 34 H 4.155320 4.775573 5.736690 0.973682 3.115676 35 H 2.840152 2.258889 6.215946 3.351962 4.126041 36 H 2.453374 7.187441 10.614178 6.052211 6.790017 37 H 4.428949 8.670673 11.367357 6.587795 7.206772 38 H 6.778182 10.749927 12.685369 7.987557 8.689635 39 H 7.116375 9.699382 9.771936 5.778071 7.315189 40 H 4.911493 7.319243 7.985809 3.600238 5.480263 41 H 6.564640 4.511351 2.593063 2.236707 3.702410 42 H 8.854140 4.505729 2.586262 5.975898 6.082621 43 H 7.323765 2.552230 4.506329 5.753573 5.442467 44 H 4.157464 2.306816 6.090334 3.354825 2.077632 45 H 3.481521 3.826028 6.745261 2.735478 2.035654 46 H 4.211268 4.651135 5.515676 2.569161 5.112910 47 H 3.483167 4.396326 6.601534 3.912429 5.936565 48 H 4.615690 3.492192 4.898570 3.310918 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340951 6.321047 0.000000 9 N 8.993316 11.022462 7.623168 0.000000 10 C 1.320533 1.357555 5.615740 9.702980 0.000000 11 C 2.204910 1.317445 5.583157 11.157963 2.082320 12 C 2.418122 3.593573 3.333821 9.964116 3.456342 13 C 3.285340 4.348501 2.954342 9.976364 4.247251 14 C 4.581774 5.849126 2.474951 10.037630 5.682156 15 C 5.693208 6.839942 3.174217 10.358633 6.702279 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929084 7.971741 2.304212 7.761578 7.247748 18 C 5.119832 7.256052 1.376536 6.859498 6.414663 19 C 8.059098 10.156005 6.478417 1.161681 8.859256 20 C 5.473971 7.709482 2.456998 5.391649 6.673742 21 C 6.385308 8.648237 3.727504 4.830126 7.546611 22 C 7.093664 9.338976 4.870023 3.507948 8.134688 23 C 7.006558 9.182986 5.080943 2.591387 7.935504 24 C 6.179688 8.297546 4.239230 3.512034 7.101420 25 C 5.359485 7.519665 2.858686 4.834257 6.427763 26 C 4.036590 4.305300 4.417426 11.320625 4.632353 27 C 4.396475 4.328274 5.191060 11.506952 4.711970 28 C 5.485417 4.904434 6.542946 12.825834 5.567694 29 C 6.184092 5.421991 7.205720 13.902173 6.274225 30 C 5.934275 5.399194 6.674551 13.757641 6.213876 31 C 4.929885 4.865882 5.341760 12.530834 5.446231 32 H 2.098706 2.148565 6.224008 9.357276 1.081327 33 H 3.232983 2.146807 6.088806 12.119032 3.143459 34 H 3.106946 4.826333 1.961943 8.135979 4.195025 35 H 5.080124 6.129908 3.319106 10.934099 6.133264 36 H 6.794883 8.868307 3.346603 7.716490 8.101831 37 H 6.768198 9.004322 4.069460 5.634596 7.966485 38 H 7.929006 10.162296 5.831148 3.484722 8.942205 39 H 6.435938 8.413604 4.879566 3.492872 7.219971 40 H 4.950875 6.986089 2.505175 5.651430 5.987460 41 H 4.163719 4.335486 4.943163 10.708599 4.467761 42 H 7.129589 6.142016 8.281596 14.906474 7.096988 43 H 6.733345 6.106707 7.428068 14.660758 7.000889 44 H 3.250877 3.984206 4.059853 10.900744 4.122419 45 H 2.487658 4.185905 2.716069 9.138246 3.728529 46 H 5.559359 6.814834 2.986332 9.628148 6.538359 47 H 6.593627 7.846257 3.479750 10.549789 7.670555 48 H 6.047746 6.848021 4.177152 11.314934 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511770 1.501186 2.480220 17 C 7.171020 4.752177 4.800035 3.910668 4.681100 18 C 6.593312 4.336875 4.250170 3.666146 4.352802 19 C 10.202793 8.888165 8.893340 8.907451 9.258992 20 C 7.271322 5.300901 5.255677 4.925311 5.481084 21 C 8.272329 6.345574 6.502003 6.139203 6.773106 22 C 9.127261 7.416874 7.563708 7.334291 7.885264 23 C 9.096415 7.600758 7.594314 7.530714 7.930754 24 C 8.191765 6.751614 6.558819 6.582098 6.864917 25 C 7.234105 5.558568 5.305972 5.221482 5.556750 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569425 3.558454 2.528498 3.625196 3.677367 28 C 4.230523 4.694246 3.802969 4.775323 4.685267 29 C 4.586158 5.051946 4.343663 5.125006 5.128702 30 C 4.320988 4.372155 3.842950 4.418888 4.665597 31 C 3.655463 3.097691 2.557468 3.116086 3.629440 32 H 3.125897 4.441733 5.175452 6.581343 7.545499 33 H 1.081481 2.862225 3.513112 4.834739 5.836063 34 H 4.224099 2.612095 1.920589 2.522134 3.114206 35 H 4.919237 2.756660 2.168321 1.093923 2.157348 36 H 8.097515 5.711074 5.859854 4.948265 5.682670 37 H 8.542756 6.506223 6.797161 6.307361 7.053591 38 H 9.975642 8.282301 8.528565 8.268697 8.867392 39 H 8.417521 7.205642 6.898352 7.057239 7.205216 40 H 6.667114 5.065694 4.582032 4.589946 4.777634 41 H 3.818484 3.793145 2.718168 3.868245 3.826076 42 H 5.414349 6.097516 5.427263 6.178234 6.098910 43 H 5.003259 5.053277 4.690700 5.090461 5.379726 44 H 2.758365 1.091994 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178379 2.733829 4.167884 46 H 5.954828 4.192831 2.758014 2.160460 1.092079 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798509 4.234339 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739583 10.265878 6.742933 27 C 4.873268 7.233879 6.554317 10.517461 7.367863 28 C 6.129253 8.526843 7.908905 11.857003 8.750579 29 C 6.570030 8.971563 8.541871 12.893614 9.534155 30 C 5.856054 8.187006 7.939920 12.698227 9.067047 31 C 4.508419 6.820100 6.580717 11.450633 7.731525 32 H 6.688312 7.830228 6.908311 8.609362 6.949225 33 H 5.700578 7.607693 7.159495 11.135437 7.986562 34 H 2.483601 4.219910 3.197896 7.076830 3.786505 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211996 6.608840 2.937748 37 H 4.827948 2.745139 2.728079 4.583871 2.160437 38 H 6.864516 5.076598 4.648538 2.669479 3.407051 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677763 4.596302 2.148630 41 H 4.897256 7.141838 6.286035 9.762352 6.913260 42 H 7.636815 10.040790 9.621040 13.913832 10.607296 43 H 6.494982 8.736937 8.632566 13.583274 9.834333 44 H 3.382131 5.117599 4.973207 9.809831 6.076317 45 H 2.537406 3.880345 3.478098 8.047434 4.408011 46 H 2.758994 4.803007 4.190969 8.565584 5.084138 47 H 2.698368 4.505260 4.412777 9.441868 5.596092 48 H 3.433132 5.713485 5.405731 10.231506 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006036 7.897746 6.689876 27 C 8.695215 9.599929 9.356598 8.136453 7.054973 28 C 10.079029 10.984789 10.719864 9.480504 8.422930 29 C 10.824663 11.830413 11.693706 10.510585 9.371499 30 C 10.292299 11.397813 11.423679 10.334737 9.106938 31 C 8.933775 10.062868 10.147780 9.108600 7.848825 32 H 7.726416 8.140415 7.832502 7.055586 6.582477 33 H 9.019324 9.958286 9.980342 9.054453 8.016782 34 H 5.113315 5.994109 5.829344 4.705891 3.525516 35 H 6.797088 8.064159 8.390533 7.529037 6.155323 36 H 2.933259 4.254302 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258646 9.048285 8.672600 7.399980 6.420439 42 H 11.903663 12.898414 12.733816 11.531288 10.414146 43 H 11.011568 12.169547 12.280099 11.238605 9.978212 44 H 7.040254 8.188963 8.494825 7.714704 6.486234 45 H 5.352216 6.446496 6.739397 6.015286 4.828176 46 H 6.441301 7.424576 7.300429 6.139730 4.911869 47 H 6.796925 7.949373 8.099232 7.128072 5.817968 48 H 7.831939 8.930474 8.926179 7.808725 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725467 2.394184 1.384443 32 H 5.611142 5.560078 6.390681 7.185717 7.225741 33 H 3.025404 3.438827 3.827268 3.878887 3.505787 34 H 3.193729 3.607715 4.993597 5.873769 5.631551 35 H 2.748973 4.031457 4.988177 5.038060 4.081650 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314904 9.137469 10.505998 11.136370 10.479789 38 H 10.029716 10.623284 12.008920 12.824322 12.346049 39 H 8.121705 8.175735 9.467927 10.592333 10.558347 40 H 5.868456 6.119169 7.467278 8.466216 8.293087 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004478 45 H 3.453037 4.474036 5.692961 6.109528 5.407955 46 H 3.322213 3.670067 4.771207 5.480182 5.254125 47 H 4.008765 4.737804 5.665787 5.992546 5.434384 48 H 2.662391 3.192073 3.949802 4.272449 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822232 4.808062 0.000000 35 H 2.807475 7.106732 4.793403 3.518987 0.000000 36 H 7.816813 8.631826 8.543862 5.258362 5.204848 37 H 9.100184 8.215358 9.227722 5.649262 6.812179 38 H 10.996807 8.904226 10.812707 7.019762 8.936639 39 H 9.407903 7.081202 9.301164 4.984536 8.066285 40 H 7.091786 6.215263 7.405708 2.731325 5.606510 41 H 3.368343 5.172694 3.973058 3.164632 4.516600 42 H 3.389504 7.965435 4.643315 6.927122 6.047156 43 H 2.133471 8.032132 4.069594 6.551268 4.550154 44 H 2.775165 5.156291 2.734512 3.611918 2.594814 45 H 4.087952 4.572746 3.812816 2.518246 3.038808 46 H 4.258875 7.272830 6.122208 2.676368 3.059560 47 H 4.440080 8.507062 6.783141 3.933830 2.523645 48 H 3.086974 7.800566 5.644992 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812500 10.093447 7.335953 5.439480 42 H 11.075726 12.220312 13.896831 11.572390 9.489730 43 H 9.680616 11.114275 13.085603 11.515852 9.207506 44 H 6.009830 7.058667 8.999953 8.225981 6.039468 45 H 4.786953 5.462736 7.270672 6.585713 4.512073 46 H 5.816200 6.879731 8.452524 6.364838 4.026445 47 H 5.399149 6.987032 8.883120 7.543831 5.152046 48 H 6.713363 8.115236 9.923417 8.071543 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925578 4.483948 0.000000 45 H 4.548288 7.165859 6.054861 1.776249 0.000000 46 H 3.505809 6.443050 6.090449 4.754891 4.373842 47 H 4.904108 6.914497 6.016786 4.936839 4.823154 48 H 3.546359 5.176245 4.590449 4.427821 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086153954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712000120 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000418 -0.000000701 -0.000000716 2 9 -0.000000300 -0.000000248 -0.000000105 3 9 0.000000600 0.000000906 0.000000535 4 8 -0.000000047 0.000000174 0.000000213 5 7 -0.000000665 0.000000195 0.000000398 6 7 -0.000000575 0.000000371 0.000000378 7 7 -0.000000615 0.000000753 0.000000834 8 7 -0.000000112 -0.000000176 0.000000026 9 7 -0.000000078 0.000000234 0.000000392 10 6 -0.000000793 0.000000524 0.000000632 11 6 -0.000000464 0.000000218 0.000000532 12 6 -0.000000280 0.000000039 0.000000125 13 6 0.000000240 -0.000000127 0.000000064 14 6 0.000000227 -0.000000404 -0.000000394 15 6 0.000000718 -0.000000283 -0.000000428 16 6 0.000000423 -0.000000494 -0.000000223 17 6 -0.000000048 -0.000000771 -0.000000569 18 6 0.000000259 -0.000000461 -0.000000725 19 6 -0.000000188 0.000000188 0.000000285 20 6 -0.000000126 -0.000000307 -0.000000216 21 6 -0.000000252 -0.000000382 -0.000000412 22 6 -0.000000627 -0.000000169 0.000000014 23 6 -0.000000171 0.000000006 0.000000108 24 6 0.000000089 0.000000184 -0.000000295 25 6 -0.000000023 0.000000020 0.000000030 26 6 0.000000362 0.000000009 -0.000000046 27 6 0.000000492 0.000000497 0.000000038 28 6 0.000000599 0.000000491 0.000000409 29 6 0.000000699 0.000000258 0.000000101 30 6 0.000000274 0.000000125 -0.000000193 31 6 0.000000416 -0.000000147 -0.000000074 32 1 -0.000000879 0.000000783 0.000000858 33 1 -0.000000593 0.000000324 0.000000302 34 1 0.000000198 0.000000113 0.000000012 35 1 0.000000164 -0.000000440 -0.000000410 36 1 -0.000000378 -0.000000935 -0.000000563 37 1 -0.000000485 -0.000000676 -0.000000303 38 1 -0.000000500 -0.000000429 -0.000000120 39 1 0.000000221 0.000000412 0.000000327 40 1 0.000000280 0.000000136 0.000000152 41 1 0.000000349 0.000000686 0.000000258 42 1 0.000000537 0.000000504 0.000000190 43 1 0.000000114 -0.000000022 -0.000000151 44 1 -0.000000521 -0.000000219 -0.000000024 45 1 -0.000000460 -0.000000125 0.000000028 46 1 0.000000722 -0.000000005 -0.000000296 47 1 0.000000825 -0.000000450 -0.000000614 48 1 0.000000787 -0.000000179 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000935 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000074 Search for a local minimum. Step number 176 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 DE= -1.18D-11 DEPred=-4.36D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 3.85D-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 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00144 0.00321 0.00376 0.00402 0.00559 Eigenvalues --- 0.00711 0.00807 0.01131 0.01277 0.01461 Eigenvalues --- 0.01654 0.01744 0.01817 0.01940 0.01964 Eigenvalues --- 0.02043 0.02052 0.02100 0.02140 0.02148 Eigenvalues --- 0.02181 0.02190 0.02227 0.02232 0.02284 Eigenvalues --- 0.02291 0.02361 0.02390 0.02494 0.02530 Eigenvalues --- 0.02739 0.03468 0.03587 0.04427 0.04742 Eigenvalues --- 0.04860 0.04998 0.05141 0.05244 0.05514 Eigenvalues --- 0.05649 0.05716 0.06121 0.06811 0.07133 Eigenvalues --- 0.07446 0.07974 0.08424 0.09198 0.11317 Eigenvalues --- 0.11689 0.12107 0.13205 0.13716 0.14180 Eigenvalues --- 0.14700 0.14813 0.15029 0.15289 0.15349 Eigenvalues --- 0.15669 0.15779 0.15890 0.16310 0.16921 Eigenvalues --- 0.17070 0.18606 0.18939 0.19545 0.20204 Eigenvalues --- 0.20609 0.21259 0.21491 0.21974 0.22250 Eigenvalues --- 0.22425 0.22804 0.23079 0.23483 0.23576 Eigenvalues --- 0.24102 0.24856 0.25263 0.25964 0.26748 Eigenvalues --- 0.27675 0.28020 0.29019 0.29453 0.30718 Eigenvalues --- 0.31144 0.31903 0.32614 0.32845 0.33117 Eigenvalues --- 0.33949 0.34064 0.34255 0.34750 0.35024 Eigenvalues --- 0.35111 0.35294 0.35425 0.35555 0.35694 Eigenvalues --- 0.35752 0.36040 0.36137 0.36672 0.36903 Eigenvalues --- 0.37515 0.38464 0.39309 0.39528 0.40685 Eigenvalues --- 0.41094 0.42133 0.43601 0.43960 0.44852 Eigenvalues --- 0.45278 0.45870 0.46336 0.46837 0.47167 Eigenvalues --- 0.47854 0.48121 0.49449 0.50262 0.51619 Eigenvalues --- 0.52094 0.53194 0.54331 0.55567 0.56722 Eigenvalues --- 0.59087 0.64717 1.25996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.64118150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44237513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 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0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.932750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932652 6.655188 2 9 0 -2.048454 10.786325 2.831785 3 9 0 2.369584 9.510061 -0.033305 4 8 0 1.063259 8.401864 4.432471 5 7 0 1.116161 11.122831 5.115052 6 7 0 2.082064 10.826788 6.007281 7 7 0 2.796599 12.409257 4.554802 8 7 0 -0.504009 7.371630 6.474173 9 7 0 3.790338 4.335408 11.992562 10 6 0 3.063913 11.625415 5.630484 11 6 0 1.562598 12.059146 4.254262 12 6 0 -0.124545 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305737 4.350766 15 6 0 -1.345550 7.084255 3.427064 16 6 0 -1.491309 7.859257 5.778578 17 6 0 -2.204455 7.262020 8.025257 18 6 0 -0.879870 7.033826 7.754589 19 6 0 3.001857 4.798003 11.275760 20 6 0 0.115777 6.469315 8.673838 21 6 0 -0.119567 6.404961 10.053563 22 6 0 0.820878 5.856418 10.908801 23 6 0 2.028330 5.364751 10.395355 24 6 0 2.278110 5.434446 9.019404 25 6 0 1.328996 5.981833 8.171420 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163761 9.344266 1.971468 28 6 0 1.277956 9.821955 0.674979 29 6 0 0.301311 10.612546 0.089009 30 6 0 -0.827806 10.929824 0.836439 31 6 0 -0.939403 10.449647 2.130139 32 1 0 4.007948 11.647163 6.157356 33 1 0 0.960231 12.445484 3.443399 34 1 0 0.944307 8.018627 5.319621 35 1 0 -2.230678 8.930542 4.106712 36 1 0 -2.751816 7.052555 8.932893 37 1 0 -1.038886 6.806136 10.468496 38 1 0 0.634307 5.812741 11.976570 39 1 0 3.215037 5.056887 8.623787 40 1 0 1.516977 6.032240 7.104694 41 1 0 1.949470 8.739795 2.406812 42 1 0 0.429795 10.968732 -0.926752 43 1 0 -1.624429 11.544376 0.431902 44 1 0 -0.941870 11.060915 4.837146 45 1 0 -0.279912 10.058415 6.145530 46 1 0 -0.449793 6.490515 3.621300 47 1 0 -2.227588 6.459938 3.592030 48 1 0 -1.333198 7.398124 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862880 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234455 4.783068 0.000000 5 N 5.422772 3.916801 5.538743 2.805776 0.000000 6 N 5.875158 5.210239 6.189113 3.065656 1.347844 7 N 7.611281 5.392331 5.444116 4.367909 2.189211 8 N 2.554530 5.226130 7.428168 2.772410 4.306236 9 N 9.348537 12.634305 13.168791 9.007108 10.025990 10 C 7.164595 5.888386 6.085665 3.978584 2.076536 11 C 6.596576 4.084508 5.052949 3.695512 1.347943 12 C 4.077572 3.013877 5.791304 2.418210 1.439193 13 C 4.024878 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720677 3.814939 5.626802 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938069 4.229667 17 C 1.715597 6.278313 9.534985 4.988518 5.865291 18 C 2.543125 6.299273 8.794429 4.084574 5.260347 19 C 8.189819 11.518088 12.267770 7.973492 9.028489 20 C 3.982412 7.579582 9.494216 4.756224 5.943143 21 C 4.703171 8.664355 10.843543 6.081396 6.940765 22 C 6.076482 9.888136 11.639470 6.962822 7.835166 23 C 6.764797 10.159785 11.227511 6.761021 7.865694 24 C 6.291201 9.254642 9.928270 5.596552 6.996558 25 C 4.975423 7.937381 8.991592 4.461716 5.984693 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629547 29 C 7.818349 3.615856 2.346953 4.932884 5.117175 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937945 6.962792 6.750980 4.709394 3.118294 33 H 6.803112 3.489851 4.763450 4.164102 2.137322 34 H 4.155319 4.775574 5.736690 0.973682 3.115680 35 H 2.840152 2.258888 6.215947 3.351961 4.126040 36 H 2.453374 7.187439 10.614178 6.052209 6.790015 37 H 4.428949 8.670668 11.367352 6.587788 7.206764 38 H 6.778183 10.749923 12.685364 7.987552 8.689631 39 H 7.116375 9.699386 9.771939 5.778075 7.315202 40 H 4.911493 7.319247 7.985812 3.600243 5.480278 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157459 2.306816 6.090334 3.354826 2.077632 45 H 3.481519 3.826029 6.745259 2.735479 2.035653 46 H 4.211271 4.651133 5.515676 2.569159 5.112910 47 H 3.483169 4.396327 6.601537 3.912428 5.936566 48 H 4.615690 3.492191 4.898575 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340953 6.321050 0.000000 9 N 8.993320 11.022469 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702986 0.000000 11 C 2.204910 1.317445 5.583159 11.157968 2.082320 12 C 2.418122 3.593573 3.333820 9.964116 3.456342 13 C 3.285339 4.348503 2.954340 9.976363 4.247251 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693208 6.839944 3.174216 10.358632 6.702280 16 C 4.650542 6.370737 1.302456 8.884081 5.912354 17 C 5.929084 7.971740 2.304212 7.761579 7.247748 18 C 5.119834 7.256054 1.376535 6.859499 6.414666 19 C 8.059102 10.156012 6.478417 1.161681 8.859263 20 C 5.473974 7.709487 2.456998 5.391650 6.673746 21 C 6.385306 8.648235 3.727503 4.830126 7.546609 22 C 7.093664 9.338976 4.870023 3.507949 8.134688 23 C 7.006563 9.182993 5.080943 2.591387 7.935511 24 C 6.179699 8.297559 4.239231 3.512034 7.101434 25 C 5.359496 7.519678 2.858688 4.834257 6.427776 26 C 4.036586 4.305300 4.417425 11.320623 4.632350 27 C 4.396469 4.328273 5.191059 11.506950 4.711966 28 C 5.485410 4.904431 6.542945 12.825831 5.567687 29 C 6.184087 5.421987 7.205719 13.902171 6.274219 30 C 5.934271 5.399191 6.674551 13.757640 6.213871 31 C 4.929882 4.865879 5.341759 12.530833 5.446227 32 H 2.098706 2.148565 6.224011 9.357283 1.081327 33 H 3.232983 2.146807 6.088807 12.119036 3.143459 34 H 3.106949 4.826340 1.961941 8.135978 4.195031 35 H 5.080124 6.129907 3.319105 10.934099 6.133263 36 H 6.794883 8.868306 3.346603 7.716491 8.101831 37 H 6.768191 9.004314 4.069459 5.634597 7.966478 38 H 7.929003 10.162292 5.831148 3.484723 8.942202 39 H 6.435953 8.413624 4.879568 3.492871 7.219990 40 H 4.950892 6.986109 2.505177 5.651430 5.987479 41 H 4.163712 4.335486 4.943163 10.708596 4.467756 42 H 7.129583 6.142012 8.281595 14.906472 7.096982 43 H 6.733341 6.106703 7.428067 14.660757 7.000884 44 H 3.250878 3.984206 4.059852 10.900743 4.122419 45 H 2.487658 4.185904 2.716070 9.138246 3.728529 46 H 5.559358 6.814836 2.986333 9.628147 6.538359 47 H 6.593627 7.846259 3.479748 10.549786 7.670556 48 H 6.047746 6.848024 4.177152 11.314934 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171018 4.752175 4.800034 3.910667 4.681101 18 C 6.593313 4.336873 4.250168 3.666145 4.352801 19 C 10.202798 8.888165 8.893340 8.907451 9.258991 20 C 7.271325 5.300900 5.255675 4.925311 5.481083 21 C 8.272326 6.345570 6.501999 6.139202 6.773106 22 C 9.127259 7.416870 7.563705 7.334290 7.885264 23 C 9.096420 7.600759 7.594313 7.530713 7.930753 24 C 8.191776 6.751619 6.558821 6.582098 6.864915 25 C 7.234115 5.558573 5.305974 5.221482 5.556748 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569425 3.558453 2.528498 3.625198 3.677370 28 C 4.230522 4.694245 3.802969 4.775324 4.685269 29 C 4.586156 5.051946 4.343663 5.125007 5.128703 30 C 4.320985 4.372155 3.842951 4.418888 4.665597 31 C 3.655461 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175451 6.581344 7.545500 33 H 1.081481 2.862226 3.513115 4.834740 5.836066 34 H 4.224105 2.612097 1.920590 2.522133 3.114205 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682671 37 H 8.542747 6.506215 6.797155 6.307359 7.053592 38 H 9.975638 8.282295 8.528561 8.268696 8.867392 39 H 8.417537 7.205649 6.898355 7.057240 7.205214 40 H 6.667131 5.065703 4.582037 4.589947 4.777631 41 H 3.818485 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097515 5.427263 6.178235 6.098912 43 H 5.003256 5.053277 4.690700 5.090460 5.379726 44 H 2.758365 1.091994 2.186480 2.829827 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167886 46 H 5.954830 4.192831 2.758012 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265877 6.742932 27 C 4.873268 7.233878 6.554316 10.517459 7.367862 28 C 6.129253 8.526842 7.908903 11.857001 8.750578 29 C 6.570030 8.971562 8.541870 12.893613 9.534154 30 C 5.856054 8.187005 7.939919 12.698227 9.067046 31 C 4.508418 6.820098 6.580716 11.450633 7.731524 32 H 6.688313 7.830229 6.908314 8.609371 6.949230 33 H 5.700578 7.607690 7.159495 11.135442 7.986564 34 H 2.483600 4.219908 3.197894 7.076829 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728079 4.583872 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762350 6.913258 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494981 8.736936 8.632565 13.583274 9.834332 44 H 3.382128 5.117594 4.973204 9.809831 6.076316 45 H 2.537407 3.880343 3.478097 8.047434 4.408011 46 H 2.758996 4.803009 4.190970 8.565584 5.084138 47 H 2.698368 4.505260 4.412775 9.441865 5.596089 48 H 3.433132 5.713485 5.405731 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050687 9.006035 7.897747 6.689878 27 C 8.695212 9.599926 9.356597 8.136454 7.054975 28 C 10.079025 10.984785 10.719862 9.480505 8.422931 29 C 10.824659 11.830410 11.693705 10.510586 9.371500 30 C 10.292296 11.397810 11.423679 10.334738 9.106940 31 C 8.933771 10.062865 10.147779 9.108601 7.848827 32 H 7.726415 8.140416 7.832511 7.055602 6.582492 33 H 9.019321 9.958284 9.980346 9.054463 8.016792 34 H 5.113311 5.994106 5.829343 4.705892 3.525517 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284497 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048281 8.672599 7.399981 6.420440 42 H 11.903660 12.898411 12.733814 11.531289 10.414147 43 H 11.011565 12.169544 12.280099 11.238606 9.978214 44 H 7.040248 8.188959 8.494825 7.714707 6.486238 45 H 5.352211 6.446493 6.739398 6.015291 4.828182 46 H 6.441302 7.424577 7.300429 6.139728 4.911867 47 H 6.796924 7.949371 8.099229 7.128067 5.817962 48 H 7.831939 8.930474 8.926179 7.808724 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390674 7.185710 7.225736 33 H 3.025407 3.438831 3.827271 3.878888 3.505787 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309339 9.596967 10.010465 9.180828 37 H 8.314898 9.137463 10.505993 11.136365 10.479784 38 H 10.029712 10.623280 12.008915 12.824318 12.346046 39 H 8.121708 8.175739 9.467930 10.592336 10.558350 40 H 5.868461 6.119174 7.467282 8.466220 8.293091 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670067 4.771207 5.480180 5.254123 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662393 3.192078 3.949806 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822237 4.808069 0.000000 35 H 2.807475 7.106731 4.793402 3.518987 0.000000 36 H 7.816811 8.631827 8.543858 5.258360 5.204848 37 H 9.100179 8.215351 9.227713 5.649256 6.812177 38 H 10.996803 8.904223 10.812702 7.019758 8.936638 39 H 9.407906 7.081224 9.301179 4.984539 8.066287 40 H 7.091790 6.215283 7.405724 2.731331 5.606512 41 H 3.368342 5.172688 3.973064 3.164632 4.516601 42 H 3.389504 7.965428 4.643316 6.927122 6.047156 43 H 2.133472 8.032127 4.069592 6.551268 4.550154 44 H 2.775166 5.156291 2.734511 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518248 3.038810 46 H 4.258874 7.272830 6.122211 2.676366 3.059560 47 H 4.440081 8.507062 6.783144 3.933828 2.523646 48 H 3.086975 7.800567 5.644996 3.769889 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812494 10.093442 7.335956 5.439485 42 H 11.075725 12.220307 13.896827 11.572393 9.489733 43 H 9.680615 11.114270 13.085599 11.515856 9.207510 44 H 6.009825 7.058658 8.999947 8.225987 6.039476 45 H 4.786951 5.462728 7.270666 6.585720 4.512083 46 H 5.816203 6.879733 8.452525 6.364836 4.026441 47 H 5.399150 6.987033 8.883120 7.543825 5.152038 48 H 6.713363 8.115236 9.923417 8.071543 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505810 6.443049 6.090447 4.754889 4.373843 47 H 4.904111 6.914499 6.016787 4.936838 4.823156 48 H 3.546364 5.176247 4.590449 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086581663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712427818 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000510 -0.000000726 -0.000000640 2 9 -0.000000208 -0.000000270 -0.000000194 3 9 0.000000629 0.000000875 0.000000508 4 8 0.000000250 0.000000239 0.000000182 5 7 -0.000000696 0.000000244 0.000000174 6 7 -0.000000429 0.000000314 0.000000678 7 7 -0.000000863 0.000000362 0.000000863 8 7 -0.000000163 -0.000000399 0.000000241 9 7 -0.000000062 0.000000213 0.000000452 10 6 -0.000000671 0.000000779 0.000000535 11 6 -0.000000295 0.000000537 0.000000456 12 6 -0.000000345 -0.000000179 0.000000039 13 6 0.000000133 -0.000000117 0.000000004 14 6 0.000000284 -0.000000305 -0.000000411 15 6 0.000000754 -0.000000228 -0.000000390 16 6 0.000000546 -0.000000560 -0.000000269 17 6 0.000000139 -0.000000908 -0.000000389 18 6 0.000000262 -0.000000353 -0.000000732 19 6 -0.000000140 0.000000136 0.000000264 20 6 -0.000000116 -0.000000307 -0.000000206 21 6 -0.000000379 -0.000000386 -0.000000600 22 6 -0.000000674 -0.000000166 -0.000000008 23 6 -0.000000107 0.000000011 0.000000036 24 6 0.000000015 0.000000274 -0.000000277 25 6 -0.000000223 0.000000186 0.000000017 26 6 0.000000317 0.000000069 0.000000061 27 6 0.000000497 0.000000439 0.000000105 28 6 0.000000576 0.000000554 0.000000249 29 6 0.000000580 0.000000319 0.000000166 30 6 0.000000314 0.000000108 -0.000000158 31 6 0.000000213 -0.000000049 -0.000000153 32 1 -0.000000942 0.000000748 0.000000844 33 1 -0.000000559 0.000000255 0.000000385 34 1 0.000000088 0.000000199 -0.000000001 35 1 0.000000064 -0.000000416 -0.000000453 36 1 -0.000000325 -0.000000924 -0.000000681 37 1 -0.000000472 -0.000000701 -0.000000331 38 1 -0.000000534 -0.000000430 -0.000000025 39 1 0.000000280 0.000000398 0.000000291 40 1 0.000000292 0.000000127 0.000000222 41 1 0.000000447 0.000000610 0.000000301 42 1 0.000000561 0.000000475 0.000000231 43 1 0.000000183 -0.000000061 -0.000000125 44 1 -0.000000520 -0.000000157 -0.000000063 45 1 -0.000000490 -0.000000222 0.000000063 46 1 0.000000756 -0.000000019 -0.000000277 47 1 0.000000750 -0.000000447 -0.000000591 48 1 0.000000793 -0.000000138 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000942 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000082 Search for a local minimum. Step number 177 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 DE= -4.55D-13 DEPred=-3.93D-12 R= 1.16D-01 Trust test= 1.16D-01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00007 0.00085 0.00125 0.00299 Eigenvalues --- 0.00383 0.00473 0.00708 0.01034 0.01215 Eigenvalues --- 0.01361 0.01494 0.01675 0.01740 0.01799 Eigenvalues --- 0.01908 0.01975 0.02045 0.02058 0.02086 Eigenvalues --- 0.02135 0.02149 0.02175 0.02208 0.02236 Eigenvalues --- 0.02249 0.02270 0.02323 0.02392 0.02470 Eigenvalues --- 0.02569 0.02863 0.03245 0.03418 0.03756 Eigenvalues --- 0.04430 0.04489 0.04837 0.05011 0.05195 Eigenvalues --- 0.05489 0.05605 0.05663 0.05751 0.06396 Eigenvalues --- 0.06842 0.07656 0.08324 0.08735 0.10190 Eigenvalues --- 0.10761 0.11610 0.12222 0.12717 0.13487 Eigenvalues --- 0.14002 0.14718 0.14967 0.15150 0.15284 Eigenvalues --- 0.15613 0.15746 0.15871 0.15936 0.16364 Eigenvalues --- 0.16773 0.17225 0.17897 0.19287 0.19501 Eigenvalues --- 0.19960 0.20830 0.21418 0.21711 0.22018 Eigenvalues --- 0.22085 0.22320 0.23264 0.23413 0.23795 Eigenvalues --- 0.24072 0.24417 0.24819 0.25068 0.25834 Eigenvalues --- 0.26686 0.27183 0.27794 0.28193 0.30157 Eigenvalues --- 0.30308 0.31215 0.32351 0.32796 0.33212 Eigenvalues --- 0.33456 0.34048 0.34203 0.34290 0.34598 Eigenvalues --- 0.35048 0.35173 0.35330 0.35395 0.35610 Eigenvalues --- 0.35854 0.36091 0.36591 0.36676 0.37039 Eigenvalues --- 0.37830 0.38493 0.39372 0.40456 0.40785 Eigenvalues --- 0.42386 0.42933 0.43692 0.44157 0.44518 Eigenvalues --- 0.45311 0.45830 0.46451 0.47030 0.47730 Eigenvalues --- 0.48709 0.49006 0.49773 0.50663 0.51184 Eigenvalues --- 0.52962 0.53961 0.55385 0.55679 0.60189 Eigenvalues --- 0.65818 1.18676 1.90637 Eigenvalue 1 is 6.04D-08 Eigenvector: D6 D5 D7 D105 D75 1 -0.28437 -0.27876 -0.25715 0.18964 -0.17725 D43 D76 D102 D73 D44 1 0.17712 -0.15919 -0.15759 -0.14791 0.14532 Eigenvalue 2 is 6.89D-05 Eigenvector: D13 D65 D63 D17 D67 1 0.25697 0.22785 0.22006 -0.21578 0.21010 D66 D61 D64 D60 D62 1 0.20074 0.19523 0.19296 0.19156 0.18646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.72773040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00029365 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00005 0.00005 3.28332 R2 3.24201 0.00000 0.00000 0.00002 0.00002 3.24203 R3 2.56032 0.00000 0.00000 0.00003 0.00003 2.56035 R4 2.52870 -0.00000 0.00000 -0.00001 -0.00001 2.52869 R5 2.64240 -0.00000 0.00000 -0.00002 -0.00002 2.64239 R6 1.83999 -0.00000 0.00000 0.00002 0.00002 1.84002 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 0.00007 0.00007 2.54731 R9 2.71968 0.00000 0.00000 -0.00002 -0.00002 2.71966 R10 2.49545 -0.00000 0.00000 -0.00002 -0.00002 2.49542 R11 2.56541 -0.00000 0.00000 0.00002 0.00002 2.56543 R12 2.48961 -0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46128 -0.00000 0.00000 -0.00003 -0.00003 2.46126 R14 2.60127 -0.00000 0.00000 -0.00008 -0.00008 2.60120 R15 2.19526 0.00000 0.00000 -0.00001 -0.00001 2.19524 R16 2.04341 -0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04370 0.00000 0.00000 0.00001 0.00001 2.04372 R18 2.93210 -0.00000 0.00000 -0.00003 -0.00003 2.93207 R19 2.06357 0.00000 0.00000 -0.00002 -0.00002 2.06355 R20 2.06302 0.00000 0.00000 -0.00006 -0.00006 2.06297 R21 2.95279 -0.00000 0.00000 -0.00002 -0.00002 2.95277 R22 2.87474 0.00000 0.00000 -0.00002 -0.00002 2.87472 R23 2.89423 -0.00000 0.00000 0.00002 0.00002 2.89425 R24 2.83683 0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06722 0.00000 0.00000 0.00004 0.00004 2.06725 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00003 0.00003 2.06578 R28 2.06536 0.00000 0.00000 0.00003 0.00003 2.06539 R29 2.59096 -0.00000 0.00000 0.00005 0.00005 2.59101 R30 2.04168 -0.00000 0.00000 0.00005 0.00005 2.04173 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 0.00000 0.00000 0.00009 0.00009 2.70185 R33 2.64775 -0.00000 0.00000 0.00001 0.00001 2.64776 R34 2.64694 -0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 0.00000 0.00000 0.00004 0.00004 2.61632 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00003 0.00003 2.64788 R38 2.05002 0.00000 0.00000 0.00002 0.00002 2.05004 R39 2.64595 0.00000 0.00000 0.00003 0.00003 2.64598 R40 2.61816 -0.00000 0.00000 0.00001 0.00001 2.61817 R41 2.05007 0.00000 0.00000 0.00001 0.00001 2.05008 R42 2.04910 -0.00000 0.00000 -0.00004 -0.00004 2.04906 R43 2.63422 -0.00000 0.00000 0.00001 0.00001 2.63422 R44 2.63652 0.00000 0.00000 0.00001 0.00001 2.63653 R45 2.61992 -0.00000 0.00000 -0.00003 -0.00003 2.61989 R46 2.04601 -0.00000 0.00000 -0.00002 -0.00002 2.04600 R47 2.62000 -0.00000 0.00000 -0.00002 -0.00002 2.61998 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00004 0.00004 2.61625 R51 2.04923 0.00000 0.00000 0.00002 0.00002 2.04924 A1 1.56256 -0.00000 0.00000 -0.00006 -0.00006 1.56249 A2 1.86337 -0.00000 0.00000 0.00005 0.00005 1.86342 A3 1.91554 -0.00000 0.00000 -0.00003 -0.00003 1.91550 A4 2.10022 0.00000 0.00000 -0.00005 -0.00005 2.10017 A5 2.26390 0.00000 0.00000 0.00007 0.00007 2.26398 A6 1.78351 -0.00000 0.00000 0.00002 0.00002 1.78353 A7 1.78416 0.00000 0.00000 -0.00003 -0.00003 1.78414 A8 1.96240 0.00000 0.00000 -0.00001 -0.00001 1.96239 A9 2.01405 0.00000 0.00000 0.00003 0.00003 2.01407 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00002 -0.00002 2.14880 A12 1.92745 -0.00000 0.00000 0.00002 0.00002 1.92746 A13 2.14417 -0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 0.00002 0.00002 1.95211 A16 1.91235 0.00000 0.00000 0.00005 0.00005 1.91240 A17 1.85490 0.00000 0.00000 -0.00002 -0.00002 1.85488 A18 1.92671 0.00000 0.00000 -0.00007 -0.00007 1.92663 A19 1.91590 0.00000 0.00000 0.00005 0.00005 1.91595 A20 1.89999 -0.00000 0.00000 -0.00001 -0.00001 1.89998 A21 1.92009 -0.00000 0.00000 0.00013 0.00013 1.92022 A22 1.92681 -0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86848 0.00000 0.00000 -0.00004 -0.00004 1.86844 A24 1.91610 0.00000 0.00000 -0.00009 -0.00009 1.91602 A25 1.90543 -0.00000 0.00000 -0.00004 -0.00004 1.90540 A26 1.92634 -0.00000 0.00000 0.00002 0.00002 1.92636 A27 1.93710 -0.00000 0.00000 -0.00001 -0.00001 1.93708 A28 1.92198 0.00000 0.00000 -0.00003 -0.00003 1.92195 A29 1.88710 0.00000 0.00000 0.00006 0.00006 1.88716 A30 1.91513 -0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 0.00000 0.00000 -0.00001 -0.00001 1.90900 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00001 -0.00001 1.91513 A34 1.93201 -0.00000 0.00000 0.00003 0.00003 1.93204 A35 1.92707 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A36 1.90126 0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 0.00000 0.00000 0.00002 0.00002 1.89361 A38 1.89407 0.00000 0.00000 -0.00002 -0.00002 1.89405 A39 1.98236 0.00000 0.00000 0.00005 0.00005 1.98241 A40 2.14003 -0.00000 0.00000 -0.00009 -0.00009 2.13994 A41 2.16074 0.00000 0.00000 0.00004 0.00004 2.16078 A42 1.92787 0.00000 0.00000 0.00003 0.00003 1.92790 A43 2.11160 -0.00000 0.00000 -0.00004 -0.00004 2.11155 A44 2.24339 0.00000 0.00000 0.00002 0.00002 2.24341 A45 1.98950 0.00000 0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 0.00000 0.00000 -0.00001 -0.00001 2.08477 A47 2.20883 -0.00000 0.00000 0.00002 0.00002 2.20885 A48 2.11808 -0.00000 0.00000 0.00001 0.00001 2.11809 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09057 A50 2.07454 0.00000 0.00000 -0.00001 -0.00001 2.07453 A51 2.10877 0.00000 0.00000 0.00001 0.00001 2.10879 A52 2.09636 0.00000 0.00000 0.00002 0.00002 2.09638 A53 2.07784 -0.00000 0.00000 -0.00003 -0.00003 2.07781 A54 2.09212 -0.00000 0.00000 -0.00001 -0.00001 2.09211 A55 2.10267 0.00000 0.00000 0.00004 0.00004 2.10271 A56 2.08835 0.00000 0.00000 -0.00003 -0.00003 2.08832 A57 2.09466 0.00000 0.00000 0.00004 0.00004 2.09470 A58 2.09832 0.00000 0.00000 -0.00003 -0.00003 2.09829 A59 2.09020 -0.00000 0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 -0.00000 0.00000 -0.00001 -0.00001 2.09315 A61 2.08876 -0.00000 0.00000 -0.00005 -0.00005 2.08871 A62 2.10127 0.00000 0.00000 0.00006 0.00006 2.10133 A63 2.10752 0.00000 0.00000 0.00003 0.00003 2.10754 A64 2.07927 0.00000 0.00000 0.00001 0.00001 2.07927 A65 2.09638 -0.00000 0.00000 -0.00003 -0.00003 2.09635 A66 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00001 -0.00001 2.13778 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00002 -0.00002 2.08492 A71 2.10436 0.00000 0.00000 0.00002 0.00002 2.10438 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13375 0.00000 0.00000 0.00001 0.00001 2.13376 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A77 2.12332 -0.00000 0.00000 -0.00001 -0.00001 2.12331 A78 2.08119 -0.00000 0.00000 -0.00001 -0.00001 2.08118 A79 2.12376 0.00000 0.00000 0.00002 0.00002 2.12379 A80 2.07824 -0.00000 0.00000 -0.00002 -0.00002 2.07822 A81 2.08444 0.00000 0.00000 -0.00001 -0.00001 2.08443 A82 2.05299 -0.00000 0.00000 0.00003 0.00003 2.05302 A83 2.14572 -0.00000 0.00000 -0.00001 -0.00001 2.14571 A84 3.13963 0.00000 0.00000 0.00013 0.00013 3.13976 A85 3.14457 0.00000 0.00000 -0.00005 -0.00005 3.14451 D1 -0.00055 -0.00000 0.00000 0.00002 0.00002 -0.00053 D2 3.13027 -0.00000 0.00000 -0.00012 -0.00012 3.13015 D3 0.00785 0.00000 0.00000 -0.00002 -0.00002 0.00782 D4 -3.10852 0.00000 0.00000 -0.00006 -0.00006 -3.10858 D5 1.17169 0.00000 0.00000 0.00028 0.00028 1.17197 D6 -0.94570 -0.00000 0.00000 0.00029 0.00029 -0.94540 D7 -3.04305 0.00000 0.00000 0.00028 0.00028 -3.04277 D8 0.00975 -0.00000 0.00000 0.00007 0.00007 0.00982 D9 3.06965 -0.00000 0.00000 -0.00001 -0.00001 3.06964 D10 -0.01215 0.00000 0.00000 -0.00010 -0.00010 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0.00004 0.00004 0.00189 D121 3.13380 0.00000 0.00000 0.00006 0.00006 3.13386 D122 0.00103 0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 0.00000 0.00000 -0.00007 -0.00007 -3.14069 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001015 0.000006 NO RMS Displacement 0.000294 0.000004 NO Predicted change in Energy=-1.933788D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989699 7.932679 6.655301 2 9 0 -2.048445 10.786152 2.831594 3 9 0 2.369991 9.509901 -0.032919 4 8 0 1.063124 8.401820 4.432659 5 7 0 1.116024 11.123060 5.114904 6 7 0 2.081846 10.827194 6.007278 7 7 0 2.796575 12.409373 4.554551 8 7 0 -0.504036 7.371784 6.474295 9 7 0 3.790780 4.335330 11.992162 10 6 0 3.063731 11.625737 5.630436 11 6 0 1.562618 12.059169 4.253914 12 6 0 -0.124640 10.393685 5.118132 13 6 0 -0.076298 9.167933 4.168071 14 6 0 -1.366684 8.305963 4.350954 15 6 0 -1.345897 7.084495 3.427215 16 6 0 -1.491341 7.859442 5.778759 17 6 0 -2.204513 7.261940 8.025303 18 6 0 -0.879891 7.033822 7.754627 19 6 0 3.002103 4.797876 11.275555 20 6 0 0.115776 6.469251 8.673815 21 6 0 -0.119577 6.404680 10.053531 22 6 0 0.820918 5.856106 10.908731 23 6 0 2.028432 5.364607 10.395224 24 6 0 2.278198 5.434485 9.019261 25 6 0 1.329013 5.981880 8.171349 26 6 0 0.036674 9.653902 2.730977 27 6 0 1.163935 9.344165 1.971699 28 6 0 1.278254 9.821763 0.675203 29 6 0 0.301668 10.612285 0.089066 30 6 0 -0.827538 10.929611 0.836345 31 6 0 -0.939280 10.449508 2.130080 32 1 0 4.007687 11.647630 6.157454 33 1 0 0.960320 12.445390 3.442934 34 1 0 0.944046 8.018432 5.319741 35 1 0 -2.230804 8.930856 4.106999 36 1 0 -2.751902 7.052395 8.932936 37 1 0 -1.038908 6.805750 10.468535 38 1 0 0.634366 5.812254 11.976506 39 1 0 3.215188 5.057064 8.623645 40 1 0 1.517000 6.032412 7.104650 41 1 0 1.949553 8.739673 2.407154 42 1 0 0.430251 10.968399 -0.926706 43 1 0 -1.624160 11.544092 0.431674 44 1 0 -0.942006 11.060965 4.836912 45 1 0 -0.280022 10.058805 6.145490 46 1 0 -0.450324 6.490517 3.621560 47 1 0 -2.228125 6.460382 3.592030 48 1 0 -1.333341 7.398400 2.380381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863024 0.000000 3 F 8.714711 5.418194 0.000000 4 O 4.646031 4.234420 4.783004 0.000000 5 N 5.422943 3.916743 5.538483 2.805958 0.000000 6 N 5.875264 5.210179 6.188883 3.065887 1.347843 7 N 7.611498 5.392370 5.443693 4.368088 2.189258 8 N 2.554581 5.226125 7.428015 2.772227 4.306345 9 N 9.348685 12.634305 13.168045 9.006805 10.026180 10 C 7.164707 5.888358 6.085362 3.978786 2.076540 11 C 6.596830 4.084525 5.052480 3.695625 1.347980 12 C 4.077744 3.013853 5.791164 2.418302 1.439182 13 C 4.024931 2.879960 4.873355 1.398291 2.478032 14 C 2.843156 2.987405 5.884772 2.433070 3.831904 15 C 3.720489 3.814526 5.626984 2.923978 5.021887 16 C 1.737459 4.190678 7.170042 2.937933 4.229687 17 C 1.715608 6.278459 9.534902 4.988373 5.865546 18 C 2.543177 6.299346 8.794235 4.084385 5.260578 19 C 8.189959 11.518159 12.267206 7.973285 9.028780 20 C 3.982461 7.579646 9.493906 4.756017 5.943423 21 C 4.703227 8.664537 10.843284 6.081246 6.941171 22 C 6.076563 9.888313 11.639138 6.962674 7.835580 23 C 6.764884 10.159851 11.227034 6.760818 7.866006 24 C 6.291265 9.254589 9.927709 5.596285 6.996752 25 C 4.975469 7.937333 8.991139 4.461459 5.984894 26 C 5.246128 2.374834 3.619975 2.348836 3.001088 27 C 6.417250 3.624656 2.345321 2.637139 3.611994 28 C 7.585884 4.080073 1.338127 4.022561 4.629323 29 C 7.818493 3.615898 2.346932 4.932826 5.116943 30 C 6.893242 2.343547 3.604911 4.785165 4.703289 31 C 5.569226 1.354880 4.063581 3.674849 3.686071 32 H 7.938018 6.962775 6.750752 4.709634 3.118301 33 H 6.803419 3.489911 4.762964 4.164203 2.137354 34 H 4.155168 4.775579 5.736616 0.973694 3.116128 35 H 2.840092 2.258769 6.216231 3.351999 4.125880 36 H 2.453379 7.187640 10.614126 6.052096 6.790326 37 H 4.429031 8.670966 11.367214 6.587699 7.207237 38 H 6.778294 10.750189 12.685081 7.987447 8.690123 39 H 7.116471 9.699286 9.771295 5.777814 7.315331 40 H 4.911544 7.319116 7.985325 3.599949 5.480380 41 H 6.564617 4.511343 2.593063 2.236643 3.702325 42 H 8.854292 4.505771 2.586245 5.975839 6.082373 43 H 7.323970 2.552275 4.506331 5.753542 5.442290 44 H 4.157614 2.306736 6.090187 3.354850 2.077648 45 H 3.481762 3.825998 6.745117 2.735586 2.035605 46 H 4.210919 4.650863 5.515983 2.569336 5.113118 47 H 3.482999 4.395774 6.601703 3.912564 5.936585 48 H 4.615617 3.491681 4.898685 3.310852 5.229732 6 7 8 9 10 6 N 0.000000 7 N 2.263745 0.000000 8 N 4.341055 6.321136 0.000000 9 N 8.993531 11.022553 7.623146 0.000000 10 C 1.320521 1.357566 5.615797 9.703102 0.000000 11 C 2.204914 1.317451 5.583255 11.158086 2.082310 12 C 2.418077 3.593622 3.333918 9.964260 3.456315 13 C 3.285334 4.348529 2.954282 9.976209 4.247245 14 C 4.581744 5.849115 2.474960 10.037601 5.682125 15 C 5.693325 6.839977 3.174265 10.358652 6.702378 16 C 4.650531 6.370775 1.302440 8.884061 5.912330 17 C 5.929278 7.972018 2.304195 7.761737 7.247931 18 C 5.120038 7.256269 1.376494 6.859572 6.414828 19 C 8.059423 10.156231 6.478435 1.161674 8.859506 20 C 5.474260 7.709739 2.456954 5.391725 6.673975 21 C 6.385692 8.648645 3.727470 4.830258 7.546963 22 C 7.094075 9.339386 4.870011 3.508086 8.135062 23 C 7.006910 9.183258 5.080929 2.591427 7.935792 24 C 6.179960 8.297675 4.239199 3.512006 7.101605 25 C 5.359761 7.519816 2.858653 4.834256 6.427955 26 C 4.036520 4.305241 4.417336 11.320338 4.632285 27 C 4.396344 4.328064 5.190932 11.506451 4.711810 28 C 5.485224 4.904117 6.542814 12.825260 5.567457 29 C 6.183887 5.421683 7.205633 13.901718 6.273982 30 C 5.934102 5.398977 6.674524 13.757386 6.213685 31 C 4.929758 4.865773 5.341725 12.530655 5.446109 32 H 2.098698 2.148568 6.224058 9.357382 1.081333 33 H 3.232992 2.146816 6.088922 12.119153 3.143458 34 H 3.107482 4.826774 1.961655 8.135744 4.195503 35 H 5.079972 6.129839 3.319115 10.934081 6.133135 36 H 6.795123 8.868656 3.346614 7.716735 8.102070 37 H 6.768599 9.004817 4.069452 5.634741 7.966876 38 H 7.929471 10.162802 5.831160 3.484896 8.942650 39 H 6.436167 8.413632 4.879576 3.492723 7.220090 40 H 4.951082 6.986125 2.505165 5.651366 5.987567 41 H 4.163669 4.335373 4.942960 10.707975 4.467695 42 H 7.129365 6.141667 8.281506 14.905969 7.096719 43 H 6.733186 6.106532 7.428061 14.660584 7.000722 44 H 3.250859 3.984334 4.059913 10.900965 4.122447 45 H 2.487558 4.185894 2.716317 9.138554 3.728436 46 H 5.559704 6.815107 2.986237 9.628020 6.538704 47 H 6.593810 7.846308 3.480027 10.550132 7.670705 48 H 6.047687 6.847852 4.177150 11.314829 6.911402 11 12 13 14 15 11 C 0.000000 12 C 2.523400 0.000000 13 C 3.324554 1.551587 0.000000 14 C 4.762014 2.547512 1.562541 0.000000 15 C 5.821535 3.911701 2.549797 1.531571 0.000000 16 C 5.411980 2.954096 2.511735 1.501183 2.480213 17 C 7.171336 4.752404 4.800036 3.910599 4.680931 18 C 6.593554 4.337072 4.250127 3.666102 4.352726 19 C 10.203036 8.888390 8.893272 8.907473 9.259059 20 C 7.271593 5.301119 5.255617 4.925274 5.481042 21 C 8.272762 6.345893 6.502006 6.139181 6.773040 22 C 9.127688 7.417192 7.563709 7.334292 7.885246 23 C 9.096694 7.600990 7.594248 7.530710 7.930779 24 C 8.191888 6.751749 6.558684 6.582070 6.864953 25 C 7.234246 5.558711 5.305853 5.221453 5.556772 26 C 3.230039 2.504358 1.521239 2.531931 2.999684 27 C 3.569132 3.558364 2.528494 3.625293 3.677484 28 C 4.230132 4.694126 3.802950 4.775405 4.685337 29 C 4.585785 5.051834 4.343650 5.125057 5.128647 30 C 4.320709 4.372068 3.842951 4.418900 4.665428 31 C 3.655294 3.097613 2.557456 3.116046 3.629217 32 H 3.125891 4.441700 5.175469 6.581341 7.545679 33 H 1.081488 2.862328 3.513136 4.834698 5.835931 34 H 4.224474 2.612387 1.920624 2.522042 3.114118 35 H 4.919144 2.756480 2.168371 1.093942 2.157363 36 H 8.097908 5.711344 5.859889 4.948214 5.682503 37 H 8.543294 6.506611 6.797233 6.307367 7.053519 38 H 9.976173 8.282687 8.528616 8.268726 8.867379 39 H 8.417542 7.205734 6.898207 7.057251 7.205335 40 H 6.667126 5.065761 4.581876 4.589936 4.777717 41 H 3.818284 3.793077 2.718143 3.868318 3.826242 42 H 5.413950 6.097398 5.427248 6.178288 6.098856 43 H 5.003037 5.053205 4.690701 5.090435 5.379471 44 H 2.758521 1.091986 2.186406 2.829583 4.238241 45 H 3.312829 1.091674 2.178381 2.733797 4.167928 46 H 5.954972 4.192913 2.758102 2.160458 1.092077 47 H 6.793691 4.714287 3.506139 2.173526 1.093163 48 H 5.798230 4.234143 2.811981 2.169779 1.092958 16 17 18 19 20 16 C 0.000000 17 C 2.431580 0.000000 18 C 2.227010 1.371104 0.000000 19 C 7.731688 6.613970 5.697918 0.000000 20 C 3.591212 2.536270 1.467992 4.230063 0.000000 21 C 4.719295 3.032419 2.501771 3.717533 1.401134 22 C 5.972981 4.409508 3.772020 2.451934 2.422400 23 C 6.318604 5.209052 4.268182 1.429756 2.800311 24 C 5.530886 4.941887 3.759083 2.453604 2.422012 25 C 4.147786 3.761076 2.481834 3.719837 1.400695 26 C 3.852777 6.226900 5.739510 10.265699 6.742817 27 C 4.873253 7.233824 6.554172 10.517097 7.367640 28 C 6.129245 8.526800 7.908758 11.856583 8.750342 29 C 6.570056 8.971600 8.541798 12.893302 9.534002 30 C 5.856111 8.187123 7.939934 12.698088 9.067006 31 C 4.508445 6.820195 6.580728 11.450553 7.731498 32 H 6.688280 7.830362 6.908445 8.609605 6.949436 33 H 5.700670 7.608050 7.159759 11.135677 7.986840 34 H 2.483362 4.219688 3.197636 7.076673 3.786265 35 H 2.118848 4.259000 4.327690 9.790457 5.694010 36 H 3.491299 1.080436 2.212053 6.609031 2.937818 37 H 4.827936 2.745201 2.728113 4.583951 2.160451 38 H 6.864523 5.076695 4.648598 2.669546 3.407103 39 H 6.172367 5.881552 4.629518 2.673053 3.406339 40 H 3.761136 4.026040 2.677756 4.596309 2.148612 41 H 4.897170 7.141677 6.285789 9.761873 6.912929 42 H 7.636845 10.040831 9.620963 13.913481 10.607131 43 H 6.495045 8.737095 8.632619 13.583207 9.834342 44 H 3.382099 5.117846 4.973409 9.810117 6.076558 45 H 2.537515 3.880698 3.478461 8.047813 4.408399 46 H 2.758837 4.802626 4.190698 8.565508 5.083916 47 H 2.698519 4.505215 4.412911 9.442234 5.596292 48 H 3.433147 5.713379 5.405651 10.231468 6.524613 21 22 23 24 25 21 C 0.000000 22 C 1.384497 0.000000 23 C 2.410902 1.401197 0.000000 24 C 2.785735 2.423123 1.400193 0.000000 25 C 2.412422 2.786976 2.411603 1.385477 0.000000 26 C 8.012593 9.050632 9.005877 7.897495 6.689659 27 C 8.695055 9.599726 9.356281 8.136050 7.054635 28 C 10.078860 10.984566 10.719506 9.480053 8.422559 29 C 10.824599 11.830300 11.693448 10.510217 9.371200 30 C 10.292363 11.397843 11.423572 10.334512 9.106759 31 C 8.933847 10.062920 10.147716 9.108427 7.848681 32 H 7.726723 8.140754 7.832785 7.055795 6.582689 33 H 9.019775 9.958726 9.980615 9.054558 8.016908 34 H 5.113146 5.993965 5.829169 4.705655 3.525254 35 H 6.797065 8.064159 8.390530 7.529013 6.155299 36 H 2.933326 4.254399 5.276221 5.284600 4.287177 37 H 1.085475 2.134139 3.389815 3.870912 3.400423 38 H 2.148775 1.084836 2.155055 3.404437 3.871760 39 H 3.870569 3.404793 2.154406 1.084854 2.148839 40 H 3.393061 3.871259 3.396381 2.145385 1.084316 41 H 8.258364 9.047960 8.672171 7.399475 6.420003 42 H 11.903590 12.898284 12.733529 11.530888 10.413826 43 H 11.011697 12.169647 12.280057 11.238432 9.978077 44 H 7.040631 8.189349 8.495106 7.714858 6.486378 45 H 5.352678 6.446954 6.739784 6.015595 4.828501 46 H 6.441041 7.424378 7.300303 6.139642 4.911755 47 H 6.797064 7.949587 8.099534 7.128412 5.818279 48 H 7.831854 8.930412 8.926116 7.808643 6.529164 26 27 28 29 30 26 C 0.000000 27 C 1.393972 0.000000 28 C 2.407469 1.386388 0.000000 29 C 2.822838 2.428156 1.386435 0.000000 30 C 2.442116 2.787227 2.384880 1.390765 0.000000 31 C 1.395189 2.381256 2.725470 2.394198 1.384462 32 H 5.611118 5.559984 6.390514 7.185531 7.225591 33 H 3.025296 3.438545 3.826857 3.878470 3.505472 34 H 3.193710 3.607673 4.993539 5.873728 5.631546 35 H 2.749125 4.031697 4.988429 5.038294 4.081832 36 H 7.280679 8.309320 9.596964 10.010552 9.181001 37 H 8.314966 9.137412 10.505947 11.136437 10.479981 38 H 10.029721 10.623135 12.008755 12.824282 12.346161 39 H 8.121416 8.175283 9.467407 10.591889 10.558053 40 H 5.868182 6.118786 7.466858 8.465854 8.292832 41 H 2.144709 1.082694 2.149701 3.405251 3.869820 42 H 3.906591 3.402526 2.144760 1.084041 2.166077 43 H 3.408517 3.871025 3.383745 2.166669 1.084413 44 H 2.715254 3.948650 4.876986 4.928497 4.004360 45 H 3.452990 4.473953 5.692842 6.109417 5.407874 46 H 3.322245 3.670310 4.771394 5.480236 5.254072 47 H 4.008652 4.737905 5.665814 5.992404 5.434100 48 H 2.662170 3.192085 3.949778 4.272287 3.887073 31 32 33 34 35 31 C 0.000000 32 H 6.490587 0.000000 33 H 3.052149 4.158303 0.000000 34 H 4.430687 4.822732 4.808392 0.000000 35 H 2.807588 7.106617 4.793350 3.518939 0.000000 36 H 7.816958 8.632006 8.544303 5.258178 5.204789 37 H 9.100370 8.215677 9.228300 5.649140 6.812183 38 H 10.996936 8.904621 10.813260 7.019661 8.936667 39 H 9.407680 7.081364 9.301159 4.984332 8.066299 40 H 7.091572 6.215414 7.405696 2.731016 5.606507 41 H 3.368332 5.172706 3.972878 3.164553 4.516791 42 H 3.389514 7.965220 4.642869 6.927077 6.047395 43 H 2.133485 8.031998 4.069345 6.551272 4.550278 44 H 2.775037 5.156304 2.734713 3.612108 2.594444 45 H 4.087883 4.572632 3.812879 2.518596 3.038629 46 H 4.258780 7.273269 6.122283 2.676305 3.059578 47 H 4.439769 8.507309 6.782974 3.933849 2.523577 48 H 3.086616 7.800566 5.644645 3.769717 2.476908 36 37 38 39 40 36 H 0.000000 37 H 2.313708 0.000000 38 H 4.718906 2.461881 0.000000 39 H 6.299458 4.955689 4.297980 0.000000 40 H 4.754631 4.294932 4.956056 2.478405 0.000000 41 H 8.218054 8.812311 10.093166 7.335407 5.439010 42 H 11.075818 12.220377 13.896776 11.571904 9.489345 43 H 9.680837 11.114540 13.085796 11.515607 9.207286 44 H 6.010139 7.059137 9.000429 8.226082 6.039510 45 H 4.787332 5.463240 7.271179 6.585982 4.512329 46 H 5.815813 6.879453 8.452320 6.364873 4.026430 47 H 5.399084 6.987120 8.883320 7.544277 5.152438 48 H 6.713272 8.115181 9.923374 8.071513 5.684108 41 42 43 44 45 41 H 0.000000 42 H 4.288371 0.000000 43 H 4.953656 2.529273 0.000000 44 H 4.433196 5.925450 4.483846 0.000000 45 H 4.548216 7.165738 6.054790 1.776210 0.000000 46 H 3.506122 6.443103 6.090311 4.754769 4.374003 47 H 4.904293 6.914344 6.016371 4.936516 4.823268 48 H 3.546424 5.176097 4.590076 4.427423 4.728983 46 47 48 46 H 0.000000 47 H 1.778302 0.000000 48 H 1.773273 1.774432 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340395 0.0735379 0.0657717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5106530409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4732374306 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000178 -0.000017 0.000008 Rot= 1.000000 0.000000 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755050 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030724 -0.000008119 0.000007442 2 9 0.000011293 0.000002411 -0.000012506 3 9 0.000004259 -0.000003625 -0.000003530 4 8 0.000004986 0.000001132 0.000012491 5 7 0.000028646 0.000018399 -0.000020452 6 7 -0.000004592 0.000001993 0.000006977 7 7 -0.000016052 -0.000018888 0.000004246 8 7 0.000001972 0.000002958 -0.000019485 9 7 0.000007732 -0.000006994 0.000013624 10 6 0.000015496 0.000010449 0.000002086 11 6 -0.000019884 -0.000000977 0.000018055 12 6 0.000009514 0.000003488 -0.000015669 13 6 -0.000011531 -0.000008852 -0.000008546 14 6 -0.000001292 -0.000007021 -0.000007410 15 6 -0.000008737 -0.000001363 -0.000006537 16 6 -0.000030814 0.000007245 -0.000026043 17 6 -0.000000377 -0.000007719 0.000018923 18 6 -0.000028474 -0.000002189 0.000034757 19 6 -0.000032106 0.000021365 -0.000035613 20 6 -0.000005454 -0.000007474 0.000013090 21 6 0.000014824 -0.000003630 0.000015213 22 6 0.000006744 -0.000004602 -0.000013405 23 6 0.000006185 -0.000002541 0.000009049 24 6 -0.000004383 -0.000001395 0.000019541 25 6 0.000013604 -0.000001899 0.000010420 26 6 -0.000003516 0.000015213 -0.000007567 27 6 -0.000013494 -0.000007009 0.000008077 28 6 0.000008507 0.000004663 -0.000003243 29 6 -0.000010182 0.000009745 -0.000000750 30 6 -0.000011048 -0.000005363 0.000015114 31 6 -0.000001426 -0.000002096 -0.000008595 32 1 -0.000003263 -0.000001643 -0.000002305 33 1 0.000003327 -0.000003899 0.000002117 34 1 -0.000001309 0.000010077 -0.000004588 35 1 0.000014073 -0.000006053 0.000001441 36 1 0.000013070 0.000000253 -0.000015824 37 1 -0.000003351 -0.000000789 -0.000002536 38 1 -0.000003138 0.000002787 -0.000007510 39 1 -0.000006034 0.000002375 -0.000004531 40 1 0.000002075 0.000001286 -0.000013992 41 1 0.000008541 0.000000893 0.000002757 42 1 0.000001661 0.000000650 -0.000000388 43 1 0.000006138 -0.000001933 0.000000465 44 1 -0.000001664 0.000007947 -0.000000724 45 1 -0.000003259 -0.000010585 0.000017807 46 1 0.000002845 -0.000000133 -0.000003901 47 1 0.000007382 0.000005305 0.000001746 48 1 0.000001783 -0.000003844 0.000010212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035613 RMS 0.000011356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038968 RMS 0.000007401 Search for a local minimum. Step number 178 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 DE= 2.93D-08 DEPred=-1.93D-10 R=-1.52D+02 Trust test=-1.52D+02 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00084 0.00102 0.00189 0.00285 Eigenvalues --- 0.00428 0.00489 0.00655 0.00914 0.01037 Eigenvalues --- 0.01444 0.01479 0.01590 0.01712 0.01770 Eigenvalues --- 0.01932 0.01957 0.02004 0.02055 0.02102 Eigenvalues --- 0.02116 0.02139 0.02147 0.02210 0.02230 Eigenvalues --- 0.02238 0.02265 0.02305 0.02388 0.02434 Eigenvalues --- 0.02553 0.02768 0.03161 0.03365 0.04214 Eigenvalues --- 0.04323 0.04494 0.04786 0.05056 0.05183 Eigenvalues --- 0.05324 0.05502 0.05661 0.05949 0.06424 Eigenvalues --- 0.06910 0.07496 0.07900 0.08802 0.09967 Eigenvalues --- 0.11227 0.11552 0.12524 0.13343 0.13423 Eigenvalues --- 0.14295 0.14592 0.15014 0.15138 0.15214 Eigenvalues --- 0.15632 0.15712 0.15881 0.16210 0.16322 Eigenvalues --- 0.17113 0.17332 0.17456 0.18937 0.19380 Eigenvalues --- 0.19652 0.20844 0.21402 0.21750 0.22040 Eigenvalues --- 0.22090 0.22593 0.23161 0.23491 0.23752 Eigenvalues --- 0.24041 0.24765 0.24909 0.25395 0.25627 Eigenvalues --- 0.26280 0.27165 0.28021 0.29323 0.29667 Eigenvalues --- 0.30798 0.31548 0.32008 0.32360 0.33196 Eigenvalues --- 0.33653 0.34056 0.34166 0.34426 0.34802 Eigenvalues --- 0.35045 0.35122 0.35340 0.35447 0.35759 Eigenvalues --- 0.35830 0.36080 0.36540 0.36719 0.37242 Eigenvalues --- 0.37581 0.38383 0.38949 0.40428 0.40996 Eigenvalues --- 0.41909 0.42707 0.43704 0.43899 0.44302 Eigenvalues --- 0.44993 0.45693 0.45996 0.46801 0.47854 Eigenvalues --- 0.48119 0.49000 0.49629 0.50189 0.50832 Eigenvalues --- 0.52156 0.53682 0.54487 0.55847 0.58761 Eigenvalues --- 0.63601 1.03418 1.28132 Eigenvalue 1 is 1.35D-07 Eigenvector: D76 D75 D74 D73 D17 1 -0.29901 -0.29574 -0.27971 -0.27644 -0.22905 D66 D13 D68 D19 D18 1 0.21399 0.20814 0.20300 -0.18389 -0.18212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.84197660D-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=T Rises=F RFO-DIIS coefs: -0.00010 0.93531 0.06479 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029264 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28332 -0.00001 -0.00005 -0.00000 -0.00005 3.28327 R2 3.24203 -0.00000 -0.00002 0.00000 -0.00002 3.24201 R3 2.56035 -0.00001 -0.00003 0.00000 -0.00003 2.56032 R4 2.52869 0.00001 0.00001 -0.00000 0.00001 2.52870 R5 2.64239 -0.00000 0.00002 -0.00000 0.00002 2.64240 R6 1.84002 -0.00001 -0.00002 -0.00000 -0.00002 1.83999 R7 2.54705 0.00001 0.00000 -0.00000 0.00000 2.54706 R8 2.54731 -0.00003 -0.00007 -0.00000 -0.00007 2.54724 R9 2.71966 0.00001 0.00002 -0.00000 0.00002 2.71968 R10 2.49542 0.00000 0.00002 -0.00000 0.00002 2.49545 R11 2.56543 -0.00001 -0.00002 -0.00000 -0.00002 2.56541 R12 2.48962 -0.00001 -0.00001 0.00000 -0.00001 2.48961 R13 2.46126 0.00001 0.00003 -0.00000 0.00003 2.46128 R14 2.60120 0.00004 0.00008 -0.00000 0.00008 2.60127 R15 2.19524 0.00002 0.00001 0.00000 0.00001 2.19526 R16 2.04342 -0.00000 -0.00001 -0.00000 -0.00001 2.04341 R17 2.04372 -0.00000 -0.00001 0.00000 -0.00001 2.04370 R18 2.93207 0.00001 0.00003 0.00000 0.00003 2.93210 R19 2.06355 0.00001 0.00002 0.00000 0.00002 2.06357 R20 2.06297 0.00002 0.00006 0.00000 0.00006 2.06302 R21 2.95277 0.00001 0.00002 -0.00000 0.00001 2.95279 R22 2.87472 0.00001 0.00002 0.00000 0.00002 2.87474 R23 2.89425 -0.00000 -0.00002 -0.00000 -0.00002 2.89423 R24 2.83682 0.00001 0.00001 0.00000 0.00001 2.83683 R25 2.06725 -0.00001 -0.00004 -0.00000 -0.00004 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06578 -0.00001 -0.00003 -0.00000 -0.00003 2.06575 R28 2.06539 -0.00001 -0.00003 -0.00000 -0.00003 2.06536 R29 2.59101 -0.00003 -0.00005 0.00000 -0.00005 2.59096 R30 2.04173 -0.00002 -0.00005 0.00000 -0.00005 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70185 -0.00004 -0.00009 0.00000 -0.00009 2.70176 R33 2.64776 -0.00001 -0.00001 0.00000 -0.00001 2.64775 R34 2.64693 0.00000 0.00001 -0.00000 0.00001 2.64694 R35 2.61632 -0.00002 -0.00004 0.00000 -0.00004 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64788 -0.00002 -0.00003 0.00000 -0.00003 2.64785 R38 2.05004 -0.00001 -0.00002 0.00000 -0.00002 2.05003 R39 2.64598 -0.00002 -0.00003 0.00000 -0.00003 2.64595 R40 2.61817 -0.00001 -0.00001 -0.00000 -0.00001 2.61816 R41 2.05008 -0.00000 -0.00001 -0.00000 -0.00001 2.05007 R42 2.04906 0.00001 0.00004 -0.00000 0.00004 2.04910 R43 2.63422 -0.00000 -0.00001 -0.00000 -0.00001 2.63422 R44 2.63653 -0.00000 -0.00001 -0.00000 -0.00001 2.63652 R45 2.61989 0.00001 0.00003 -0.00000 0.00003 2.61992 R46 2.04600 0.00001 0.00002 -0.00000 0.00002 2.04601 R47 2.61998 0.00001 0.00002 0.00000 0.00002 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61625 -0.00002 -0.00004 0.00000 -0.00004 2.61622 R51 2.04924 -0.00001 -0.00002 0.00000 -0.00001 2.04923 A1 1.56249 0.00003 0.00006 -0.00000 0.00006 1.56256 A2 1.86342 -0.00001 -0.00005 -0.00000 -0.00005 1.86337 A3 1.91550 0.00001 0.00003 -0.00000 0.00003 1.91554 A4 2.10017 0.00001 0.00005 -0.00000 0.00005 2.10022 A5 2.26398 -0.00001 -0.00007 0.00000 -0.00007 2.26390 A6 1.78353 -0.00000 -0.00002 0.00000 -0.00002 1.78351 A7 1.78414 0.00001 0.00003 0.00000 0.00003 1.78416 A8 1.96239 0.00001 0.00001 0.00000 0.00001 1.96240 A9 2.01407 -0.00001 -0.00003 -0.00000 -0.00003 2.01405 A10 2.12029 0.00001 0.00000 0.00000 0.00000 2.12029 A11 2.14880 0.00001 0.00002 0.00000 0.00002 2.14882 A12 1.92746 -0.00000 -0.00002 0.00000 -0.00002 1.92745 A13 2.14416 0.00000 0.00001 0.00000 0.00001 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 0.00000 2.21157 A15 1.95211 0.00000 -0.00002 -0.00000 -0.00002 1.95209 A16 1.91240 -0.00001 -0.00005 0.00000 -0.00004 1.91236 A17 1.85488 0.00000 0.00002 -0.00000 0.00002 1.85490 A18 1.92663 0.00000 0.00007 -0.00000 0.00007 1.92671 A19 1.91595 -0.00001 -0.00005 0.00000 -0.00005 1.91590 A20 1.89998 0.00000 0.00001 -0.00000 0.00001 1.89999 A21 1.92022 -0.00002 -0.00013 0.00000 -0.00013 1.92009 A22 1.92682 0.00000 -0.00001 -0.00000 -0.00001 1.92681 A23 1.86844 0.00001 0.00004 -0.00000 0.00004 1.86848 A24 1.91602 0.00001 0.00009 0.00000 0.00009 1.91610 A25 1.90540 0.00000 0.00004 -0.00000 0.00003 1.90543 A26 1.92636 -0.00001 -0.00002 0.00000 -0.00002 1.92634 A27 1.93708 0.00000 0.00001 0.00000 0.00001 1.93710 A28 1.92195 0.00001 0.00003 -0.00000 0.00003 1.92198 A29 1.88716 -0.00001 -0.00006 -0.00000 -0.00006 1.88710 A30 1.91512 -0.00001 0.00001 0.00000 0.00001 1.91513 A31 1.90900 0.00000 0.00001 0.00000 0.00001 1.90901 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91513 0.00000 0.00001 0.00000 0.00001 1.91514 A34 1.93204 -0.00000 -0.00003 0.00000 -0.00003 1.93201 A35 1.92707 0.00000 0.00001 0.00000 0.00001 1.92707 A36 1.90125 0.00000 0.00001 -0.00000 0.00001 1.90126 A37 1.89361 -0.00000 -0.00002 -0.00000 -0.00002 1.89359 A38 1.89405 0.00000 0.00002 0.00000 0.00002 1.89407 A39 1.98241 -0.00003 -0.00005 0.00000 -0.00005 1.98236 A40 2.13994 0.00002 0.00009 -0.00000 0.00009 2.14003 A41 2.16078 0.00001 -0.00004 0.00000 -0.00004 2.16074 A42 1.92790 -0.00001 -0.00003 -0.00000 -0.00003 1.92787 A43 2.11155 0.00001 0.00004 -0.00000 0.00004 2.11160 A44 2.24341 -0.00000 -0.00002 0.00000 -0.00002 2.24339 A45 1.98949 -0.00000 0.00001 -0.00000 0.00000 1.98950 A46 2.08477 0.00001 0.00001 0.00000 0.00001 2.08478 A47 2.20885 -0.00001 -0.00002 -0.00000 -0.00002 2.20883 A48 2.11809 -0.00000 -0.00001 -0.00000 -0.00001 2.11808 A49 2.09057 0.00000 -0.00000 0.00000 -0.00000 2.09056 A50 2.07453 0.00000 0.00001 -0.00000 0.00001 2.07454 A51 2.10879 -0.00000 -0.00001 0.00000 -0.00001 2.10877 A52 2.09638 -0.00000 -0.00002 0.00000 -0.00002 2.09636 A53 2.07781 0.00000 0.00003 -0.00000 0.00003 2.07784 A54 2.09211 0.00000 0.00001 -0.00000 0.00001 2.09212 A55 2.10271 -0.00001 -0.00004 0.00000 -0.00004 2.10267 A56 2.08832 0.00000 0.00003 -0.00000 0.00003 2.08835 A57 2.09470 -0.00001 -0.00004 -0.00000 -0.00004 2.09466 A58 2.09829 0.00000 0.00003 0.00000 0.00003 2.09832 A59 2.09019 0.00001 0.00001 0.00000 0.00001 2.09020 A60 2.09315 -0.00000 0.00001 -0.00000 0.00001 2.09315 A61 2.08871 0.00001 0.00005 -0.00000 0.00005 2.08876 A62 2.10133 -0.00001 -0.00006 0.00000 -0.00006 2.10127 A63 2.10754 -0.00001 -0.00003 0.00000 -0.00002 2.10752 A64 2.07927 0.00000 -0.00001 -0.00000 -0.00001 2.07927 A65 2.09635 0.00000 0.00003 -0.00000 0.00003 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13778 0.00001 0.00001 0.00000 0.00001 2.13779 A68 2.04630 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 0.00000 -0.00000 2.09382 A70 2.08492 0.00000 0.00002 -0.00000 0.00002 2.08494 A71 2.10438 -0.00000 -0.00002 -0.00000 -0.00002 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 0.00000 2.07358 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-0.00000 -0.00030 -0.94570 D7 -3.04277 -0.00000 -0.00028 -0.00000 -0.00029 -3.04306 D8 0.00982 -0.00000 -0.00007 0.00000 -0.00007 0.00975 D9 3.06964 -0.00000 0.00001 -0.00000 0.00001 3.06965 D10 -0.01225 0.00001 0.00010 -0.00000 0.00010 -0.01215 D11 3.13156 -0.00000 -0.00006 -0.00000 -0.00007 3.13150 D12 -3.06206 0.00000 -0.00001 0.00000 -0.00000 -3.06206 D13 0.08175 -0.00000 -0.00017 0.00000 -0.00016 0.08159 D14 -1.59793 0.00000 0.00007 0.00000 0.00007 -1.59785 D15 2.54296 -0.00000 0.00002 0.00000 0.00002 2.54298 D16 0.49278 -0.00000 0.00002 0.00000 0.00002 0.49280 D17 1.44356 0.00000 0.00018 -0.00001 0.00018 1.44374 D18 -0.69874 -0.00000 0.00013 -0.00001 0.00013 -0.69862 D19 -2.74892 0.00000 0.00013 -0.00001 0.00012 -2.74880 D20 -0.00464 0.00000 0.00003 0.00000 0.00003 -0.00461 D21 3.12956 0.00000 0.00008 -0.00000 0.00008 3.12964 D22 -0.00236 0.00000 0.00003 -0.00000 0.00003 -0.00234 D23 -3.13643 -0.00000 -0.00003 0.00000 -0.00003 -3.13646 D24 0.00860 -0.00000 -0.00007 0.00000 -0.00007 0.00853 D25 -3.13531 0.00000 0.00010 0.00000 0.00010 -3.13522 D26 -0.00699 -0.00000 0.00001 -0.00000 0.00001 -0.00698 D27 -3.13752 -0.00000 -0.00013 0.00000 -0.00013 -3.13765 D28 0.01337 0.00000 0.00001 0.00000 0.00001 0.01338 D29 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14087 D30 0.88575 -0.00000 -0.00009 -0.00001 -0.00009 0.88566 D31 3.00957 -0.00000 -0.00012 -0.00001 -0.00013 3.00944 D32 -1.15982 -0.00000 -0.00007 -0.00000 -0.00008 -1.15990 D33 3.01993 -0.00000 -0.00010 -0.00001 -0.00011 3.01983 D34 -1.13943 -0.00000 -0.00014 -0.00000 -0.00014 -1.13957 D35 0.97436 -0.00000 -0.00009 -0.00000 -0.00009 0.97426 D36 -1.16872 -0.00000 -0.00007 -0.00001 -0.00008 -1.16880 D37 0.95510 -0.00000 -0.00011 -0.00001 -0.00011 0.95498 D38 3.06889 -0.00000 -0.00006 -0.00000 -0.00006 3.06882 D39 -1.01903 -0.00000 0.00013 -0.00000 0.00013 -1.01890 D40 1.10514 -0.00000 0.00018 -0.00000 0.00017 1.10531 D41 -3.11285 -0.00000 0.00015 -0.00000 0.00015 -3.11270 D42 -3.13890 0.00001 0.00025 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-0.00031 3.07718 D61 -1.10669 -0.00000 -0.00030 -0.00001 -0.00031 -1.10700 D62 0.99108 -0.00000 -0.00028 -0.00001 -0.00029 0.99079 D63 2.36212 -0.00000 -0.00028 0.00001 -0.00027 2.36185 D64 -0.79151 -0.00000 -0.00013 0.00001 -0.00012 -0.79163 D65 -1.78388 0.00000 -0.00024 0.00001 -0.00023 -1.78412 D66 1.34567 0.00000 -0.00008 0.00001 -0.00008 1.34559 D67 0.30036 -0.00000 -0.00023 0.00001 -0.00021 0.30015 D68 -2.85327 0.00000 -0.00007 0.00001 -0.00006 -2.85333 D69 -0.01349 -0.00000 -0.00002 -0.00000 -0.00002 -0.01351 D70 -3.14137 -0.00000 -0.00001 -0.00000 -0.00001 -3.14139 D71 3.10050 -0.00000 -0.00006 0.00000 -0.00006 3.10044 D72 -0.02739 -0.00000 -0.00005 0.00000 -0.00005 -0.02744 D73 2.87462 -0.00000 -0.00003 0.00001 -0.00002 2.87460 D74 -0.26743 0.00000 0.00001 0.00001 0.00002 -0.26741 D75 -0.28135 -0.00000 -0.00004 0.00001 -0.00003 -0.28138 D76 2.85978 0.00000 0.00000 0.00001 0.00001 2.85980 D77 3.12872 -0.00000 -0.00003 0.00000 -0.00003 3.12869 D78 -0.03518 0.00000 0.00003 0.00000 0.00003 -0.03515 D79 -0.01242 -0.00000 -0.00007 -0.00000 -0.00007 -0.01249 D80 3.10687 0.00000 -0.00001 0.00000 -0.00001 3.10686 D81 -3.13195 0.00000 0.00005 -0.00000 0.00005 -3.13190 D82 0.00364 -0.00000 -0.00000 -0.00000 -0.00000 0.00364 D83 0.00920 0.00000 0.00009 0.00000 0.00009 0.00929 D84 -3.13840 0.00000 0.00004 0.00000 0.00004 -3.13836 D85 0.00646 0.00000 0.00002 0.00000 0.00002 0.00648 D86 3.13769 0.00000 0.00001 0.00000 0.00001 3.13770 D87 -3.11306 -0.00000 -0.00004 -0.00000 -0.00004 -3.11310 D88 0.01817 -0.00000 -0.00005 -0.00000 -0.00005 0.01812 D89 3.14121 0.00000 0.00006 -0.00000 0.00006 3.14127 D90 0.00286 0.00000 0.00002 -0.00000 0.00002 0.00287 D91 0.00989 0.00000 0.00007 -0.00000 0.00007 0.00996 D92 -3.12846 0.00000 0.00003 -0.00000 0.00003 -3.12843 D93 3.13881 -0.00000 -0.00004 0.00000 -0.00004 3.13877 D94 -0.00091 -0.00000 -0.00003 -0.00000 -0.00003 -0.00093 D95 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13744 0.00000 0.00002 -0.00000 0.00002 3.13746 D97 -0.00008 -0.00000 -0.00006 -0.00000 -0.00006 -0.00013 D98 -3.13561 0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D99 3.13963 -0.00000 -0.00008 0.00000 -0.00008 3.13955 D100 0.00410 -0.00000 -0.00002 0.00000 -0.00002 0.00408 D101 -3.10968 0.00000 -0.00005 0.00000 -0.00005 -3.10974 D102 0.01972 -0.00000 -0.00018 0.00000 -0.00018 0.01954 D103 -0.00149 0.00000 0.00006 -0.00000 0.00006 -0.00144 D104 3.12791 -0.00000 -0.00007 -0.00000 -0.00007 3.12784 D105 -0.02533 0.00000 0.00014 0.00000 0.00014 -0.02519 D106 3.10736 0.00000 0.00007 -0.00000 0.00007 3.10742 D107 -3.13271 0.00000 0.00002 0.00001 0.00003 -3.13269 D108 -0.00003 -0.00000 -0.00005 0.00000 -0.00004 -0.00007 D109 -3.14123 0.00000 0.00003 -0.00000 0.00003 -3.14120 D110 0.00209 -0.00000 -0.00003 -0.00000 -0.00003 0.00206 D111 0.01269 0.00000 0.00015 0.00000 0.00015 0.01284 D112 -3.12718 0.00000 0.00010 0.00000 0.00010 -3.12708 D113 -3.14093 -0.00000 -0.00007 0.00000 -0.00007 -3.14100 D114 -0.00154 -0.00000 -0.00006 0.00000 -0.00006 -0.00159 D115 -0.00106 -0.00000 -0.00001 0.00000 -0.00001 -0.00107 D116 3.13833 0.00000 -0.00001 0.00000 -0.00000 3.13833 D117 -0.00048 0.00000 0.00002 0.00000 0.00002 -0.00046 D118 3.14124 -0.00000 -0.00004 -0.00000 -0.00004 3.14120 D119 -3.13983 0.00000 0.00002 0.00000 0.00002 -3.13982 D120 0.00189 -0.00000 -0.00004 -0.00000 -0.00005 0.00184 D121 3.13386 -0.00000 -0.00006 -0.00000 -0.00006 3.13380 D122 0.00103 -0.00000 0.00001 -0.00000 0.00001 0.00103 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14069 0.00000 0.00007 -0.00000 0.00007 -3.14063 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000992 0.000006 NO RMS Displacement 0.000293 0.000004 NO Predicted change in Energy=-2.921067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989597 7.932639 6.655185 2 9 0 -2.048456 10.786329 2.831785 3 9 0 2.369587 9.510070 -0.033300 4 8 0 1.063251 8.401856 4.432467 5 7 0 1.116165 11.122819 5.115054 6 7 0 2.082063 10.826769 6.007287 7 7 0 2.796618 12.409226 4.554807 8 7 0 -0.504013 7.371633 6.474172 9 7 0 3.790353 4.335434 11.992560 10 6 0 3.063921 11.625385 5.630490 11 6 0 1.562614 12.059126 4.254263 12 6 0 -0.124545 10.393501 5.118204 13 6 0 -0.076261 9.167875 4.167952 14 6 0 -1.366554 8.305737 4.350765 15 6 0 -1.345564 7.084257 3.427060 16 6 0 -1.491314 7.859254 5.778577 17 6 0 -2.204459 7.262011 8.025254 18 6 0 -0.879873 7.033825 7.754587 19 6 0 3.001866 4.798025 11.275761 20 6 0 0.115777 6.469319 8.673838 21 6 0 -0.119574 6.404949 10.053560 22 6 0 0.820873 5.856412 10.908799 23 6 0 2.028336 5.364767 10.395356 24 6 0 2.278123 5.434479 9.019406 25 6 0 1.329006 5.981860 8.171422 26 6 0 0.036601 9.654007 2.730893 27 6 0 1.163758 9.344268 1.971468 28 6 0 1.277956 9.821961 0.674982 29 6 0 0.301313 10.612553 0.089011 30 6 0 -0.827806 10.929828 0.836440 31 6 0 -0.939405 10.449648 2.130138 32 1 0 4.007954 11.647125 6.157366 33 1 0 0.960254 12.445468 3.443396 34 1 0 0.944301 8.018622 5.319619 35 1 0 -2.230684 8.930546 4.106715 36 1 0 -2.751820 7.052543 8.932890 37 1 0 -1.038903 6.806107 10.468492 38 1 0 0.634297 5.812721 11.976567 39 1 0 3.215058 5.056938 8.623792 40 1 0 1.516993 6.032280 7.104698 41 1 0 1.949467 8.739797 2.406813 42 1 0 0.429798 10.968742 -0.926749 43 1 0 -1.624429 11.544382 0.431903 44 1 0 -0.941866 11.060917 4.837142 45 1 0 -0.279918 10.058414 6.145528 46 1 0 -0.449805 6.490518 3.621288 47 1 0 -2.227600 6.459940 3.592032 48 1 0 -1.333220 7.398128 2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862888 0.000000 3 F 8.714641 5.418178 0.000000 4 O 4.646097 4.234456 4.783066 0.000000 5 N 5.422778 3.916806 5.538734 2.805773 0.000000 6 N 5.875159 5.210243 6.189107 3.065654 1.347844 7 N 7.611288 5.392341 5.444096 4.367899 2.189211 8 N 2.554529 5.226130 7.428168 2.772406 4.306225 9 N 9.348539 12.634300 13.168779 9.007102 10.025965 10 C 7.164597 5.888392 6.085653 3.978577 2.076536 11 C 6.596586 4.084517 5.052929 3.695503 1.347943 12 C 4.077581 3.013878 5.791299 2.418211 1.439193 13 C 4.024880 2.879981 4.873375 1.398299 2.478042 14 C 2.843206 2.987579 5.884657 2.433078 3.831968 15 C 3.720670 3.814937 5.626811 2.923919 5.021893 16 C 1.737434 4.190675 7.170053 2.938067 4.229665 17 C 1.715597 6.278318 9.534986 4.988517 5.865292 18 C 2.543126 6.299274 8.794428 4.084571 5.260339 19 C 8.189820 11.518084 12.267763 7.973487 9.028466 20 C 3.982412 7.579582 9.494212 4.756221 5.943129 21 C 4.703172 8.664359 10.843544 6.081398 6.940763 22 C 6.076482 9.888139 11.639470 6.962824 7.835159 23 C 6.764798 10.159782 11.227504 6.761017 7.865672 24 C 6.291202 9.254634 9.928258 5.596540 6.996523 25 C 4.975424 7.937374 8.991582 4.461703 5.984659 26 C 5.246050 2.374825 3.619987 2.348882 3.001182 27 C 6.417184 3.624638 2.345338 2.637187 3.612152 28 C 7.585801 4.080052 1.338132 4.022622 4.629541 29 C 7.818354 3.615857 2.346953 4.932883 5.117174 30 C 6.893060 2.343497 3.604925 4.785201 4.703489 31 C 5.569081 1.354863 4.063582 3.674888 3.686224 32 H 7.937944 6.962798 6.750970 4.709387 3.118294 33 H 6.803126 3.489862 4.763423 4.164092 2.137323 34 H 4.155319 4.775574 5.736688 0.973682 3.115674 35 H 2.840152 2.258890 6.215952 3.351960 4.126040 36 H 2.453375 7.187445 10.614180 6.052208 6.790016 37 H 4.428949 8.670678 11.367359 6.587797 7.206776 38 H 6.778183 10.749929 12.685367 7.987557 8.689632 39 H 7.116376 9.699374 9.771921 5.778058 7.315156 40 H 4.911495 7.319235 7.985797 3.600221 5.480231 41 H 6.564641 4.511350 2.593062 2.236707 3.702399 42 H 8.854146 4.505729 2.586263 5.975898 6.082616 43 H 7.323770 2.552230 4.506329 5.753573 5.442469 44 H 4.157475 2.306815 6.090324 3.354826 2.077632 45 H 3.481526 3.826027 6.745256 2.735483 2.035653 46 H 4.211269 4.651129 5.515676 2.569157 5.112907 47 H 3.483158 4.396330 6.601549 3.912426 5.936565 48 H 4.615683 3.492187 4.898592 3.310925 5.229921 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340937 6.321034 0.000000 9 N 8.993286 11.022423 7.623168 0.000000 10 C 1.320533 1.357555 5.615724 9.702938 0.000000 11 C 2.204909 1.317445 5.583147 11.157934 2.082320 12 C 2.418121 3.593572 3.333816 9.964104 3.456341 13 C 3.285338 4.348500 2.954337 9.976356 4.247248 14 C 4.581771 5.849125 2.474951 10.037630 5.682153 15 C 5.693206 6.839940 3.174222 10.358642 6.702276 16 C 4.650535 6.370732 1.302456 8.884081 5.912346 17 C 5.929078 7.971738 2.304212 7.761581 7.247742 18 C 5.119819 7.256040 1.376535 6.859500 6.414648 19 C 8.059071 10.155971 6.478418 1.161681 8.859220 20 C 5.473952 7.709464 2.456998 5.391650 6.673719 21 C 6.385298 8.648226 3.727505 4.830129 7.546598 22 C 7.093650 9.338960 4.870024 3.507951 8.134670 23 C 7.006533 9.182956 5.080943 2.591388 7.935472 24 C 6.179652 8.297505 4.239229 3.512034 7.101377 25 C 5.359451 7.519630 2.858686 4.834257 6.427724 26 C 4.036588 4.305298 4.417423 11.320616 4.632350 27 C 4.396467 4.328261 5.191058 11.506941 4.711959 28 C 5.485408 4.904418 6.542945 12.825821 5.567681 29 C 6.184088 5.421984 7.205719 13.902162 6.274219 30 C 5.934275 5.399196 6.674550 13.757632 6.213877 31 C 4.929885 4.865885 5.341757 12.530826 5.446232 32 H 2.098706 2.148564 6.223989 9.357226 1.081327 33 H 3.232982 2.146807 6.088799 12.119006 3.143459 34 H 3.106941 4.826326 1.961938 8.135972 4.195017 35 H 5.080120 6.129908 3.319104 10.934097 6.133261 36 H 6.794877 8.868305 3.346603 7.716495 8.101825 37 H 6.768198 9.004324 4.069462 5.634600 7.966484 38 H 7.928998 10.162286 5.831150 3.484727 8.942194 39 H 6.435894 8.413554 4.879566 3.492868 7.219916 40 H 4.950832 6.986045 2.505174 5.651429 5.987411 41 H 4.163706 4.335465 4.943161 10.708586 4.467742 42 H 7.129585 6.142009 8.281595 14.906463 7.096983 43 H 6.733346 6.106713 7.428067 14.660750 7.000893 44 H 3.250878 3.984208 4.059852 10.900735 4.122421 45 H 2.487656 4.185904 2.716066 9.138238 3.728528 46 H 5.559354 6.814825 2.986344 9.628163 6.538350 47 H 6.593622 7.846255 3.479751 10.549794 7.670550 48 H 6.047750 6.848025 4.177158 11.314945 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324560 1.551603 0.000000 14 C 4.762066 2.547608 1.562549 0.000000 15 C 5.821605 3.911771 2.549806 1.531563 0.000000 16 C 5.411926 2.954075 2.511768 1.501186 2.480221 17 C 7.171021 4.752180 4.800034 3.910667 4.681099 18 C 6.593304 4.336872 4.250166 3.666146 4.352804 19 C 10.202768 8.888155 8.893335 8.907452 9.259002 20 C 7.271308 5.300895 5.255672 4.925311 5.481090 21 C 8.272323 6.345574 6.502002 6.139204 6.773110 22 C 9.127250 7.416872 7.563707 7.334292 7.885269 23 C 9.096393 7.600749 7.594308 7.530714 7.930763 24 C 8.191734 6.751600 6.558809 6.582097 6.864926 25 C 7.234077 5.558554 5.305963 5.221481 5.556760 26 C 3.230166 2.504411 1.521249 2.531928 2.999773 27 C 3.569411 3.558449 2.528498 3.625200 3.677376 28 C 4.230508 4.694241 3.802969 4.775327 4.685276 29 C 4.586151 5.051943 4.343664 5.125010 5.128708 30 C 4.320988 4.372154 3.842951 4.418890 4.665598 31 C 3.655465 3.097691 2.557468 3.116086 3.629439 32 H 3.125897 4.441732 5.175448 6.581339 7.545495 33 H 1.081482 2.862226 3.513112 4.834741 5.836064 34 H 4.224094 2.612097 1.920589 2.522134 3.114208 35 H 4.919238 2.756659 2.168320 1.093923 2.157348 36 H 8.097516 5.711077 5.859853 4.948265 5.682669 37 H 8.542760 6.506230 6.797164 6.307363 7.053593 38 H 9.975637 8.282302 8.528565 8.268699 8.867397 39 H 8.417482 7.205623 6.898340 7.057239 7.205229 40 H 6.667078 5.065674 4.582018 4.589945 4.777647 41 H 3.818465 3.793139 2.718167 3.868249 3.826087 42 H 5.414341 6.097512 5.427263 6.178238 6.098916 43 H 5.003263 5.053276 4.690700 5.090462 5.379725 44 H 2.758367 1.091995 2.186480 2.829830 4.238529 45 H 3.312803 1.091705 2.178382 2.733830 4.167887 46 H 5.954821 4.192831 2.758010 2.160460 1.092078 47 H 6.793759 4.714334 3.506117 2.173487 1.093150 48 H 5.798514 4.234342 2.812098 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731677 6.613837 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229981 0.000000 21 C 4.719339 3.032380 2.501763 3.717441 1.401131 22 C 5.973003 4.409442 3.771988 2.451851 2.422368 23 C 6.318627 5.208980 4.268148 1.429710 2.800275 24 C 5.530928 4.941837 3.759071 2.453571 2.421994 25 C 4.147834 3.761054 2.481840 3.719791 1.400701 26 C 3.852796 6.226898 5.739580 10.265872 6.742929 27 C 4.873269 7.233879 6.554314 10.517453 7.367859 28 C 6.129255 8.526844 7.908903 11.856995 8.750575 29 C 6.570033 8.971565 8.541870 12.893607 9.534152 30 C 5.856056 8.187009 7.939919 12.698221 9.067045 31 C 4.508420 6.820102 6.580715 11.450628 7.731522 32 H 6.688303 7.830218 6.908292 8.609318 6.949198 33 H 5.700580 7.607697 7.159491 11.135417 7.986552 34 H 2.483598 4.219907 3.197891 7.076825 3.786499 35 H 2.118833 4.259066 4.327726 9.790430 5.694043 36 H 3.491324 1.080409 2.211998 6.608842 2.937749 37 H 4.827950 2.745138 2.728081 4.583872 2.160438 38 H 6.864518 5.076598 4.648540 2.669480 3.407053 39 H 6.172371 5.881476 4.629477 2.673093 3.406299 40 H 3.761163 4.026024 2.677763 4.596303 2.148630 41 H 4.897257 7.141837 6.286032 9.762344 6.913255 42 H 7.636817 10.040793 9.621039 13.913825 10.607293 43 H 6.494983 8.736940 8.632566 13.583269 9.834331 44 H 3.382135 5.117606 4.973208 9.809824 6.076315 45 H 2.537408 3.880348 3.478096 8.047427 4.408007 46 H 2.758999 4.803012 4.190979 8.565601 5.084151 47 H 2.698366 4.505254 4.412775 9.441873 5.596093 48 H 3.433132 5.713483 5.405734 10.231519 6.524705 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401180 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385469 0.000000 26 C 8.012629 9.050688 9.006030 7.897736 6.689868 27 C 8.695214 9.599927 9.356591 8.136442 7.054964 28 C 10.079028 10.984786 10.719856 9.480494 8.422921 29 C 10.824663 11.830411 11.693700 10.510575 9.371491 30 C 10.292300 11.397812 11.423674 10.334728 9.106931 31 C 8.933775 10.062867 10.147774 9.108591 7.848817 32 H 7.726398 8.140391 7.832463 7.055535 6.582432 33 H 9.019322 9.958279 9.980324 9.054426 8.016759 34 H 5.113313 5.994108 5.829339 4.705880 3.525505 35 H 6.797087 8.064158 8.390532 7.529034 6.155322 36 H 2.933257 4.254302 5.276105 5.284500 4.287113 37 H 1.085477 2.134141 3.389802 3.870900 3.400427 38 H 2.148723 1.084827 2.155049 3.404414 3.871738 39 H 3.870548 3.404782 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396391 2.145412 1.084335 41 H 8.258644 9.048282 8.672593 7.399969 6.420429 42 H 11.903663 12.898413 12.733810 11.531278 10.414138 43 H 11.011569 12.169546 12.280095 11.238596 9.978206 44 H 7.040257 8.188964 8.494820 7.714692 6.486224 45 H 5.352217 6.446496 6.739391 6.015275 4.828165 46 H 6.441312 7.424589 7.300445 6.139747 4.911886 47 H 6.796922 7.949372 8.099235 7.128079 5.817975 48 H 7.831944 8.930481 8.926190 7.808737 6.529255 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381247 2.725466 2.394185 1.384443 32 H 5.611140 5.560067 6.390669 7.185712 7.225742 33 H 3.025401 3.438812 3.827250 3.878876 3.505787 34 H 3.193728 3.607715 4.993597 5.873769 5.631552 35 H 2.748975 4.031461 4.988183 5.038065 4.081654 36 H 7.280637 8.309341 9.596969 10.010469 9.180832 37 H 8.314907 9.137472 10.506001 11.136374 10.479793 38 H 10.029716 10.623284 12.008919 12.824323 12.346051 39 H 8.121693 8.175723 9.467914 10.592321 10.558336 40 H 5.868444 6.119157 7.467267 8.466206 8.293077 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166648 1.084405 44 H 2.715341 3.948749 4.877110 4.928618 4.004474 45 H 3.453037 4.474034 5.692957 6.109525 5.407954 46 H 3.322207 3.670066 4.771205 5.480177 5.254117 47 H 4.008769 4.737814 5.665800 5.992558 5.434392 48 H 2.662398 3.192091 3.949820 4.272459 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490676 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430691 4.822223 4.808059 0.000000 35 H 2.807477 7.106728 4.793407 3.518986 0.000000 36 H 7.816815 8.631817 8.543867 5.258360 5.204848 37 H 9.100189 8.215353 9.227729 5.649264 6.812179 38 H 10.996808 8.904209 10.812705 7.019763 8.936639 39 H 9.407892 7.081138 9.301130 4.984524 8.066283 40 H 7.091775 6.215208 7.405678 2.731307 5.606508 41 H 3.368341 5.172676 3.973040 3.164631 4.516604 42 H 3.389503 7.965431 4.643304 6.927122 6.047162 43 H 2.133472 8.032137 4.069598 6.551268 4.550157 44 H 2.775162 5.156292 2.734514 3.611920 2.594813 45 H 4.087951 4.572745 3.812816 2.518251 3.038804 46 H 4.258867 7.272820 6.122201 2.676371 3.059560 47 H 4.440085 8.507054 6.783145 3.933828 2.523649 48 H 3.086974 7.800569 5.644996 3.769896 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299334 4.955672 4.297981 0.000000 40 H 4.754576 4.294941 4.956054 2.478379 0.000000 41 H 8.218187 8.812501 10.093446 7.335939 5.439467 42 H 11.075729 12.220316 13.896832 11.572378 9.489720 43 H 9.680620 11.114280 13.085605 11.515842 9.207497 44 H 6.009837 7.058677 8.999958 8.225965 6.039452 45 H 4.786955 5.462744 7.270675 6.585698 4.512056 46 H 5.816207 6.879741 8.452537 6.364858 4.026465 47 H 5.399144 6.987026 8.883118 7.543842 5.152058 48 H 6.713361 8.115238 9.923423 8.071559 5.684176 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433272 5.925571 4.483945 0.000000 45 H 4.548286 7.165856 6.054859 1.776249 0.000000 46 H 3.505811 6.443045 6.090441 4.754889 4.373847 47 H 4.904119 6.914509 6.016792 4.936841 4.823155 48 H 3.546380 5.176256 4.590447 4.427821 4.729063 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735365 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5094802156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4720648102 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000171 0.000013 -0.000004 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000322 -0.000000838 -0.000000352 2 9 0.000000183 -0.000000644 -0.000000458 3 9 0.000000892 0.000000814 0.000000324 4 8 0.000000493 0.000000275 0.000000087 5 7 -0.000000133 0.000000386 0.000000026 6 7 -0.000000446 0.000000111 0.000000932 7 7 -0.000001031 0.000000624 0.000000258 8 7 0.000000096 -0.000000306 -0.000000233 9 7 -0.000000560 0.000000455 0.000000133 10 6 -0.000001016 0.000000489 0.000000921 11 6 -0.000000583 0.000000747 0.000000171 12 6 -0.000000773 -0.000000319 0.000000198 13 6 0.000000146 0.000000172 -0.000000078 14 6 0.000000376 -0.000000183 -0.000000189 15 6 0.000000812 -0.000000136 -0.000000347 16 6 0.000000393 -0.000000438 -0.000000666 17 6 0.000000177 -0.000000811 -0.000000428 18 6 -0.000000478 -0.000000511 0.000000006 19 6 -0.000000170 0.000000297 -0.000000168 20 6 -0.000000348 -0.000000099 0.000000148 21 6 -0.000000387 -0.000000464 -0.000000310 22 6 0.000000118 -0.000000441 -0.000000526 23 6 -0.000000293 0.000000013 0.000000209 24 6 0.000000148 0.000000040 0.000001171 25 6 -0.000000145 0.000000102 -0.000000116 26 6 0.000000162 0.000000121 0.000000174 27 6 0.000000626 0.000000261 0.000000238 28 6 0.000000448 0.000000578 0.000000143 29 6 0.000000228 0.000000427 0.000000237 30 6 0.000000342 0.000000086 0.000000096 31 6 -0.000000416 0.000000430 -0.000000143 32 1 -0.000000698 0.000000772 0.000000940 33 1 -0.000000354 0.000000202 0.000000635 34 1 0.000000073 0.000000152 0.000000160 35 1 -0.000000120 -0.000000397 -0.000000514 36 1 -0.000000210 -0.000000950 -0.000000901 37 1 -0.000000309 -0.000000737 -0.000000507 38 1 -0.000000578 -0.000000373 -0.000000257 39 1 0.000000278 0.000000398 0.000000155 40 1 0.000000311 0.000000127 -0.000000101 41 1 0.000000531 0.000000531 0.000000282 42 1 0.000000671 0.000000453 0.000000167 43 1 0.000000354 -0.000000180 -0.000000081 44 1 -0.000000287 -0.000000274 -0.000000021 45 1 -0.000000470 -0.000000242 -0.000000092 46 1 0.000000882 -0.000000111 -0.000000205 47 1 0.000000590 -0.000000540 -0.000000596 48 1 0.000000793 -0.000000070 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001171 RMS 0.000000456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000726 RMS 0.000000136 Search for a local minimum. Step number 179 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 DE= -2.93D-08 DEPred=-2.92D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00206 0.00276 0.00328 0.00386 Eigenvalues --- 0.00629 0.00695 0.00800 0.01017 0.01144 Eigenvalues --- 0.01338 0.01606 0.01721 0.01815 0.01894 Eigenvalues --- 0.01970 0.02001 0.02044 0.02087 0.02144 Eigenvalues --- 0.02150 0.02163 0.02184 0.02203 0.02210 Eigenvalues --- 0.02240 0.02276 0.02377 0.02415 0.02458 Eigenvalues --- 0.02561 0.02675 0.03237 0.03850 0.04311 Eigenvalues --- 0.04556 0.04665 0.04949 0.05098 0.05286 Eigenvalues --- 0.05524 0.05592 0.05756 0.05858 0.06214 Eigenvalues --- 0.06966 0.07351 0.08158 0.08988 0.10589 Eigenvalues --- 0.11143 0.12005 0.12497 0.13190 0.13798 Eigenvalues --- 0.13949 0.14242 0.14803 0.15089 0.15291 Eigenvalues --- 0.15444 0.15624 0.15875 0.16050 0.16180 Eigenvalues --- 0.17125 0.17365 0.18239 0.18773 0.19637 Eigenvalues --- 0.20573 0.21098 0.21548 0.21669 0.22065 Eigenvalues --- 0.22211 0.22611 0.22920 0.23176 0.23541 Eigenvalues --- 0.24198 0.24789 0.24999 0.25876 0.26149 Eigenvalues --- 0.26691 0.27306 0.28112 0.29366 0.30252 Eigenvalues --- 0.30758 0.31183 0.32148 0.32896 0.33493 Eigenvalues --- 0.33684 0.33835 0.34086 0.34334 0.34645 Eigenvalues --- 0.34896 0.35117 0.35243 0.35484 0.35531 Eigenvalues --- 0.35758 0.35947 0.36145 0.36536 0.36735 Eigenvalues --- 0.37064 0.37902 0.38121 0.38997 0.39905 Eigenvalues --- 0.40248 0.43023 0.43356 0.43738 0.44770 Eigenvalues --- 0.44975 0.46072 0.46290 0.46819 0.47601 Eigenvalues --- 0.47909 0.48208 0.48810 0.49747 0.50802 Eigenvalues --- 0.51553 0.51712 0.54388 0.54796 0.58108 Eigenvalues --- 0.63606 0.66480 1.24657 Eigenvalue 1 is 1.40D-06 Eigenvector: D76 D75 D105 D121 D107 1 0.30739 0.24705 -0.21272 0.21005 -0.20810 D74 R1 D30 D93 D31 1 0.17270 0.15853 -0.14679 -0.14614 -0.14277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.11897946D-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: 0.99407 0.00593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00004 0.00004 3.28331 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00001 0.00001 2.64241 R6 1.83999 0.00000 0.00000 0.00002 0.00002 1.84001 R7 2.54706 0.00000 -0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00001 -0.00001 2.49544 R11 2.56541 0.00000 0.00000 -0.00001 -0.00001 2.56539 R12 2.48961 -0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46128 0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00002 0.00002 2.60130 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00001 -0.00001 2.04340 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 -0.00000 0.00002 0.00002 2.93213 R19 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 -0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 0.00000 -0.00000 0.00001 0.00001 2.87475 R23 2.89423 -0.00000 0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 0.00000 -0.00000 -0.00001 -0.00001 2.83682 R25 2.06721 0.00000 0.00000 0.00001 0.00001 2.06722 R26 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06372 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 0.00000 0.00000 0.00001 0.00001 2.06536 R29 2.59096 -0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00001 0.00001 2.77412 R32 2.70176 -0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 -0.00000 0.00000 -0.00001 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 -0.00000 0.00000 0.00001 0.00001 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05126 R37 2.64785 -0.00000 0.00000 -0.00001 -0.00001 2.64784 R38 2.05003 -0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 0.00000 0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 0.00000 -0.00000 -0.00001 -0.00001 2.04909 R43 2.63422 0.00000 0.00000 -0.00001 -0.00001 2.63420 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 0.00000 -0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 0.00000 -0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04855 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 -0.00000 -0.00000 -0.00000 1.56255 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 -0.00000 -0.00001 -0.00001 1.91553 A4 2.10022 -0.00000 -0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 0.00000 0.00001 2.26391 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78352 A7 1.78416 0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00001 0.00001 1.96241 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91236 -0.00000 0.00000 0.00002 0.00002 1.91238 A17 1.85490 0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00001 -0.00001 1.91589 A20 1.89999 0.00000 -0.00000 -0.00001 -0.00001 1.89998 A21 1.92009 -0.00000 0.00000 -0.00003 -0.00002 1.92007 A22 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86848 0.00000 -0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 -0.00000 -0.00000 0.00001 0.00001 1.91611 A25 1.90543 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00001 0.00001 1.92636 A27 1.93710 -0.00000 -0.00000 -0.00001 -0.00001 1.93709 A28 1.92198 0.00000 -0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00001 0.00001 1.88711 A30 1.91513 -0.00000 -0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 0.00000 0.00001 0.00001 1.89276 A33 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91515 A34 1.93201 0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 -0.00000 -0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 -0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89360 A38 1.89407 0.00000 -0.00000 -0.00001 -0.00001 1.89406 A39 1.98236 -0.00000 0.00000 -0.00001 -0.00001 1.98236 A40 2.14003 0.00000 -0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 0.00000 0.00000 0.00001 0.00001 2.16075 A42 1.92787 0.00000 0.00000 0.00001 0.00001 1.92788 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11159 A44 2.24339 0.00000 0.00000 -0.00001 -0.00001 2.24338 A45 1.98950 0.00000 -0.00000 -0.00001 -0.00001 1.98948 A46 2.08478 -0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00001 0.00001 2.20885 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00001 -0.00001 2.09056 A50 2.07454 -0.00000 -0.00000 0.00001 0.00000 2.07455 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 -0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 -0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.08835 -0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00001 0.00001 2.09467 A58 2.09832 -0.00000 -0.00000 -0.00002 -0.00002 2.09831 A59 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 -0.00000 -0.00000 -0.00000 2.08875 A62 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A65 2.09638 0.00000 -0.00000 -0.00001 -0.00001 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09858 A67 2.13779 -0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 -0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10435 A72 2.07358 0.00000 -0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00001 -0.00001 2.07585 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 -0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 -0.00000 -0.00001 -0.00001 2.08118 A79 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.07824 -0.00000 -0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14573 A84 3.13964 -0.00000 0.00000 0.00002 0.00002 3.13966 A85 3.14456 0.00000 -0.00000 -0.00003 -0.00003 3.14454 D1 -0.00055 -0.00000 0.00000 0.00001 0.00001 -0.00054 D2 3.13027 -0.00000 -0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 -0.00000 -0.00000 -0.00000 0.00784 D4 -3.10852 0.00000 -0.00000 -0.00003 -0.00003 -3.10855 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 -0.00000 0.00000 0.00000 0.00000 -0.94570 D7 -3.04306 0.00000 0.00000 -0.00002 -0.00001 -3.04307 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00974 D9 3.06965 0.00000 -0.00000 -0.00001 -0.00001 3.06964 D10 -0.01215 0.00000 -0.00000 0.00001 0.00001 -0.01214 D11 3.13150 0.00000 0.00000 -0.00001 -0.00001 3.13149 D12 -3.06206 0.00000 0.00000 0.00001 0.00001 -3.06205 D13 0.08159 -0.00000 0.00000 -0.00001 -0.00001 0.08158 D14 -1.59785 -0.00000 -0.00000 0.00001 0.00001 -1.59784 D15 2.54298 -0.00000 -0.00000 -0.00001 -0.00001 2.54297 D16 0.49280 -0.00000 -0.00000 -0.00000 -0.00000 0.49279 D17 1.44374 -0.00000 -0.00000 0.00001 0.00000 1.44374 D18 -0.69862 0.00000 -0.00000 -0.00001 -0.00001 -0.69863 D19 -2.74880 -0.00000 -0.00000 -0.00000 -0.00001 -2.74880 D20 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D21 3.12964 0.00000 -0.00000 -0.00001 -0.00001 3.12963 D22 -0.00234 0.00000 -0.00000 0.00001 0.00001 -0.00233 D23 -3.13646 0.00000 0.00000 0.00002 0.00002 -3.13644 D24 0.00853 -0.00000 0.00000 -0.00001 -0.00001 0.00852 D25 -3.13522 -0.00000 -0.00000 0.00001 0.00001 -3.13520 D26 -0.00698 0.00000 -0.00000 -0.00001 -0.00001 -0.00699 D27 -3.13765 0.00000 0.00000 -0.00000 0.00000 -3.13765 D28 0.01338 -0.00000 -0.00000 0.00000 0.00000 0.01338 D29 -3.14087 -0.00000 0.00000 0.00003 0.00003 -3.14084 D30 0.88566 0.00000 0.00000 -0.00003 -0.00003 0.88563 D31 3.00944 0.00000 0.00000 -0.00003 -0.00003 3.00941 D32 -1.15990 -0.00000 0.00000 -0.00001 -0.00001 -1.15991 D33 3.01983 -0.00000 0.00000 -0.00000 -0.00000 3.01982 D34 -1.13957 0.00000 0.00000 -0.00000 -0.00000 -1.13958 D35 0.97426 -0.00000 0.00000 0.00001 0.00002 0.97428 D36 -1.16880 -0.00000 0.00000 -0.00002 -0.00002 -1.16882 D37 0.95498 0.00000 0.00000 -0.00002 -0.00002 0.95496 D38 3.06882 -0.00000 0.00000 -0.00000 -0.00000 3.06882 D39 -1.01890 -0.00000 -0.00000 0.00000 0.00000 -1.01890 D40 1.10531 -0.00000 -0.00000 -0.00001 -0.00001 1.10530 D41 -3.11270 0.00000 -0.00000 0.00001 0.00001 -3.11269 D42 -3.13866 0.00000 -0.00000 0.00002 0.00002 -3.13864 D43 -1.01444 -0.00000 -0.00000 0.00001 0.00001 -1.01444 D44 1.05073 0.00000 -0.00000 0.00003 0.00003 1.05076 D45 1.04332 -0.00000 -0.00000 0.00001 0.00001 1.04333 D46 -3.11565 -0.00000 -0.00000 -0.00000 -0.00000 -3.11565 D47 -1.05047 0.00000 -0.00000 0.00002 0.00002 -1.05046 D48 -0.03800 0.00000 -0.00000 0.00001 0.00001 -0.03799 D49 3.13868 -0.00000 -0.00000 0.00001 0.00001 3.13869 D50 2.03993 0.00000 -0.00000 -0.00002 -0.00002 2.03991 D51 -1.06657 -0.00000 0.00000 -0.00003 -0.00002 -1.06659 D52 -2.13566 -0.00000 -0.00000 -0.00000 -0.00000 -2.13567 D53 1.04102 -0.00000 -0.00000 -0.00001 -0.00001 1.04101 D54 0.99648 0.00000 0.00000 -0.00000 -0.00000 0.99648 D55 3.09549 0.00000 0.00000 -0.00000 -0.00000 3.09548 D56 -1.08991 0.00000 0.00000 -0.00001 -0.00001 -1.08992 D57 -1.13173 -0.00000 0.00000 0.00000 0.00000 -1.13173 D58 0.96727 -0.00000 0.00000 0.00000 0.00000 0.96727 D59 3.06506 -0.00000 0.00000 -0.00001 -0.00000 3.06506 D60 3.07718 0.00000 0.00000 -0.00000 0.00000 3.07718 D61 -1.10700 0.00000 0.00000 -0.00000 0.00000 -1.10700 D62 0.99079 0.00000 0.00000 -0.00001 -0.00001 0.99079 D63 2.36185 0.00000 0.00000 -0.00002 -0.00002 2.36183 D64 -0.79163 0.00000 0.00000 -0.00002 -0.00002 -0.79165 D65 -1.78412 -0.00000 0.00000 -0.00003 -0.00003 -1.78414 D66 1.34559 -0.00000 0.00000 -0.00003 -0.00003 1.34556 D67 0.30015 -0.00000 0.00000 -0.00003 -0.00003 0.30012 D68 -2.85333 -0.00000 0.00000 -0.00004 -0.00004 -2.85337 D69 -0.01351 -0.00000 0.00000 0.00000 0.00000 -0.01351 D70 -3.14139 0.00000 0.00000 -0.00003 -0.00003 -3.14142 D71 3.10044 -0.00000 0.00000 0.00003 0.00003 3.10047 D72 -0.02744 -0.00000 0.00000 -0.00000 -0.00000 -0.02744 D73 2.87460 0.00000 0.00000 0.00002 0.00002 2.87462 D74 -0.26741 -0.00000 -0.00000 0.00003 0.00003 -0.26737 D75 -0.28138 -0.00000 0.00000 0.00005 0.00005 -0.28133 D76 2.85980 -0.00000 -0.00000 0.00007 0.00007 2.85986 D77 3.12869 0.00000 0.00000 0.00002 0.00002 3.12871 D78 -0.03515 -0.00000 -0.00000 0.00000 0.00000 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-0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 0.00000 0.00000 -0.00001 -0.00001 0.00407 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 0.00001 0.00001 0.01955 D103 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 0.00002 0.00002 3.12786 D105 -0.02519 -0.00000 -0.00000 -0.00005 -0.00005 -0.02524 D106 3.10742 0.00000 -0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 -0.00000 -0.00006 -0.00006 -3.13274 D108 -0.00007 -0.00000 0.00000 -0.00001 -0.00001 -0.00008 D109 -3.14120 0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 -0.00000 -0.00001 -0.00002 0.01283 D112 -3.12708 -0.00000 -0.00000 -0.00001 -0.00001 -3.12709 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00159 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00002 0.00003 3.14123 D119 -3.13982 -0.00000 -0.00000 -0.00001 -0.00001 -3.13982 D120 0.00184 0.00000 0.00000 0.00002 0.00002 0.00186 D121 3.13380 0.00000 0.00000 0.00006 0.00006 3.13385 D122 0.00103 0.00000 -0.00000 0.00001 0.00001 0.00104 D123 -0.00786 0.00000 0.00000 0.00003 0.00003 -0.00783 D124 -3.14063 -0.00000 -0.00000 -0.00002 -0.00002 -3.14065 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.528774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989619 7.932658 6.655186 2 9 0 -2.048512 10.786274 2.831738 3 9 0 2.369592 9.510104 -0.033285 4 8 0 1.063242 8.401873 4.432458 5 7 0 1.116178 11.122793 5.115067 6 7 0 2.082065 10.826708 6.007295 7 7 0 2.796681 12.409148 4.554836 8 7 0 -0.504034 7.371607 6.474160 9 7 0 3.790423 4.335495 11.992499 10 6 0 3.063949 11.625293 5.630511 11 6 0 1.562661 12.059095 4.254290 12 6 0 -0.124548 10.393508 5.118205 13 6 0 -0.076283 9.167876 4.167939 14 6 0 -1.366568 8.305737 4.350759 15 6 0 -1.345563 7.084253 3.427065 16 6 0 -1.491321 7.859252 5.778564 17 6 0 -2.204483 7.262014 8.025249 18 6 0 -0.879895 7.033799 7.754588 19 6 0 3.001895 4.798072 11.275738 20 6 0 0.115761 6.469303 8.673845 21 6 0 -0.119600 6.404914 10.053562 22 6 0 0.820868 5.856408 10.908803 23 6 0 2.028349 5.364818 10.395358 24 6 0 2.278141 5.434553 9.019418 25 6 0 1.329007 5.981894 8.171432 26 6 0 0.036586 9.654018 2.730880 27 6 0 1.163746 9.344289 1.971468 28 6 0 1.277953 9.821986 0.674990 29 6 0 0.301316 10.612577 0.089008 30 6 0 -0.827813 10.929847 0.836426 31 6 0 -0.939418 10.449655 2.130119 32 1 0 4.007973 11.647003 6.157396 33 1 0 0.960317 12.445455 3.443417 34 1 0 0.944296 8.018637 5.319621 35 1 0 -2.230709 8.930535 4.106698 36 1 0 -2.751838 7.052574 8.932897 37 1 0 -1.038944 6.806045 10.468490 38 1 0 0.634291 5.812696 11.976573 39 1 0 3.215092 5.057049 8.623809 40 1 0 1.517006 6.032327 7.104714 41 1 0 1.949446 8.739811 2.406808 42 1 0 0.429815 10.968767 -0.926752 43 1 0 -1.624447 11.544382 0.431879 44 1 0 -0.941869 11.060933 4.837158 45 1 0 -0.279929 10.058413 6.145527 46 1 0 -0.449801 6.490524 3.621297 47 1 0 -2.227590 6.459920 3.592032 48 1 0 -1.333228 7.398116 2.380229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714650 5.418174 0.000000 4 O 4.646112 4.234464 4.783052 0.000000 5 N 5.422776 3.916899 5.538712 2.805737 0.000000 6 N 5.875140 5.210323 6.189080 3.065605 1.347840 7 N 7.611288 5.392465 5.444053 4.367841 2.189214 8 N 2.554541 5.226145 7.428171 2.772426 4.306230 9 N 9.348554 12.634289 13.168706 9.007062 10.025870 10 C 7.164580 5.888492 6.085617 3.978517 2.076535 11 C 6.596593 4.084642 5.052899 3.695462 1.347941 12 C 4.077588 3.013940 5.791285 2.418203 1.439190 13 C 4.024884 2.879988 4.873366 1.398302 2.478046 14 C 2.843215 2.987563 5.884660 2.433083 3.831971 15 C 3.720683 3.814906 5.626823 2.923915 5.021885 16 C 1.737455 4.190669 7.170045 2.938066 4.229656 17 C 1.715597 6.278319 9.534990 4.988532 5.865285 18 C 2.543141 6.299300 8.794442 4.084599 5.260347 19 C 8.189833 11.518086 12.267723 7.973470 9.028393 20 C 3.982433 7.579613 9.494226 4.756249 5.943122 21 C 4.703187 8.664396 10.843558 6.081428 6.940768 22 C 6.076503 9.888170 11.639473 6.962843 7.835139 23 C 6.764813 10.159790 11.227486 6.761014 7.865609 24 C 6.291217 9.254632 9.928237 5.596531 6.996441 25 C 4.975440 7.937382 8.991577 4.461710 5.984605 26 C 5.246064 2.374828 3.619976 2.348885 3.001194 27 C 6.417192 3.624636 2.345334 2.637181 3.612139 28 C 7.585808 4.080047 1.338132 4.022610 4.629531 29 C 7.818371 3.615858 2.346948 4.932880 5.117186 30 C 6.893078 2.343500 3.604922 4.785205 4.703520 31 C 5.569096 1.354869 4.063572 3.674891 3.686259 32 H 7.937912 6.962891 6.750937 4.709322 3.118288 33 H 6.803146 3.489998 4.763381 4.164055 2.137322 34 H 4.155336 4.775591 5.736683 0.973691 3.115633 35 H 2.840157 2.258869 6.215957 3.351972 4.126071 36 H 2.453376 7.187442 10.614184 6.052222 6.789997 37 H 4.428959 8.670723 11.367380 6.587832 7.206803 38 H 6.778208 10.749972 12.685376 7.987584 8.689626 39 H 7.116392 9.699362 9.771890 5.778038 7.315050 40 H 4.911517 7.319238 7.985791 3.600222 5.480164 41 H 6.564646 4.511346 2.593053 2.236699 3.702379 42 H 8.854167 4.505736 2.586255 5.975894 6.082631 43 H 7.323784 2.552231 4.506330 5.753579 5.442520 44 H 4.157477 2.306904 6.090324 3.354824 2.077647 45 H 3.481524 3.826077 6.745243 2.735477 2.035649 46 H 4.211283 4.651102 5.515687 2.569151 5.112881 47 H 3.483182 4.396300 6.601562 3.912426 5.936565 48 H 4.615693 3.492149 4.898613 3.310927 5.229928 6 7 8 9 10 6 N 0.000000 7 N 2.263720 0.000000 8 N 4.340921 6.321024 0.000000 9 N 8.993164 11.022260 7.623150 0.000000 10 C 1.320530 1.357548 5.615700 9.702774 0.000000 11 C 2.204900 1.317448 5.583153 11.157813 2.082314 12 C 2.418116 3.593573 3.333842 9.964057 3.456337 13 C 3.285334 4.348500 2.954354 9.976325 4.247242 14 C 4.581755 5.849125 2.474954 10.037608 5.682138 15 C 5.693170 6.839924 3.174198 10.358604 6.702239 16 C 4.650506 6.370717 1.302454 8.884068 5.912316 17 C 5.929054 7.971725 2.304216 7.761603 7.247714 18 C 5.119805 7.256032 1.376547 6.859490 6.414626 19 C 8.058972 10.155841 6.478408 1.161680 8.859085 20 C 5.473922 7.709430 2.457013 5.391636 6.673674 21 C 6.385285 8.648208 3.727520 4.830140 7.546570 22 C 7.093609 9.338904 4.870037 3.507966 8.134606 23 C 7.006442 9.182844 5.080942 2.591384 7.935351 24 C 6.179536 8.297369 4.239224 3.511999 7.101228 25 C 5.359366 7.519536 2.858684 4.834227 6.427617 26 C 4.036593 4.305308 4.417445 11.320582 4.632355 27 C 4.396450 4.328236 5.191069 11.506890 4.711936 28 C 5.485393 4.904401 6.542951 12.825759 5.567664 29 C 6.184095 5.422004 7.205737 13.902112 6.274232 30 C 5.934299 5.399246 6.674574 13.757599 6.213912 31 C 4.929911 4.865933 5.341781 12.530797 5.446266 32 H 2.098698 2.148555 6.223950 9.357024 1.081323 33 H 3.232976 2.146813 6.088815 12.118901 3.143456 34 H 3.106875 4.826262 1.961955 8.135925 4.194943 35 H 5.080134 6.129945 3.319116 10.934088 6.133280 36 H 6.794840 8.868278 3.346609 7.716532 8.101783 37 H 6.768212 9.004337 4.069480 5.634626 7.966488 38 H 7.928975 10.162247 5.831169 3.484760 8.942148 39 H 6.435749 8.413380 4.879557 3.492809 7.219730 40 H 4.950728 6.985935 2.505170 5.651381 5.987284 41 H 4.163680 4.335420 4.943167 10.708533 4.467704 42 H 7.129594 6.142032 8.281614 14.906409 7.096998 43 H 6.733391 6.106798 7.428091 14.660724 7.000956 44 H 3.250886 3.984237 4.059876 10.900688 4.122437 45 H 2.487650 4.185902 2.716090 9.138197 3.728522 46 H 5.559301 6.814782 2.986315 9.628119 6.538290 47 H 6.593592 7.846248 3.479724 10.549764 7.670519 48 H 6.047733 6.848029 4.177144 11.314910 6.911477 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324566 1.551615 0.000000 14 C 4.762078 2.547621 1.562544 0.000000 15 C 5.821608 3.911777 2.549794 1.531560 0.000000 16 C 5.411923 2.954082 2.511762 1.501180 2.480205 17 C 7.171018 4.752188 4.800041 3.910670 4.681094 18 C 6.593313 4.336901 4.250192 3.666160 4.352798 19 C 10.202675 8.888124 8.893322 8.907442 9.258978 20 C 7.271297 5.300916 5.255699 4.925329 5.481089 21 C 8.272323 6.345601 6.502030 6.139221 6.773106 22 C 9.127219 7.416881 7.563726 7.334306 7.885267 23 C 9.096315 7.600726 7.594306 7.530714 7.930754 24 C 8.191637 6.751563 6.558800 6.582096 6.864922 25 C 7.234015 5.558539 5.305966 5.221486 5.556756 26 C 3.230183 2.504423 1.521254 2.531938 2.999784 27 C 3.569395 3.558443 2.528493 3.625203 3.677384 28 C 4.230498 4.694232 3.802961 4.775330 4.685289 29 C 4.586173 5.051948 4.343664 5.125023 5.128733 30 C 4.321037 4.372170 3.842957 4.418907 4.665626 31 C 3.655517 3.097713 2.557473 3.116100 3.629456 32 H 3.125888 4.441722 5.175437 6.581313 7.545445 33 H 1.081484 2.862226 3.513118 4.834762 5.836081 34 H 4.224051 2.612089 1.920599 2.522145 3.114208 35 H 4.919282 2.756692 2.168325 1.093927 2.157346 36 H 8.097501 5.711074 5.859857 4.948271 5.682676 37 H 8.542785 6.506271 6.797199 6.307381 7.053587 38 H 9.975621 8.282323 8.528593 8.268720 8.867399 39 H 8.417356 7.205571 6.898321 7.057234 7.205226 40 H 6.667003 5.065651 4.582018 4.589953 4.777651 41 H 3.818435 3.793131 2.718161 3.868245 3.826079 42 H 5.414366 6.097520 5.427266 6.178255 6.098945 43 H 5.003341 5.053303 4.690708 5.090476 5.379746 44 H 2.758393 1.091996 2.186494 2.829851 4.238551 45 H 3.312800 1.091706 2.178389 2.733834 4.167881 46 H 5.954803 4.192828 2.757997 2.160457 1.092076 47 H 6.793773 4.714351 3.506112 2.173492 1.093151 48 H 5.798535 4.234358 2.812093 2.169763 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431642 0.000000 18 C 2.227079 1.371084 0.000000 19 C 7.731670 6.613853 5.697830 0.000000 20 C 3.591284 2.536257 1.467999 4.229968 0.000000 21 C 4.719357 3.032394 2.501765 3.717443 1.401128 22 C 5.973019 4.409463 3.771992 2.451855 2.422366 23 C 6.318629 5.208996 4.268144 1.429706 2.800266 24 C 5.530926 4.941852 3.759066 2.453550 2.421986 25 C 4.147835 3.761067 2.481836 3.719772 1.400696 26 C 3.852801 6.226912 5.739611 10.265859 6.742961 27 C 4.873263 7.233885 6.554335 10.517429 7.367881 28 C 6.129248 8.526848 7.908919 11.856962 8.750592 29 C 6.570038 8.971579 8.541898 12.893584 9.534179 30 C 5.856068 8.187026 7.939954 12.698211 9.067079 31 C 4.508430 6.820118 6.580749 11.450619 7.731556 32 H 6.688259 7.830173 6.908251 8.609150 6.949129 33 H 5.700589 7.607708 7.159511 11.135339 7.986554 34 H 2.483599 4.219918 3.197912 7.076799 3.786519 35 H 2.118839 4.259072 4.327748 9.790430 5.694068 36 H 3.491339 1.080411 2.211998 6.608867 2.937760 37 H 4.827970 2.745144 2.728083 4.583883 2.160438 38 H 6.864541 5.076624 4.648549 2.669491 3.407054 39 H 6.172365 5.881491 4.629472 2.673059 3.406291 40 H 3.761165 4.026039 2.677764 4.596272 2.148629 41 H 4.897245 7.141841 6.286048 9.762319 6.913274 42 H 7.636826 10.040810 9.621069 13.913800 10.607321 43 H 6.494995 8.736956 8.632600 13.583263 9.834366 44 H 3.382145 5.117607 4.973233 9.809791 6.076332 45 H 2.537409 3.880350 3.478121 8.047398 4.408023 46 H 2.758982 4.803009 4.190969 8.565574 5.084147 47 H 2.698360 4.505253 4.412764 9.441853 5.596089 48 H 3.433121 5.713480 5.405735 10.231500 6.524712 21 22 23 24 25 21 C 0.000000 22 C 1.384477 0.000000 23 C 2.410873 1.401176 0.000000 24 C 2.785717 2.423094 1.400169 0.000000 25 C 2.412430 2.786961 2.411578 1.385467 0.000000 26 C 8.012662 9.050712 9.006031 7.897732 6.689877 27 C 8.695237 9.599939 9.356584 8.136431 7.054967 28 C 10.079046 10.984793 10.719842 9.480476 8.422919 29 C 10.824691 11.830429 11.693694 10.510565 9.371497 30 C 10.292336 11.397838 11.423677 10.334726 9.106944 31 C 8.933811 10.062893 10.147778 9.108588 7.848828 32 H 7.726348 8.140301 7.832311 7.055354 6.582299 33 H 9.019334 9.958262 9.980261 9.054347 8.016713 34 H 5.113334 5.994116 5.829326 4.705861 3.525501 35 H 6.797112 8.064181 8.390540 7.529039 6.155333 36 H 2.933263 4.254321 5.276125 5.284522 4.287129 37 H 1.085479 2.134148 3.389804 3.870899 3.400425 38 H 2.148730 1.084829 2.155048 3.404409 3.871737 39 H 3.870543 3.404773 2.154407 1.084846 2.148791 40 H 3.393082 3.871260 3.396378 2.145402 1.084332 41 H 8.258665 9.048294 8.672586 7.399958 6.420432 42 H 11.903693 12.898430 12.733803 11.531267 10.414144 43 H 11.011607 12.169576 12.280101 11.238596 9.978219 44 H 7.040277 8.188968 8.494793 7.714655 6.486207 45 H 5.352242 6.446503 6.739366 6.015235 4.828143 46 H 6.441304 7.424584 7.300435 6.139743 4.911883 47 H 6.796913 7.949369 8.099230 7.128079 5.817972 48 H 7.831947 8.930486 8.926186 7.808738 6.529258 26 27 28 29 30 26 C 0.000000 27 C 1.393960 0.000000 28 C 2.407465 1.386396 0.000000 29 C 2.822836 2.428167 1.386445 0.000000 30 C 2.442105 2.787224 2.384883 1.390765 0.000000 31 C 1.395183 2.381239 2.725455 2.394180 1.384443 32 H 5.611142 5.560046 6.390655 7.185727 7.225777 33 H 3.025410 3.438786 3.827228 3.878889 3.505835 34 H 3.193742 3.607719 4.993595 5.873777 5.631567 35 H 2.748988 4.031466 4.988188 5.038080 4.081672 36 H 7.280648 8.309347 9.596973 10.010482 9.180847 37 H 8.314947 9.137500 10.506025 11.136410 10.479837 38 H 10.029748 10.623304 12.008933 12.824349 12.346086 39 H 8.121677 8.175701 9.467886 10.592300 10.558322 40 H 5.868451 6.119158 7.467263 8.466211 8.293088 41 H 2.144722 1.082700 2.149697 3.405258 3.869822 42 H 3.906592 3.402538 2.144766 1.084044 2.166088 43 H 3.408506 3.871016 3.383738 2.166653 1.084407 44 H 2.715362 3.948754 4.877115 4.928637 4.004504 45 H 3.453047 4.474028 5.692949 6.109530 5.407968 46 H 3.322215 3.670074 4.771216 5.480198 5.254140 47 H 4.008783 4.737823 5.665815 5.992588 5.434426 48 H 2.662413 3.192108 3.949842 4.272492 3.887402 31 32 33 34 35 31 C 0.000000 32 H 6.490707 0.000000 33 H 3.052371 4.158295 0.000000 34 H 4.430705 4.822138 4.808026 0.000000 35 H 2.807494 7.106737 4.793460 3.519005 0.000000 36 H 7.816829 8.631756 8.543866 5.258369 5.204854 37 H 9.100233 8.215338 9.227766 5.649290 6.812207 38 H 10.996844 8.904138 10.812702 7.019778 8.936669 39 H 9.407878 7.080914 9.301023 4.984494 8.066284 40 H 7.091784 6.215055 7.405620 2.731297 5.606521 41 H 3.368332 5.172640 3.973001 3.164632 4.516603 42 H 3.389504 7.965448 4.643319 6.927130 6.047181 43 H 2.133475 8.032200 4.069681 6.551286 4.550170 44 H 2.775199 5.156300 2.734544 3.611917 2.594856 45 H 4.087970 4.572730 3.812818 2.518239 3.038828 46 H 4.258879 7.272745 6.122196 2.676367 3.059559 47 H 4.440108 8.507007 6.783176 3.933831 2.523654 48 H 3.086993 7.800542 5.645029 3.769905 2.476787 36 37 38 39 40 36 H 0.000000 37 H 2.313618 0.000000 38 H 4.718805 2.461863 0.000000 39 H 6.299358 4.955669 4.297972 0.000000 40 H 4.754596 4.294940 4.956050 2.478369 0.000000 41 H 8.218192 8.812528 10.093465 7.335919 5.439466 42 H 11.075746 12.220354 13.896858 11.572355 9.489724 43 H 9.680633 11.114325 13.085644 11.515831 9.207508 44 H 6.009825 7.058711 8.999972 8.225914 6.039433 45 H 4.786944 5.462785 7.270695 6.585643 4.512026 46 H 5.816216 6.879731 8.452534 6.364858 4.026471 47 H 5.399159 6.987014 8.883118 7.543847 5.152065 48 H 6.713368 8.115240 9.923431 8.071561 5.684186 41 42 43 44 45 41 H 0.000000 42 H 4.288373 0.000000 43 H 4.953653 2.529269 0.000000 44 H 4.433273 5.925594 4.483985 0.000000 45 H 4.548279 7.165864 6.054883 1.776243 0.000000 46 H 3.505804 6.443069 6.090457 4.754901 4.373834 47 H 4.904110 6.914544 6.016819 4.936875 4.823160 48 H 3.546379 5.176291 4.590468 4.427853 4.729068 46 47 48 46 H 0.000000 47 H 1.778294 0.000000 48 H 1.773250 1.774419 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340532 0.0735370 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086529041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712375438 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000010 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007431 -0.000001465 -0.000003457 2 9 0.000005610 0.000000511 -0.000000905 3 9 0.000001222 0.000000177 0.000000509 4 8 -0.000002986 -0.000004886 0.000007041 5 7 -0.000000657 0.000002855 -0.000001477 6 7 -0.000001692 -0.000004061 0.000005962 7 7 -0.000006018 0.000003795 -0.000003771 8 7 0.000000539 -0.000001553 0.000005317 9 7 0.000000129 -0.000001323 0.000002027 10 6 0.000000453 -0.000000779 0.000003250 11 6 -0.000000167 0.000002111 -0.000005139 12 6 -0.000004623 -0.000005294 -0.000001547 13 6 0.000005064 0.000006818 0.000003033 14 6 -0.000000819 0.000000040 -0.000002493 15 6 -0.000001867 -0.000001368 -0.000005251 16 6 -0.000008149 -0.000001579 0.000009425 17 6 0.000004896 -0.000002311 0.000000839 18 6 -0.000003898 0.000004231 -0.000006721 19 6 0.000001618 0.000002715 0.000001280 20 6 -0.000006419 0.000002916 -0.000004934 21 6 0.000000943 0.000000181 0.000003900 22 6 -0.000004441 0.000000947 0.000000413 23 6 -0.000000595 -0.000002483 0.000002639 24 6 0.000000593 -0.000001321 -0.000002530 25 6 0.000002796 0.000000239 -0.000000699 26 6 -0.000004926 -0.000000273 0.000006639 27 6 0.000004039 -0.000001384 -0.000000547 28 6 0.000001582 0.000003005 -0.000005610 29 6 -0.000000195 0.000002099 -0.000000262 30 6 0.000000023 -0.000000659 -0.000001365 31 6 -0.000007767 -0.000000258 0.000001495 32 1 0.000002141 0.000000423 0.000002079 33 1 0.000000732 0.000000104 0.000002184 34 1 0.000000754 0.000003617 -0.000008370 35 1 0.000002704 -0.000001651 0.000001139 36 1 -0.000000190 -0.000001123 -0.000002234 37 1 0.000000880 -0.000001956 -0.000000712 38 1 -0.000000661 -0.000000205 -0.000001743 39 1 0.000001248 0.000000119 -0.000000683 40 1 -0.000000325 0.000000637 -0.000002341 41 1 0.000002660 -0.000000428 0.000001862 42 1 0.000000294 0.000000019 0.000001746 43 1 0.000001824 -0.000000740 0.000000643 44 1 0.000001389 0.000000764 -0.000001318 45 1 -0.000000200 -0.000000663 -0.000000582 46 1 0.000002554 -0.000000574 -0.000000193 47 1 0.000000863 0.000000485 0.000000245 48 1 0.000001614 -0.000000471 0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009425 RMS 0.000003067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009133 RMS 0.000001828 Search for a local minimum. Step number 180 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= 1.68D-09 DEPred=-1.53D-11 R=-1.10D+02 Trust test=-1.10D+02 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00018 0.00211 0.00241 0.00270 0.00389 Eigenvalues --- 0.00460 0.00754 0.00839 0.01021 0.01325 Eigenvalues --- 0.01529 0.01602 0.01757 0.01836 0.01947 Eigenvalues --- 0.01982 0.02007 0.02077 0.02130 0.02145 Eigenvalues --- 0.02152 0.02161 0.02198 0.02214 0.02237 Eigenvalues --- 0.02260 0.02302 0.02363 0.02429 0.02490 Eigenvalues --- 0.02640 0.02965 0.03343 0.03975 0.04522 Eigenvalues --- 0.04659 0.04919 0.05042 0.05070 0.05448 Eigenvalues --- 0.05525 0.05551 0.05640 0.06160 0.06394 Eigenvalues --- 0.06809 0.07687 0.08211 0.09113 0.10787 Eigenvalues --- 0.11552 0.12421 0.12940 0.13317 0.13998 Eigenvalues --- 0.14222 0.14583 0.14888 0.15043 0.15391 Eigenvalues --- 0.15425 0.15670 0.15922 0.16077 0.16261 Eigenvalues --- 0.17383 0.17691 0.18286 0.18952 0.20293 Eigenvalues --- 0.20659 0.21037 0.21560 0.21797 0.22067 Eigenvalues --- 0.22159 0.22719 0.22905 0.23187 0.23630 Eigenvalues --- 0.24179 0.24813 0.24885 0.25305 0.25774 Eigenvalues --- 0.26692 0.27232 0.28740 0.30078 0.30745 Eigenvalues --- 0.30964 0.31615 0.32044 0.33040 0.33304 Eigenvalues --- 0.33878 0.33974 0.34222 0.34457 0.34817 Eigenvalues --- 0.34974 0.35226 0.35380 0.35542 0.35611 Eigenvalues --- 0.35734 0.35864 0.36292 0.36480 0.36711 Eigenvalues --- 0.37153 0.38232 0.38313 0.39404 0.39719 Eigenvalues --- 0.41210 0.42981 0.43755 0.44297 0.44611 Eigenvalues --- 0.45474 0.45886 0.46254 0.47213 0.47496 Eigenvalues --- 0.47921 0.48151 0.48520 0.49111 0.50060 Eigenvalues --- 0.51019 0.52238 0.53854 0.54732 0.56463 Eigenvalues --- 0.58585 0.63769 1.24505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.49201857D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80450675D-04 Quartic linear search produced a step of -0.99213. Iteration 1 RMS(Cart)= 0.00017771 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28331 -0.00001 -0.00004 0.00001 -0.00003 3.28329 R2 3.24201 -0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56033 -0.00000 -0.00001 0.00001 -0.00000 2.56033 R4 2.52870 0.00000 -0.00000 -0.00002 -0.00002 2.52869 R5 2.64241 -0.00000 -0.00001 -0.00000 -0.00001 2.64240 R6 1.84001 -0.00001 -0.00002 0.00000 -0.00001 1.84000 R7 2.54705 0.00000 0.00001 0.00002 0.00002 2.54707 R8 2.54724 0.00000 0.00000 0.00001 0.00001 2.54725 R9 2.71968 0.00000 0.00000 0.00001 0.00002 2.71970 R10 2.49544 0.00000 0.00001 -0.00000 0.00000 2.49544 R11 2.56539 0.00001 0.00001 0.00000 0.00002 2.56541 R12 2.48962 -0.00000 -0.00001 -0.00000 -0.00001 2.48961 R13 2.46128 -0.00000 0.00000 -0.00003 -0.00002 2.46126 R14 2.60130 -0.00001 -0.00002 -0.00003 -0.00005 2.60124 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04340 0.00000 0.00001 0.00001 0.00002 2.04342 R17 2.04371 -0.00000 -0.00000 -0.00001 -0.00001 2.04370 R18 2.93213 -0.00001 -0.00002 -0.00002 -0.00005 2.93208 R19 2.06357 -0.00000 -0.00000 0.00002 0.00002 2.06359 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00001 2.06302 R21 2.95278 0.00000 0.00001 -0.00000 0.00000 2.95278 R22 2.87475 -0.00000 -0.00001 -0.00000 -0.00001 2.87474 R23 2.89423 0.00000 0.00001 -0.00001 -0.00000 2.89423 R24 2.83682 0.00000 0.00001 0.00001 0.00002 2.83684 R25 2.06722 -0.00000 -0.00001 -0.00000 -0.00001 2.06721 R26 2.06372 0.00000 0.00000 -0.00001 -0.00000 2.06372 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00001 -0.00000 -0.00001 2.06536 R29 2.59097 -0.00001 -0.00001 -0.00003 -0.00004 2.59094 R30 2.04168 -0.00000 -0.00000 0.00002 0.00002 2.04170 R31 2.77412 -0.00000 -0.00001 -0.00003 -0.00004 2.77408 R32 2.70175 0.00000 0.00001 0.00000 0.00001 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64693 0.00000 0.00001 -0.00001 -0.00000 2.64693 R35 2.61628 -0.00000 -0.00001 0.00001 0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 0.00001 0.00001 2.05127 R37 2.64784 0.00000 0.00001 -0.00001 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 -0.00000 -0.00001 2.05002 R39 2.64594 0.00001 0.00001 0.00000 0.00001 2.64595 R40 2.61815 0.00000 0.00001 0.00001 0.00001 2.61817 R41 2.05006 0.00000 0.00000 0.00000 0.00001 2.05007 R42 2.04909 0.00000 0.00001 -0.00000 0.00000 2.04909 R43 2.63420 0.00001 0.00001 0.00000 0.00002 2.63422 R44 2.63651 0.00000 0.00000 0.00001 0.00002 2.63653 R45 2.61991 0.00001 0.00001 -0.00003 -0.00002 2.61989 R46 2.04601 0.00000 0.00001 -0.00002 -0.00001 2.04600 R47 2.62000 0.00000 0.00000 -0.00002 -0.00001 2.61999 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00001 0.00001 2.61623 R51 2.04923 -0.00000 -0.00000 0.00001 0.00000 2.04924 A1 1.56255 -0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 0.00001 0.00001 1.86338 A3 1.91553 0.00000 0.00001 0.00000 0.00001 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00005 -0.00005 2.10017 A5 2.26391 -0.00000 -0.00001 0.00005 0.00004 2.26395 A6 1.78352 -0.00000 -0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96241 -0.00000 -0.00001 -0.00000 -0.00001 1.96240 A9 2.01405 -0.00000 -0.00000 0.00001 0.00001 2.01406 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 -0.00001 -0.00001 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00001 1.92745 A13 2.14417 0.00000 0.00000 0.00003 0.00003 2.14419 A14 2.21157 0.00000 -0.00000 -0.00002 -0.00002 2.21154 A15 1.95209 0.00000 0.00000 0.00001 0.00001 1.95210 A16 1.91238 -0.00000 -0.00002 0.00002 -0.00000 1.91237 A17 1.85490 0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 -0.00000 -0.00000 -0.00002 -0.00003 1.92668 A19 1.91589 -0.00000 0.00001 -0.00000 0.00000 1.91590 A20 1.89998 0.00000 0.00001 0.00001 0.00003 1.90000 A21 1.92007 0.00000 0.00002 -0.00004 -0.00002 1.92005 A22 1.92682 -0.00000 -0.00001 0.00001 0.00000 1.92683 A23 1.86847 0.00000 0.00000 -0.00000 0.00000 1.86848 A24 1.91611 -0.00000 -0.00001 -0.00001 -0.00002 1.91609 A25 1.90543 -0.00000 0.00000 -0.00001 -0.00001 1.90542 A26 1.92636 0.00000 -0.00001 0.00005 0.00004 1.92639 A27 1.93709 0.00000 0.00001 -0.00001 -0.00000 1.93709 A28 1.92198 -0.00000 -0.00000 -0.00002 -0.00002 1.92196 A29 1.88711 0.00000 -0.00001 0.00002 0.00002 1.88713 A30 1.91512 0.00000 0.00001 0.00003 0.00004 1.91516 A31 1.90900 -0.00000 0.00000 -0.00002 -0.00002 1.90899 A32 1.89276 -0.00000 -0.00001 -0.00001 -0.00002 1.89274 A33 1.91515 -0.00000 -0.00000 0.00003 0.00003 1.91517 A34 1.93202 -0.00000 -0.00001 -0.00002 -0.00003 1.93199 A35 1.92707 0.00000 -0.00000 0.00001 0.00001 1.92708 A36 1.90125 0.00000 0.00001 0.00001 0.00001 1.90127 A37 1.89360 -0.00000 -0.00000 -0.00002 -0.00002 1.89357 A38 1.89406 0.00000 0.00001 -0.00000 0.00001 1.89407 A39 1.98236 0.00000 0.00001 -0.00001 0.00000 1.98236 A40 2.14002 0.00000 0.00001 -0.00001 0.00000 2.14003 A41 2.16075 -0.00000 -0.00001 0.00001 -0.00000 2.16075 A42 1.92788 -0.00000 -0.00001 -0.00002 -0.00003 1.92785 A43 2.11159 0.00000 0.00000 0.00002 0.00002 2.11161 A44 2.24338 0.00000 0.00001 0.00000 0.00001 2.24340 A45 1.98948 0.00000 0.00001 0.00003 0.00004 1.98952 A46 2.08478 -0.00000 -0.00000 0.00001 0.00001 2.08479 A47 2.20885 -0.00000 -0.00001 -0.00004 -0.00005 2.20879 A48 2.11808 -0.00000 -0.00000 -0.00002 -0.00002 2.11806 A49 2.09056 0.00000 0.00001 0.00001 0.00002 2.09058 A50 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07455 A51 2.10877 0.00000 0.00000 0.00000 0.00001 2.10877 A52 2.09636 -0.00000 0.00000 -0.00002 -0.00002 2.09634 A53 2.07785 -0.00000 -0.00000 0.00002 0.00002 2.07787 A54 2.09212 0.00000 0.00000 0.00000 0.00001 2.09212 A55 2.10268 -0.00000 -0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 -0.00000 -0.00000 0.00001 0.00001 2.08835 A57 2.09467 -0.00000 -0.00001 0.00000 -0.00001 2.09466 A58 2.09831 0.00000 0.00002 0.00000 0.00002 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A60 2.09316 -0.00000 -0.00000 0.00001 0.00001 2.09316 A61 2.08875 0.00000 0.00000 -0.00001 -0.00000 2.08875 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10751 -0.00000 0.00000 -0.00001 -0.00000 2.10751 A64 2.07928 -0.00000 -0.00001 -0.00001 -0.00002 2.07926 A65 2.09638 0.00000 0.00001 0.00001 0.00002 2.09640 A66 2.09858 0.00000 0.00000 0.00002 0.00002 2.09861 A67 2.13779 -0.00000 -0.00000 -0.00001 -0.00002 2.13778 A68 2.04630 -0.00000 -0.00000 -0.00001 -0.00001 2.04630 A69 2.09382 -0.00000 -0.00000 0.00001 0.00001 2.09383 A70 2.08494 0.00000 -0.00000 -0.00001 -0.00001 2.08493 A71 2.10435 0.00000 0.00000 0.00000 0.00001 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07585 0.00000 0.00001 -0.00001 0.00000 2.07585 A74 2.13375 -0.00000 -0.00000 0.00001 0.00000 2.13376 A75 2.06559 0.00000 0.00000 0.00000 0.00001 2.06559 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-0.00044 D118 3.14123 -0.00000 -0.00002 0.00003 0.00001 3.14123 D119 -3.13982 0.00000 0.00001 0.00001 0.00001 -3.13981 D120 0.00186 -0.00000 -0.00002 0.00002 -0.00000 0.00186 D121 3.13385 -0.00000 -0.00006 0.00007 0.00001 3.13386 D122 0.00104 -0.00000 -0.00001 -0.00003 -0.00003 0.00101 D123 -0.00783 -0.00000 -0.00003 0.00005 0.00003 -0.00781 D124 -3.14065 0.00000 0.00002 -0.00004 -0.00002 -3.14066 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001185 0.000006 NO RMS Displacement 0.000178 0.000004 NO Predicted change in Energy=-1.792460D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989510 7.932699 6.655231 2 9 0 -2.048583 10.786170 2.831721 3 9 0 2.369601 9.510297 -0.033308 4 8 0 1.063281 8.401930 4.432433 5 7 0 1.116124 11.122822 5.115047 6 7 0 2.081940 10.826810 6.007394 7 7 0 2.796632 12.409202 4.554900 8 7 0 -0.503951 7.371648 6.474163 9 7 0 3.790199 4.335350 11.992706 10 6 0 3.063839 11.625389 5.630631 11 6 0 1.562649 12.059110 4.254267 12 6 0 -0.124579 10.393477 5.118172 13 6 0 -0.076271 9.167879 4.167904 14 6 0 -1.366526 8.305695 4.350744 15 6 0 -1.345487 7.084210 3.427054 16 6 0 -1.491248 7.859259 5.778580 17 6 0 -2.204355 7.262062 8.025288 18 6 0 -0.879797 7.033860 7.754571 19 6 0 3.001815 4.797952 11.275804 20 6 0 0.115824 6.469324 8.673811 21 6 0 -0.119453 6.405187 10.053556 22 6 0 0.820961 5.856619 10.908818 23 6 0 2.028314 5.364713 10.395376 24 6 0 2.278017 5.434182 9.019398 25 6 0 1.328933 5.981590 8.171387 26 6 0 0.036603 9.654056 2.730863 27 6 0 1.163771 9.344383 1.971425 28 6 0 1.277945 9.822095 0.674959 29 6 0 0.301257 10.612611 0.088980 30 6 0 -0.827895 10.929809 0.836394 31 6 0 -0.939461 10.449637 2.130105 32 1 0 4.007848 11.647115 6.157562 33 1 0 0.960371 12.445464 3.443351 34 1 0 0.944413 8.018800 5.319643 35 1 0 -2.230698 8.930442 4.106685 36 1 0 -2.751706 7.052535 8.932928 37 1 0 -1.038714 6.806540 10.468464 38 1 0 0.634431 5.813112 11.976601 39 1 0 3.214865 5.056422 8.623779 40 1 0 1.516853 6.031835 7.104644 41 1 0 1.949505 8.739956 2.406763 42 1 0 0.429709 10.968807 -0.926781 43 1 0 -1.624576 11.544284 0.431840 44 1 0 -0.941929 11.060870 4.837104 45 1 0 -0.279938 10.058367 6.145488 46 1 0 -0.449767 6.490434 3.621333 47 1 0 -2.227563 6.459932 3.591967 48 1 0 -1.333055 7.398065 2.380220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862805 0.000000 3 F 8.714668 5.418173 0.000000 4 O 4.646087 4.234452 4.783073 0.000000 5 N 5.422664 3.916923 5.538682 2.805710 0.000000 6 N 5.874962 5.210353 6.189187 3.065650 1.347852 7 N 7.611170 5.392559 5.444048 4.367807 2.189211 8 N 2.554519 5.226111 7.428210 2.772428 4.306175 9 N 9.348477 12.634402 13.169024 9.007268 10.026098 10 C 7.164412 5.888552 6.085703 3.978517 2.076534 11 C 6.596518 4.084729 5.052812 3.695413 1.347947 12 C 4.077476 3.013945 5.791259 2.418162 1.439201 13 C 4.024851 2.879977 4.873368 1.398297 2.478042 14 C 2.843214 2.987539 5.884694 2.433085 3.831961 15 C 3.720735 3.814876 5.626889 2.923925 5.021877 16 C 1.737441 4.190634 7.170085 2.938064 4.229600 17 C 1.715599 6.278275 9.535020 4.988522 5.865198 18 C 2.543099 6.299234 8.794452 4.084577 5.260266 19 C 8.189768 11.518151 12.267921 7.973599 9.028551 20 C 3.982365 7.579567 9.494258 4.756251 5.943100 21 C 4.703098 8.664263 10.843520 6.081354 6.940577 22 C 6.076413 9.888086 11.639491 6.962822 7.835036 23 C 6.764746 10.159831 11.227635 6.761114 7.865734 24 C 6.291162 9.254761 9.928473 5.596727 6.996755 25 C 4.975390 7.937483 8.991762 4.461882 5.984878 26 C 5.246055 2.374838 3.619971 2.348878 3.001163 27 C 6.417214 3.624649 2.345316 2.637210 3.612130 28 C 7.585819 4.080056 1.338123 4.022631 4.629521 29 C 7.818358 3.615868 2.346934 4.932887 5.117195 30 C 6.893048 2.343511 3.604910 4.785209 4.703546 31 C 5.569061 1.354869 4.063571 3.674887 3.686257 32 H 7.937732 6.962959 6.751052 4.709328 3.118299 33 H 6.803145 3.490151 4.763223 4.164018 2.137337 34 H 4.155353 4.775576 5.736707 0.973684 3.115494 35 H 2.840136 2.258855 6.215989 3.351975 4.126081 36 H 2.453394 7.187429 10.614224 6.052227 6.789960 37 H 4.428836 8.670475 11.367239 6.587665 7.206434 38 H 6.778096 10.749824 12.685342 7.987513 8.689417 39 H 7.116348 9.699579 9.772237 5.778331 7.315539 40 H 4.911473 7.319420 7.986065 3.600526 5.480623 41 H 6.564679 4.511351 2.593039 2.236738 3.702348 42 H 8.854147 4.505733 2.586258 5.975906 6.082646 43 H 7.323741 2.552243 4.506319 5.753582 5.442563 44 H 4.157358 2.306882 6.090273 3.354786 2.077661 45 H 3.481391 3.826076 6.745217 2.735431 2.035648 46 H 4.211289 4.651134 5.515869 2.569244 5.112946 47 H 3.483272 4.396174 6.601611 3.912467 5.936545 48 H 4.615776 3.492147 4.898603 3.310854 5.229874 6 7 8 9 10 6 N 0.000000 7 N 2.263734 0.000000 8 N 4.340835 6.320947 0.000000 9 N 8.993395 11.022487 7.623198 0.000000 10 C 1.320532 1.357557 5.615601 9.703003 0.000000 11 C 2.204922 1.317444 5.583106 11.158041 2.082322 12 C 2.418102 3.593591 3.333779 9.964216 3.456332 13 C 3.285370 4.348508 2.954350 9.976495 4.247260 14 C 4.581750 5.849132 2.474953 10.037682 5.682132 15 C 5.693195 6.839937 3.174221 10.358663 6.702255 16 C 4.650418 6.370659 1.302442 8.884086 5.912228 17 C 5.928882 7.971607 2.304207 7.761490 7.247542 18 C 5.119666 7.255917 1.376520 6.859490 6.414478 19 C 8.059121 10.155972 6.478430 1.161680 8.859216 20 C 5.473853 7.709365 2.456982 5.391655 6.673585 21 C 6.385007 8.647946 3.727457 4.830105 7.546266 22 C 7.093435 9.338731 4.869996 3.507913 8.134400 23 C 7.006551 9.182935 5.080951 2.591388 7.935437 24 C 6.179890 8.297687 4.239262 3.512077 7.101570 25 C 5.359668 7.519795 2.858722 4.834296 6.427893 26 C 4.036634 4.305311 4.417452 11.320771 4.632383 27 C 4.396553 4.328245 5.191111 11.507155 4.712011 28 C 5.485501 4.904434 6.542982 12.826036 5.567762 29 C 6.184201 5.422092 7.205745 13.902353 6.274351 30 C 5.934391 5.399360 6.674571 13.757798 6.214028 31 C 4.929959 4.865996 5.341771 12.530965 5.446328 32 H 2.098708 2.148568 6.223840 9.357253 1.081333 33 H 3.232998 2.146791 6.088815 12.119132 3.143453 34 H 3.106749 4.826094 1.962009 8.136096 4.194779 35 H 5.080133 6.129985 3.319103 10.934139 6.133292 36 H 6.794706 8.868205 3.346604 7.716337 8.101649 37 H 6.767732 9.003885 4.069368 5.634581 7.965983 38 H 7.928674 10.161947 5.831104 3.484668 8.941807 39 H 6.436331 8.413921 4.879622 3.492939 7.220323 40 H 4.951269 6.986404 2.505246 5.651487 5.987798 41 H 4.163778 4.335377 4.943223 10.708829 4.467751 42 H 7.129714 6.142141 8.281621 14.906670 7.097141 43 H 6.733486 6.106946 7.428079 14.660905 7.001088 44 H 3.250869 3.984279 4.059821 10.900839 4.122444 45 H 2.487578 4.185891 2.716002 9.138320 3.728469 46 H 5.559405 6.814872 2.986322 9.628167 6.538385 47 H 6.593613 7.846247 3.479816 10.549869 7.670530 48 H 6.047717 6.847996 4.177138 11.314939 6.911449 11 12 13 14 15 11 C 0.000000 12 C 2.523371 0.000000 13 C 3.324565 1.551591 0.000000 14 C 4.762090 2.547590 1.562546 0.000000 15 C 5.821612 3.911745 2.549793 1.531559 0.000000 16 C 5.411891 2.954011 2.511757 1.501192 2.480246 17 C 7.170954 4.752110 4.800030 3.910678 4.681137 18 C 6.593240 4.336817 4.250162 3.666131 4.352793 19 C 10.202822 8.888231 8.893431 8.907476 9.258989 20 C 7.271270 5.300880 5.255692 4.925295 5.481056 21 C 8.272126 6.345431 6.501941 6.139152 6.773091 22 C 9.127105 7.416785 7.563689 7.334263 7.885256 23 C 9.096428 7.600808 7.594390 7.530730 7.930745 24 C 8.191941 6.751787 6.558976 6.582144 6.864888 25 C 7.234272 5.558737 5.306120 5.221521 5.556706 26 C 3.230148 2.504390 1.521248 2.531968 2.999827 27 C 3.569344 3.558436 2.528513 3.625250 3.677446 28 C 4.230453 4.694219 3.802968 4.775363 4.685343 29 C 4.586184 5.051944 4.343662 5.125036 5.128754 30 C 4.321097 4.372178 3.842954 4.418909 4.665625 31 C 3.655546 3.097698 2.557464 3.116104 3.629467 32 H 3.125903 4.441722 5.175460 6.581306 7.545461 33 H 1.081477 2.862306 3.513143 4.834822 5.836120 34 H 4.223902 2.611977 1.920595 2.522205 3.114321 35 H 4.919331 2.756686 2.168335 1.093922 2.157330 36 H 8.097489 5.711046 5.859871 4.948287 5.682702 37 H 8.542414 6.505950 6.797005 6.307252 7.053557 38 H 9.975396 8.282142 8.528500 8.268646 8.867385 39 H 8.417843 7.205922 6.898585 7.057319 7.205184 40 H 6.667443 5.065994 4.582277 4.590021 4.777568 41 H 3.818339 3.793112 2.718181 3.868295 3.826155 42 H 5.414386 6.097516 5.427262 6.178260 6.098959 43 H 5.003438 5.053321 4.690706 5.090467 5.379726 44 H 2.758459 1.092005 2.186460 2.829809 4.238506 45 H 3.312826 1.091702 2.178369 2.733796 4.167840 46 H 5.954878 4.192853 2.758070 2.160477 1.092075 47 H 6.793757 4.714300 3.506100 2.173469 1.093150 48 H 5.798491 4.234299 2.812038 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431638 0.000000 18 C 2.227038 1.371065 0.000000 19 C 7.731667 6.613765 5.697830 0.000000 20 C 3.591234 2.536187 1.467979 4.229988 0.000000 21 C 4.719276 3.032312 2.501736 3.717446 1.401130 22 C 5.972957 4.409370 3.771968 2.451852 2.422371 23 C 6.318614 5.208909 4.268138 1.429712 2.800280 24 C 5.530937 4.941767 3.759061 2.453576 2.421989 25 C 4.147841 3.760994 2.481832 3.719803 1.400695 26 C 3.852817 6.226914 5.739587 10.265974 6.742953 27 C 4.873310 7.233919 6.554347 10.517599 7.367912 28 C 6.129282 8.526870 7.908920 11.857135 8.750613 29 C 6.570051 8.971580 8.541876 12.893731 9.534177 30 C 5.856067 8.187015 7.939918 12.698332 9.067063 31 C 4.508425 6.820100 6.580707 11.450720 7.731533 32 H 6.688164 7.829978 6.908085 8.609270 6.949020 33 H 5.700615 7.607713 7.159490 11.135495 7.986565 34 H 2.483650 4.219941 3.197924 7.076906 3.786538 35 H 2.118832 4.259065 4.327705 9.790450 5.694023 36 H 3.491342 1.080419 2.211994 6.608722 2.937687 37 H 4.827838 2.745055 2.728029 4.583895 2.160429 38 H 6.864452 5.076518 4.648510 2.669489 3.407050 39 H 6.172402 5.881409 4.629474 2.673094 3.406295 40 H 3.761196 4.025970 2.677758 4.596319 2.148619 41 H 4.897301 7.141887 6.286077 9.762512 6.913324 42 H 7.636834 10.040807 9.621045 13.913959 10.607320 43 H 6.494983 8.736934 8.632555 13.583373 9.834342 44 H 3.382077 5.117536 4.973157 9.809898 6.076303 45 H 2.537316 3.880251 3.478020 8.047484 4.407978 46 H 2.758999 4.803000 4.190931 8.565561 5.084080 47 H 2.698435 4.505362 4.412838 9.441923 5.596131 48 H 3.433157 5.713532 5.405713 10.231475 6.524652 21 22 23 24 25 21 C 0.000000 22 C 1.384478 0.000000 23 C 2.410877 1.401176 0.000000 24 C 2.785713 2.423092 1.400176 0.000000 25 C 2.412430 2.786966 2.411597 1.385475 0.000000 26 C 8.012574 9.050673 9.006116 7.897908 6.690024 27 C 8.695193 9.599948 9.356717 8.136654 7.055153 28 C 10.078991 10.984794 10.719972 9.480695 8.423094 29 C 10.824611 11.830404 11.693800 10.510760 9.371648 30 C 10.292239 11.397794 11.423763 10.334901 9.107080 31 C 8.933703 10.062837 10.147849 9.108749 7.848958 32 H 7.726008 8.140057 7.832382 7.055704 6.582572 33 H 9.019190 9.958188 9.980390 9.054644 8.016971 34 H 5.113266 5.994092 5.829415 4.706053 3.525694 35 H 6.797024 8.064119 8.390544 7.529083 6.155363 36 H 2.933193 4.254210 5.275991 5.284379 4.287013 37 H 1.085483 2.134163 3.389818 3.870900 3.400420 38 H 2.148720 1.084826 2.155051 3.404411 3.871740 39 H 3.870543 3.404775 2.154415 1.084850 2.148798 40 H 3.393077 3.871266 3.396404 2.145423 1.084333 41 H 8.258643 9.048325 8.672740 7.400203 6.420637 42 H 11.903614 12.898409 12.733917 11.531470 10.414298 43 H 11.011500 12.169521 12.280177 11.238760 9.978344 44 H 7.040115 8.188878 8.494877 7.714872 6.486396 45 H 5.352053 6.446392 6.739433 6.015445 4.828337 46 H 6.441263 7.424548 7.300397 6.139673 4.911791 47 H 6.797003 7.949452 8.099282 7.128073 5.817952 48 H 7.831903 8.930443 8.926143 7.808672 6.529180 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407470 1.386387 0.000000 29 C 2.822838 2.428154 1.386437 0.000000 30 C 2.442113 2.787222 2.384881 1.390765 0.000000 31 C 1.395192 2.381250 2.725463 2.394188 1.384450 32 H 5.611180 5.560135 6.390774 7.185868 7.225910 33 H 3.025384 3.438699 3.827129 3.878864 3.505900 34 H 3.193739 3.607750 4.993617 5.873785 5.631570 35 H 2.749028 4.031514 4.988223 5.038099 4.081683 36 H 7.280672 8.309395 9.597010 10.010502 9.180859 37 H 8.314754 9.137356 10.505866 11.136220 10.479627 38 H 10.029652 10.623259 12.008879 12.824264 12.345980 39 H 8.121948 8.176026 9.468212 10.592598 10.558596 40 H 5.868696 6.119443 7.467530 8.466448 8.293308 41 H 2.144718 1.082695 2.149689 3.405242 3.869815 42 H 3.906593 3.402529 2.144767 1.084042 2.166073 43 H 3.408516 3.871016 3.383736 2.166656 1.084409 44 H 2.715309 3.948724 4.877075 4.928604 4.004481 45 H 3.453018 4.474022 5.692936 6.109523 5.407971 46 H 3.322348 3.670248 4.771381 5.480319 5.254229 47 H 4.008787 4.737864 5.665833 5.992545 5.434341 48 H 2.662407 3.192085 3.949831 4.272478 3.887391 31 32 33 34 35 31 C 0.000000 32 H 6.490780 0.000000 33 H 3.052426 4.158295 0.000000 34 H 4.430700 4.821972 4.807919 0.000000 35 H 2.807510 7.106748 4.793570 3.519046 0.000000 36 H 7.816836 8.631593 8.543925 5.258401 5.204863 37 H 9.100013 8.214794 9.227461 5.649135 6.812049 38 H 10.996726 8.903750 10.812525 7.019703 8.936570 39 H 9.408134 7.081545 9.301479 4.984771 8.066369 40 H 7.092002 6.215577 7.406037 2.731656 5.606587 41 H 3.368334 5.172702 3.972870 3.164672 4.516649 42 H 3.389502 7.965620 4.643294 6.927142 6.047188 43 H 2.133480 8.032351 4.069800 6.551287 4.550169 44 H 2.775149 5.156315 2.734666 3.611831 2.594833 45 H 4.087953 4.572677 3.812892 2.518113 3.038815 46 H 4.258973 7.272837 6.122300 2.676546 3.059562 47 H 4.440044 8.507026 6.783186 3.934001 2.523561 48 H 3.087000 7.800512 5.645024 3.769931 2.476817 36 37 38 39 40 36 H 0.000000 37 H 2.313596 0.000000 38 H 4.718691 2.461868 0.000000 39 H 6.299206 4.955674 4.297980 0.000000 40 H 4.754477 4.294925 4.956054 2.478395 0.000000 41 H 8.218248 8.812411 10.093446 7.336269 5.439779 42 H 11.075760 12.220162 13.896776 11.572666 9.489962 43 H 9.680636 11.114102 13.085524 11.516093 9.207713 44 H 6.009810 7.058393 8.999794 8.226253 6.039747 45 H 4.786907 5.462439 7.270498 6.585972 4.512361 46 H 5.816178 6.879680 8.452500 6.364777 4.026334 47 H 5.399237 6.987110 8.883213 7.543805 5.151973 48 H 6.713414 8.115185 9.923386 8.071486 5.684078 41 42 43 44 45 41 H 0.000000 42 H 4.288365 0.000000 43 H 4.953648 2.529251 0.000000 44 H 4.433238 5.925558 4.483977 0.000000 45 H 4.548263 7.165856 6.054897 1.776264 0.000000 46 H 3.506000 6.443186 6.090520 4.754914 4.373825 47 H 4.904194 6.914488 6.016696 4.936785 4.823116 48 H 3.546347 5.176273 4.590458 4.427799 4.729007 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773232 1.774420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340599 0.0735354 0.0657708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5095845269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4721692840 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000093 0.000056 -0.000058 Rot= 1.000000 -0.000002 0.000001 -0.000002 Ang= -0.00 deg. B after Tr= 0.000097 0.000058 -0.000057 Rot= 1.000000 -0.000002 0.000002 -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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002622 -0.000001673 -0.000002672 2 9 0.000007454 0.000001625 -0.000002160 3 9 0.000008057 -0.000002261 -0.000004652 4 8 0.000002435 -0.000007679 0.000000891 5 7 -0.000005426 -0.000000441 0.000008103 6 7 -0.000000261 0.000000928 -0.000011595 7 7 0.000000814 -0.000001708 0.000003224 8 7 0.000013536 -0.000005259 -0.000003646 9 7 0.000003960 -0.000000667 -0.000000794 10 6 0.000006471 0.000003141 0.000004158 11 6 -0.000000483 -0.000004492 0.000005072 12 6 -0.000008040 0.000014749 -0.000006747 13 6 0.000008676 0.000006745 0.000005483 14 6 0.000003817 0.000000745 -0.000000378 15 6 -0.000003164 -0.000003030 0.000000106 16 6 -0.000013993 0.000003692 -0.000010880 17 6 -0.000017932 0.000000908 0.000000567 18 6 0.000006233 -0.000004136 0.000008576 19 6 -0.000008443 0.000001841 0.000002809 20 6 0.000003867 -0.000003162 0.000007932 21 6 -0.000001380 -0.000002562 0.000002225 22 6 -0.000006311 0.000002345 0.000000577 23 6 0.000003512 -0.000000250 -0.000005467 24 6 0.000000364 -0.000000374 -0.000002515 25 6 0.000005704 -0.000000133 0.000003340 26 6 -0.000012225 -0.000001465 -0.000005973 27 6 -0.000004446 0.000001177 0.000015034 28 6 0.000001726 0.000002781 -0.000005992 29 6 -0.000008986 0.000007370 -0.000001950 30 6 -0.000001251 -0.000000213 0.000006604 31 6 -0.000002525 -0.000005677 -0.000003318 32 1 -0.000004925 0.000002146 0.000000035 33 1 -0.000003793 -0.000001422 -0.000001694 34 1 -0.000000164 -0.000000961 -0.000005399 35 1 0.000001426 0.000001704 -0.000000680 36 1 0.000003705 0.000002701 -0.000007021 37 1 0.000005235 -0.000001400 0.000000484 38 1 0.000000317 -0.000000609 0.000000403 39 1 -0.000000695 0.000001299 0.000000333 40 1 0.000001522 -0.000000502 -0.000001885 41 1 0.000005664 -0.000003096 0.000002763 42 1 0.000002262 -0.000000175 0.000000070 43 1 0.000002837 -0.000001433 0.000000767 44 1 0.000004542 -0.000001847 0.000003929 45 1 -0.000001222 0.000001162 0.000001164 46 1 0.000002871 -0.000000100 0.000002539 47 1 0.000001671 -0.000002100 -0.000001190 48 1 -0.000000390 0.000001768 -0.000000582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017932 RMS 0.000004927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015860 RMS 0.000003248 Search for a local minimum. Step number 181 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= 4.92D-09 DEPred=-1.79D-09 R=-2.75D+00 Trust test=-2.75D+00 RLast= 8.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00155 0.00235 0.00239 0.00277 0.00298 Eigenvalues --- 0.00622 0.00764 0.00937 0.01210 0.01389 Eigenvalues --- 0.01543 0.01619 0.01790 0.01902 0.01945 Eigenvalues --- 0.01993 0.02052 0.02106 0.02131 0.02146 Eigenvalues --- 0.02157 0.02167 0.02205 0.02219 0.02251 Eigenvalues --- 0.02299 0.02323 0.02392 0.02408 0.02527 Eigenvalues --- 0.02685 0.03362 0.03564 0.03922 0.04322 Eigenvalues --- 0.04578 0.04829 0.05005 0.05056 0.05431 Eigenvalues --- 0.05535 0.05593 0.05648 0.06341 0.06657 Eigenvalues --- 0.07449 0.07891 0.08195 0.08589 0.10599 Eigenvalues --- 0.11532 0.12745 0.13100 0.13210 0.14000 Eigenvalues --- 0.14242 0.14412 0.14689 0.14937 0.15360 Eigenvalues --- 0.15488 0.15719 0.15926 0.15947 0.16376 Eigenvalues --- 0.16592 0.17707 0.18299 0.18662 0.19740 Eigenvalues --- 0.20777 0.21053 0.21519 0.21825 0.21985 Eigenvalues --- 0.22207 0.22448 0.22916 0.23249 0.23630 Eigenvalues --- 0.24180 0.24860 0.25303 0.25379 0.25592 Eigenvalues --- 0.25997 0.26889 0.28747 0.30030 0.30684 Eigenvalues --- 0.31288 0.31828 0.32537 0.33054 0.33609 Eigenvalues --- 0.33899 0.34232 0.34318 0.34722 0.34841 Eigenvalues --- 0.35181 0.35321 0.35416 0.35571 0.35658 Eigenvalues --- 0.35857 0.36015 0.36346 0.36496 0.36766 Eigenvalues --- 0.37260 0.37912 0.38319 0.39366 0.40004 Eigenvalues --- 0.41256 0.42888 0.43483 0.44353 0.44685 Eigenvalues --- 0.45460 0.46252 0.46447 0.47207 0.47569 Eigenvalues --- 0.47928 0.48214 0.49058 0.49297 0.50758 Eigenvalues --- 0.50987 0.52075 0.53620 0.54490 0.57104 Eigenvalues --- 0.59579 0.64057 1.24286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.65860868D-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=T Rises=F RFO-DIIS coefs: 0.25791 0.74209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013010 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 3.28329 -0.00000 0.00002 -0.00004 -0.00002 3.28327 R2 3.24201 0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56033 -0.00001 0.00000 -0.00001 -0.00001 2.56032 R4 2.52869 0.00001 0.00001 0.00000 0.00002 2.52870 R5 2.64240 0.00001 0.00001 -0.00001 0.00000 2.64240 R6 1.84000 -0.00000 0.00001 -0.00002 -0.00001 1.83999 R7 2.54707 -0.00000 -0.00002 -0.00000 -0.00002 2.54705 R8 2.54725 -0.00001 -0.00001 -0.00000 -0.00001 2.54724 R9 2.71970 -0.00001 -0.00001 0.00000 -0.00001 2.71968 R10 2.49544 0.00000 -0.00000 0.00001 0.00000 2.49545 R11 2.56541 -0.00000 -0.00001 0.00001 -0.00000 2.56541 R12 2.48961 0.00000 0.00001 -0.00001 -0.00000 2.48961 R13 2.46126 0.00002 0.00002 0.00001 0.00002 2.46128 R14 2.60124 0.00001 0.00004 -0.00001 0.00002 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04342 -0.00000 -0.00001 0.00001 -0.00001 2.04342 R17 2.04370 0.00000 0.00001 -0.00001 0.00000 2.04370 R18 2.93208 0.00001 0.00003 -0.00000 0.00003 2.93212 R19 2.06359 -0.00001 -0.00001 -0.00001 -0.00002 2.06357 R20 2.06302 0.00000 0.00001 -0.00000 0.00000 2.06302 R21 2.95278 -0.00000 -0.00000 -0.00000 -0.00001 2.95278 R22 2.87474 -0.00000 0.00001 -0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 0.00001 0.00002 2.89424 R24 2.83684 -0.00000 -0.00002 0.00001 -0.00000 2.83684 R25 2.06721 0.00000 0.00001 -0.00001 0.00000 2.06721 R26 2.06372 0.00000 0.00000 0.00001 0.00001 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59094 0.00002 0.00003 0.00000 0.00003 2.59097 R30 2.04170 -0.00001 -0.00001 -0.00001 -0.00002 2.04167 R31 2.77408 0.00001 0.00003 0.00000 0.00003 2.77411 R32 2.70176 -0.00000 -0.00001 0.00001 0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64693 0.00000 0.00000 0.00001 0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00001 -0.00001 2.61628 R36 2.05127 -0.00000 -0.00001 -0.00001 -0.00001 2.05125 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64785 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05003 R39 2.64595 -0.00000 -0.00001 0.00001 0.00000 2.64595 R40 2.61817 -0.00000 -0.00001 -0.00000 -0.00001 2.61816 R41 2.05007 -0.00000 -0.00001 0.00000 -0.00000 2.05007 R42 2.04909 0.00000 -0.00000 0.00000 0.00000 2.04909 R43 2.63422 -0.00000 -0.00001 0.00001 0.00000 2.63422 R44 2.63653 -0.00001 -0.00001 -0.00000 -0.00002 2.63651 R45 2.61989 0.00001 0.00001 0.00002 0.00003 2.61992 R46 2.04600 0.00001 0.00001 0.00001 0.00002 2.04602 R47 2.61999 0.00001 0.00001 0.00000 0.00001 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00001 -0.00000 2.04854 R50 2.61623 -0.00001 -0.00001 -0.00000 -0.00002 2.61622 R51 2.04924 -0.00000 -0.00000 -0.00001 -0.00001 2.04923 A1 1.56256 0.00000 -0.00000 0.00001 0.00000 1.56256 A2 1.86338 0.00000 -0.00001 -0.00002 -0.00002 1.86336 A3 1.91554 -0.00000 -0.00001 0.00001 0.00000 1.91554 A4 2.10017 0.00001 0.00004 0.00000 0.00004 2.10021 A5 2.26395 -0.00001 -0.00003 -0.00001 -0.00004 2.26391 A6 1.78350 0.00000 0.00001 0.00000 0.00001 1.78351 A7 1.78417 -0.00000 -0.00000 0.00002 0.00001 1.78418 A8 1.96240 -0.00000 0.00001 -0.00000 0.00001 1.96240 A9 2.01406 -0.00000 -0.00000 -0.00002 -0.00002 2.01403 A10 2.12029 0.00000 0.00000 0.00001 0.00001 2.12029 A11 2.14882 0.00000 0.00000 0.00001 0.00001 2.14883 A12 1.92745 0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14419 -0.00000 -0.00002 0.00000 -0.00002 2.14417 A14 2.21154 0.00000 0.00002 0.00001 0.00003 2.21157 A15 1.95210 -0.00000 -0.00001 0.00001 0.00000 1.95210 A16 1.91237 -0.00000 0.00000 -0.00001 -0.00001 1.91237 A17 1.85489 0.00000 0.00001 -0.00001 -0.00001 1.85488 A18 1.92668 0.00000 0.00002 0.00001 0.00003 1.92671 A19 1.91590 0.00000 -0.00000 0.00001 0.00001 1.91590 A20 1.90000 -0.00000 -0.00002 -0.00000 -0.00002 1.89998 A21 1.92005 0.00001 0.00001 0.00004 0.00005 1.92010 A22 1.92683 -0.00000 -0.00000 -0.00002 -0.00002 1.92680 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00001 1.86847 A24 1.91609 0.00000 0.00001 -0.00001 0.00000 1.91610 A25 1.90542 -0.00000 0.00001 0.00001 0.00002 1.90544 A26 1.92639 -0.00000 -0.00003 -0.00002 -0.00004 1.92635 A27 1.93709 0.00000 0.00000 0.00002 0.00002 1.93711 A28 1.92196 0.00000 0.00001 0.00000 0.00001 1.92198 A29 1.88713 -0.00000 -0.00001 -0.00001 -0.00002 1.88710 A30 1.91516 -0.00000 -0.00003 -0.00001 -0.00003 1.91512 A31 1.90899 0.00000 0.00001 0.00000 0.00002 1.90900 A32 1.89274 0.00000 0.00001 -0.00001 0.00000 1.89274 A33 1.91517 -0.00000 -0.00002 -0.00001 -0.00003 1.91514 A34 1.93199 0.00000 0.00002 -0.00000 0.00002 1.93201 A35 1.92708 -0.00000 -0.00000 0.00001 0.00000 1.92708 A36 1.90127 -0.00000 -0.00001 -0.00000 -0.00001 1.90126 A37 1.89357 0.00000 0.00002 0.00000 0.00002 1.89359 A38 1.89407 -0.00000 -0.00001 0.00001 0.00000 1.89407 A39 1.98236 0.00000 -0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 0.00000 -0.00000 2.14003 A41 2.16075 -0.00000 0.00000 -0.00000 -0.00000 2.16075 A42 1.92785 0.00001 0.00002 -0.00001 0.00001 1.92786 A43 2.11161 -0.00000 -0.00001 -0.00000 -0.00002 2.11159 A44 2.24340 -0.00000 -0.00001 0.00001 0.00000 2.24340 A45 1.98952 -0.00001 -0.00003 0.00000 -0.00003 1.98950 A46 2.08479 -0.00000 -0.00001 -0.00000 -0.00001 2.08478 A47 2.20879 0.00001 0.00004 -0.00000 0.00004 2.20883 A48 2.11806 0.00001 0.00001 0.00001 0.00002 2.11808 A49 2.09058 -0.00000 -0.00002 0.00000 -0.00001 2.09056 A50 2.07455 -0.00000 0.00000 -0.00001 -0.00001 2.07454 A51 2.10877 -0.00000 -0.00000 0.00001 0.00000 2.10877 A52 2.09634 0.00000 0.00002 0.00001 0.00002 2.09636 A53 2.07787 -0.00000 -0.00001 -0.00001 -0.00003 2.07784 A54 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A55 2.10266 0.00000 0.00001 0.00000 0.00001 2.10267 A56 2.08835 -0.00000 -0.00001 -0.00000 -0.00001 2.08834 A57 2.09466 -0.00000 0.00001 -0.00001 0.00000 2.09466 A58 2.09833 -0.00000 -0.00002 0.00001 -0.00001 2.09832 A59 2.09019 0.00000 0.00001 -0.00000 0.00000 2.09019 A60 2.09316 -0.00000 -0.00001 -0.00000 -0.00001 2.09315 A61 2.08875 0.00000 0.00000 0.00000 0.00001 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 0.00000 2.10127 A63 2.10751 0.00000 0.00000 0.00001 0.00001 2.10752 A64 2.07926 0.00000 0.00001 -0.00000 0.00001 2.07927 A65 2.09640 -0.00000 -0.00002 -0.00000 -0.00002 2.09638 A66 2.09861 -0.00001 -0.00002 -0.00000 -0.00002 2.09859 A67 2.13778 0.00000 0.00001 0.00000 0.00001 2.13779 A68 2.04630 0.00000 0.00001 -0.00000 0.00000 2.04630 A69 2.09383 -0.00000 -0.00000 0.00000 -0.00000 2.09383 A70 2.08493 0.00000 0.00001 -0.00000 0.00001 2.08493 A71 2.10436 0.00000 -0.00000 0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07585 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0.00011 -0.94572 D7 -3.04325 0.00000 0.00013 0.00005 0.00017 -3.04307 D8 0.00971 0.00000 0.00003 0.00002 0.00005 0.00976 D9 3.06964 0.00000 0.00000 0.00004 0.00004 3.06968 D10 -0.01212 -0.00000 -0.00002 -0.00002 -0.00004 -0.01216 D11 3.13155 -0.00000 -0.00005 -0.00001 -0.00006 3.13149 D12 -3.06206 -0.00000 0.00001 -0.00004 -0.00004 -3.06210 D13 0.08161 -0.00000 -0.00002 -0.00003 -0.00005 0.08156 D14 -1.59797 0.00000 0.00009 -0.00008 0.00001 -1.59795 D15 2.54288 -0.00000 0.00007 -0.00009 -0.00002 2.54286 D16 0.49268 0.00000 0.00009 -0.00007 0.00002 0.49270 D17 1.44366 0.00000 0.00006 -0.00005 0.00001 1.44367 D18 -0.69868 -0.00000 0.00004 -0.00006 -0.00002 -0.69870 D19 -2.74888 0.00000 0.00005 -0.00004 0.00001 -2.74886 D20 -0.00457 -0.00000 -0.00003 -0.00001 -0.00005 -0.00462 D21 3.12970 -0.00000 -0.00005 -0.00001 -0.00006 3.12964 D22 -0.00235 0.00000 0.00002 0.00000 0.00002 -0.00233 D23 -3.13649 0.00000 0.00004 -0.00000 0.00004 -3.13645 D24 0.00852 0.00000 -0.00000 0.00001 0.00001 0.00853 D25 -3.13524 0.00000 0.00003 -0.00000 0.00003 -3.13522 D26 -0.00695 -0.00000 -0.00003 -0.00002 -0.00005 -0.00699 D27 -3.13762 -0.00000 -0.00002 -0.00001 -0.00003 -3.13765 D28 0.01335 0.00000 0.00002 0.00000 0.00002 0.01338 D29 -3.14090 0.00000 0.00005 -0.00002 0.00003 -3.14088 D30 0.88564 0.00000 -0.00001 0.00004 0.00004 0.88568 D31 3.00940 0.00000 0.00001 0.00004 0.00005 3.00945 D32 -1.15989 -0.00000 -0.00002 0.00002 0.00000 -1.15989 D33 3.01982 0.00000 0.00001 0.00004 0.00005 3.01986 D34 -1.13960 0.00000 0.00002 0.00004 0.00006 -1.13955 D35 0.97429 -0.00000 -0.00000 0.00002 0.00002 0.97430 D36 -1.16881 0.00000 -0.00001 0.00005 0.00004 -1.16877 D37 0.95496 0.00000 0.00000 0.00004 0.00005 0.95500 D38 3.06884 -0.00000 -0.00002 0.00003 0.00001 3.06885 D39 -1.01892 0.00000 0.00001 0.00002 0.00003 -1.01889 D40 1.10532 0.00000 -0.00001 0.00002 0.00001 1.10533 D41 -3.11270 0.00000 0.00001 0.00001 0.00001 -3.11268 D42 -3.13863 -0.00000 -0.00001 -0.00001 -0.00002 -3.13865 D43 -1.01439 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-1.10687 -0.00000 -0.00010 -0.00001 -0.00011 -1.10698 D62 0.99091 -0.00000 -0.00009 -0.00000 -0.00010 0.99082 D63 2.36179 0.00000 0.00003 -0.00002 0.00002 2.36181 D64 -0.79169 0.00000 0.00003 -0.00002 0.00001 -0.79169 D65 -1.78418 0.00000 0.00003 0.00000 0.00003 -1.78415 D66 1.34553 0.00000 0.00002 -0.00000 0.00002 1.34555 D67 0.30007 0.00000 0.00003 0.00000 0.00003 0.30011 D68 -2.85341 0.00000 0.00003 -0.00001 0.00002 -2.85339 D69 -0.01351 -0.00000 -0.00000 0.00001 0.00001 -0.01350 D70 -3.14137 -0.00000 -0.00003 0.00004 0.00001 -3.14136 D71 3.10035 0.00000 0.00008 -0.00000 0.00008 3.10044 D72 -0.02751 0.00000 0.00005 0.00003 0.00008 -0.02743 D73 2.87441 0.00000 0.00016 0.00002 0.00018 2.87459 D74 -0.26761 0.00000 0.00017 0.00000 0.00018 -0.26743 D75 -0.28158 0.00000 0.00019 -0.00001 0.00018 -0.28140 D76 2.85958 0.00000 0.00021 -0.00003 0.00018 2.85976 D77 3.12869 -0.00000 0.00001 -0.00001 -0.00000 3.12869 D78 -0.03512 -0.00000 -0.00001 -0.00001 -0.00002 -0.03514 D79 -0.01248 -0.00000 -0.00000 0.00000 -0.00000 -0.01248 D80 3.10689 -0.00000 -0.00003 0.00001 -0.00002 3.10687 D81 -3.13190 0.00000 -0.00001 0.00003 0.00002 -3.13189 D82 0.00365 -0.00000 -0.00002 -0.00000 -0.00002 0.00363 D83 0.00927 0.00000 0.00000 0.00001 0.00002 0.00929 D84 -3.13836 0.00000 -0.00000 -0.00002 -0.00002 -3.13838 D85 0.00648 -0.00000 -0.00000 -0.00001 -0.00001 0.00647 D86 3.13770 -0.00000 -0.00000 -0.00001 -0.00001 3.13769 D87 -3.11312 0.00000 0.00002 -0.00002 0.00001 -3.11312 D88 0.01810 0.00000 0.00003 -0.00001 0.00001 0.01811 D89 3.14126 0.00000 0.00003 -0.00001 0.00002 3.14128 D90 0.00286 0.00000 0.00001 -0.00000 0.00001 0.00287 D91 0.00995 0.00000 0.00003 -0.00001 0.00002 0.00997 D92 -3.12845 0.00000 0.00001 -0.00000 0.00001 -3.12844 D93 3.13878 -0.00000 -0.00003 0.00002 -0.00001 3.13877 D94 -0.00092 -0.00000 -0.00003 0.00002 -0.00001 -0.00093 D95 -0.00602 -0.00000 -0.00001 0.00002 0.00000 -0.00602 D96 3.13748 -0.00000 -0.00001 0.00001 -0.00000 3.13747 D97 -0.00013 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D98 -3.13562 0.00000 0.00001 0.00001 0.00002 -3.13560 D99 3.13955 -0.00000 0.00000 -0.00001 -0.00001 3.13954 D100 0.00406 0.00000 0.00001 0.00002 0.00002 0.00408 D101 -3.10976 0.00000 0.00002 0.00003 0.00004 -3.10972 D102 0.01950 0.00000 0.00004 0.00002 0.00006 0.01956 D103 -0.00141 -0.00000 -0.00002 -0.00000 -0.00003 -0.00143 D104 3.12786 -0.00000 0.00000 -0.00001 -0.00001 3.12785 D105 -0.02523 0.00000 -0.00001 0.00003 0.00002 -0.02521 D106 3.10748 -0.00000 -0.00005 -0.00004 -0.00009 3.10740 D107 -3.13278 0.00000 0.00003 0.00006 0.00009 -3.13269 D108 -0.00007 -0.00000 -0.00001 -0.00001 -0.00001 -0.00009 D109 -3.14124 0.00000 0.00003 0.00001 0.00004 -3.14120 D110 0.00202 0.00000 0.00003 0.00001 0.00004 0.00206 D111 0.01283 0.00000 0.00000 0.00002 0.00002 0.01285 D112 -3.12711 0.00000 0.00001 0.00002 0.00003 -3.12708 D113 -3.14099 -0.00000 -0.00001 -0.00001 -0.00001 -3.14100 D114 -0.00157 -0.00000 -0.00001 -0.00001 -0.00002 -0.00160 D115 -0.00106 -0.00000 -0.00001 -0.00001 -0.00002 -0.00108 D116 3.13835 -0.00000 -0.00002 -0.00001 -0.00003 3.13833 D117 -0.00044 -0.00000 -0.00002 -0.00000 -0.00002 -0.00046 D118 3.14123 -0.00000 -0.00000 -0.00002 -0.00003 3.14120 D119 -3.13981 -0.00000 -0.00001 -0.00000 -0.00001 -3.13982 D120 0.00186 -0.00000 0.00000 -0.00002 -0.00002 0.00184 D121 3.13386 -0.00000 -0.00001 -0.00006 -0.00007 3.13380 D122 0.00101 0.00000 0.00003 0.00001 0.00004 0.00104 D123 -0.00781 -0.00000 -0.00002 -0.00004 -0.00006 -0.00786 D124 -3.14066 0.00000 0.00001 0.00003 0.00005 -3.14062 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000648 0.000006 NO RMS Displacement 0.000130 0.000004 NO Predicted change in Energy=-6.830635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989549 7.932711 6.655209 2 9 0 -2.048446 10.786327 2.831762 3 9 0 2.369589 9.510055 -0.033328 4 8 0 1.063263 8.401873 4.432448 5 7 0 1.116131 11.122870 5.115025 6 7 0 2.081990 10.826915 6.007330 7 7 0 2.796555 12.409306 4.554795 8 7 0 -0.503991 7.371623 6.474182 9 7 0 3.790315 4.335287 11.992555 10 6 0 3.063838 11.625551 5.630547 11 6 0 1.562586 12.059137 4.254196 12 6 0 -0.124558 10.393516 5.118184 13 6 0 -0.076255 9.167880 4.167935 14 6 0 -1.366528 8.305727 4.350764 15 6 0 -1.345534 7.084220 3.427089 16 6 0 -1.491279 7.859271 5.778589 17 6 0 -2.204419 7.262096 8.025290 18 6 0 -0.879845 7.033854 7.754607 19 6 0 3.001840 4.797898 11.275753 20 6 0 0.115793 6.469313 8.673852 21 6 0 -0.119533 6.404989 10.053582 22 6 0 0.820902 5.856421 10.908815 23 6 0 2.028324 5.364686 10.395358 24 6 0 2.278080 5.434340 9.019398 25 6 0 1.328980 5.981763 8.171424 26 6 0 0.036602 9.653997 2.730870 27 6 0 1.163758 9.344254 1.971442 28 6 0 1.277962 9.821952 0.674956 29 6 0 0.301326 10.612559 0.088992 30 6 0 -0.827790 10.929835 0.836422 31 6 0 -0.939397 10.449644 2.130115 32 1 0 4.007839 11.647368 6.157482 33 1 0 0.960258 12.445398 3.443270 34 1 0 0.944316 8.018661 5.319607 35 1 0 -2.230670 8.930517 4.106706 36 1 0 -2.751779 7.052665 8.932932 37 1 0 -1.038830 6.806204 10.468526 38 1 0 0.634348 5.812769 11.976590 39 1 0 3.214976 5.056717 8.623769 40 1 0 1.516943 6.032131 7.104694 41 1 0 1.949462 8.739773 2.406787 42 1 0 0.429814 10.968756 -0.926764 43 1 0 -1.624406 11.544398 0.431890 44 1 0 -0.941908 11.060902 4.837144 45 1 0 -0.279898 10.058437 6.145514 46 1 0 -0.449779 6.490479 3.621340 47 1 0 -2.227573 6.459910 3.592074 48 1 0 -1.333184 7.398054 2.380247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862875 0.000000 3 F 8.714637 5.418177 0.000000 4 O 4.646081 4.234448 4.783065 0.000000 5 N 5.422719 3.916772 5.538761 2.805803 0.000000 6 N 5.875089 5.210218 6.189215 3.065761 1.347842 7 N 7.611218 5.392304 5.444156 4.367928 2.189201 8 N 2.554523 5.226163 7.428192 2.772432 4.306269 9 N 9.348544 12.634365 13.168847 9.007172 10.026113 10 C 7.164530 5.888374 6.085786 3.978674 2.076539 11 C 6.596529 4.084472 5.052913 3.695495 1.347942 12 C 4.077521 3.013863 5.791317 2.418222 1.439193 13 C 4.024855 2.879977 4.873381 1.398297 2.478053 14 C 2.843203 2.987600 5.884661 2.433064 3.831969 15 C 3.720683 3.814983 5.626837 2.923912 5.021914 16 C 1.737431 4.190690 7.170061 2.938061 4.229655 17 C 1.715597 6.278317 9.534998 4.988522 5.865259 18 C 2.543122 6.299293 8.794448 4.084591 5.260358 19 C 8.189824 11.518145 12.267823 7.973553 9.028606 20 C 3.982411 7.579615 9.494245 4.756259 5.943191 21 C 4.703176 8.664382 10.843565 6.081422 6.940793 22 C 6.076486 9.888171 11.639500 6.962859 7.835219 23 C 6.764800 10.159835 11.227557 6.761076 7.865793 24 C 6.291197 9.254698 9.928326 5.596619 6.996686 25 C 4.975419 7.937432 8.991644 4.461780 5.984802 26 C 5.246032 2.374821 3.619991 2.348876 3.001194 27 C 6.417172 3.624636 2.345340 2.637183 3.612182 28 C 7.585797 4.080052 1.338131 4.022620 4.629557 29 C 7.818354 3.615856 2.346953 4.932879 5.117161 30 C 6.893057 2.343496 3.604924 4.785193 4.703460 31 C 5.569071 1.354863 4.063583 3.674881 3.686207 32 H 7.937874 6.962786 6.751155 4.709513 3.118299 33 H 6.803078 3.489808 4.763317 4.164034 2.137322 34 H 4.155299 4.775560 5.736686 0.973679 3.115684 35 H 2.840138 2.258920 6.215957 3.351950 4.126039 36 H 2.453373 7.187433 10.614188 6.052211 6.789971 37 H 4.428962 8.670690 11.367368 6.587806 7.206763 38 H 6.778191 10.749956 12.685390 7.987585 8.689669 39 H 7.116368 9.699453 9.772011 5.778157 7.315370 40 H 4.911488 7.319312 7.985882 3.600333 5.480424 41 H 6.564623 4.511348 2.593067 2.236701 3.702451 42 H 8.854147 4.505726 2.586265 5.975893 6.082598 43 H 7.323769 2.552227 4.506327 5.753564 5.442424 44 H 4.157376 2.306810 6.090372 3.354836 2.077639 45 H 3.481481 3.826034 6.745265 2.735486 2.035638 46 H 4.211273 4.651180 5.515730 2.569167 5.112946 47 H 3.483180 4.396367 6.601577 3.912423 5.936576 48 H 4.615702 3.492258 4.898614 3.310912 5.229953 6 7 8 9 10 6 N 0.000000 7 N 2.263719 0.000000 8 N 4.341001 6.321068 0.000000 9 N 8.993471 11.022595 7.623177 0.000000 10 C 1.320534 1.357555 5.615784 9.703136 0.000000 11 C 2.204911 1.317444 5.583178 11.158084 2.082330 12 C 2.418113 3.593567 3.333847 9.964203 3.456342 13 C 3.285391 4.348510 2.954365 9.976422 4.247301 14 C 4.581798 5.849124 2.474960 10.037649 5.682185 15 C 5.693271 6.839969 3.174205 10.358609 6.702349 16 C 4.650536 6.370716 1.302455 8.884091 5.912350 17 C 5.929030 7.971691 2.304210 7.761587 7.247694 18 C 5.119839 7.256046 1.376532 6.859508 6.414667 19 C 8.059247 10.156129 6.478425 1.161682 8.859404 20 C 5.474027 7.709516 2.456999 5.391657 6.673789 21 C 6.385318 8.648240 3.727505 4.830133 7.546612 22 C 7.093710 9.339009 4.870026 3.507955 8.134725 23 C 7.006684 9.183084 5.080948 2.591391 7.935625 24 C 6.179876 8.297689 4.239234 3.512041 7.101607 25 C 5.359648 7.519780 2.858692 4.834262 6.427918 26 C 4.036649 4.305319 4.417450 11.320682 4.632420 27 C 4.396570 4.328313 5.191082 11.507009 4.712078 28 C 5.485492 4.904455 6.542973 12.825890 5.567783 29 C 6.184128 5.421980 7.205752 13.902230 6.274270 30 C 5.934281 5.399167 6.674583 13.757698 6.213890 31 C 4.929900 4.865870 5.341789 12.530892 5.446254 32 H 2.098710 2.148572 6.224059 9.357453 1.081329 33 H 3.232982 2.146807 6.088814 12.119134 3.143467 34 H 3.107017 4.826333 1.961962 8.136042 4.195082 35 H 5.080131 6.129907 3.319114 10.934121 6.133280 36 H 6.794809 8.868241 3.346600 7.716503 8.101755 37 H 6.768154 9.004285 4.069463 5.634602 7.966431 38 H 7.929022 10.162307 5.831152 3.484729 8.942210 39 H 6.436194 8.413809 4.879572 3.492878 7.220235 40 H 4.951105 6.986255 2.505186 5.651432 5.987682 41 H 4.163849 4.335549 4.943175 10.708650 4.467906 42 H 7.129619 6.141998 8.281628 14.906531 7.097027 43 H 6.733326 6.106661 7.428101 14.660813 7.000875 44 H 3.250852 3.984221 4.059858 10.900814 4.122417 45 H 2.487602 4.185874 2.716102 9.138324 3.728486 46 H 5.559450 6.814876 2.986312 9.628109 6.538454 47 H 6.593673 7.846274 3.479728 10.549743 7.670610 48 H 6.047829 6.848070 4.177148 11.314912 6.911584 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.324546 1.551609 0.000000 14 C 4.762050 2.547603 1.562542 0.000000 15 C 5.821604 3.911780 2.549816 1.531567 0.000000 16 C 5.411908 2.954058 2.511764 1.501190 2.480222 17 C 7.170989 4.752144 4.800029 3.910673 4.681108 18 C 6.593316 4.336878 4.250181 3.666152 4.352794 19 C 10.202907 8.888249 8.893396 8.907468 9.258967 20 C 7.271362 5.300935 5.255705 4.925321 5.481069 21 C 8.272351 6.345591 6.502021 6.139213 6.773097 22 C 9.127308 7.416909 7.563737 7.334302 7.885250 23 C 9.096509 7.600829 7.594362 7.530728 7.930731 24 C 8.191888 6.751708 6.558880 6.582110 6.864882 25 C 7.234205 5.558652 5.306030 5.221496 5.556722 26 C 3.230147 2.504422 1.521250 2.531929 2.999796 27 C 3.569401 3.558469 2.528502 3.625198 3.677392 28 C 4.230481 4.694255 3.802975 4.775336 4.685312 29 C 4.586097 5.051943 4.343667 5.125028 5.128764 30 C 4.320925 4.372145 3.842950 4.418912 4.665658 31 C 3.655422 3.097688 2.557468 3.116104 3.629486 32 H 3.125910 4.441733 5.175517 6.581384 7.545593 33 H 1.081479 2.862234 3.513065 4.834703 5.836024 34 H 4.224075 2.612087 1.920577 2.522115 3.114196 35 H 4.919229 2.756658 2.168316 1.093923 2.157349 36 H 8.097474 5.711031 5.859843 4.948267 5.682678 37 H 8.542750 6.506217 6.797169 6.307374 7.053595 38 H 9.975676 8.282325 8.528589 8.268710 8.867384 39 H 8.417686 7.205764 6.898428 7.057252 7.205172 40 H 6.667250 5.065809 4.582112 4.589965 4.777598 41 H 3.818478 3.793165 2.718170 3.868234 3.826078 42 H 5.414282 6.097510 5.427266 6.178257 6.098976 43 H 5.003188 5.053259 4.690697 5.090487 5.379793 44 H 2.758404 1.091993 2.186488 2.829816 4.238534 45 H 3.312798 1.091703 2.178390 2.733841 4.167900 46 H 5.954836 4.192852 2.758036 2.160466 1.092080 47 H 6.793751 4.714333 3.506122 2.173488 1.093150 48 H 5.798523 4.234367 2.812114 2.169774 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431635 0.000000 18 C 2.227063 1.371080 0.000000 19 C 7.731684 6.613843 5.697846 0.000000 20 C 3.591269 2.536241 1.467996 4.229987 0.000000 21 C 4.719342 3.032384 2.501766 3.717447 1.401131 22 C 5.973007 4.409446 3.771992 2.451858 2.422370 23 C 6.318633 5.208983 4.268154 1.429712 2.800279 24 C 5.530931 4.941836 3.759073 2.453574 2.421995 25 C 4.147837 3.761052 2.481842 3.719793 1.400701 26 C 3.852799 6.226897 5.739596 10.265932 6.742961 27 C 4.873271 7.233884 6.554332 10.517514 7.367892 28 C 6.129265 8.526855 7.908924 11.857056 8.750610 29 C 6.570049 8.971577 8.541894 12.893668 9.534188 30 C 5.856074 8.187016 7.939941 12.698281 9.067079 31 C 4.508433 6.820105 6.580736 11.450689 7.731556 32 H 6.688314 7.830164 6.908312 8.609528 6.949273 33 H 5.700554 7.607674 7.159499 11.135534 7.986596 34 H 2.483585 4.219910 3.197911 7.076892 3.786541 35 H 2.118835 4.259063 4.327729 9.790452 5.694053 36 H 3.491325 1.080407 2.211999 6.608852 2.937752 37 H 4.827957 2.745148 2.728086 4.583877 2.160440 38 H 6.864523 5.076605 4.648545 2.669486 3.407055 39 H 6.172373 5.881472 4.629478 2.673095 3.406299 40 H 3.761169 4.026021 2.677766 4.596301 2.148630 41 H 4.897248 7.141837 6.286042 9.762400 6.913280 42 H 7.636835 10.040805 9.621063 13.913886 10.607329 43 H 6.495004 8.736947 8.632587 13.583327 9.834364 44 H 3.382096 5.117533 4.973184 9.809896 6.076327 45 H 2.537403 3.880317 3.478106 8.047511 4.408047 46 H 2.758991 4.803012 4.190955 8.565544 5.084112 47 H 2.698367 4.505268 4.412761 9.441821 5.596063 48 H 3.433139 5.713496 5.405728 10.231484 6.524688 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410877 1.401182 0.000000 24 C 2.785721 2.423101 1.400177 0.000000 25 C 2.412431 2.786963 2.411586 1.385468 0.000000 26 C 8.012649 9.050719 9.006083 7.897805 6.689931 27 C 8.695235 9.599957 9.356645 8.136512 7.055028 28 C 10.079051 10.984818 10.719911 9.480564 8.422986 29 C 10.824686 11.830444 11.693754 10.510645 9.371556 30 C 10.292322 11.397843 11.423727 10.334795 9.106993 31 C 8.933798 10.062899 10.147828 9.108658 7.848880 32 H 7.726405 8.140443 7.832636 7.055803 6.582654 33 H 9.019353 9.958334 9.980420 9.054546 8.016856 34 H 5.113338 5.994144 5.829400 4.705964 3.525589 35 H 6.797097 8.064171 8.390550 7.529052 6.155338 36 H 2.933268 4.254311 5.276111 5.284499 4.287111 37 H 1.085477 2.134138 3.389803 3.870901 3.400427 38 H 2.148725 1.084828 2.155051 3.404416 3.871739 39 H 3.870549 3.404784 2.154418 1.084848 2.148792 40 H 3.393084 3.871265 3.396390 2.145408 1.084334 41 H 8.258658 9.048307 8.672642 7.400034 6.420488 42 H 11.903686 12.898444 12.733864 11.531348 10.414203 43 H 11.011590 12.169576 12.280146 11.238661 9.978265 44 H 7.040246 8.188976 8.494876 7.714776 6.486294 45 H 5.352233 6.446530 6.739464 6.015375 4.828258 46 H 6.441281 7.424551 7.300392 6.139680 4.911827 47 H 6.796906 7.949346 8.099189 7.128012 5.817916 48 H 7.831934 8.930464 8.926160 7.808695 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407481 1.386403 0.000000 29 C 2.822842 2.428169 1.386445 0.000000 30 C 2.442103 2.787221 2.384883 1.390763 0.000000 31 C 1.395183 2.381245 2.725466 2.394185 1.384442 32 H 5.611231 5.560221 6.390811 7.185794 7.225775 33 H 3.025322 3.438719 3.827136 3.878746 3.505667 34 H 3.193717 3.607709 4.993593 5.873762 5.631540 35 H 2.748977 4.031461 4.988193 5.038085 4.081679 36 H 7.280630 8.309342 9.596975 10.010473 9.180831 37 H 8.314914 9.137480 10.506012 11.136386 10.479804 38 H 10.029740 10.623307 12.008944 12.824347 12.346074 39 H 8.121779 8.175813 9.468005 10.592410 10.558420 40 H 5.868531 6.119246 7.467355 8.466293 8.293160 41 H 2.144730 1.082706 2.149712 3.405268 3.869825 42 H 3.906596 3.402540 2.144765 1.084041 2.166081 43 H 3.408500 3.871010 3.383732 2.166645 1.084404 44 H 2.715373 3.948792 4.877154 4.928650 4.004494 45 H 3.453048 4.474046 5.692966 6.109528 5.407955 46 H 3.322251 3.670109 4.771267 5.480254 5.254193 47 H 4.008785 4.737828 5.665835 5.992613 5.434449 48 H 2.662430 3.192106 3.949859 4.272531 3.887454 31 32 33 34 35 31 C 0.000000 32 H 6.490714 0.000000 33 H 3.052229 4.158310 0.000000 34 H 4.430679 4.822315 4.808004 0.000000 35 H 2.807498 7.106754 4.793387 3.518969 0.000000 36 H 7.816810 8.631735 8.543839 5.258363 5.204838 37 H 9.100200 8.215281 9.227735 5.649273 6.812191 38 H 10.996834 8.904213 10.812749 7.019791 8.936653 39 H 9.407976 7.081517 9.301286 4.984625 8.066303 40 H 7.091859 6.215518 7.405803 2.731435 5.606530 41 H 3.368340 5.172885 3.972969 3.164624 4.516593 42 H 3.389502 7.965508 4.643171 6.927115 6.047182 43 H 2.133469 8.032134 4.069483 6.551254 4.550187 44 H 2.775184 5.156280 2.734584 3.611903 2.594801 45 H 4.087960 4.572694 3.812833 2.518235 3.038825 46 H 4.258927 7.272955 6.122171 2.676369 3.059564 47 H 4.440124 8.507138 6.783102 3.933822 2.523638 48 H 3.087044 7.800686 5.644961 3.769880 2.476809 36 37 38 39 40 36 H 0.000000 37 H 2.313651 0.000000 38 H 4.718798 2.461848 0.000000 39 H 6.299330 4.955673 4.297984 0.000000 40 H 4.754570 4.294943 4.956054 2.478373 0.000000 41 H 8.218186 8.812504 10.093464 7.336027 5.439552 42 H 11.075735 12.220326 13.896855 11.572467 9.489806 43 H 9.680617 11.114290 13.085627 11.515923 9.207577 44 H 6.009749 7.058634 8.999954 8.226083 6.039559 45 H 4.786915 5.462731 7.270694 6.585825 4.512184 46 H 5.816207 6.879725 8.452504 6.364778 4.026392 47 H 5.399159 6.987032 8.883102 7.543755 5.151980 48 H 6.713373 8.115244 9.923412 8.071504 5.684133 41 42 43 44 45 41 H 0.000000 42 H 4.288386 0.000000 43 H 4.953652 2.529254 0.000000 44 H 4.433317 5.925600 4.483952 0.000000 45 H 4.548297 7.165856 6.054856 1.776239 0.000000 46 H 3.505827 6.443128 6.090520 4.754906 4.373859 47 H 4.904111 6.914571 6.016859 4.936827 4.823162 48 H 3.546362 5.176330 4.590542 4.427855 4.729090 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773247 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340545 0.0735352 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5036054392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4661902134 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000125 -0.000027 0.000025 Rot= 1.000000 0.000001 -0.000002 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.10D-07 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001668 0.000000838 0.000000924 2 9 -0.000000329 -0.000000751 -0.000000517 3 9 0.000000985 0.000000832 0.000000421 4 8 0.000001666 0.000002258 0.000002147 5 7 -0.000002552 -0.000002592 -0.000000254 6 7 0.000000473 0.000000391 0.000002897 7 7 0.000004147 0.000004239 -0.000001037 8 7 0.000003856 0.000001278 -0.000002786 9 7 -0.000002224 0.000000779 -0.000001610 10 6 -0.000004848 -0.000000234 -0.000002037 11 6 0.000001801 -0.000000286 0.000004346 12 6 0.000000814 -0.000002435 -0.000001002 13 6 0.000000666 0.000001921 -0.000001633 14 6 -0.000002404 -0.000003127 0.000000404 15 6 0.000002121 0.000000563 0.000000419 16 6 -0.000002027 -0.000001685 -0.000001573 17 6 0.000000338 -0.000001138 -0.000003172 18 6 -0.000000430 -0.000001395 0.000002299 19 6 0.000000065 0.000001464 0.000001162 20 6 -0.000001067 0.000000069 0.000000253 21 6 -0.000000080 -0.000000121 0.000000074 22 6 0.000001749 -0.000001487 -0.000000614 23 6 -0.000000486 -0.000000741 -0.000000455 24 6 0.000000234 -0.000000299 0.000003373 25 6 -0.000000638 -0.000000314 -0.000001150 26 6 0.000001414 0.000000766 -0.000000354 27 6 0.000000995 -0.000000592 0.000001170 28 6 0.000000044 -0.000000032 0.000001780 29 6 0.000000626 -0.000000099 0.000000430 30 6 -0.000000372 0.000000220 -0.000000305 31 6 -0.000001060 0.000000824 0.000000970 32 1 -0.000001846 0.000000827 -0.000000314 33 1 -0.000001064 0.000000975 -0.000000452 34 1 0.000001696 -0.000002430 0.000002099 35 1 -0.000000091 -0.000000192 -0.000000516 36 1 -0.000000615 -0.000001396 0.000000377 37 1 -0.000000403 -0.000000195 -0.000000803 38 1 -0.000000607 -0.000000308 -0.000000963 39 1 0.000000443 0.000000644 0.000000276 40 1 0.000000235 0.000000890 -0.000000747 41 1 -0.000000235 0.000001591 -0.000000590 42 1 0.000000877 0.000000661 -0.000000458 43 1 -0.000000233 0.000000226 -0.000000407 44 1 -0.000000635 0.000000549 -0.000001734 45 1 -0.000001126 -0.000002097 0.000000386 46 1 0.000000267 0.000000687 -0.000000259 47 1 0.000000547 -0.000000406 -0.000000341 48 1 0.000000978 0.000000862 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004848 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004608 RMS 0.000001074 Search for a local minimum. Step number 182 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 DE= -5.86D-09 DEPred=-6.83D-09 R= 8.57D-01 Trust test= 8.57D-01 RLast= 6.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00184 0.00256 0.00272 0.00274 0.00415 Eigenvalues --- 0.00674 0.00802 0.00955 0.01266 0.01432 Eigenvalues --- 0.01539 0.01742 0.01835 0.01945 0.01963 Eigenvalues --- 0.02007 0.02070 0.02129 0.02142 0.02151 Eigenvalues --- 0.02170 0.02179 0.02206 0.02221 0.02251 Eigenvalues --- 0.02297 0.02321 0.02373 0.02464 0.02529 Eigenvalues --- 0.02706 0.03469 0.03565 0.03985 0.04604 Eigenvalues --- 0.04731 0.04851 0.05031 0.05083 0.05458 Eigenvalues --- 0.05526 0.05592 0.05759 0.06409 0.06786 Eigenvalues --- 0.07506 0.07890 0.08264 0.09169 0.11082 Eigenvalues --- 0.11535 0.12774 0.13110 0.13671 0.14158 Eigenvalues --- 0.14429 0.14518 0.14940 0.15119 0.15345 Eigenvalues --- 0.15520 0.15740 0.15920 0.16224 0.16373 Eigenvalues --- 0.17681 0.18425 0.18701 0.19533 0.20312 Eigenvalues --- 0.20799 0.20990 0.21655 0.21804 0.22066 Eigenvalues --- 0.22434 0.22844 0.22907 0.23350 0.23806 Eigenvalues --- 0.24219 0.24834 0.25240 0.25542 0.25860 Eigenvalues --- 0.26671 0.27392 0.28816 0.29826 0.31098 Eigenvalues --- 0.31630 0.31844 0.32762 0.33135 0.33538 Eigenvalues --- 0.33904 0.34192 0.34428 0.34732 0.34828 Eigenvalues --- 0.34947 0.35345 0.35483 0.35596 0.35742 Eigenvalues --- 0.35838 0.35981 0.36373 0.36636 0.36864 Eigenvalues --- 0.37232 0.38319 0.38469 0.39648 0.40509 Eigenvalues --- 0.41251 0.42669 0.44083 0.44306 0.45054 Eigenvalues --- 0.45375 0.46244 0.46392 0.47114 0.47537 Eigenvalues --- 0.47886 0.48282 0.48708 0.49320 0.50798 Eigenvalues --- 0.50986 0.52266 0.53497 0.54656 0.56527 Eigenvalues --- 0.59722 0.63973 1.24311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-9.71322735D-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=F Rises=F RFO-DIIS coefs: 0.98748 0.01252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00001 0.00001 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 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3.13746 D97 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D98 -3.13560 -0.00000 -0.00000 -0.00001 -0.00001 -3.13561 D99 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.10972 -0.00000 -0.00000 -0.00002 -0.00002 -3.10974 D102 0.01956 -0.00000 -0.00000 -0.00002 -0.00002 0.01954 D103 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12785 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02521 -0.00000 -0.00000 0.00001 0.00001 -0.02519 D106 3.10740 0.00000 0.00000 0.00003 0.00003 3.10742 D107 -3.13269 -0.00000 -0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D109 -3.14120 -0.00000 -0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D111 0.01285 -0.00000 -0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00108 0.00000 0.00000 0.00000 0.00001 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00001 3.13380 D122 0.00104 -0.00000 -0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00001 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00001 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-7.700786D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932653 6.655189 2 9 0 -2.048458 10.786322 2.831782 3 9 0 2.369584 9.510066 -0.033306 4 8 0 1.063260 8.401868 4.432470 5 7 0 1.116158 11.122831 5.115054 6 7 0 2.082054 10.826792 6.007294 7 7 0 2.796606 12.409246 4.554808 8 7 0 -0.504008 7.371630 6.474172 9 7 0 3.790339 4.335406 11.992560 10 6 0 3.063908 11.625412 5.630498 11 6 0 1.562606 12.059137 4.254260 12 6 0 -0.124548 10.393506 5.118203 13 6 0 -0.076256 9.167880 4.167952 14 6 0 -1.366546 8.305736 4.350765 15 6 0 -1.345548 7.084254 3.427063 16 6 0 -1.491308 7.859256 5.778578 17 6 0 -2.204453 7.262022 8.025258 18 6 0 -0.879869 7.033827 7.754589 19 6 0 3.001858 4.798003 11.275758 20 6 0 0.115778 6.469315 8.673838 21 6 0 -0.119563 6.404967 10.053563 22 6 0 0.820882 5.856424 10.908800 23 6 0 2.028331 5.364751 10.395354 24 6 0 2.278108 5.434441 9.019403 25 6 0 1.328995 5.981829 8.171419 26 6 0 0.036604 9.654009 2.730893 27 6 0 1.163760 9.344269 1.971466 28 6 0 1.277954 9.821958 0.674978 29 6 0 0.301309 10.612547 0.089007 30 6 0 -0.827809 10.929824 0.836437 31 6 0 -0.939406 10.449647 2.130137 32 1 0 4.007939 11.647162 6.157378 33 1 0 0.960246 12.445470 3.443389 34 1 0 0.944308 8.018631 5.319621 35 1 0 -2.230679 8.930539 4.106711 36 1 0 -2.751813 7.052557 8.932894 37 1 0 -1.038881 6.806147 10.468496 38 1 0 0.634313 5.812751 11.976571 39 1 0 3.215033 5.056877 8.623784 40 1 0 1.516974 6.032232 7.104692 41 1 0 1.949470 8.739800 2.406811 42 1 0 0.429793 10.968733 -0.926754 43 1 0 -1.624433 11.544374 0.431899 44 1 0 -0.941871 11.060918 4.837140 45 1 0 -0.279920 10.058418 6.145527 46 1 0 -0.449790 6.490515 3.621300 47 1 0 -2.227585 6.459936 3.592030 48 1 0 -1.333196 7.398123 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422767 3.916806 5.538745 2.805772 0.000000 6 N 5.875148 5.210244 6.189127 3.065660 1.347845 7 N 7.611276 5.392341 5.444114 4.367898 2.189211 8 N 2.554530 5.226132 7.428169 2.772411 4.306234 9 N 9.348536 12.634307 13.168792 9.007110 10.025989 10 C 7.164586 5.888393 6.085676 3.978581 2.076536 11 C 6.596575 4.084518 5.052940 3.695500 1.347943 12 C 4.077570 3.013877 5.791304 2.418210 1.439193 13 C 4.024877 2.879980 4.873376 1.398299 2.478041 14 C 2.843207 2.987578 5.884654 2.433079 3.831968 15 C 3.720679 3.814938 5.626803 2.923919 5.021893 16 C 1.737434 4.190673 7.170052 2.938069 4.229665 17 C 1.715597 6.278313 9.534986 4.988518 5.865287 18 C 2.543125 6.299273 8.794430 4.084575 5.260344 19 C 8.189818 11.518090 12.267772 7.973493 9.028488 20 C 3.982411 7.579583 9.494216 4.756225 5.943139 21 C 4.703171 8.664354 10.843542 6.081395 6.940757 22 C 6.076481 9.888136 11.639470 6.962821 7.835160 23 C 6.764797 10.159787 11.227512 6.761022 7.865692 24 C 6.291200 9.254645 9.928273 5.596555 6.996560 25 C 4.975422 7.937384 8.991595 4.461719 5.984694 26 C 5.246047 2.374825 3.619987 2.348882 3.001184 27 C 6.417182 3.624639 2.345338 2.637188 3.612159 28 C 7.585797 4.080052 1.338132 4.022624 4.629550 29 C 7.818349 3.615856 2.346952 4.932884 5.117179 30 C 6.893054 2.343497 3.604925 4.785202 4.703491 31 C 5.569076 1.354863 4.063583 3.674889 3.686225 32 H 7.937933 6.962799 6.750996 4.709392 3.118294 33 H 6.803115 3.489862 4.763427 4.164086 2.137322 34 H 4.155319 4.775574 5.736690 0.973682 3.115676 35 H 2.840151 2.258889 6.215948 3.351962 4.126042 36 H 2.453375 7.187439 10.614179 6.052209 6.790010 37 H 4.428948 8.670665 11.367349 6.587786 7.206753 38 H 6.778182 10.749923 12.685363 7.987551 8.689622 39 H 7.116374 9.699390 9.771943 5.778079 7.315207 40 H 4.911493 7.319252 7.985817 3.600250 5.480284 41 H 6.564640 4.511351 2.593063 2.236708 3.702409 42 H 8.854141 4.505729 2.586262 5.975898 6.082622 43 H 7.323764 2.552230 4.506329 5.753574 5.442470 44 H 4.157462 2.306815 6.090329 3.354825 2.077632 45 H 3.481513 3.826026 6.745260 2.735480 2.035653 46 H 4.211273 4.651133 5.515677 2.569160 5.112909 47 H 3.483172 4.396326 6.601538 3.912429 5.936566 48 H 4.615692 3.492190 4.898576 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340949 6.321043 0.000000 9 N 8.993316 11.022457 7.623167 0.000000 10 C 1.320533 1.357555 5.615735 9.702975 0.000000 11 C 2.204910 1.317445 5.583155 11.157961 2.082320 12 C 2.418121 3.593572 3.333823 9.964120 3.456341 13 C 3.285342 4.348500 2.954342 9.976365 4.247251 14 C 4.581774 5.849125 2.474951 10.037630 5.682156 15 C 5.693210 6.839940 3.174215 10.358631 6.702279 16 C 4.650537 6.370732 1.302456 8.884080 5.912348 17 C 5.929072 7.971733 2.304212 7.761578 7.247736 18 C 5.119825 7.256045 1.376535 6.859498 6.414654 19 C 8.059098 10.156000 6.478417 1.161681 8.859252 20 C 5.473965 7.709476 2.456998 5.391649 6.673734 21 C 6.385291 8.648220 3.727503 4.830127 7.546591 22 C 7.093651 9.338961 4.870022 3.507949 8.134671 23 C 7.006557 9.182981 5.080943 2.591387 7.935500 24 C 6.179700 8.297551 4.239230 3.512034 7.101428 25 C 5.359497 7.519671 2.858688 4.834257 6.427771 26 C 4.036594 4.305300 4.417426 11.320625 4.632355 27 C 4.396481 4.328270 5.191061 11.506952 4.711973 28 C 5.485423 4.904431 6.542947 12.825833 5.567698 29 C 6.184099 5.421993 7.205721 13.902172 6.274231 30 C 5.934280 5.399199 6.674552 13.757642 6.213882 31 C 4.929889 4.865885 5.341760 12.530834 5.446235 32 H 2.098706 2.148565 6.224002 9.357268 1.081327 33 H 3.232983 2.146807 6.088805 12.119030 3.143459 34 H 3.106948 4.826328 1.961943 8.135979 4.195023 35 H 5.080124 6.129909 3.319105 10.934099 6.133264 36 H 6.794870 8.868298 3.346602 7.716490 8.101817 37 H 6.768171 9.004297 4.069457 5.634598 7.966456 38 H 7.928986 10.162274 5.831147 3.484724 8.942181 39 H 6.435960 8.413618 4.879568 3.492871 7.219990 40 H 4.950900 6.986106 2.505177 5.651430 5.987480 41 H 4.163724 4.335478 4.943164 10.708598 4.467761 42 H 7.129596 6.142019 8.281596 14.906474 7.096995 43 H 6.733350 6.106715 7.428069 14.660759 7.000896 44 H 3.250876 3.984208 4.059857 10.900750 4.122419 45 H 2.487655 4.185904 2.716073 9.138253 3.728528 46 H 5.559361 6.814829 2.986332 9.628145 6.538357 47 H 6.593627 7.846255 3.479748 10.549784 7.670554 48 H 6.047750 6.848021 4.177151 11.314932 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324558 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821604 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954073 2.511769 1.501186 2.480221 17 C 7.171015 4.752174 4.800033 3.910668 4.681102 18 C 6.593308 4.336874 4.250169 3.666145 4.352801 19 C 10.202791 8.888169 8.893341 8.907450 9.258990 20 C 7.271319 5.300902 5.255676 4.925310 5.481082 21 C 8.272318 6.345568 6.501998 6.139201 6.773106 22 C 9.127251 7.416870 7.563705 7.334289 7.885263 23 C 9.096413 7.600762 7.594315 7.530713 7.930752 24 C 8.191772 6.751625 6.558824 6.582098 6.864913 25 C 7.234112 5.558580 5.305978 5.221482 5.556746 26 C 3.230166 2.504412 1.521249 2.531928 2.999773 27 C 3.569417 3.558453 2.528498 3.625198 3.677370 28 C 4.230516 4.694245 3.802969 4.775325 4.685270 29 C 4.586156 5.051945 4.343663 5.125007 5.128704 30 C 4.320989 4.372155 3.842951 4.418889 4.665598 31 C 3.655465 3.097691 2.557468 3.116086 3.629440 32 H 3.125897 4.441732 5.175452 6.581342 7.545500 33 H 1.081481 2.862226 3.513108 4.834738 5.836060 34 H 4.224094 2.612097 1.920590 2.522134 3.114205 35 H 4.919238 2.756660 2.168322 1.093923 2.157348 36 H 8.097510 5.711070 5.859852 4.948265 5.682672 37 H 8.542737 6.506210 6.797152 6.307357 7.053592 38 H 9.975628 8.282294 8.528559 8.268695 8.867392 39 H 8.417535 7.205658 6.898360 7.057241 7.205211 40 H 6.667131 5.065713 4.582042 4.589948 4.777628 41 H 3.818473 3.793144 2.718168 3.868247 3.826080 42 H 5.414347 6.097515 5.427263 6.178235 6.098912 43 H 5.003263 5.053276 4.690700 5.090461 5.379726 44 H 2.758368 1.091995 2.186480 2.829829 4.238529 45 H 3.312804 1.091704 2.178380 2.733828 4.167884 46 H 5.954823 4.192831 2.758013 2.160460 1.092079 47 H 6.793758 4.714334 3.506118 2.173487 1.093150 48 H 5.798509 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536239 1.467993 4.229980 0.000000 21 C 4.719336 3.032380 2.501762 3.717440 1.401131 22 C 5.973001 4.409441 3.771987 2.451850 2.422368 23 C 6.318626 5.208978 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759070 2.453570 2.421994 25 C 4.147834 3.761051 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265878 6.742933 27 C 4.873269 7.233879 6.554316 10.517461 7.367863 28 C 6.129253 8.526843 7.908904 11.857003 8.750579 29 C 6.570031 8.971563 8.541871 12.893614 9.534155 30 C 5.856054 8.187006 7.939919 12.698228 9.067047 31 C 4.508419 6.820099 6.580716 11.450635 7.731525 32 H 6.688306 7.830213 6.908299 8.609355 6.949214 33 H 5.700577 7.607692 7.159493 11.135436 7.986560 34 H 2.483600 4.219908 3.197894 7.076830 3.786504 35 H 2.118834 4.259066 4.327726 9.790431 5.694043 36 H 3.491324 1.080408 2.211997 6.608839 2.937747 37 H 4.827945 2.745139 2.728079 4.583872 2.160437 38 H 6.864515 5.076598 4.648538 2.669479 3.407052 39 H 6.172372 5.881473 4.629477 2.673093 3.406298 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897257 7.141838 6.286034 9.762352 6.913259 42 H 7.636815 10.040790 9.621039 13.913832 10.607296 43 H 6.494982 8.736936 8.632566 13.583276 9.834333 44 H 3.382133 5.117599 4.973209 9.809837 6.076321 45 H 2.537405 3.880340 3.478098 8.047441 4.408014 46 H 2.758996 4.803010 4.190970 8.565582 5.084137 47 H 2.698369 4.505262 4.412775 9.441863 5.596089 48 H 3.433132 5.713486 5.405730 10.231505 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050686 9.006036 7.897750 6.689881 27 C 8.695211 9.599925 9.356598 8.136457 7.054978 28 C 10.079025 10.984785 10.719864 9.480508 8.422934 29 C 10.824659 11.830410 11.693706 10.510589 9.371503 30 C 10.292296 11.397810 11.423680 10.334742 9.106943 31 C 8.933770 10.062865 10.147780 9.108604 7.848830 32 H 7.726392 8.140393 7.832495 7.055594 6.582485 33 H 9.019316 9.958279 9.980341 9.054459 8.016789 34 H 5.113310 5.994106 5.829344 4.705895 3.525521 35 H 6.797085 8.064157 8.390533 7.529038 6.155325 36 H 2.933259 4.254302 5.276102 5.284495 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258641 9.048281 8.672600 7.399984 6.420444 42 H 11.903659 12.898411 12.733816 11.531292 10.414150 43 H 11.011564 12.169544 12.280100 11.238609 9.978217 44 H 7.040251 8.188963 8.494831 7.714715 6.486246 45 H 5.352211 6.446495 6.739404 6.015300 4.828191 46 H 6.441302 7.424576 7.300427 6.139725 4.911864 47 H 6.796925 7.949372 8.099227 7.128064 5.817959 48 H 7.831939 8.930474 8.926177 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611146 5.560083 6.390688 7.185726 7.225749 33 H 3.025396 3.438812 3.827252 3.878877 3.505785 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748974 4.031459 4.988179 5.038061 4.081651 36 H 7.280635 8.309340 9.596968 10.010466 9.180828 37 H 8.314895 9.137461 10.505990 11.136363 10.479781 38 H 10.029710 10.623278 12.008914 12.824317 12.346045 39 H 8.121712 8.175743 9.467935 10.592341 10.558355 40 H 5.868466 6.119179 7.467287 8.466225 8.293096 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715342 3.948753 4.877114 4.928620 4.004475 45 H 3.453037 4.474037 5.692960 6.109527 5.407954 46 H 3.322213 3.670069 4.771208 5.480182 5.254124 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192078 3.949807 4.272452 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490680 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822230 4.808056 0.000000 35 H 2.807476 7.106731 4.793406 3.518987 0.000000 36 H 7.816812 8.631809 8.543861 5.258360 5.204848 37 H 9.100176 8.215324 9.227708 5.649253 6.812175 38 H 10.996802 8.904196 10.812695 7.019757 8.936637 39 H 9.407911 7.081222 9.301175 4.984543 8.066287 40 H 7.091795 6.215284 7.405721 2.731338 5.606512 41 H 3.368342 5.172698 3.973041 3.164632 4.516602 42 H 3.389503 7.965445 4.643305 6.927122 6.047158 43 H 2.133472 8.032141 4.069596 6.551269 4.550155 44 H 2.775162 5.156290 2.734516 3.611920 2.594815 45 H 4.087951 4.572744 3.812818 2.518251 3.038806 46 H 4.258875 7.272829 6.122201 2.676367 3.059560 47 H 4.440082 8.507061 6.783140 3.933829 2.523646 48 H 3.086975 7.800569 5.644989 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718785 2.461850 0.000000 39 H 6.299328 4.955672 4.297981 0.000000 40 H 4.754569 4.294940 4.956053 2.478379 0.000000 41 H 8.218188 8.812492 10.093441 7.335961 5.439491 42 H 11.075726 12.220304 13.896826 11.572397 9.489738 43 H 9.680616 11.114267 13.085598 11.515860 9.207514 44 H 6.009829 7.058658 8.999949 8.225997 6.039486 45 H 4.786948 5.462723 7.270666 6.585732 4.512095 46 H 5.816204 6.879734 8.452525 6.364832 4.026438 47 H 5.399152 6.987035 8.883121 7.543820 5.152034 48 H 6.713365 8.115236 9.923417 8.071540 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925574 4.483945 0.000000 45 H 4.548289 7.165858 6.054859 1.776249 0.000000 46 H 3.505811 6.443050 6.090448 4.754891 4.373843 47 H 4.904112 6.914500 6.016787 4.936840 4.823154 48 H 3.546364 5.176248 4.590449 4.427821 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087237601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713083750 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000031 -0.000022 0.000024 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000879 -0.000000563 2 9 0.000000007 -0.000000311 -0.000000263 3 9 0.000000802 0.000000826 0.000000411 4 8 0.000000087 0.000000249 0.000000089 5 7 -0.000000596 0.000000067 0.000000453 6 7 -0.000000662 0.000000394 0.000000258 7 7 -0.000000639 0.000000731 0.000000637 8 7 0.000000276 -0.000000255 -0.000000384 9 7 -0.000000140 0.000000244 0.000000405 10 6 -0.000000694 0.000000612 0.000000837 11 6 -0.000000472 0.000000227 0.000000612 12 6 -0.000000444 0.000000046 0.000000039 13 6 0.000000270 -0.000000110 -0.000000009 14 6 0.000000351 -0.000000245 -0.000000310 15 6 0.000000721 -0.000000278 -0.000000435 16 6 -0.000000112 -0.000000352 -0.000000496 17 6 -0.000000284 -0.000000677 -0.000000656 18 6 -0.000000208 -0.000000512 -0.000000107 19 6 -0.000000162 0.000000168 0.000000208 20 6 -0.000000099 -0.000000282 -0.000000071 21 6 -0.000000254 -0.000000491 -0.000000192 22 6 -0.000000592 -0.000000132 -0.000000085 23 6 -0.000000284 0.000000066 0.000000134 24 6 0.000000117 0.000000142 -0.000000120 25 6 0.000000144 0.000000038 0.000000006 26 6 -0.000000005 0.000000137 -0.000000069 27 6 0.000000404 0.000000449 0.000000268 28 6 0.000000570 0.000000577 0.000000233 29 6 0.000000425 0.000000404 0.000000146 30 6 0.000000268 0.000000042 0.000000112 31 6 0.000000210 -0.000000151 -0.000000220 32 1 -0.000000820 0.000000807 0.000000868 33 1 -0.000000563 0.000000295 0.000000331 34 1 0.000000135 0.000000120 0.000000107 35 1 0.000000146 -0.000000441 -0.000000453 36 1 -0.000000255 -0.000000906 -0.000000691 37 1 -0.000000415 -0.000000685 -0.000000361 38 1 -0.000000499 -0.000000430 -0.000000162 39 1 0.000000251 0.000000394 0.000000283 40 1 0.000000277 0.000000129 0.000000008 41 1 0.000000530 0.000000549 0.000000326 42 1 0.000000604 0.000000489 0.000000172 43 1 0.000000218 -0.000000072 -0.000000131 44 1 -0.000000525 -0.000000235 0.000000006 45 1 -0.000000445 -0.000000149 0.000000065 46 1 0.000000727 -0.000000019 -0.000000275 47 1 0.000000836 -0.000000422 -0.000000615 48 1 0.000000782 -0.000000169 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000413 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 0.000000056 Search for a local minimum. Step number 183 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 89 90 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 149 150 151 152 153 154 155 157 158 159 160 161 162 163 164 165 166 167 168 169 170 172 173 174 175 176 177 178 179 180 181 182 183 DE= -7.89D-10 DEPred=-7.70D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00140 0.00150 0.00229 Eigenvalues --- 0.00340 0.00430 0.00666 0.00819 0.01047 Eigenvalues --- 0.01170 0.01579 0.01680 0.01694 0.01785 Eigenvalues --- 0.01902 0.01935 0.01944 0.02061 0.02115 Eigenvalues --- 0.02140 0.02169 0.02189 0.02212 0.02220 Eigenvalues --- 0.02252 0.02286 0.02317 0.02337 0.02353 Eigenvalues --- 0.02700 0.02773 0.02987 0.03604 0.04230 Eigenvalues --- 0.04260 0.04619 0.04906 0.04997 0.05222 Eigenvalues --- 0.05474 0.05554 0.05686 0.06167 0.06231 Eigenvalues --- 0.06592 0.07003 0.07917 0.08804 0.10700 Eigenvalues --- 0.11051 0.11143 0.11569 0.13334 0.13889 Eigenvalues --- 0.14049 0.14292 0.14888 0.14981 0.15196 Eigenvalues --- 0.15297 0.15566 0.15796 0.15905 0.16173 Eigenvalues --- 0.16463 0.17176 0.17721 0.17966 0.19058 Eigenvalues --- 0.20180 0.20571 0.20978 0.21413 0.21650 Eigenvalues --- 0.22058 0.22357 0.22409 0.22816 0.23385 Eigenvalues --- 0.23712 0.24695 0.24770 0.25013 0.25749 Eigenvalues --- 0.26345 0.27255 0.27387 0.28399 0.29498 Eigenvalues --- 0.30434 0.31521 0.32178 0.32527 0.32847 Eigenvalues --- 0.33500 0.33611 0.34206 0.34731 0.34964 Eigenvalues --- 0.35123 0.35250 0.35394 0.35622 0.35719 Eigenvalues --- 0.35888 0.36099 0.36279 0.36518 0.36769 Eigenvalues --- 0.37420 0.38163 0.38626 0.39004 0.40179 Eigenvalues --- 0.41711 0.42336 0.43166 0.44219 0.45010 Eigenvalues --- 0.45360 0.45867 0.46764 0.47173 0.47447 Eigenvalues --- 0.47640 0.48343 0.49210 0.49743 0.50835 Eigenvalues --- 0.52422 0.54395 0.55127 0.57183 0.58976 Eigenvalues --- 0.62504 0.76757 1.24512 Eigenvalue 1 is 1.60D-08 Eigenvector: D19 D18 D17 D16 D30 1 0.30083 0.29838 0.28324 0.20958 0.20829 D15 D32 D33 D31 D14 1 0.20713 0.19495 0.19368 0.19247 0.19199 Eigenvalue 2 is 9.67D-06 Eigenvector: D57 D60 D54 D58 D61 1 -0.22248 -0.22148 -0.21029 -0.20970 -0.20870 D59 D62 D76 D55 D56 1 -0.20669 -0.20569 0.20283 -0.19751 -0.19450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.76117573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.02660. Iteration 1 RMS(Cart)= 0.00029928 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00002 -0.00003 3.28325 R2 3.24201 -0.00000 0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 -0.00000 -0.00000 -0.00002 -0.00002 2.56030 R4 2.52870 0.00000 -0.00000 0.00002 0.00002 2.52872 R5 2.64240 -0.00000 -0.00000 -0.00003 -0.00003 2.64237 R6 1.83999 0.00000 -0.00000 -0.00001 -0.00001 1.83998 R7 2.54706 -0.00000 -0.00000 -0.00003 -0.00003 2.54703 R8 2.54724 0.00000 -0.00000 0.00002 0.00002 2.54726 R9 2.71968 0.00000 -0.00000 -0.00001 -0.00001 2.71967 R10 2.49545 0.00000 0.00000 -0.00001 -0.00001 2.49543 R11 2.56541 0.00000 -0.00000 0.00002 0.00002 2.56542 R12 2.48961 0.00000 -0.00000 0.00002 0.00002 2.48963 R13 2.46128 0.00000 -0.00000 0.00001 0.00001 2.46130 R14 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00002 -0.00002 2.04339 R17 2.04370 0.00000 -0.00000 0.00002 0.00002 2.04372 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 -0.00000 -0.00002 -0.00002 2.06355 R20 2.06302 0.00000 -0.00000 -0.00002 -0.00002 2.06301 R21 2.95279 -0.00000 -0.00000 -0.00002 -0.00002 2.95277 R22 2.87474 0.00000 0.00000 0.00001 0.00001 2.87476 R23 2.89423 0.00000 0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 -0.00000 0.00000 0.00002 0.00002 2.83685 R25 2.06722 0.00000 -0.00000 -0.00003 -0.00003 2.06718 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00001 0.00001 2.06577 R28 2.06536 -0.00000 0.00000 -0.00001 -0.00001 2.06535 R29 2.59096 0.00000 0.00000 0.00002 0.00002 2.59098 R30 2.04168 -0.00000 -0.00000 -0.00002 -0.00002 2.04166 R31 2.77411 0.00000 0.00000 0.00001 0.00001 2.77411 R32 2.70176 0.00000 0.00000 -0.00001 -0.00001 2.70175 R33 2.64775 0.00000 0.00000 -0.00001 -0.00001 2.64774 R34 2.64694 0.00000 -0.00000 0.00001 0.00001 2.64696 R35 2.61628 -0.00000 0.00000 -0.00001 -0.00001 2.61626 R36 2.05125 -0.00000 0.00000 -0.00002 -0.00002 2.05123 R37 2.64784 0.00000 0.00000 -0.00001 -0.00001 2.64783 R38 2.05002 -0.00000 0.00000 -0.00001 -0.00001 2.05001 R39 2.64595 0.00000 0.00000 0.00002 0.00002 2.64596 R40 2.61816 0.00000 -0.00000 0.00003 0.00003 2.61819 R41 2.05007 0.00000 -0.00000 0.00002 0.00002 2.05008 R42 2.04910 0.00000 -0.00000 0.00001 0.00001 2.04910 R43 2.63422 -0.00000 0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 -0.00000 -0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 0.00000 0.00000 0.00002 0.00002 2.61993 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 0.00000 0.00000 0.00003 0.00003 2.62003 R48 2.62816 0.00000 -0.00000 0.00002 0.00002 2.62818 R49 2.04854 0.00000 -0.00000 0.00002 0.00002 2.04856 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00002 0.00002 1.56258 A2 1.86337 0.00000 -0.00000 -0.00004 -0.00004 1.86333 A3 1.91554 -0.00000 0.00000 -0.00001 -0.00001 1.91553 A4 2.10022 0.00000 -0.00000 0.00002 0.00002 2.10024 A5 2.26390 -0.00000 0.00000 -0.00001 -0.00001 2.26389 A6 1.78351 0.00000 0.00000 0.00002 0.00002 1.78353 A7 1.78416 -0.00000 0.00000 -0.00002 -0.00002 1.78415 A8 1.96240 -0.00000 0.00000 -0.00001 -0.00001 1.96239 A9 2.01405 -0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00002 0.00002 2.12031 A11 2.14882 -0.00000 0.00000 -0.00002 -0.00002 2.14881 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 0.00003 0.00003 1.95212 A16 1.91235 -0.00000 0.00000 -0.00002 -0.00002 1.91233 A17 1.85490 -0.00000 -0.00000 0.00004 0.00004 1.85494 A18 1.92671 -0.00000 0.00000 -0.00001 -0.00001 1.92670 A19 1.91590 0.00000 0.00000 -0.00003 -0.00003 1.91587 A20 1.89999 -0.00000 -0.00000 -0.00001 -0.00001 1.89998 A21 1.92009 0.00000 0.00000 -0.00005 -0.00005 1.92004 A22 1.92681 0.00000 -0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 0.00005 0.00005 1.86853 A24 1.91610 -0.00000 -0.00000 -0.00002 -0.00002 1.91609 A25 1.90543 0.00000 0.00000 0.00002 0.00002 1.90545 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92635 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 0.00001 0.00001 1.92198 A29 1.88710 -0.00000 0.00000 0.00002 0.00002 1.88713 A30 1.91513 -0.00000 -0.00000 -0.00003 -0.00003 1.91510 A31 1.90901 -0.00000 -0.00000 -0.00002 -0.00002 1.90898 A32 1.89275 0.00000 -0.00000 0.00003 0.00003 1.89277 A33 1.91514 -0.00000 0.00000 0.00002 0.00002 1.91516 A34 1.93201 0.00000 -0.00000 -0.00002 -0.00002 1.93199 A35 1.92707 0.00000 0.00000 0.00003 0.00003 1.92710 A36 1.90126 -0.00000 -0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 0.00000 -0.00000 -0.00001 -0.00001 1.89358 A38 1.89407 -0.00000 -0.00000 -0.00001 -0.00001 1.89406 A39 1.98236 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 -0.00000 0.00004 0.00004 2.14007 A41 2.16074 -0.00000 0.00000 -0.00003 -0.00003 2.16070 A42 1.92787 0.00000 -0.00000 -0.00003 -0.00003 1.92784 A43 2.11160 -0.00000 -0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 0.00002 0.00002 2.24342 A45 1.98950 -0.00000 -0.00000 0.00002 0.00002 1.98951 A46 2.08478 -0.00000 0.00000 -0.00003 -0.00003 2.08475 A47 2.20883 0.00000 -0.00000 0.00001 0.00001 2.20884 A48 2.11808 0.00000 0.00000 0.00004 0.00004 2.11812 A49 2.09056 -0.00000 0.00000 -0.00005 -0.00005 2.09052 A50 2.07454 -0.00000 -0.00000 0.00001 0.00001 2.07455 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 -0.00000 0.00001 0.00001 2.09213 A55 2.10267 0.00000 0.00000 0.00001 0.00001 2.10268 A56 2.08835 -0.00000 -0.00000 -0.00002 -0.00002 2.08832 A57 2.09466 -0.00000 0.00000 0.00003 0.00003 2.09469 A58 2.09832 -0.00000 -0.00000 -0.00003 -0.00003 2.09830 A59 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 -0.00000 -0.00001 -0.00001 2.09314 A61 2.08876 -0.00000 -0.00000 0.00001 0.00001 2.08876 A62 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 0.00000 0.00000 -0.00001 -0.00001 2.10751 A64 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00002 -0.00002 2.09857 A67 2.13779 0.00000 0.00000 0.00002 0.00002 2.13781 A68 2.04630 0.00000 -0.00000 0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00001 0.00001 2.09383 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00001 -0.00001 2.10435 A72 2.07358 0.00000 0.00000 0.00001 0.00001 2.07359 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00001 -0.00001 2.13374 A75 2.06559 -0.00000 -0.00000 -0.00001 -0.00001 2.06558 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 -0.00000 0.00001 0.00001 2.12333 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00001 -0.00001 2.12375 A80 2.07824 -0.00000 -0.00000 0.00001 0.00001 2.07824 A81 2.08444 -0.00000 -0.00000 0.00002 0.00002 2.08446 A82 2.05299 -0.00000 0.00000 -0.00003 -0.00003 2.05296 A83 2.14572 0.00000 0.00000 0.00001 0.00001 2.14573 A84 3.13963 -0.00000 -0.00000 -0.00008 -0.00008 3.13955 A85 3.14457 0.00000 -0.00000 0.00008 0.00008 3.14464 D1 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D2 3.13027 0.00000 0.00000 0.00001 0.00001 3.13028 D3 0.00785 -0.00000 -0.00000 0.00003 0.00002 0.00787 D4 -3.10852 -0.00000 -0.00000 0.00004 0.00004 -3.10848 D5 1.17169 -0.00000 -0.00000 0.00013 0.00013 1.17183 D6 -0.94570 0.00000 -0.00000 0.00019 0.00019 -0.94551 D7 -3.04305 0.00000 -0.00000 0.00015 0.00015 -3.04290 D8 0.00975 0.00000 0.00000 -0.00001 -0.00001 0.00974 D9 3.06965 0.00000 0.00000 -0.00005 -0.00005 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-0.79164 -0.00000 -0.00000 -0.00016 -0.00016 -0.79180 D65 -1.78413 -0.00000 -0.00000 -0.00016 -0.00017 -1.78429 D66 1.34558 -0.00000 -0.00000 -0.00018 -0.00018 1.34540 D67 0.30013 -0.00000 -0.00000 -0.00020 -0.00020 0.29994 D68 -2.85334 -0.00000 -0.00000 -0.00021 -0.00021 -2.85355 D69 -0.01351 0.00000 0.00000 -0.00006 -0.00006 -0.01357 D70 -3.14139 0.00000 0.00000 0.00009 0.00009 -3.14130 D71 3.10044 0.00000 0.00000 -0.00009 -0.00009 3.10035 D72 -0.02744 0.00000 0.00000 0.00007 0.00007 -0.02737 D73 2.87459 -0.00000 0.00000 -0.00003 -0.00003 2.87456 D74 -0.26742 -0.00000 -0.00000 -0.00011 -0.00011 -0.26753 D75 -0.28140 -0.00000 -0.00000 -0.00019 -0.00019 -0.28159 D76 2.85978 -0.00000 -0.00000 -0.00027 -0.00027 2.85951 D77 3.12869 -0.00000 0.00000 -0.00002 -0.00002 3.12867 D78 -0.03515 -0.00000 0.00000 -0.00014 -0.00014 -0.03529 D79 -0.01249 -0.00000 0.00000 0.00006 0.00006 -0.01243 D80 3.10686 -0.00000 0.00000 -0.00006 -0.00006 3.10680 D81 -3.13190 0.00000 0.00000 0.00013 0.00013 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0.00408 0.00000 0.00000 0.00003 0.00003 0.00411 D101 -3.10974 0.00000 0.00000 0.00005 0.00005 -3.10969 D102 0.01954 0.00000 0.00000 0.00007 0.00007 0.01961 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 -0.00000 0.00000 0.00002 0.00002 3.12786 D105 -0.02519 0.00000 -0.00000 -0.00002 -0.00002 -0.02522 D106 3.10742 -0.00000 -0.00000 -0.00009 -0.00009 3.10733 D107 -3.13269 0.00000 0.00000 0.00003 0.00003 -3.13266 D108 -0.00008 -0.00000 -0.00000 -0.00004 -0.00004 -0.00012 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00004 0.00004 0.00209 D111 0.01284 0.00000 0.00000 -0.00002 -0.00002 0.01283 D112 -3.12708 0.00000 0.00000 0.00002 0.00002 -3.12706 D113 -3.14100 0.00000 -0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 0.00002 0.00002 -0.00157 D115 -0.00107 -0.00000 -0.00000 -0.00004 -0.00004 -0.00111 D116 3.13833 -0.00000 -0.00000 -0.00001 -0.00001 3.13831 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00003 0.00003 3.14123 D119 -3.13982 0.00000 -0.00000 -0.00002 -0.00002 -3.13984 D120 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00185 D121 3.13380 -0.00000 -0.00000 -0.00003 -0.00003 3.13378 D122 0.00103 0.00000 0.00000 0.00004 0.00004 0.00107 D123 -0.00786 -0.00000 -0.00000 -0.00005 -0.00005 -0.00791 D124 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001398 0.000006 NO RMS Displacement 0.000299 0.000004 NO Predicted change in Energy=-1.529823D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989522 7.932896 6.655283 2 9 0 -2.048695 10.785931 2.831475 3 9 0 2.369868 9.510388 -0.033148 4 8 0 1.063271 8.402024 4.432572 5 7 0 1.116018 11.122931 5.115107 6 7 0 2.081811 10.826978 6.007462 7 7 0 2.796535 12.409322 4.554937 8 7 0 -0.503998 7.371689 6.474216 9 7 0 3.790188 4.334697 11.992255 10 6 0 3.063711 11.625555 5.630719 11 6 0 1.562559 12.059181 4.254283 12 6 0 -0.124664 10.393574 5.118128 13 6 0 -0.076273 9.167918 4.167923 14 6 0 -1.366503 8.305710 4.350769 15 6 0 -1.345366 7.084119 3.427219 16 6 0 -1.491292 7.859346 5.778625 17 6 0 -2.204406 7.262326 8.025387 18 6 0 -0.879831 7.034064 7.754687 19 6 0 3.001825 4.797546 11.275489 20 6 0 0.115816 6.469475 8.673894 21 6 0 -0.119340 6.405284 10.053651 22 6 0 0.821118 5.856634 10.908796 23 6 0 2.028335 5.364546 10.395216 24 6 0 2.277934 5.434037 9.019213 25 6 0 1.328844 5.981653 8.171325 26 6 0 0.036577 9.653980 2.730832 27 6 0 1.163860 9.344433 1.971526 28 6 0 1.278102 9.822098 0.675025 29 6 0 0.301371 10.612526 0.088942 30 6 0 -0.827883 10.929605 0.836270 31 6 0 -0.939524 10.449407 2.129960 32 1 0 4.007662 11.647378 6.157714 33 1 0 0.960299 12.445434 3.443289 34 1 0 0.944191 8.018757 5.319684 35 1 0 -2.230668 8.930388 4.106586 36 1 0 -2.751766 7.052935 8.933030 37 1 0 -1.038463 6.806765 10.468692 38 1 0 0.634735 5.813143 11.976598 39 1 0 3.214686 5.056137 8.623480 40 1 0 1.516660 6.031873 7.104558 41 1 0 1.949638 8.740114 2.406960 42 1 0 0.429890 10.968716 -0.926822 43 1 0 -1.624582 11.543996 0.431638 44 1 0 -0.941950 11.060964 4.836945 45 1 0 -0.280186 10.058496 6.145423 46 1 0 -0.449703 6.490325 3.621732 47 1 0 -2.227492 6.459884 3.592072 48 1 0 -1.332757 7.397832 2.380349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862764 0.000000 3 F 8.714738 5.418189 0.000000 4 O 4.646036 4.234484 4.783130 0.000000 5 N 5.422539 3.917136 5.538679 2.805703 0.000000 6 N 5.874845 5.210533 6.189132 3.065632 1.347828 7 N 7.611064 5.392770 5.443931 4.367793 2.189230 8 N 2.554520 5.226155 7.428252 2.772405 4.306210 9 N 9.348518 12.634511 13.168729 9.007110 10.026289 10 C 7.164293 5.888755 6.085617 3.978501 2.076534 11 C 6.596399 4.084936 5.052737 3.695385 1.347955 12 C 4.077401 3.014071 5.791230 2.418149 1.439188 13 C 4.024830 2.880019 4.873386 1.398282 2.478062 14 C 2.843232 2.987497 5.884764 2.433057 3.831952 15 C 3.720762 3.814839 5.627068 2.923891 5.021890 16 C 1.737421 4.190620 7.170161 2.938052 4.229576 17 C 1.715592 6.278277 9.535081 4.988481 5.865085 18 C 2.543106 6.299267 8.794493 4.084532 5.260193 19 C 8.189809 11.518241 12.267662 7.973441 9.028681 20 C 3.982402 7.579628 9.494235 4.756178 5.943065 21 C 4.703238 8.664428 10.843493 6.081288 6.940571 22 C 6.076530 9.888220 11.639359 6.962694 7.835029 23 C 6.764793 10.159910 11.227441 6.760972 7.865804 24 C 6.291150 9.254761 9.928259 5.596573 6.996829 25 C 4.975342 7.937434 8.991612 4.461726 5.984856 26 C 5.246020 2.374827 3.620007 2.348918 3.001295 27 C 6.417211 3.624630 2.345361 2.637233 3.612124 28 C 7.585855 4.080053 1.338143 4.022677 4.629554 29 C 7.818391 3.615850 2.346975 4.932944 5.117275 30 C 6.893030 2.343474 3.604952 4.785240 4.703677 31 C 5.569010 1.354855 4.063603 3.674914 3.686461 32 H 7.937603 6.963147 6.750990 4.709339 3.118281 33 H 6.803014 3.490317 4.763087 4.163947 2.137344 34 H 4.155153 4.775542 5.736753 0.973674 3.115649 35 H 2.840195 2.258775 6.216006 3.351935 4.126096 36 H 2.453364 7.187388 10.614263 6.052162 6.789784 37 H 4.429096 8.670721 11.367275 6.587630 7.206382 38 H 6.778274 10.750009 12.685201 7.987382 8.689393 39 H 7.116302 9.699538 9.771964 5.778171 7.315673 40 H 4.911356 7.319293 7.985917 3.600372 5.480629 41 H 6.564689 4.511346 2.593076 2.236751 3.702269 42 H 8.854202 4.505729 2.586289 5.975968 6.082718 43 H 7.323719 2.552206 4.506354 5.753609 5.442708 44 H 4.157369 2.307041 6.090176 3.354757 2.077607 45 H 3.481183 3.826100 6.745217 2.735440 2.035672 46 H 4.211191 4.651184 5.516241 2.569269 5.112993 47 H 3.483349 4.396039 6.601781 3.912476 5.936556 48 H 4.615866 3.492176 4.898703 3.310735 5.229891 6 7 8 9 10 6 N 0.000000 7 N 2.263729 0.000000 8 N 4.340885 6.320988 0.000000 9 N 8.993666 11.022732 7.623130 0.000000 10 C 1.320526 1.357564 5.615639 9.703274 0.000000 11 C 2.204900 1.317455 5.583130 11.158235 2.082322 12 C 2.418116 3.593581 3.333865 9.964421 3.456336 13 C 3.285378 4.348506 2.954381 9.976458 4.247264 14 C 4.581734 5.849119 2.474942 10.037565 5.682115 15 C 5.693170 6.839947 3.174080 10.358237 6.702239 16 C 4.650406 6.370648 1.302461 8.884052 5.912213 17 C 5.928779 7.971512 2.304232 7.761586 7.247431 18 C 5.119601 7.255857 1.376535 6.859493 6.414402 19 C 8.059317 10.156136 6.478367 1.161679 8.859400 20 C 5.473832 7.709335 2.456979 5.391642 6.673542 21 C 6.384990 8.647928 3.727500 4.830106 7.546216 22 C 7.093430 9.338710 4.869992 3.507927 8.134357 23 C 7.006669 9.183020 5.080903 2.591380 7.935532 24 C 6.180043 8.297789 4.239181 3.512042 7.101706 25 C 5.359705 7.519794 2.858617 4.834272 6.427914 26 C 4.036732 4.305419 4.417465 11.320704 4.632493 27 C 4.396515 4.328185 5.191115 11.506957 4.711968 28 C 5.485491 4.904395 6.543011 12.825828 5.567743 29 C 6.184241 5.422124 7.205787 13.902225 6.274396 30 C 5.934482 5.399486 6.674586 13.757740 6.214145 31 C 4.930116 4.866201 5.341778 12.530951 5.446515 32 H 2.098698 2.148553 6.223886 9.357589 1.081315 33 H 3.232982 2.146818 6.088807 12.119289 3.143469 34 H 3.106979 4.826290 1.961859 8.136043 4.195009 35 H 5.080143 6.129989 3.319127 10.934115 6.133299 36 H 6.794543 8.868045 3.346616 7.716530 8.101475 37 H 6.767628 9.003796 4.069475 5.634557 7.965836 38 H 7.928629 10.161890 5.831123 3.484671 8.941713 39 H 6.436580 8.414108 4.879521 3.492896 7.220572 40 H 4.951368 6.986451 2.505094 5.651454 5.987891 41 H 4.163661 4.335219 4.943226 10.708558 4.467611 42 H 7.129742 6.142152 8.281673 14.906521 7.097168 43 H 6.733593 6.107099 7.428096 14.660887 7.001228 44 H 3.250844 3.984202 4.059952 10.901113 4.122398 45 H 2.487695 4.185957 2.716087 9.138669 3.728571 46 H 5.559391 6.814944 2.986037 9.627517 6.538402 47 H 6.593611 7.846258 3.479738 10.549502 7.670532 48 H 6.047665 6.847986 4.176993 11.314420 6.911402 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.324550 1.551600 0.000000 14 C 4.762065 2.547583 1.562538 0.000000 15 C 5.821624 3.911748 2.549795 1.531559 0.000000 16 C 5.411862 2.954022 2.511772 1.501195 2.480197 17 C 7.170849 4.752073 4.800027 3.910697 4.681117 18 C 6.593171 4.336823 4.250166 3.666141 4.352724 19 C 10.202949 8.888395 8.893387 8.907371 9.258608 20 C 7.271234 5.300930 5.255689 4.925286 5.480916 21 C 8.272123 6.345540 6.501984 6.139210 6.773002 22 C 9.127095 7.416884 7.563681 7.334260 7.885072 23 C 9.096491 7.600934 7.594353 7.530652 7.930433 24 C 8.192000 6.751885 6.558900 6.582005 6.864508 25 C 7.234238 5.558754 5.306022 5.221378 5.556381 26 C 3.230249 2.504432 1.521257 2.531929 2.999818 27 C 3.569285 3.558383 2.528487 3.625255 3.677536 28 C 4.230431 4.694199 3.802976 4.775402 4.685476 29 C 4.586226 5.051946 4.343685 5.125073 5.128888 30 C 4.321223 4.372203 3.842964 4.418896 4.665680 31 C 3.655754 3.097784 2.557482 3.116046 3.629429 32 H 3.125885 4.441720 5.175473 6.581295 7.545451 33 H 1.081490 2.862230 3.513075 4.834754 5.836099 34 H 4.224037 2.612055 1.920539 2.521992 3.114007 35 H 4.919322 2.756698 2.168317 1.093905 2.157314 36 H 8.097320 5.710956 5.859834 4.948284 5.682683 37 H 8.542369 6.506056 6.797097 6.307410 7.053612 38 H 9.975370 8.282249 8.528508 8.268683 8.867247 39 H 8.417959 7.206038 6.898488 7.057129 7.204715 40 H 6.667429 5.065992 4.582143 4.589805 4.777157 41 H 3.818197 3.793031 2.718147 3.868318 3.826264 42 H 5.414416 6.097519 5.427293 6.178317 6.099123 43 H 5.003589 5.053357 4.690718 5.090451 5.379775 44 H 2.758351 1.091985 2.186461 2.829848 4.238557 45 H 3.312833 1.091696 2.178352 2.733702 4.167752 46 H 5.954954 4.192876 2.758130 2.160472 1.092080 47 H 6.793757 4.714302 3.506108 2.173475 1.093157 48 H 5.798504 4.234311 2.812005 2.169777 1.092937 16 17 18 19 20 16 C 0.000000 17 C 2.431646 0.000000 18 C 2.227060 1.371089 0.000000 19 C 7.731639 6.613860 5.697834 0.000000 20 C 3.591256 2.536259 1.467997 4.229975 0.000000 21 C 4.719364 3.032470 2.501788 3.717443 1.401124 22 C 5.973001 4.409514 3.771998 2.451859 2.422356 23 C 6.318601 5.209008 4.268151 1.429703 2.800276 24 C 5.530877 4.941833 3.759068 2.453553 2.422010 25 C 4.147760 3.761022 2.481814 3.719786 1.400708 26 C 3.852810 6.226904 5.739589 10.265906 6.742948 27 C 4.873327 7.233921 6.554344 10.517415 7.367870 28 C 6.129329 8.526906 7.908946 11.856947 8.750595 29 C 6.570094 8.971618 8.541913 12.893614 9.534187 30 C 5.856064 8.187012 7.939927 12.698272 9.067066 31 C 4.508395 6.820079 6.580706 11.450698 7.731539 32 H 6.688153 7.829858 6.908008 8.609503 6.948979 33 H 5.700553 7.607601 7.159411 11.135591 7.986519 34 H 2.483469 4.219796 3.197798 7.076841 3.786450 35 H 2.118849 4.259122 4.327753 9.790431 5.694066 36 H 3.491327 1.080399 2.212011 6.608911 2.937789 37 H 4.828013 2.745304 2.728122 4.583864 2.160422 38 H 6.864533 5.076704 4.648558 2.669476 3.407037 39 H 6.172310 5.881458 4.629478 2.673075 3.406327 40 H 3.761054 4.025950 2.677727 4.596298 2.148645 41 H 4.897333 7.141895 6.286070 9.762261 6.913260 42 H 7.636894 10.040861 9.621094 13.913827 10.607336 43 H 6.494974 8.736929 8.632566 13.583348 9.834356 44 H 3.382144 5.117578 4.973229 9.810129 6.076416 45 H 2.537239 3.880136 3.478002 8.047781 4.408068 46 H 2.758861 4.802828 4.190702 8.564961 5.083758 47 H 2.698425 4.505412 4.412849 9.441612 5.596080 48 H 3.433134 5.713544 5.405643 10.231012 6.524486 21 22 23 24 25 21 C 0.000000 22 C 1.384468 0.000000 23 C 2.410874 1.401174 0.000000 24 C 2.785733 2.423102 1.400184 0.000000 25 C 2.412437 2.786963 2.411597 1.385485 0.000000 26 C 8.012616 9.050659 9.006061 7.897806 6.689911 27 C 8.695167 9.599843 9.356568 8.136476 7.054999 28 C 10.078993 10.984708 10.719830 9.480518 8.422951 29 C 10.824662 11.830380 11.693716 10.510628 9.371532 30 C 10.292310 11.397808 11.423718 10.334792 9.106961 31 C 8.933785 10.062872 10.147831 9.108666 7.848849 32 H 7.725932 8.139998 7.832506 7.055902 6.582639 33 H 9.019198 9.958185 9.980430 9.054656 8.016896 34 H 5.113202 5.994004 5.829342 4.705971 3.525565 35 H 6.797164 8.064206 8.390543 7.529002 6.155264 36 H 2.933412 4.254443 5.276174 5.284519 4.287099 37 H 1.085464 2.134123 3.389785 3.870899 3.400419 38 H 2.148718 1.084819 2.155024 3.404402 3.871729 39 H 3.870571 3.404795 2.154436 1.084858 2.148819 40 H 3.393093 3.871268 3.396406 2.145426 1.084338 41 H 8.258570 9.048161 8.672536 7.399987 6.420467 42 H 11.903670 12.898383 12.733825 11.531329 10.414183 43 H 11.011597 12.169568 12.280159 11.238669 9.978234 44 H 7.040317 8.189068 8.495067 7.715007 6.486448 45 H 5.352203 6.446568 6.739672 6.015669 4.828448 46 H 6.440959 7.424140 7.299873 6.139100 4.911291 47 H 6.797006 7.949364 8.099050 7.127769 5.817714 48 H 7.831800 8.930222 8.925765 7.808207 6.528789 26 27 28 29 30 26 C 0.000000 27 C 1.393963 0.000000 28 C 2.407487 1.386410 0.000000 29 C 2.822855 2.428183 1.386460 0.000000 30 C 2.442105 2.787225 2.384899 1.390774 0.000000 31 C 1.395179 2.381238 2.725476 2.394198 1.384445 32 H 5.611298 5.560120 6.390777 7.185924 7.226026 33 H 3.025404 3.438566 3.827033 3.878838 3.505978 34 H 3.193724 3.607746 4.993636 5.873800 5.631544 35 H 2.748943 4.031468 4.988208 5.038082 4.081623 36 H 7.280629 8.309370 9.597018 10.010506 9.180819 37 H 8.314855 9.137385 10.505933 11.136345 10.479776 38 H 10.029657 10.623156 12.008797 12.824258 12.346026 39 H 8.121813 8.175809 9.467982 10.592413 10.558439 40 H 5.868541 6.119275 7.467369 8.466296 8.293135 41 H 2.144725 1.082705 2.149709 3.405278 3.869827 42 H 3.906617 3.402563 2.144787 1.084050 2.166106 43 H 3.408505 3.871014 3.383748 2.166651 1.084405 44 H 2.715296 3.948613 4.876987 4.928538 4.004456 45 H 3.453028 4.473988 5.692926 6.109511 5.407949 46 H 3.322482 3.670517 4.771698 5.480626 5.254430 47 H 4.008740 4.737938 5.665936 5.992620 5.434313 48 H 2.662352 3.192097 3.949909 4.272608 3.887480 31 32 33 34 35 31 C 0.000000 32 H 6.490962 0.000000 33 H 3.052587 4.158295 0.000000 34 H 4.430664 4.822244 4.807972 0.000000 35 H 2.807405 7.106752 4.793515 3.518864 0.000000 36 H 7.816778 8.631405 8.543755 5.258249 5.204896 37 H 9.100170 8.214587 9.227455 5.649081 6.812306 38 H 10.996797 8.903614 10.812523 7.019615 8.936713 39 H 9.408009 7.081897 9.301524 4.984710 8.066228 40 H 7.091831 6.215746 7.405957 2.731520 5.606397 41 H 3.368333 5.172601 3.972677 3.164686 4.516623 42 H 3.389526 7.965656 4.643264 6.927164 6.047193 43 H 2.133478 8.032484 4.069919 6.551252 4.550114 44 H 2.775208 5.156255 2.734518 3.611868 2.594913 45 H 4.087968 4.572782 3.812848 2.518229 3.038728 46 H 4.259066 7.272861 6.122359 2.676208 3.059547 47 H 4.439924 8.507041 6.783138 3.933739 2.523514 48 H 3.086979 7.800461 5.645018 3.769579 2.476865 36 37 38 39 40 36 H 0.000000 37 H 2.313928 0.000000 38 H 4.718981 2.461840 0.000000 39 H 6.299331 4.955682 4.297977 0.000000 40 H 4.754507 4.294940 4.956048 2.478403 0.000000 41 H 8.218233 8.812383 10.093270 7.336018 5.439619 42 H 11.075783 12.220296 13.896768 11.572465 9.489813 43 H 9.680592 11.114286 13.085615 11.515951 9.207538 44 H 6.009796 7.058618 9.000012 8.226386 6.039751 45 H 4.786738 5.462544 7.270675 6.586235 4.512459 46 H 5.816005 6.879508 8.452123 6.364128 4.025771 47 H 5.399297 6.987276 8.883181 7.543400 5.151643 48 H 6.713432 8.115248 9.923218 8.070902 5.683587 41 42 43 44 45 41 H 0.000000 42 H 4.288404 0.000000 43 H 4.953655 2.529272 0.000000 44 H 4.433109 5.925493 4.483976 0.000000 45 H 4.548224 7.165847 6.054870 1.776229 0.000000 46 H 3.506288 6.443525 6.090701 4.754976 4.373740 47 H 4.904319 6.914596 6.016647 4.936827 4.823029 48 H 3.546342 5.176439 4.590568 4.427881 4.728934 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773241 1.774420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735354 0.0657716 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5071141894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4696989392 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000024 0.000153 -0.000207 Rot= 1.000000 -0.000006 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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007938 0.000002923 -0.000003675 2 9 -0.000002892 -0.000000544 0.000006829 3 9 -0.000008379 0.000002452 0.000006755 4 8 0.000006630 -0.000005491 -0.000013119 5 7 0.000000203 0.000009356 -0.000014803 6 7 0.000003515 -0.000010273 0.000011645 7 7 -0.000013643 -0.000009426 0.000003770 8 7 -0.000005699 0.000010274 0.000003254 9 7 0.000005700 0.000000200 0.000000276 10 6 -0.000005278 0.000012942 -0.000007519 11 6 0.000003624 0.000000233 -0.000001610 12 6 -0.000007122 0.000004433 -0.000007992 13 6 -0.000004911 0.000009762 0.000000676 14 6 0.000002021 -0.000013263 0.000003179 15 6 -0.000002011 -0.000009682 0.000001797 16 6 0.000002929 -0.000002770 -0.000004438 17 6 0.000016018 0.000003542 -0.000010197 18 6 -0.000004203 -0.000012505 0.000003197 19 6 -0.000007458 -0.000000623 0.000008310 20 6 0.000005220 -0.000006127 -0.000012304 21 6 0.000005352 0.000010675 -0.000002443 22 6 0.000002367 -0.000008488 0.000002919 23 6 0.000008209 0.000002216 -0.000017411 24 6 -0.000008400 0.000006148 -0.000004167 25 6 0.000006307 -0.000011704 0.000009924 26 6 0.000003703 -0.000002435 0.000009579 27 6 0.000007622 -0.000002139 -0.000011024 28 6 -0.000002819 0.000007754 -0.000003109 29 6 0.000003212 -0.000006604 0.000006414 30 6 0.000010054 -0.000006082 -0.000008228 31 6 0.000000904 0.000009979 -0.000005113 32 1 0.000006789 -0.000001363 0.000005178 33 1 0.000001444 -0.000001679 0.000005846 34 1 0.000006873 -0.000006336 0.000010120 35 1 -0.000007244 0.000007037 0.000000569 36 1 -0.000001275 -0.000001836 0.000006260 37 1 -0.000010299 0.000001326 0.000001638 38 1 -0.000003757 -0.000001006 0.000004763 39 1 -0.000005637 0.000003690 0.000002760 40 1 0.000000123 0.000002839 0.000002643 41 1 0.000000662 0.000000793 0.000000930 42 1 -0.000000250 -0.000000934 0.000006057 43 1 0.000000171 0.000000383 0.000001170 44 1 -0.000008229 0.000004669 -0.000001215 45 1 0.000002714 0.000001589 0.000006653 46 1 0.000000389 0.000002053 -0.000000973 47 1 0.000004325 0.000001192 -0.000001208 48 1 0.000000366 0.000002852 -0.000002564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017411 RMS 0.000006451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016805 RMS 0.000004176 Search for a local minimum. Step number 184 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 DE= 1.26D-08 DEPred=-1.53D-10 R=-8.24D+01 Trust test=-8.24D+01 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00008 0.00101 0.00227 0.00317 Eigenvalues --- 0.00395 0.00434 0.00719 0.00867 0.00990 Eigenvalues --- 0.01094 0.01297 0.01636 0.01693 0.01754 Eigenvalues --- 0.01866 0.01944 0.01999 0.02028 0.02105 Eigenvalues --- 0.02137 0.02149 0.02187 0.02199 0.02218 Eigenvalues --- 0.02233 0.02260 0.02300 0.02328 0.02342 Eigenvalues --- 0.02662 0.02781 0.03160 0.03499 0.03770 Eigenvalues --- 0.04049 0.04345 0.04707 0.05008 0.05045 Eigenvalues --- 0.05391 0.05481 0.05550 0.05958 0.06400 Eigenvalues --- 0.06496 0.07390 0.07755 0.08808 0.10091 Eigenvalues --- 0.11024 0.11282 0.12094 0.13369 0.13814 Eigenvalues --- 0.14022 0.14258 0.14315 0.14889 0.15123 Eigenvalues --- 0.15393 0.15507 0.15757 0.15977 0.16226 Eigenvalues --- 0.16362 0.17008 0.17630 0.18264 0.18963 Eigenvalues --- 0.19200 0.20402 0.20823 0.21372 0.21656 Eigenvalues --- 0.21964 0.22100 0.22420 0.22613 0.23067 Eigenvalues --- 0.23731 0.24148 0.24605 0.24974 0.25095 Eigenvalues --- 0.26005 0.26702 0.27145 0.27744 0.29708 Eigenvalues --- 0.30108 0.31800 0.31998 0.32482 0.32841 Eigenvalues --- 0.33241 0.33596 0.33915 0.34182 0.34676 Eigenvalues --- 0.35027 0.35233 0.35426 0.35490 0.35526 Eigenvalues --- 0.35813 0.35855 0.36224 0.36330 0.36594 Eigenvalues --- 0.37264 0.37931 0.38720 0.38928 0.39149 Eigenvalues --- 0.41179 0.42236 0.43301 0.44006 0.44986 Eigenvalues --- 0.45346 0.46164 0.46477 0.46992 0.47408 Eigenvalues --- 0.47661 0.48186 0.48534 0.48944 0.50739 Eigenvalues --- 0.51507 0.52809 0.53709 0.55999 0.58560 Eigenvalues --- 0.59044 0.63103 1.22313 Eigenvalue 1 is 2.02D-08 Eigenvector: D19 D18 D17 D30 D31 1 -0.30791 -0.30669 -0.29227 -0.23623 -0.22374 D32 D33 D34 D35 D36 1 -0.22344 -0.22141 -0.20892 -0.20862 -0.20701 Eigenvalue 2 is 7.89D-05 Eigenvector: D5 D7 D68 D15 D6 1 0.24959 0.24762 -0.21387 -0.20278 0.19550 D76 D35 D16 A85 D34 1 0.19467 0.17893 -0.17489 -0.17005 0.16977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.53549612D-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=T Rises=F RFO-DIIS coefs: 0.02989 0.86010 0.11001 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028146 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28325 0.00000 0.00002 0.00000 0.00003 3.28328 R2 3.24200 0.00000 0.00001 -0.00000 0.00001 3.24201 R3 2.56030 0.00001 0.00001 0.00000 0.00001 2.56032 R4 2.52872 -0.00001 -0.00002 -0.00000 -0.00002 2.52870 R5 2.64237 0.00002 0.00003 -0.00000 0.00003 2.64240 R6 1.83998 0.00001 0.00001 0.00000 0.00001 1.83999 R7 2.54703 0.00001 0.00003 0.00000 0.00003 2.54706 R8 2.54726 -0.00001 -0.00002 -0.00000 -0.00002 2.54724 R9 2.71967 -0.00000 0.00001 0.00000 0.00001 2.71968 R10 2.49543 0.00000 0.00001 0.00000 0.00001 2.49545 R11 2.56542 -0.00000 -0.00002 0.00000 -0.00002 2.56541 R12 2.48963 -0.00001 -0.00002 -0.00000 -0.00002 2.48961 R13 2.46130 -0.00000 -0.00001 0.00000 -0.00001 2.46129 R14 2.60127 -0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04339 0.00001 0.00002 0.00000 0.00002 2.04341 R17 2.04372 -0.00001 -0.00002 -0.00000 -0.00002 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06355 0.00001 0.00002 0.00000 0.00002 2.06357 R20 2.06301 0.00001 0.00002 0.00000 0.00002 2.06302 R21 2.95277 0.00001 0.00002 0.00000 0.00002 2.95279 R22 2.87476 -0.00001 -0.00001 0.00000 -0.00001 2.87475 R23 2.89423 0.00000 0.00001 -0.00000 0.00001 2.89423 R24 2.83685 -0.00001 -0.00002 -0.00000 -0.00002 2.83683 R25 2.06718 0.00001 0.00003 0.00000 0.00003 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06577 -0.00000 -0.00001 0.00000 -0.00001 2.06576 R28 2.06535 0.00000 0.00001 0.00000 0.00001 2.06536 R29 2.59098 -0.00001 -0.00002 -0.00000 -0.00002 2.59096 R30 2.04166 0.00001 0.00002 0.00000 0.00002 2.04168 R31 2.77411 -0.00000 -0.00001 -0.00000 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2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56258 -0.00001 -0.00002 -0.00000 -0.00002 1.56256 A2 1.86333 0.00001 0.00004 0.00001 0.00005 1.86338 A3 1.91553 0.00000 0.00001 -0.00000 0.00001 1.91554 A4 2.10024 -0.00000 -0.00002 0.00000 -0.00002 2.10022 A5 2.26389 -0.00000 0.00002 -0.00000 0.00001 2.26390 A6 1.78353 -0.00001 -0.00002 -0.00000 -0.00002 1.78351 A7 1.78415 0.00001 0.00002 -0.00000 0.00001 1.78416 A8 1.96239 0.00000 0.00001 -0.00000 0.00001 1.96240 A9 2.01405 -0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12031 -0.00000 -0.00002 0.00000 -0.00002 2.12029 A11 2.14881 0.00000 0.00002 -0.00000 0.00002 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A13 2.14418 -0.00000 -0.00001 0.00000 -0.00001 2.14417 A14 2.21156 0.00000 0.00001 -0.00000 0.00001 2.21156 A15 1.95212 -0.00001 -0.00003 0.00000 -0.00003 1.95209 A16 1.91233 0.00000 0.00002 -0.00000 0.00002 1.91235 A17 1.85494 -0.00000 -0.00004 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D115 -0.00111 0.00000 0.00003 0.00000 0.00003 -0.00107 D116 3.13831 0.00000 0.00001 -0.00000 0.00001 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14123 -0.00000 -0.00003 -0.00000 -0.00003 3.14120 D119 -3.13984 0.00000 0.00002 0.00000 0.00002 -3.13982 D120 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13378 -0.00000 0.00002 0.00001 0.00003 3.13380 D122 0.00107 -0.00000 -0.00004 0.00000 -0.00004 0.00104 D123 -0.00791 0.00000 0.00005 0.00001 0.00006 -0.00785 D124 -3.14061 -0.00000 -0.00001 0.00000 -0.00001 -3.14062 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001217 0.000006 NO RMS Displacement 0.000281 0.000004 NO Predicted change in Energy=-1.259171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989569 7.932695 6.655203 2 9 0 -2.048447 10.786323 2.831778 3 9 0 2.369586 9.510034 -0.033309 4 8 0 1.063275 8.401878 4.432480 5 7 0 1.116146 11.122861 5.115042 6 7 0 2.082063 10.826838 6.007264 7 7 0 2.796545 12.409336 4.554790 8 7 0 -0.504000 7.371622 6.474174 9 7 0 3.790307 4.335325 11.992557 10 6 0 3.063887 11.625496 5.630467 11 6 0 1.562552 12.059193 4.254256 12 6 0 -0.124545 10.393509 5.118207 13 6 0 -0.076243 9.167883 4.167956 14 6 0 -1.366531 8.305736 4.350769 15 6 0 -1.345526 7.084248 3.427075 16 6 0 -1.491294 7.859263 5.778583 17 6 0 -2.204439 7.262057 8.025270 18 6 0 -0.879860 7.033834 7.754596 19 6 0 3.001836 4.797939 11.275756 20 6 0 0.115779 6.469307 8.673843 21 6 0 -0.119551 6.404978 10.053570 22 6 0 0.820886 5.856419 10.908805 23 6 0 2.028318 5.364708 10.395354 24 6 0 2.278086 5.434376 9.019399 25 6 0 1.328979 5.981782 8.171417 26 6 0 0.036614 9.654007 2.730894 27 6 0 1.163768 9.344257 1.971467 28 6 0 1.277961 9.821936 0.674974 29 6 0 0.301317 10.612525 0.089001 30 6 0 -0.827799 10.929810 0.836431 31 6 0 -0.939395 10.449642 2.130134 32 1 0 4.007924 11.647268 6.157334 33 1 0 0.960170 12.445522 3.443401 34 1 0 0.944320 8.018633 5.319626 35 1 0 -2.230665 8.930535 4.106709 36 1 0 -2.751800 7.052608 8.932909 37 1 0 -1.038854 6.806186 10.468507 38 1 0 0.634325 5.812762 11.976577 39 1 0 3.214997 5.056782 8.623776 40 1 0 1.516950 6.032169 7.104688 41 1 0 1.949476 8.739788 2.406814 42 1 0 0.429800 10.968705 -0.926762 43 1 0 -1.624421 11.544361 0.431891 44 1 0 -0.941886 11.060905 4.837154 45 1 0 -0.279898 10.058418 6.145533 46 1 0 -0.449775 6.490504 3.621328 47 1 0 -2.227570 6.459937 3.592033 48 1 0 -1.333159 7.398110 2.380243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862868 0.000000 3 F 8.714628 5.418178 0.000000 4 O 4.646092 4.234458 4.783067 0.000000 5 N 5.422743 3.916784 5.538758 2.805786 0.000000 6 N 5.875145 5.210227 6.189117 3.065666 1.347845 7 N 7.611252 5.392299 5.444162 4.367941 2.189211 8 N 2.554531 5.226141 7.428166 2.772417 4.306263 9 N 9.348536 12.634330 13.168809 9.007126 10.026066 10 C 7.164578 5.888364 6.085688 3.978610 2.076536 11 C 6.596539 4.084477 5.052992 3.695537 1.347942 12 C 4.077539 3.013877 5.791316 2.418209 1.439193 13 C 4.024866 2.879984 4.873375 1.398299 2.478044 14 C 2.843207 2.987584 5.884645 2.433079 3.831969 15 C 3.720692 3.814948 5.626789 2.923920 5.021897 16 C 1.737435 4.190675 7.170045 2.938069 4.229669 17 C 1.715596 6.278308 9.534978 4.988515 5.865280 18 C 2.543125 6.299278 8.794427 4.084578 5.260364 19 C 8.189819 11.518110 12.267784 7.973507 9.028558 20 C 3.982411 7.579593 9.494218 4.756232 5.943178 21 C 4.703171 8.664358 10.843538 6.081393 6.940780 22 C 6.076481 9.888144 11.639469 6.962823 7.835195 23 C 6.764797 10.159804 11.227521 6.761034 7.865754 24 C 6.291200 9.254667 9.928287 5.596575 6.996640 25 C 4.975421 7.937403 8.991605 4.461739 5.984766 26 C 5.246036 2.374826 3.619987 2.348883 3.001180 27 C 6.417172 3.624640 2.345338 2.637188 3.612169 28 C 7.585787 4.080053 1.338131 4.022624 4.629556 29 C 7.818339 3.615857 2.346952 4.932884 5.117174 30 C 6.893044 2.343497 3.604925 4.785203 4.703477 31 C 5.569065 1.354863 4.063583 3.674891 3.686210 32 H 7.937937 6.962771 6.750999 4.709420 3.118295 33 H 6.803066 3.489813 4.763513 4.164128 2.137322 34 H 4.155314 4.775579 5.736687 0.973682 3.115704 35 H 2.840148 2.258894 6.215938 3.351962 4.126035 36 H 2.453372 7.187429 10.614170 6.052205 6.789998 37 H 4.428950 8.670663 11.367340 6.587777 7.206753 38 H 6.778182 10.749927 12.685359 7.987548 8.689647 39 H 7.116374 9.699418 9.771965 5.778108 7.315306 40 H 4.911492 7.319276 7.985834 3.600283 5.480372 41 H 6.564630 4.511351 2.593063 2.236707 3.702428 42 H 8.854130 4.505728 2.586262 5.975898 6.082617 43 H 7.323754 2.552230 4.506328 5.753575 5.442451 44 H 4.157403 2.306818 6.090358 3.354826 2.077631 45 H 3.481491 3.826040 6.745264 2.735469 2.035654 46 H 4.211278 4.651150 5.515681 2.569170 5.112926 47 H 3.483198 4.396327 6.601519 3.912435 5.936569 48 H 4.615708 3.492206 4.898548 3.310909 5.229912 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340996 6.321091 0.000000 9 N 8.993418 11.022595 7.623170 0.000000 10 C 1.320533 1.357556 5.615790 9.703116 0.000000 11 C 2.204910 1.317445 5.583188 11.158061 2.082320 12 C 2.418122 3.593573 3.333832 9.964154 3.456342 13 C 3.285342 4.348514 2.954348 9.976382 4.247260 14 C 4.581782 5.849133 2.474950 10.037632 5.682168 15 C 5.693217 6.839960 3.174203 10.358612 6.702297 16 C 4.650557 6.370746 1.302456 8.884082 5.912370 17 C 5.929090 7.971734 2.304212 7.761578 7.247754 18 C 5.119867 7.256083 1.376536 6.859499 6.414704 19 C 8.059194 10.156125 6.478419 1.161681 8.859383 20 C 5.474029 7.709543 2.456998 5.391650 6.673812 21 C 6.385338 8.648266 3.727502 4.830127 7.546649 22 C 7.093711 9.339028 4.870022 3.507949 8.134749 23 C 7.006646 9.183090 5.080944 2.591388 7.935617 24 C 6.179808 8.297686 4.239232 3.512036 7.101571 25 C 5.359595 7.519787 2.858688 4.834260 6.427895 26 C 4.036582 4.305305 4.417430 11.320644 4.632351 27 C 4.396473 4.328306 5.191061 11.506970 4.711984 28 C 5.485410 4.904458 6.542946 12.825851 5.567699 29 C 6.184078 5.421989 7.205722 13.902192 6.274213 30 C 5.934257 5.399172 6.674556 13.757663 6.213854 31 C 4.929870 4.865861 5.341766 12.530855 5.446213 32 H 2.098707 2.148565 6.224066 9.357441 1.081328 33 H 3.232982 2.146805 6.088829 12.119119 3.143458 34 H 3.106980 4.826385 1.961947 8.135994 4.195074 35 H 5.080127 6.129900 3.319108 10.934105 6.133264 36 H 6.794883 8.868291 3.346603 7.716491 8.101829 37 H 6.768194 9.004311 4.069457 5.634596 7.966483 38 H 7.929036 10.162328 5.831146 3.484723 8.942246 39 H 6.436088 8.413786 4.879570 3.492874 7.220162 40 H 4.951015 6.986244 2.505179 5.651433 5.987625 41 H 4.163725 4.335541 4.943161 10.708614 4.467792 42 H 7.129573 6.142012 8.281597 14.906493 7.096974 43 H 6.733324 6.106670 7.428074 14.660780 7.000858 44 H 3.250878 3.984201 4.059850 10.900773 4.122417 45 H 2.487659 4.185903 2.716082 9.138274 3.728528 46 H 5.559378 6.814875 2.986309 9.628113 6.538395 47 H 6.593641 7.846272 3.479742 10.549769 7.670576 48 H 6.047743 6.848028 4.177138 11.314908 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324570 1.551602 0.000000 14 C 4.762066 2.547604 1.562549 0.000000 15 C 5.821616 3.911768 2.549807 1.531563 0.000000 16 C 5.411928 2.954066 2.511767 1.501185 2.480219 17 C 7.171003 4.752154 4.800027 3.910666 4.681105 18 C 6.593329 4.336873 4.250171 3.666145 4.352795 19 C 10.202882 8.888198 8.893356 8.907452 9.258971 20 C 7.271364 5.300912 5.255683 4.925310 5.481071 21 C 8.272343 6.345567 6.501997 6.139200 6.773098 22 C 9.127294 7.416876 7.563708 7.334288 7.885251 23 C 9.096491 7.600786 7.594327 7.530714 7.930735 24 C 8.191872 6.751662 6.558844 6.582100 6.864891 25 C 7.234199 5.558612 5.305995 5.221483 5.556725 26 C 3.230176 2.504416 1.521250 2.531925 2.999773 27 C 3.569458 3.558462 2.528498 3.625192 3.677362 28 C 4.230551 4.694255 3.802969 4.775318 4.685261 29 C 4.586165 5.051954 4.343664 5.125003 5.128700 30 C 4.320973 4.372160 3.842952 4.418888 4.665600 31 C 3.655446 3.097694 2.557471 3.116087 3.629445 32 H 3.125897 4.441734 5.175461 6.581358 7.545521 33 H 1.081481 2.862226 3.513125 4.834737 5.836073 34 H 4.224139 2.612103 1.920591 2.522131 3.114196 35 H 4.919224 2.756658 2.168321 1.093923 2.157348 36 H 8.097489 5.711046 5.859843 4.948263 5.682677 37 H 8.542734 6.506194 6.797144 6.307356 7.053590 38 H 9.975658 8.282293 8.528558 8.268693 8.867383 39 H 8.417662 7.205707 6.898387 7.057243 7.205184 40 H 6.667238 5.065758 4.582070 4.589950 4.777602 41 H 3.818534 3.793153 2.718167 3.868238 3.826066 42 H 5.414354 6.097523 5.427264 6.178231 6.098908 43 H 5.003231 5.053280 4.690702 5.090462 5.379732 44 H 2.758362 1.091994 2.186479 2.829814 4.238519 45 H 3.312801 1.091705 2.178379 2.733832 4.167884 46 H 5.954859 4.192835 2.758022 2.160461 1.092078 47 H 6.793764 4.714331 3.506119 2.173487 1.093151 48 H 5.798513 4.234337 2.812090 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731677 6.613836 5.697838 0.000000 20 C 3.591266 2.536239 1.467993 4.229981 0.000000 21 C 4.719336 3.032382 2.501762 3.717441 1.401130 22 C 5.973001 4.409442 3.771986 2.451851 2.422367 23 C 6.318628 5.208979 4.268148 1.429710 2.800276 24 C 5.530930 4.941835 3.759071 2.453571 2.421995 25 C 4.147834 3.761050 2.481839 3.719792 1.400701 26 C 3.852794 6.226890 5.739583 10.265894 6.742939 27 C 4.873264 7.233872 6.554316 10.517475 7.367867 28 C 6.129248 8.526836 7.908903 11.857017 8.750582 29 C 6.570027 8.971556 8.541871 12.893630 9.534159 30 C 5.856053 8.186999 7.939921 12.698245 9.067053 31 C 4.508418 6.820092 6.580719 11.450652 7.731532 32 H 6.688336 7.830244 6.908362 8.609516 6.949309 33 H 5.700572 7.607666 7.159503 11.135515 7.986593 34 H 2.483598 4.219905 3.197897 7.076844 3.786511 35 H 2.118834 4.259064 4.327728 9.790436 5.694046 36 H 3.491323 1.080408 2.211997 6.608841 2.937748 37 H 4.827946 2.745144 2.728079 4.583871 2.160436 38 H 6.864514 5.076600 4.648537 2.669479 3.407051 39 H 6.172374 5.881473 4.629478 2.673095 3.406300 40 H 3.761165 4.026019 2.677763 4.596304 2.148632 41 H 4.897250 7.141831 6.286032 9.762364 6.913261 42 H 7.636811 10.040783 9.621039 13.913847 10.607300 43 H 6.494982 8.736930 8.632568 13.583293 9.834340 44 H 3.382107 5.117555 4.973189 9.809855 6.076315 45 H 2.537403 3.880323 3.478095 8.047459 4.408019 46 H 2.758988 4.803003 4.190953 8.565550 5.084113 47 H 2.698373 4.505277 4.412778 9.441849 5.596085 48 H 3.433131 5.713491 5.405724 10.231482 6.524684 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412432 2.786963 2.411587 1.385471 0.000000 26 C 8.012625 9.050689 9.006049 7.897770 6.689898 27 C 8.695209 9.599927 9.356609 8.136474 7.054992 28 C 10.079022 10.984786 10.719874 9.480525 8.422947 29 C 10.824657 11.830412 11.693718 10.510606 9.371516 30 C 10.292296 11.397814 11.423694 10.334760 9.106958 31 C 8.933772 10.062870 10.147795 9.108625 7.848847 32 H 7.726468 8.140493 7.832638 7.055763 6.582630 33 H 9.019329 9.958310 9.980407 9.054547 8.016863 34 H 5.113309 5.994107 5.829356 4.705914 3.525541 35 H 6.797087 8.064159 8.390538 7.529043 6.155328 36 H 2.933264 4.254305 5.276104 5.284496 4.287107 37 H 1.085476 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870549 3.404783 2.154418 1.084849 2.148794 40 H 3.393085 3.871266 3.396393 2.145414 1.084336 41 H 8.258637 9.048281 8.672610 7.400001 6.420457 42 H 11.903658 12.898413 12.733827 11.531308 10.414163 43 H 11.011566 12.169550 12.280115 11.238628 9.978232 44 H 7.040233 8.188954 8.494843 7.714739 6.486264 45 H 5.352204 6.446494 6.739419 6.015326 4.828214 46 H 6.441281 7.424551 7.300397 6.139690 4.911830 47 H 6.796928 7.949369 8.099216 7.128044 5.817941 48 H 7.831929 8.930459 8.926157 7.808696 6.529216 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381249 2.725467 2.394185 1.384443 32 H 5.611139 5.560087 6.390681 7.185701 7.225716 33 H 3.025422 3.438879 3.827320 3.878912 3.505781 34 H 3.193730 3.607715 4.993597 5.873769 5.631554 35 H 2.748969 4.031451 4.988171 5.038055 4.081648 36 H 7.280626 8.309332 9.596959 10.010456 9.180819 37 H 8.314888 9.137453 10.505982 11.136356 10.479776 38 H 10.029710 10.623276 12.008912 12.824316 12.346046 39 H 8.121739 8.175769 9.467959 10.592365 10.558380 40 H 5.868490 6.119201 7.467306 8.466244 8.293117 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144764 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715355 3.948775 4.877141 4.928646 4.004496 45 H 3.453040 4.474039 5.692966 6.109535 5.407964 46 H 3.322228 3.670077 4.771217 5.480194 5.254140 47 H 4.008762 4.737796 5.665776 5.992536 5.434379 48 H 2.662387 3.192056 3.949786 4.272442 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490656 0.000000 33 H 3.052303 4.158299 0.000000 34 H 4.430694 4.822284 4.808099 0.000000 35 H 2.807474 7.106736 4.793384 3.518986 0.000000 36 H 7.816802 8.631836 8.543825 5.258357 5.204844 37 H 9.100172 8.215367 9.227693 5.649246 6.812177 38 H 10.996804 8.904282 10.812714 7.019755 8.936638 39 H 9.407938 7.081425 9.301291 4.984570 8.066293 40 H 7.091818 6.215446 7.405817 2.731372 5.606516 41 H 3.368343 5.172722 3.973123 3.164629 4.516593 42 H 3.389503 7.965415 4.643339 6.927122 6.047151 43 H 2.133471 8.032098 4.069569 6.551271 4.550154 44 H 2.775177 5.156289 2.734507 3.611920 2.594798 45 H 4.087960 4.572746 3.812814 2.518245 3.038818 46 H 4.258892 7.272869 6.122241 2.676358 3.059561 47 H 4.440078 8.507089 6.783141 3.933827 2.523640 48 H 3.086980 7.800572 5.645000 3.769872 2.476798 36 37 38 39 40 36 H 0.000000 37 H 2.313648 0.000000 38 H 4.718790 2.461848 0.000000 39 H 6.299329 4.955673 4.297982 0.000000 40 H 4.754568 4.294941 4.956054 2.478380 0.000000 41 H 8.218181 8.812482 10.093437 7.335986 5.439513 42 H 11.075717 12.220297 13.896825 11.572421 9.489756 43 H 9.680606 11.114264 13.085601 11.515886 9.207535 44 H 6.009779 7.058623 8.999933 8.226036 6.039517 45 H 4.786926 5.462704 7.270659 6.585768 4.512131 46 H 5.816199 6.879719 8.452502 6.364793 4.026397 47 H 5.399170 6.987048 8.883122 7.543793 5.152006 48 H 6.713371 8.115234 9.923405 8.071508 5.684127 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433296 5.925601 4.483964 0.000000 45 H 4.548287 7.165867 6.054872 1.776249 0.000000 46 H 3.505814 6.443063 6.090466 4.754888 4.373840 47 H 4.904098 6.914486 6.016781 4.936822 4.823158 48 H 3.546335 5.176238 4.590458 4.427818 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735357 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5065325785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4691172558 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000004 -0.000144 0.000198 Rot= 1.000000 0.000006 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000728 -0.000001245 2 9 0.000000144 -0.000000278 -0.000000184 3 9 0.000001004 0.000000814 0.000000238 4 8 0.000000486 -0.000000027 -0.000000036 5 7 -0.000000508 -0.000000474 0.000000935 6 7 -0.000000848 0.000001020 0.000000487 7 7 -0.000000136 0.000000409 0.000001549 8 7 -0.000000169 -0.000000232 0.000000048 9 7 -0.000000204 0.000000418 0.000000193 10 6 -0.000000566 0.000000474 -0.000000155 11 6 -0.000000638 0.000000781 0.000000407 12 6 -0.000000287 -0.000000184 -0.000000062 13 6 -0.000000454 0.000000397 -0.000000076 14 6 0.000000168 -0.000000565 -0.000000459 15 6 0.000000372 -0.000000495 -0.000000593 16 6 -0.000000266 -0.000000395 0.000000048 17 6 -0.000000357 -0.000000789 -0.000000059 18 6 0.000000162 -0.000000341 -0.000000921 19 6 -0.000000420 0.000000111 0.000000294 20 6 0.000000304 -0.000000369 -0.000000972 21 6 -0.000000532 -0.000000439 0.000000071 22 6 0.000000283 -0.000000637 0.000000219 23 6 -0.000000191 0.000000172 -0.000000567 24 6 -0.000000305 0.000000289 -0.000000024 25 6 0.000000775 -0.000000350 0.000000355 26 6 0.000000476 0.000000201 -0.000000421 27 6 -0.000000090 0.000000778 0.000000715 28 6 0.000000434 0.000000496 0.000000537 29 6 0.000000403 0.000000552 0.000000110 30 6 0.000000282 -0.000000034 0.000000154 31 6 0.000000519 -0.000000527 0.000000311 32 1 -0.000000985 0.000000717 0.000000885 33 1 -0.000000862 0.000000237 -0.000000024 34 1 0.000000065 0.000000201 0.000000121 35 1 0.000000288 -0.000000477 -0.000000415 36 1 -0.000000199 -0.000001046 -0.000000398 37 1 -0.000000768 -0.000000477 -0.000000329 38 1 -0.000000565 -0.000000392 -0.000000095 39 1 -0.000000163 0.000000637 0.000000482 40 1 0.000000114 0.000000197 0.000000349 41 1 0.000000582 0.000000560 0.000000298 42 1 0.000000590 0.000000496 0.000000030 43 1 0.000000112 -0.000000053 -0.000000208 44 1 -0.000000440 -0.000000129 -0.000000131 45 1 -0.000000380 -0.000000130 -0.000000264 46 1 0.000000831 0.000000077 -0.000000351 47 1 0.000001050 -0.000000277 -0.000000561 48 1 0.000000851 -0.000000192 -0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001549 RMS 0.000000497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000834 RMS 0.000000189 Search for a local minimum. Step number 185 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 DE= -1.26D-08 DEPred=-1.26D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.18D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00022 0.00194 0.00266 0.00375 Eigenvalues --- 0.00430 0.00585 0.00760 0.00829 0.00976 Eigenvalues --- 0.01184 0.01477 0.01595 0.01759 0.01773 Eigenvalues --- 0.01969 0.01985 0.02018 0.02067 0.02110 Eigenvalues --- 0.02144 0.02163 0.02201 0.02210 0.02222 Eigenvalues --- 0.02237 0.02267 0.02336 0.02362 0.02401 Eigenvalues --- 0.02644 0.02920 0.03377 0.03551 0.04108 Eigenvalues --- 0.04223 0.04450 0.04765 0.04942 0.05100 Eigenvalues --- 0.05491 0.05549 0.05677 0.06210 0.06739 Eigenvalues --- 0.07313 0.07370 0.07816 0.08958 0.09899 Eigenvalues --- 0.10645 0.11429 0.11906 0.13036 0.13562 Eigenvalues --- 0.14102 0.14281 0.14635 0.15024 0.15254 Eigenvalues --- 0.15461 0.15726 0.15758 0.16058 0.16435 Eigenvalues --- 0.16774 0.17427 0.17520 0.18235 0.19496 Eigenvalues --- 0.19673 0.20483 0.21109 0.21410 0.21723 Eigenvalues --- 0.21975 0.22237 0.22327 0.22696 0.22896 Eigenvalues --- 0.23425 0.23804 0.24672 0.24846 0.25158 Eigenvalues --- 0.25492 0.27204 0.27924 0.29096 0.30223 Eigenvalues --- 0.30453 0.31268 0.31764 0.32358 0.33184 Eigenvalues --- 0.33372 0.33645 0.33916 0.34452 0.34782 Eigenvalues --- 0.35076 0.35221 0.35301 0.35379 0.35570 Eigenvalues --- 0.35757 0.35784 0.35933 0.36578 0.36659 Eigenvalues --- 0.37198 0.37442 0.38361 0.38655 0.40070 Eigenvalues --- 0.40918 0.42158 0.42862 0.44076 0.44941 Eigenvalues --- 0.45362 0.45963 0.46460 0.46958 0.47564 Eigenvalues --- 0.47788 0.48078 0.48603 0.49825 0.50855 Eigenvalues --- 0.51015 0.53043 0.53670 0.54733 0.56197 Eigenvalues --- 0.59645 0.62703 1.22492 Eigenvalue 1 is 8.18D-07 Eigenvector: D63 D67 D65 D64 D68 1 -0.23360 -0.22738 -0.21211 -0.20036 -0.19414 D13 D66 D35 D33 D38 1 -0.18453 -0.17887 -0.17079 -0.16780 -0.16582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.79272092D-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: 0.99890 0.00110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06303 R21 2.95279 0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61627 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00001 -0.00001 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26391 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78417 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14883 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 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1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 0.00000 0.00000 1.92787 A43 2.11159 0.00000 0.00000 0.00000 0.00000 2.11159 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07784 0.00000 -0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 -0.00000 0.00000 0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 -0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 -0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 -0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 -0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 -0.00001 -0.00001 -0.00056 D2 3.13027 0.00000 0.00000 -0.00001 -0.00001 3.13027 D3 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17170 0.00000 0.00000 -0.00001 -0.00001 1.17169 D6 -0.94568 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00853 D25 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00698 -0.00000 -0.00000 0.00001 0.00001 -0.00697 D27 -3.13765 -0.00000 -0.00000 0.00001 0.00001 -3.13765 D28 0.01338 -0.00000 0.00000 -0.00001 -0.00001 0.01337 D29 -3.14087 -0.00000 -0.00000 -0.00001 -0.00001 -3.14088 D30 0.88568 -0.00000 -0.00000 -0.00002 -0.00002 0.88567 D31 3.00947 -0.00000 -0.00000 -0.00002 -0.00002 3.00945 D32 -1.15988 0.00000 -0.00000 -0.00002 -0.00002 -1.15990 D33 3.01985 -0.00000 -0.00000 -0.00002 -0.00002 3.01983 D34 -1.13955 -0.00000 -0.00000 -0.00002 -0.00002 -1.13957 D35 0.97428 -0.00000 -0.00000 -0.00002 -0.00002 0.97426 D36 -1.16878 -0.00000 -0.00000 -0.00001 -0.00001 -1.16879 D37 0.95500 -0.00000 -0.00000 -0.00002 -0.00002 0.95499 D38 3.06884 0.00000 -0.00000 -0.00001 -0.00001 3.06883 D39 -1.01890 0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10532 0.00000 -0.00000 -0.00000 -0.00000 1.10531 D41 -3.11269 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D42 -3.13865 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3.07721 -0.00000 0.00000 -0.00001 -0.00001 3.07719 D61 -1.10698 -0.00000 0.00000 -0.00001 -0.00001 -1.10699 D62 0.99081 -0.00000 0.00000 -0.00001 -0.00001 0.99080 D63 2.36181 0.00000 -0.00000 0.00001 0.00001 2.36183 D64 -0.79166 0.00000 -0.00000 0.00002 0.00001 -0.79165 D65 -1.78415 -0.00000 -0.00000 0.00001 0.00001 -1.78414 D66 1.34556 -0.00000 -0.00000 0.00001 0.00001 1.34557 D67 0.30011 0.00000 -0.00000 0.00002 0.00002 0.30013 D68 -2.85336 0.00000 -0.00000 0.00002 0.00002 -2.85334 D69 -0.01351 0.00000 -0.00000 0.00000 0.00000 -0.01351 D70 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D71 3.10044 0.00000 -0.00000 0.00000 0.00000 3.10044 D72 -0.02744 -0.00000 0.00000 0.00000 0.00000 -0.02744 D73 2.87458 -0.00000 -0.00000 0.00000 0.00000 2.87458 D74 -0.26743 0.00000 -0.00000 0.00000 0.00000 -0.26743 D75 -0.28140 0.00000 -0.00000 0.00001 0.00001 -0.28140 D76 2.85977 0.00000 -0.00000 0.00000 0.00000 2.85977 D77 3.12869 0.00000 -0.00000 -0.00000 -0.00000 3.12868 D78 -0.03515 -0.00000 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0.00000 3.13746 D97 -0.00013 0.00000 -0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13561 -0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 -0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00143 -0.00000 -0.00000 -0.00001 -0.00001 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00001 -0.00001 3.12784 D105 -0.02519 0.00000 -0.00000 -0.00000 -0.00000 -0.02520 D106 3.10742 0.00000 -0.00000 0.00000 0.00000 3.10742 D107 -3.13270 0.00000 0.00000 0.00001 0.00001 -3.13269 D108 -0.00008 0.00000 -0.00000 0.00001 0.00001 -0.00007 D109 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 -0.00000 0.00000 0.00000 0.01285 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D115 -0.00107 0.00000 -0.00000 0.00001 0.00001 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D122 0.00104 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00001 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.126229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989577 7.932676 6.655195 2 9 0 -2.048460 10.786311 2.831776 3 9 0 2.369591 9.510070 -0.033302 4 8 0 1.063267 8.401879 4.432478 5 7 0 1.116145 11.122848 5.115045 6 7 0 2.082046 10.826818 6.007286 7 7 0 2.796586 12.409271 4.554795 8 7 0 -0.504000 7.371640 6.474178 9 7 0 3.790310 4.335337 11.992556 10 6 0 3.063895 11.625445 5.630488 11 6 0 1.562588 12.059152 4.254247 12 6 0 -0.124555 10.393513 5.118199 13 6 0 -0.076253 9.167884 4.167951 14 6 0 -1.366538 8.305736 4.350767 15 6 0 -1.345532 7.084247 3.427075 16 6 0 -1.491299 7.859265 5.778582 17 6 0 -2.204442 7.262045 8.025265 18 6 0 -0.879860 7.033840 7.754596 19 6 0 3.001842 4.797955 11.275753 20 6 0 0.115784 6.469320 8.673843 21 6 0 -0.119553 6.404976 10.053569 22 6 0 0.820886 5.856419 10.908804 23 6 0 2.028324 5.364724 10.395353 24 6 0 2.278097 5.434408 9.019399 25 6 0 1.328991 5.981815 8.171420 26 6 0 0.036606 9.654008 2.730890 27 6 0 1.163766 9.344273 1.971468 28 6 0 1.277959 9.821958 0.674978 29 6 0 0.301308 10.612536 0.089002 30 6 0 -0.827812 10.929809 0.836430 31 6 0 -0.939406 10.449639 2.130132 32 1 0 4.007922 11.647206 6.157371 33 1 0 0.960225 12.445479 3.443375 34 1 0 0.944313 8.018648 5.319631 35 1 0 -2.230671 8.930538 4.106708 36 1 0 -2.751803 7.052586 8.932902 37 1 0 -1.038862 6.806171 10.468506 38 1 0 0.634322 5.812750 11.976575 39 1 0 3.215013 5.056825 8.623778 40 1 0 1.516967 6.032211 7.104692 41 1 0 1.949481 8.739813 2.406817 42 1 0 0.429790 10.968718 -0.926760 43 1 0 -1.624440 11.544354 0.431889 44 1 0 -0.941883 11.060919 4.837134 45 1 0 -0.279923 10.058426 6.145525 46 1 0 -0.449774 6.490512 3.621323 47 1 0 -2.227568 6.459929 3.592040 48 1 0 -1.333173 7.398108 2.380243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862866 0.000000 3 F 8.714635 5.418177 0.000000 4 O 4.646092 4.234455 4.783070 0.000000 5 N 5.422750 3.916798 5.538742 2.805773 0.000000 6 N 5.875134 5.210238 6.189120 3.065658 1.347846 7 N 7.611259 5.392334 5.444109 4.367899 2.189211 8 N 2.554530 5.226129 7.428170 2.772410 4.306236 9 N 9.348537 12.634326 13.168811 9.007126 10.026047 10 C 7.164572 5.888388 6.085671 3.978582 2.076539 11 C 6.596557 4.084510 5.052935 3.695502 1.347943 12 C 4.077552 3.013873 5.791304 2.418210 1.439193 13 C 4.024870 2.879978 4.873375 1.398300 2.478040 14 C 2.843206 2.987575 5.884654 2.433078 3.831965 15 C 3.720683 3.814940 5.626808 2.923919 5.021891 16 C 1.737435 4.190668 7.170051 2.938066 4.229659 17 C 1.715597 6.278305 9.534983 4.988513 5.865278 18 C 2.543127 6.299271 8.794430 4.084574 5.260347 19 C 8.189819 11.518104 12.267783 7.973504 9.028535 20 C 3.982413 7.579585 9.494218 4.756226 5.943154 21 C 4.703174 8.664357 10.843543 6.081394 6.940770 22 C 6.076484 9.888143 11.639474 6.962824 7.835183 23 C 6.764798 10.159797 11.227520 6.761030 7.865730 24 C 6.291200 9.254656 9.928283 5.596566 6.996604 25 C 4.975422 7.937390 8.991601 4.461727 5.984726 26 C 5.246040 2.374824 3.619986 2.348885 3.001181 27 C 6.417177 3.624638 2.345338 2.637190 3.612156 28 C 7.585792 4.080052 1.338132 4.022626 4.629546 29 C 7.818341 3.615856 2.346952 4.932886 5.117176 30 C 6.893045 2.343497 3.604925 4.785203 4.703486 31 C 5.569066 1.354863 4.063583 3.674890 3.686218 32 H 7.937919 6.962794 6.750994 4.709395 3.118296 33 H 6.803097 3.489854 4.763426 4.164090 2.137322 34 H 4.155311 4.775570 5.736694 0.973683 3.115676 35 H 2.840150 2.258882 6.215944 3.351959 4.126033 36 H 2.453374 7.187429 10.614176 6.052204 6.789999 37 H 4.428955 8.670666 11.367348 6.587782 7.206754 38 H 6.778186 10.749929 12.685365 7.987552 8.689642 39 H 7.116374 9.699404 9.771958 5.778096 7.315264 40 H 4.911492 7.319259 7.985827 3.600264 5.480323 41 H 6.564639 4.511350 2.593062 2.236711 3.702405 42 H 8.854133 4.505729 2.586262 5.975900 6.082619 43 H 7.323753 2.552230 4.506329 5.753575 5.442465 44 H 4.157440 2.306813 6.090332 3.354827 2.077631 45 H 3.481494 3.826026 6.745260 2.735478 2.035654 46 H 4.211272 4.651136 5.515690 2.569161 5.112909 47 H 3.483183 4.396324 6.601541 3.912430 5.936563 48 H 4.615697 3.492197 4.898576 3.310914 5.229913 6 7 8 9 10 6 N 0.000000 7 N 2.263725 0.000000 8 N 4.340953 6.321046 0.000000 9 N 8.993384 11.022531 7.623171 0.000000 10 C 1.320534 1.357553 5.615741 9.703055 0.000000 11 C 2.204910 1.317445 5.583157 11.158024 2.082321 12 C 2.418122 3.593573 3.333822 9.964158 3.456343 13 C 3.285341 4.348499 2.954343 9.976385 4.247252 14 C 4.581772 5.849121 2.474950 10.037633 5.682155 15 C 5.693208 6.839939 3.174210 10.358612 6.702280 16 C 4.650534 6.370727 1.302455 8.884083 5.912346 17 C 5.929067 7.971724 2.304210 7.761577 7.247730 18 C 5.119831 7.256049 1.376535 6.859498 6.414661 19 C 8.059155 10.156059 6.478419 1.161681 8.859317 20 C 5.473984 7.709492 2.456998 5.391650 6.673754 21 C 6.385307 8.648234 3.727503 4.830125 7.546608 22 C 7.093679 9.338988 4.870023 3.507947 8.134702 23 C 7.006604 9.183027 5.080944 2.591388 7.935552 24 C 6.179754 8.297604 4.239232 3.512037 7.101489 25 C 5.359536 7.519707 2.858689 4.834259 6.427814 26 C 4.036592 4.305298 4.417427 11.320645 4.632354 27 C 4.396476 4.328266 5.191061 11.506971 4.711970 28 C 5.485417 4.904426 6.542947 12.825852 5.567693 29 C 6.184094 5.421990 7.205720 13.902193 6.274228 30 C 5.934276 5.399195 6.674550 13.757662 6.213878 31 C 4.929884 4.865879 5.341759 12.530854 5.446230 32 H 2.098705 2.148564 6.224008 9.357359 1.081327 33 H 3.232984 2.146808 6.088807 12.119088 3.143460 34 H 3.106948 4.826330 1.961939 8.135995 4.195026 35 H 5.080118 6.129900 3.319106 10.934106 6.133258 36 H 6.794863 8.868287 3.346601 7.716487 8.101810 37 H 6.768173 9.004297 4.069458 5.634595 7.966457 38 H 7.929010 10.162297 5.831148 3.484720 8.942207 39 H 6.436029 8.413689 4.879570 3.492875 7.220069 40 H 4.950947 6.986150 2.505180 5.651432 5.987532 41 H 4.163717 4.335472 4.943166 10.708616 4.467756 42 H 7.129592 6.142016 8.281595 14.906494 7.096992 43 H 6.733345 6.106710 7.428067 14.660780 7.000892 44 H 3.250877 3.984208 4.059856 10.900787 4.122421 45 H 2.487656 4.185905 2.716071 9.138288 3.728529 46 H 5.559359 6.814831 2.986320 9.628117 6.538360 47 H 6.593627 7.846254 3.479745 10.549759 7.670555 48 H 6.047745 6.848017 4.177144 11.314911 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324557 1.551602 0.000000 14 C 4.762061 2.547603 1.562547 0.000000 15 C 5.821603 3.911768 2.549806 1.531563 0.000000 16 C 5.411920 2.954066 2.511766 1.501185 2.480219 17 C 7.171006 4.752163 4.800029 3.910666 4.681099 18 C 6.593312 4.336874 4.250170 3.666145 4.352795 19 C 10.202842 8.888200 8.893357 8.907452 9.258971 20 C 7.271333 5.300910 5.255681 4.925310 5.481072 21 C 8.272330 6.345576 6.502002 6.139202 6.773098 22 C 9.127275 7.416885 7.563713 7.334291 7.885252 23 C 9.096453 7.600787 7.594327 7.530714 7.930735 24 C 8.191817 6.751653 6.558838 6.582098 6.864892 25 C 7.234144 5.558599 5.305988 5.221481 5.556729 26 C 3.230164 2.504413 1.521249 2.531926 2.999775 27 C 3.569413 3.558453 2.528497 3.625198 3.677375 28 C 4.230511 4.694245 3.802968 4.775324 4.685275 29 C 4.586153 5.051945 4.343662 5.125005 5.128707 30 C 4.320984 4.372154 3.842949 4.418886 4.665600 31 C 3.655458 3.097689 2.557467 3.116084 3.629444 32 H 3.125898 4.441733 5.175453 6.581342 7.545501 33 H 1.081482 2.862228 3.513108 4.834735 5.836060 34 H 4.224095 2.612094 1.920590 2.522131 3.114203 35 H 4.919229 2.756653 2.168317 1.093923 2.157351 36 H 8.097499 5.711058 5.859847 4.948263 5.682669 37 H 8.542738 6.506210 6.797153 6.307360 7.053590 38 H 9.975648 8.282306 8.528566 8.268697 8.867383 39 H 8.417594 7.205695 6.898379 7.057241 7.205187 40 H 6.667169 5.065738 4.582057 4.589947 4.777609 41 H 3.818468 3.793144 2.718168 3.868248 3.826086 42 H 5.414344 6.097515 5.427262 6.178233 6.098915 43 H 5.003258 5.053275 4.690699 5.090458 5.379729 44 H 2.758369 1.091995 2.186482 2.829826 4.238528 45 H 3.312806 1.091706 2.178381 2.733827 4.167882 46 H 5.954825 4.192829 2.758014 2.160459 1.092078 47 H 6.793755 4.714331 3.506117 2.173487 1.093149 48 H 5.798505 4.234338 2.812092 2.169763 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731677 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467993 4.229980 0.000000 21 C 4.719338 3.032383 2.501762 3.717440 1.401131 22 C 5.973003 4.409443 3.771987 2.451850 2.422369 23 C 6.318627 5.208979 4.268148 1.429709 2.800276 24 C 5.530929 4.941834 3.759070 2.453571 2.421994 25 C 4.147834 3.761050 2.481839 3.719791 1.400701 26 C 3.852794 6.226892 5.739582 10.265893 6.742936 27 C 4.873267 7.233875 6.554317 10.517473 7.367866 28 C 6.129251 8.526839 7.908904 11.857015 8.750581 29 C 6.570027 8.971557 8.541870 12.893628 9.534157 30 C 5.856050 8.186999 7.939918 12.698243 9.067049 31 C 4.508415 6.820092 6.580716 11.450649 7.731527 32 H 6.688304 7.830207 6.908306 8.609430 6.949236 33 H 5.700573 7.607682 7.159496 11.135483 7.986573 34 H 2.483594 4.219900 3.197891 7.076841 3.786504 35 H 2.118834 4.259066 4.327729 9.790436 5.694046 36 H 3.491323 1.080408 2.211996 6.608838 2.937748 37 H 4.827949 2.745146 2.728081 4.583871 2.160438 38 H 6.864518 5.076602 4.648539 2.669478 3.407053 39 H 6.172372 5.881471 4.629476 2.673094 3.406299 40 H 3.761164 4.026019 2.677763 4.596302 2.148630 41 H 4.897257 7.141837 6.286036 9.762363 6.913262 42 H 7.636812 10.040785 9.621039 13.913846 10.607297 43 H 6.494978 8.736929 8.632564 13.583290 9.834335 44 H 3.382126 5.117585 4.973208 9.809868 6.076329 45 H 2.537398 3.880328 3.478096 8.047470 4.408022 46 H 2.758989 4.803001 4.190957 8.565553 5.084118 47 H 2.698370 4.505265 4.412773 9.441840 5.596079 48 H 3.433130 5.713484 5.405724 10.231484 6.524685 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401180 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012629 9.050693 9.006047 7.897762 6.689889 27 C 8.695213 9.599930 9.356607 8.136468 7.054985 28 C 10.079026 10.984790 10.719872 9.480518 8.422941 29 C 10.824661 11.830415 11.693715 10.510599 9.371509 30 C 10.292298 11.397816 11.423690 10.334752 9.106949 31 C 8.933774 10.062871 10.147791 9.108615 7.848836 32 H 7.726409 8.140426 7.832553 7.055662 6.582531 33 H 9.019328 9.958301 9.980377 9.054499 8.016817 34 H 5.113308 5.994107 5.829352 4.705907 3.525530 35 H 6.797090 8.064162 8.390537 7.529040 6.155326 36 H 2.933263 4.254305 5.276103 5.284494 4.287107 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404414 3.871738 39 H 3.870548 3.404782 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396391 2.145411 1.084335 41 H 8.258643 9.048285 8.672609 7.399996 6.420452 42 H 11.903661 12.898416 12.733825 11.531301 10.414156 43 H 11.011567 12.169551 12.280111 11.238619 9.978223 44 H 7.040258 8.188977 8.494855 7.714742 6.486264 45 H 5.352217 6.446508 6.739427 6.015327 4.828210 46 H 6.441284 7.424555 7.300400 6.139695 4.911838 47 H 6.796919 7.949361 8.099207 7.128039 5.817940 48 H 7.831929 8.930461 8.926158 7.808699 6.529221 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822838 2.428169 1.386445 0.000000 30 C 2.442103 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381248 2.725466 2.394184 1.384443 32 H 5.611146 5.560081 6.390685 7.185724 7.225746 33 H 3.025396 3.438810 3.827250 3.878875 3.505780 34 H 3.193730 3.607719 4.993601 5.873771 5.631552 35 H 2.748968 4.031455 4.988174 5.038055 4.081644 36 H 7.280630 8.309336 9.596963 10.010459 9.180820 37 H 8.314897 9.137461 10.505990 11.136363 10.479782 38 H 10.029716 10.623282 12.008918 12.824322 12.346050 39 H 8.121729 8.175760 9.467950 10.592356 10.558370 40 H 5.868477 6.119191 7.467297 8.466234 8.293104 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906592 3.402539 2.144765 1.084042 2.166084 43 H 3.408502 3.871015 3.383735 2.166648 1.084405 44 H 2.715346 3.948756 4.877117 4.928624 4.004477 45 H 3.453039 4.474037 5.692961 6.109529 5.407956 46 H 3.322219 3.670080 4.771220 5.480191 5.254132 47 H 4.008766 4.737810 5.665793 5.992548 5.434385 48 H 2.662393 3.192078 3.949809 4.272454 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490676 0.000000 33 H 3.052308 4.158302 0.000000 34 H 4.430690 4.822234 4.808058 0.000000 35 H 2.807470 7.106726 4.793396 3.518983 0.000000 36 H 7.816804 8.631802 8.543850 5.258352 5.204847 37 H 9.100178 8.215324 9.227709 5.649247 6.812181 38 H 10.996808 8.904223 10.812715 7.019756 8.936643 39 H 9.407926 7.081313 9.301229 4.984562 8.066290 40 H 7.091804 6.215340 7.405756 2.731357 5.606513 41 H 3.368342 5.172695 3.973039 3.164637 4.516599 42 H 3.389503 7.965444 4.643304 6.927124 6.047151 43 H 2.133472 8.032137 4.069591 6.551268 4.550148 44 H 2.775163 5.156290 2.734518 3.611918 2.594807 45 H 4.087952 4.572743 3.812822 2.518243 3.038803 46 H 4.258882 7.272832 6.122205 2.676365 3.059561 47 H 4.440082 8.507063 6.783137 3.933829 2.523649 48 H 3.086981 7.800566 5.644988 3.769883 2.476797 36 37 38 39 40 36 H 0.000000 37 H 2.313648 0.000000 38 H 4.718790 2.461849 0.000000 39 H 6.299326 4.955672 4.297981 0.000000 40 H 4.754567 4.294941 4.956054 2.478378 0.000000 41 H 8.218186 8.812491 10.093444 7.335978 5.439505 42 H 11.075720 12.220304 13.896830 11.572412 9.489746 43 H 9.680607 11.114268 13.085605 11.515875 9.207522 44 H 6.009814 7.058657 8.999962 8.226032 6.039509 45 H 4.786934 5.462721 7.270677 6.585767 4.512120 46 H 5.816195 6.879722 8.452506 6.364799 4.026409 47 H 5.399155 6.987038 8.883112 7.543791 5.152010 48 H 6.713363 8.115233 9.923406 8.071513 5.684135 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925578 4.483947 0.000000 45 H 4.548288 7.165860 6.054861 1.776252 0.000000 46 H 3.505824 6.443060 6.090455 4.754891 4.373837 47 H 4.904117 6.914498 6.016785 4.936837 4.823152 48 H 3.546364 5.176250 4.590455 4.427823 4.729057 46 47 48 46 H 0.000000 47 H 1.778298 0.000000 48 H 1.773247 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340547 0.0735360 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085679524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711525516 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000001330 -0.000000413 2 9 -0.000000291 -0.000000085 -0.000000182 3 9 0.000000919 0.000000876 0.000000354 4 8 -0.000000376 0.000000439 0.000000459 5 7 0.000001871 -0.000000236 0.000001580 6 7 -0.000001668 0.000000592 0.000000386 7 7 -0.000000930 0.000001858 -0.000000626 8 7 0.000000638 -0.000001291 -0.000000796 9 7 -0.000000578 0.000000834 -0.000000275 10 6 -0.000002230 -0.000000598 0.000001062 11 6 -0.000000864 0.000000695 0.000000438 12 6 -0.000000356 0.000000344 0.000000197 13 6 0.000000687 -0.000000177 0.000000656 14 6 0.000000239 -0.000000368 -0.000000544 15 6 0.000001005 0.000000111 -0.000000136 16 6 -0.000000583 0.000000240 0.000000153 17 6 -0.000000688 -0.000000786 -0.000000150 18 6 -0.000000392 0.000000557 -0.000000677 19 6 0.000000087 -0.000000495 0.000000831 20 6 -0.000000179 -0.000000477 0.000000527 21 6 -0.000000245 -0.000000107 -0.000000251 22 6 0.000000144 -0.000000581 -0.000000728 23 6 -0.000000439 0.000000347 -0.000000083 24 6 0.000000004 0.000000398 0.000001122 25 6 -0.000000082 -0.000000645 -0.000000202 26 6 0.000000520 0.000000254 0.000000782 27 6 0.000000593 0.000000429 0.000000171 28 6 0.000000313 0.000000357 -0.000000032 29 6 0.000000389 0.000000771 0.000000287 30 6 0.000000514 0.000000219 -0.000000240 31 6 -0.000000140 -0.000000454 -0.000000732 32 1 -0.000000343 0.000000743 0.000000837 33 1 -0.000000077 0.000000150 0.000000734 34 1 0.000000476 0.000000190 -0.000000677 35 1 -0.000000157 -0.000000916 -0.000000424 36 1 -0.000000309 -0.000001006 -0.000000542 37 1 -0.000000575 -0.000000669 -0.000000545 38 1 -0.000000586 -0.000000403 -0.000000134 39 1 0.000000424 0.000000430 0.000000112 40 1 0.000000274 0.000000411 -0.000000290 41 1 0.000000546 0.000000369 0.000000393 42 1 0.000000549 0.000000441 0.000000225 43 1 0.000000262 -0.000000161 -0.000000135 44 1 -0.000000373 -0.000000701 0.000000156 45 1 -0.000000325 0.000000241 -0.000000910 46 1 0.000000860 -0.000000120 -0.000000345 47 1 0.000000387 -0.000000650 -0.000000455 48 1 0.000000800 -0.000000039 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001534 RMS 0.000000285 Search for a local minimum. Step number 186 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 DE= 2.36D-11 DEPred=-3.13D-11 R=-7.56D-01 Trust test=-7.56D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00160 0.00267 0.00380 0.00405 Eigenvalues --- 0.00476 0.00608 0.00769 0.01005 0.01143 Eigenvalues --- 0.01328 0.01587 0.01766 0.01822 0.01938 Eigenvalues --- 0.01970 0.02004 0.02078 0.02103 0.02140 Eigenvalues --- 0.02148 0.02183 0.02205 0.02215 0.02243 Eigenvalues --- 0.02269 0.02307 0.02344 0.02353 0.02457 Eigenvalues --- 0.02709 0.03219 0.03510 0.03646 0.04286 Eigenvalues --- 0.04411 0.04612 0.04926 0.05000 0.05206 Eigenvalues --- 0.05522 0.05552 0.06003 0.06092 0.06624 Eigenvalues --- 0.07582 0.07601 0.08179 0.08854 0.09691 Eigenvalues --- 0.11161 0.11576 0.12164 0.13362 0.13554 Eigenvalues --- 0.14101 0.14666 0.14737 0.15126 0.15359 Eigenvalues --- 0.15548 0.15712 0.15789 0.16274 0.16376 Eigenvalues --- 0.16832 0.17620 0.18379 0.18909 0.19622 Eigenvalues --- 0.20148 0.20773 0.21221 0.21536 0.21960 Eigenvalues --- 0.22304 0.22403 0.22566 0.23063 0.23156 Eigenvalues --- 0.23352 0.23917 0.24778 0.24929 0.25347 Eigenvalues --- 0.25893 0.27567 0.28238 0.29568 0.29886 Eigenvalues --- 0.30940 0.31182 0.32467 0.32917 0.33186 Eigenvalues --- 0.33633 0.33871 0.34193 0.34382 0.34761 Eigenvalues --- 0.35086 0.35249 0.35308 0.35343 0.35612 Eigenvalues --- 0.35742 0.35910 0.36014 0.36427 0.36604 Eigenvalues --- 0.37049 0.37534 0.38671 0.39198 0.40389 Eigenvalues --- 0.40793 0.41447 0.42871 0.43807 0.44758 Eigenvalues --- 0.45430 0.46116 0.46265 0.46961 0.47424 Eigenvalues --- 0.47822 0.48237 0.48847 0.49664 0.50592 Eigenvalues --- 0.50976 0.52879 0.53196 0.54645 0.55820 Eigenvalues --- 0.58982 0.63476 1.23160 Eigenvalue 1 is 2.61D-06 Eigenvector: D63 D65 D35 D33 D38 1 0.24115 0.18890 0.17914 0.17757 0.17753 D36 D67 D64 D93 D32 1 0.17596 0.17349 0.15595 0.15311 0.15180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.03963197D-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= 1.00000000D-04 Quartic linear search produced a step of -0.63050. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 0.00000 -0.00001 -0.00001 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56540 0.00000 0.00000 0.00000 0.00001 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93211 R19 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95278 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00001 1.86338 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 0.00000 2.10022 A5 2.26391 -0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14883 -0.00000 -0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00000 0.00000 0.00001 1.95210 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91236 A17 1.85490 -0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 -0.00000 -0.00000 0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 -0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00001 0.00001 1.88711 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 -0.00000 -0.00001 1.90900 A32 1.89275 -0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00001 1.91515 A34 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 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3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00001 -0.00001 3.13379 D122 0.00103 0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00001 -0.00001 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.954929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932660 6.655201 2 9 0 -2.048452 10.786323 2.831768 3 9 0 2.369615 9.510053 -0.033273 4 8 0 1.063246 8.401862 4.432483 5 7 0 1.116154 11.122843 5.115044 6 7 0 2.082058 10.826807 6.007274 7 7 0 2.796586 12.409277 4.554793 8 7 0 -0.504016 7.371635 6.474176 9 7 0 3.790362 4.335431 11.992547 10 6 0 3.063904 11.625436 5.630476 11 6 0 1.562586 12.059159 4.254252 12 6 0 -0.124550 10.393511 5.118203 13 6 0 -0.076264 9.167878 4.167957 14 6 0 -1.366556 8.305745 4.350773 15 6 0 -1.345560 7.084261 3.427072 16 6 0 -1.491317 7.859267 5.778586 17 6 0 -2.204457 7.262023 8.025266 18 6 0 -0.879875 7.033821 7.754592 19 6 0 3.001870 4.798008 11.275746 20 6 0 0.115773 6.469301 8.673835 21 6 0 -0.119560 6.404954 10.053561 22 6 0 0.820889 5.856413 10.908793 23 6 0 2.028333 5.364737 10.395341 24 6 0 2.278101 5.434419 9.019388 25 6 0 1.328985 5.981810 8.171409 26 6 0 0.036603 9.653998 2.730896 27 6 0 1.163768 9.344258 1.971483 28 6 0 1.277978 9.821947 0.674998 29 6 0 0.301338 10.612535 0.089014 30 6 0 -0.827789 10.929814 0.836433 31 6 0 -0.939398 10.449639 2.130132 32 1 0 4.007939 11.647192 6.157349 33 1 0 0.960217 12.445498 3.443390 34 1 0 0.944289 8.018620 5.319631 35 1 0 -2.230686 8.930548 4.106716 36 1 0 -2.751817 7.052552 8.932902 37 1 0 -1.038873 6.806140 10.468500 38 1 0 0.634330 5.812746 11.976565 39 1 0 3.215025 5.056857 8.623767 40 1 0 1.516959 6.032214 7.104680 41 1 0 1.949472 8.739791 2.406836 42 1 0 0.429833 10.968722 -0.926746 43 1 0 -1.624407 11.544366 0.431886 44 1 0 -0.941882 11.060919 4.837148 45 1 0 -0.279908 10.058428 6.145531 46 1 0 -0.449806 6.490518 3.621309 47 1 0 -2.227599 6.459947 3.592040 48 1 0 -1.333208 7.398127 2.380243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862898 0.000000 3 F 8.714640 5.418177 0.000000 4 O 4.646086 4.234454 4.783061 0.000000 5 N 5.422776 3.916800 5.538720 2.805784 0.000000 6 N 5.875162 5.210239 6.189082 3.065665 1.347844 7 N 7.611285 5.392326 5.444094 4.367929 2.189211 8 N 2.554526 5.226138 7.428155 2.772397 4.306246 9 N 9.348535 12.634304 13.168735 9.007085 10.025986 10 C 7.164598 5.888383 6.085634 3.978599 2.076536 11 C 6.596580 4.084503 5.052931 3.695528 1.347944 12 C 4.077575 3.013882 5.791292 2.418209 1.439194 13 C 4.024876 2.879981 4.873371 1.398298 2.478047 14 C 2.843207 2.987579 5.884657 2.433074 3.831971 15 C 3.720676 3.814932 5.626809 2.923913 5.021894 16 C 1.737431 4.190680 7.170049 2.938059 4.229671 17 C 1.715596 6.278332 9.534979 4.988507 5.865303 18 C 2.543123 6.299289 8.794416 4.084563 5.260365 19 C 8.189817 11.518091 12.267723 7.973473 9.028494 20 C 3.982410 7.579597 9.494193 4.756213 5.943165 21 C 4.703171 8.664370 10.843516 6.081380 6.940779 22 C 6.076480 9.888148 11.639435 6.962804 7.835177 23 C 6.764794 10.159794 11.227471 6.761005 7.865710 24 C 6.291199 9.254652 9.928234 5.596542 6.996584 25 C 4.975421 7.937392 8.991563 4.461707 5.984721 26 C 5.246049 2.374824 3.619985 2.348880 3.001183 27 C 6.417181 3.624637 2.345337 2.637183 3.612147 28 C 7.585801 4.080050 1.338132 4.022617 4.629528 29 C 7.818360 3.615855 2.346954 4.932880 5.117159 30 C 6.893068 2.343495 3.604927 4.785199 4.703476 31 C 5.569087 1.354861 4.063583 3.674887 3.686217 32 H 7.937950 6.962791 6.750946 4.709410 3.118295 33 H 6.803119 3.489847 4.763447 4.164122 2.137325 34 H 4.155304 4.775577 5.736681 0.973682 3.115701 35 H 2.840157 2.258894 6.215956 3.351958 4.126042 36 H 2.453376 7.187462 10.614173 6.052199 6.790030 37 H 4.428950 8.670685 11.367329 6.587771 7.206771 38 H 6.778182 10.749934 12.685326 7.987531 8.689635 39 H 7.116373 9.699393 9.771899 5.778068 7.315229 40 H 4.911489 7.319255 7.985785 3.600240 5.480310 41 H 6.564634 4.511348 2.593059 2.236703 3.702397 42 H 8.854155 4.505729 2.586264 5.975895 6.082599 43 H 7.323783 2.552230 4.506331 5.753572 5.442456 44 H 4.157456 2.306826 6.090336 3.354828 2.077636 45 H 3.481528 3.826043 6.745243 2.735471 2.035650 46 H 4.211269 4.651127 5.515677 2.569157 5.112916 47 H 3.483170 4.396321 6.601547 3.912422 5.936567 48 H 4.615691 3.492181 4.898591 3.310917 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340967 6.321063 0.000000 9 N 8.993317 11.022466 7.623165 0.000000 10 C 1.320533 1.357557 5.615755 9.702982 0.000000 11 C 2.204910 1.317446 5.583170 11.157964 2.082322 12 C 2.418121 3.593574 3.333825 9.964109 3.456342 13 C 3.285344 4.348514 2.954337 9.976349 4.247258 14 C 4.581778 5.849133 2.474950 10.037625 5.682162 15 C 5.693211 6.839950 3.174212 10.358626 6.702285 16 C 4.650548 6.370743 1.302456 8.884079 5.912360 17 C 5.929097 7.971753 2.304212 7.761579 7.247760 18 C 5.119855 7.256074 1.376536 6.859497 6.414686 19 C 8.059111 10.156021 6.478415 1.161680 8.859271 20 C 5.474001 7.709512 2.456999 5.391647 6.673773 21 C 6.385323 8.648251 3.727502 4.830123 7.546626 22 C 7.093677 9.338990 4.870020 3.507945 8.134702 23 C 7.006584 9.183015 5.080941 2.591387 7.935534 24 C 6.179734 8.297595 4.239232 3.512034 7.101472 25 C 5.359533 7.519714 2.858690 4.834257 6.427814 26 C 4.036586 4.305307 4.417420 11.320603 4.632352 27 C 4.396455 4.328271 5.191049 11.506914 4.711955 28 C 5.485386 4.904413 6.542935 12.825789 5.567663 29 C 6.184066 5.421967 7.205715 13.902137 6.274196 30 C 5.934258 5.399176 6.674550 13.757619 6.213857 31 C 4.929877 4.865875 5.341759 12.530818 5.446223 32 H 2.098707 2.148566 6.224027 9.357282 1.081328 33 H 3.232984 2.146806 6.088820 12.119034 3.143461 34 H 3.106974 4.826371 1.961925 8.135958 4.195058 35 H 5.080127 6.129910 3.319106 10.934096 6.133266 36 H 6.794899 8.868321 3.346604 7.716494 8.101846 37 H 6.768199 9.004322 4.069456 5.634593 7.966484 38 H 7.929007 10.162296 5.831144 3.484718 8.942205 39 H 6.435990 8.413663 4.879570 3.492871 7.220032 40 H 4.950935 6.986151 2.505179 5.651431 5.987524 41 H 4.163697 4.335488 4.943148 10.708553 4.467747 42 H 7.129560 6.141986 8.281592 14.906436 7.096955 43 H 6.733330 6.106686 7.428071 14.660742 7.000870 44 H 3.250880 3.984211 4.059853 10.900737 4.122423 45 H 2.487651 4.185899 2.716079 9.138238 3.728522 46 H 5.559368 6.814849 2.986329 9.628139 6.538371 47 H 6.593631 7.846264 3.479745 10.549785 7.670561 48 H 6.047748 6.848029 4.177147 11.314923 6.911495 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324572 1.551604 0.000000 14 C 4.762070 2.547606 1.562546 0.000000 15 C 5.821610 3.911767 2.549801 1.531563 0.000000 16 C 5.411932 2.954074 2.511765 1.501186 2.480221 17 C 7.171030 4.752184 4.800034 3.910670 4.681099 18 C 6.593331 4.336886 4.250169 3.666147 4.352795 19 C 10.202805 8.888165 8.893331 8.907447 9.258984 20 C 7.271347 5.300915 5.255676 4.925311 5.481075 21 C 8.272341 6.345579 6.501996 6.139202 6.773100 22 C 9.127272 7.416876 7.563700 7.334287 7.885255 23 C 9.096438 7.600767 7.594308 7.530710 7.930743 24 C 8.191804 6.751634 6.558821 6.582097 6.864903 25 C 7.234145 5.558591 5.305976 5.221482 5.556736 26 C 3.230176 2.504414 1.521249 2.531925 2.999764 27 C 3.569423 3.558446 2.528494 3.625198 3.677370 28 C 4.230506 4.694235 3.802965 4.775327 4.685273 29 C 4.586139 5.051940 4.343661 5.125011 5.128706 30 C 4.320972 4.372153 3.842950 4.418890 4.665595 31 C 3.655457 3.097693 2.557468 3.116086 3.629433 32 H 3.125900 4.441734 5.175460 6.581352 7.545509 33 H 1.081482 2.862231 3.513130 4.834746 5.836071 34 H 4.224131 2.612106 1.920592 2.522128 3.114195 35 H 4.919236 2.756661 2.168320 1.093922 2.157345 36 H 8.097528 5.711083 5.859854 4.948268 5.682669 37 H 8.542755 6.506219 6.797151 6.307359 7.053588 38 H 9.975643 8.282296 8.528552 8.268693 8.867386 39 H 8.417568 7.205665 6.898356 7.057240 7.205202 40 H 6.667165 5.065723 4.582040 4.589946 4.777616 41 H 3.818486 3.793135 2.718164 3.868246 3.826081 42 H 5.414326 6.097509 5.427262 6.178241 6.098917 43 H 5.003241 5.053277 4.690701 5.090465 5.379724 44 H 2.758371 1.091997 2.186484 2.829822 4.238522 45 H 3.312800 1.091705 2.178382 2.733836 4.167889 46 H 5.954838 4.192832 2.758010 2.160462 1.092078 47 H 6.793762 4.714331 3.506112 2.173486 1.093150 48 H 5.798513 4.234338 2.812091 2.169763 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227065 1.371079 0.000000 19 C 7.731675 6.613836 5.697836 0.000000 20 C 3.591268 2.536240 1.467994 4.229979 0.000000 21 C 4.719338 3.032382 2.501762 3.717437 1.401130 22 C 5.973001 4.409443 3.771986 2.451847 2.422367 23 C 6.318626 5.208979 4.268146 1.429710 2.800274 24 C 5.530931 4.941836 3.759071 2.453571 2.421994 25 C 4.147837 3.761053 2.481840 3.719790 1.400701 26 C 3.852793 6.226898 5.739580 10.265861 6.742929 27 C 4.873264 7.233873 6.554307 10.517429 7.367848 28 C 6.129251 8.526840 7.908895 11.856965 8.750562 29 C 6.570032 8.971568 8.541870 12.893586 9.534147 30 C 5.856057 8.187016 7.939924 12.698212 9.067047 31 C 4.508421 6.820108 6.580722 11.450624 7.731528 32 H 6.688322 7.830242 6.908336 8.609383 6.949260 33 H 5.700585 7.607704 7.159514 11.135450 7.986587 34 H 2.483587 4.219893 3.197880 7.076813 3.786490 35 H 2.118835 4.259073 4.327732 9.790430 5.694048 36 H 3.491326 1.080409 2.211998 6.608843 2.937749 37 H 4.827947 2.745142 2.728079 4.583868 2.160437 38 H 6.864514 5.076600 4.648537 2.669474 3.407050 39 H 6.172374 5.881475 4.629477 2.673094 3.406299 40 H 3.761166 4.026021 2.677763 4.596304 2.148630 41 H 4.897249 7.141827 6.286019 9.762313 6.913237 42 H 7.636819 10.040798 9.621040 13.913802 10.607289 43 H 6.494988 8.736953 8.632576 13.583265 9.834339 44 H 3.382123 5.117598 4.973212 9.809831 6.076327 45 H 2.537414 3.880358 3.478115 8.047434 4.408028 46 H 2.758997 4.803006 4.190963 8.565574 5.084127 47 H 2.698369 4.505259 4.412769 9.441861 5.596081 48 H 3.433131 5.713483 5.405725 10.231495 6.524689 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410873 1.401178 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786962 2.411585 1.385470 0.000000 26 C 8.012621 9.050677 9.006024 7.897740 6.689873 27 C 8.695195 9.599903 9.356572 8.136433 7.054958 28 C 10.079008 10.984760 10.719833 9.480480 8.422911 29 C 10.824652 11.830395 11.693685 10.510569 9.371487 30 C 10.292298 11.397806 11.423670 10.334731 9.106936 31 C 8.933775 10.062864 10.147775 9.108599 7.848827 32 H 7.726434 8.140432 7.832538 7.055647 6.582536 33 H 9.019337 9.958298 9.980364 9.054490 8.016820 34 H 5.113294 5.994088 5.829329 4.705885 3.525510 35 H 6.797091 8.064160 8.390534 7.529039 6.155327 36 H 2.933263 4.254306 5.276104 5.284497 4.287109 37 H 1.085477 2.134140 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155047 3.404410 3.871736 39 H 3.870547 3.404779 2.154415 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145414 1.084336 41 H 8.258617 9.048251 8.672567 7.399954 6.420417 42 H 11.903653 12.898396 12.733794 11.531270 10.414134 43 H 11.011573 12.169547 12.280096 11.238604 9.978215 44 H 7.040255 8.188963 8.494832 7.714721 6.486253 45 H 5.352222 6.446499 6.739406 6.015307 4.828202 46 H 6.441293 7.424566 7.300416 6.139714 4.911852 47 H 6.796919 7.949365 8.099219 7.128054 5.817949 48 H 7.831931 8.930464 8.926166 7.808710 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407474 1.386400 0.000000 29 C 2.822838 2.428169 1.386446 0.000000 30 C 2.442103 2.787225 2.384886 1.390765 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611142 5.560062 6.390649 7.185687 7.225721 33 H 3.025423 3.438842 3.827269 3.878880 3.505779 34 H 3.193729 3.607711 4.993592 5.873767 5.631552 35 H 2.748975 4.031463 4.988186 5.038070 4.081658 36 H 7.280638 8.309336 9.596967 10.010474 9.180842 37 H 8.314894 9.137448 10.505978 11.136361 10.479788 38 H 10.029700 10.623254 12.008888 12.824302 12.346040 39 H 8.121699 8.175716 9.467901 10.592315 10.558339 40 H 5.868455 6.119158 7.467262 8.466206 8.293085 41 H 2.144728 1.082702 2.149705 3.405263 3.869825 42 H 3.906593 3.402540 2.144767 1.084043 2.166086 43 H 3.408503 3.871015 3.383736 2.166648 1.084405 44 H 2.715356 3.948761 4.877122 4.928632 4.004488 45 H 3.453039 4.474026 5.692949 6.109523 5.407958 46 H 3.322203 3.670064 4.771205 5.480177 5.254117 47 H 4.008758 4.737808 5.665796 5.992554 5.434386 48 H 2.662385 3.192084 3.949817 4.272457 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490667 0.000000 33 H 3.052317 4.158302 0.000000 34 H 4.430693 4.822267 4.808095 0.000000 35 H 2.807480 7.106736 4.793406 3.518983 0.000000 36 H 7.816825 8.631843 8.543876 5.258347 5.204856 37 H 9.100184 8.215359 9.227724 5.649237 6.812182 38 H 10.996801 8.904228 10.812708 7.019737 8.936639 39 H 9.407902 7.081274 9.301208 4.984535 8.066288 40 H 7.091789 6.215336 7.405756 2.731329 5.606512 41 H 3.368341 5.172680 3.973076 3.164626 4.516603 42 H 3.389505 7.965398 4.643303 6.927120 6.047169 43 H 2.133472 8.032113 4.069580 6.551270 4.550164 44 H 2.775177 5.156295 2.734520 3.611926 2.594808 45 H 4.087958 4.572739 3.812818 2.518250 3.038818 46 H 4.258867 7.272845 6.122222 2.676359 3.059559 47 H 4.440076 8.507072 6.783148 3.933816 2.523642 48 H 3.086968 7.800574 5.645001 3.769882 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313645 0.000000 38 H 4.718791 2.461849 0.000000 39 H 6.299331 4.955672 4.297978 0.000000 40 H 4.754569 4.294941 4.956053 2.478381 0.000000 41 H 8.218177 8.812470 10.093409 7.335929 5.439465 42 H 11.075737 12.220303 13.896810 11.572369 9.489719 43 H 9.680637 11.114281 13.085602 11.515849 9.207507 44 H 6.009832 7.058660 8.999946 8.226002 6.039493 45 H 4.786968 5.462734 7.270667 6.585736 4.512105 46 H 5.816199 6.879727 8.452516 6.364822 4.026423 47 H 5.399148 6.987032 8.883117 7.543812 5.152021 48 H 6.713362 8.115232 9.923408 8.071528 5.684143 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953654 2.529259 0.000000 44 H 4.433281 5.925587 4.483960 0.000000 45 H 4.548272 7.165855 6.054868 1.776250 0.000000 46 H 3.505810 6.443048 6.090442 4.754889 4.373848 47 H 4.904113 6.914508 6.016787 4.936832 4.823161 48 H 3.546373 5.176257 4.590446 4.427817 4.729064 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773245 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340531 0.0735364 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5089521551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4715367823 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000015 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000036 -0.000011 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001736 -0.000000172 -0.000000446 2 9 -0.000001014 -0.000000412 0.000000508 3 9 0.000000665 0.000001015 0.000000478 4 8 0.000001766 -0.000000442 -0.000000097 5 7 -0.000001746 0.000000077 -0.000000748 6 7 -0.000000462 -0.000000264 0.000000641 7 7 -0.000000850 -0.000000410 0.000001045 8 7 0.000000004 -0.000001232 0.000000203 9 7 0.000000868 -0.000000455 0.000001446 10 6 -0.000000641 0.000002166 -0.000000075 11 6 0.000000525 0.000000677 0.000001363 12 6 -0.000001229 0.000000568 0.000000163 13 6 0.000000315 0.000001547 0.000000945 14 6 0.000000633 -0.000001027 0.000000049 15 6 0.000000194 -0.000001217 0.000000292 16 6 0.000000776 -0.000001292 -0.000000113 17 6 -0.000000184 -0.000001660 -0.000000329 18 6 0.000000170 0.000000792 -0.000000753 19 6 -0.000001363 0.000000494 -0.000001360 20 6 0.000000241 -0.000000130 -0.000000465 21 6 -0.000001445 0.000000198 -0.000000350 22 6 -0.000000817 -0.000000253 0.000000606 23 6 0.000000954 0.000000003 0.000000965 24 6 0.000000608 0.000000641 -0.000000510 25 6 -0.000000388 -0.000000146 -0.000000439 26 6 -0.000000006 0.000001461 0.000000838 27 6 0.000000297 0.000000409 0.000000251 28 6 -0.000000247 0.000001244 -0.000001936 29 6 0.000000519 0.000000512 0.000000453 30 6 0.000001398 -0.000000049 -0.000001241 31 6 0.000000899 -0.000000330 -0.000000448 32 1 -0.000001390 0.000000614 0.000000587 33 1 -0.000000605 -0.000000142 0.000000532 34 1 -0.000000235 0.000000550 -0.000000050 35 1 -0.000000580 0.000000269 -0.000000461 36 1 -0.000000002 -0.000000700 -0.000001279 37 1 -0.000000218 -0.000000897 -0.000000578 38 1 -0.000000664 -0.000000436 0.000000061 39 1 0.000000198 0.000000290 0.000000173 40 1 0.000000306 0.000000022 0.000000393 41 1 0.000001232 -0.000000084 0.000000849 42 1 0.000000439 0.000000142 0.000000986 43 1 0.000000337 -0.000000191 0.000000034 44 1 0.000000939 -0.000000963 0.000000023 45 1 -0.000000790 -0.000000548 -0.000000303 46 1 0.000001094 0.000000049 0.000000012 47 1 0.000000436 -0.000000688 -0.000000513 48 1 0.000000798 0.000000401 -0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002166 RMS 0.000000780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001741 RMS 0.000000429 Search for a local minimum. Step number 187 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 DE= 9.64D-11 DEPred=-5.95D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00201 0.00276 0.00351 0.00381 Eigenvalues --- 0.00554 0.00750 0.00958 0.00994 0.01262 Eigenvalues --- 0.01554 0.01603 0.01779 0.01934 0.01949 Eigenvalues --- 0.01998 0.02044 0.02099 0.02116 0.02142 Eigenvalues --- 0.02188 0.02197 0.02212 0.02221 0.02241 Eigenvalues --- 0.02289 0.02311 0.02354 0.02428 0.02557 Eigenvalues --- 0.02735 0.03484 0.03574 0.03722 0.04329 Eigenvalues --- 0.04492 0.04873 0.04989 0.05061 0.05265 Eigenvalues --- 0.05534 0.05569 0.06024 0.06265 0.06625 Eigenvalues --- 0.07478 0.07643 0.08237 0.09299 0.10152 Eigenvalues --- 0.11209 0.11614 0.12802 0.13550 0.13863 Eigenvalues --- 0.14103 0.14724 0.14974 0.15134 0.15374 Eigenvalues --- 0.15612 0.15762 0.15900 0.16344 0.16465 Eigenvalues --- 0.17528 0.18358 0.18781 0.18984 0.19749 Eigenvalues --- 0.20584 0.20938 0.21430 0.21978 0.22236 Eigenvalues --- 0.22390 0.22530 0.22988 0.23220 0.23455 Eigenvalues --- 0.23783 0.24835 0.24889 0.25202 0.25571 Eigenvalues --- 0.26726 0.27470 0.28971 0.29862 0.30001 Eigenvalues --- 0.30505 0.31470 0.32323 0.32835 0.33738 Eigenvalues --- 0.33894 0.34216 0.34471 0.34805 0.34968 Eigenvalues --- 0.35109 0.35287 0.35322 0.35616 0.35644 Eigenvalues --- 0.35829 0.36130 0.36297 0.36561 0.36801 Eigenvalues --- 0.37126 0.37580 0.39063 0.39284 0.40437 Eigenvalues --- 0.41271 0.41754 0.42919 0.44105 0.44882 Eigenvalues --- 0.45715 0.46171 0.46515 0.47395 0.47420 Eigenvalues --- 0.48109 0.48184 0.49087 0.49572 0.50923 Eigenvalues --- 0.51470 0.52569 0.53085 0.54597 0.55831 Eigenvalues --- 0.58993 0.63584 1.24140 Eigenvalue 1 is 1.32D-05 Eigenvector: D30 D64 D55 D56 D40 1 0.16685 0.16297 0.16061 0.15707 -0.15620 D32 D36 D13 D54 D46 1 0.15532 0.15139 0.14968 0.14886 -0.14251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.45997673D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.78240. Iteration 1 RMS(Cart)= 0.00043728 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00003 0.00004 3.28331 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00002 -0.00002 2.56029 R4 2.52870 -0.00000 -0.00000 0.00008 0.00007 2.52878 R5 2.64240 0.00000 0.00000 -0.00013 -0.00013 2.64227 R6 1.83999 -0.00000 0.00000 0.00003 0.00003 1.84002 R7 2.54706 0.00000 0.00000 -0.00007 -0.00007 2.54699 R8 2.54724 -0.00000 -0.00000 0.00011 0.00011 2.54735 R9 2.71968 -0.00000 -0.00000 0.00003 0.00003 2.71972 R10 2.49545 0.00000 0.00000 -0.00001 -0.00001 2.49544 R11 2.56541 -0.00000 -0.00000 0.00004 0.00003 2.56544 R12 2.48961 -0.00000 -0.00000 -0.00001 -0.00001 2.48960 R13 2.46129 -0.00000 -0.00000 -0.00005 -0.00005 2.46123 R14 2.60128 -0.00000 -0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 0.00000 0.00000 -0.00004 -0.00003 2.19522 R16 2.04341 -0.00000 -0.00000 -0.00002 -0.00002 2.04340 R17 2.04370 -0.00000 0.00000 0.00003 0.00003 2.04373 R18 2.93211 -0.00000 -0.00000 0.00005 0.00005 2.93215 R19 2.06357 -0.00000 -0.00000 0.00004 0.00003 2.06361 R20 2.06302 -0.00000 0.00000 -0.00001 -0.00001 2.06301 R21 2.95278 0.00000 0.00000 -0.00003 -0.00003 2.95276 R22 2.87474 0.00000 0.00000 0.00007 0.00007 2.87481 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 -0.00000 -0.00009 -0.00009 2.83674 R25 2.06721 0.00000 0.00000 0.00006 0.00006 2.06727 R26 2.06373 0.00000 0.00000 -0.00006 -0.00006 2.06367 R27 2.06575 0.00000 -0.00000 0.00001 0.00001 2.06576 R28 2.06536 0.00000 0.00000 0.00008 0.00008 2.06544 R29 2.59096 0.00000 -0.00000 0.00004 0.00004 2.59100 R30 2.04168 -0.00000 -0.00000 0.00004 0.00004 2.04172 R31 2.77411 0.00000 -0.00000 0.00006 0.00006 2.77417 R32 2.70176 -0.00000 -0.00000 0.00010 0.00010 2.70186 R33 2.64775 0.00000 0.00000 -0.00005 -0.00005 2.64770 R34 2.64694 -0.00000 -0.00000 0.00009 0.00009 2.64703 R35 2.61627 0.00000 0.00000 -0.00001 -0.00001 2.61626 R36 2.05125 -0.00000 -0.00000 -0.00003 -0.00003 2.05122 R37 2.64784 0.00000 0.00000 -0.00004 -0.00004 2.64780 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64594 0.00000 0.00000 0.00007 0.00007 2.64601 R40 2.61816 0.00000 -0.00000 0.00005 0.00005 2.61821 R41 2.05007 0.00000 -0.00000 0.00002 0.00002 2.05008 R42 2.04910 -0.00000 -0.00000 -0.00002 -0.00002 2.04908 R43 2.63422 0.00000 0.00000 0.00010 0.00010 2.63432 R44 2.63652 -0.00000 -0.00000 -0.00006 -0.00006 2.63646 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00004 0.00004 2.04605 R47 2.62000 -0.00000 -0.00000 -0.00001 -0.00001 2.61999 R48 2.62816 -0.00000 -0.00000 -0.00006 -0.00006 2.62810 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00013 -0.00013 2.61609 R51 2.04923 -0.00000 -0.00000 -0.00005 -0.00005 2.04917 A1 1.56256 -0.00000 -0.00000 -0.00002 -0.00002 1.56254 A2 1.86338 -0.00000 -0.00001 -0.00012 -0.00013 1.86325 A3 1.91554 -0.00000 -0.00000 -0.00003 -0.00003 1.91550 A4 2.10022 0.00000 -0.00000 0.00007 0.00007 2.10029 A5 2.26390 -0.00000 0.00000 -0.00003 -0.00002 2.26388 A6 1.78351 -0.00000 0.00000 0.00002 0.00002 1.78354 A7 1.78416 -0.00000 0.00000 -0.00004 -0.00004 1.78412 A8 1.96240 -0.00000 0.00000 -0.00004 -0.00004 1.96236 A9 2.01405 0.00000 -0.00000 0.00003 0.00003 2.01407 A10 2.12029 -0.00000 -0.00000 0.00003 0.00002 2.12032 A11 2.14882 -0.00000 0.00000 -0.00005 -0.00005 2.14877 A12 1.92745 0.00000 0.00000 0.00002 0.00002 1.92747 A13 2.14417 -0.00000 -0.00000 -0.00011 -0.00011 2.14406 A14 2.21156 0.00000 0.00000 0.00008 0.00009 2.21165 A15 1.95210 -0.00000 -0.00000 -0.00013 -0.00013 1.95196 A16 1.91236 -0.00000 -0.00000 0.00012 0.00011 1.91247 A17 1.85489 0.00000 0.00000 0.00002 0.00002 1.85491 A18 1.92671 0.00000 0.00000 0.00005 0.00005 1.92676 A19 1.91590 -0.00000 0.00000 0.00004 0.00004 1.91593 A20 1.89999 0.00000 0.00000 -0.00010 -0.00009 1.89990 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 0.00010 0.00010 1.91620 A25 1.90543 -0.00000 0.00000 -0.00005 -0.00005 1.90538 A26 1.92634 0.00000 -0.00000 -0.00006 -0.00006 1.92628 A27 1.93709 0.00000 0.00000 0.00007 0.00007 1.93717 A28 1.92198 0.00000 0.00000 -0.00013 -0.00013 1.92185 A29 1.88711 -0.00000 -0.00001 0.00002 0.00001 1.88712 A30 1.91513 -0.00000 -0.00000 0.00007 0.00007 1.91520 A31 1.90900 0.00000 0.00000 0.00003 0.00004 1.90904 A32 1.89275 -0.00000 -0.00000 -0.00007 -0.00007 1.89268 A33 1.91515 -0.00000 -0.00000 0.00001 0.00000 1.91515 A34 1.93201 0.00000 0.00000 0.00005 0.00005 1.93206 A35 1.92707 -0.00000 -0.00000 0.00007 0.00007 1.92714 A36 1.90126 0.00000 0.00000 -0.00005 -0.00005 1.90121 A37 1.89359 0.00000 0.00000 -0.00002 -0.00002 1.89357 A38 1.89407 0.00000 0.00000 -0.00005 -0.00005 1.89402 A39 1.98236 0.00000 0.00000 0.00004 0.00005 1.98241 A40 2.14004 -0.00000 -0.00000 0.00005 0.00004 2.14008 A41 2.16073 0.00000 0.00000 -0.00009 -0.00009 2.16065 A42 1.92787 0.00000 0.00000 -0.00002 -0.00002 1.92785 A43 2.11160 -0.00000 -0.00000 0.00006 0.00006 2.11166 A44 2.24339 -0.00000 -0.00000 -0.00004 -0.00004 2.24335 A45 1.98950 0.00000 -0.00000 0.00003 0.00003 1.98953 A46 2.08478 -0.00000 0.00000 0.00005 0.00005 2.08482 A47 2.20883 -0.00000 0.00000 -0.00008 -0.00008 2.20876 A48 2.11808 -0.00000 0.00000 -0.00008 -0.00008 2.11800 A49 2.09056 -0.00000 -0.00000 0.00008 0.00008 2.09064 A50 2.07454 0.00000 -0.00000 0.00001 0.00001 2.07455 A51 2.10877 -0.00000 0.00000 0.00003 0.00003 2.10880 A52 2.09636 -0.00000 0.00000 -0.00001 -0.00001 2.09634 A53 2.07784 0.00000 -0.00000 -0.00001 -0.00001 2.07783 A54 2.09212 -0.00000 -0.00000 -0.00001 -0.00002 2.09211 A55 2.10267 0.00000 0.00000 0.00009 0.00009 2.10276 A56 2.08835 0.00000 0.00000 -0.00008 -0.00008 2.08827 A57 2.09466 0.00000 0.00000 -0.00006 -0.00006 2.09460 A58 2.09833 -0.00000 -0.00000 0.00001 0.00000 2.09833 A59 2.09020 -0.00000 -0.00000 0.00006 0.00006 2.09025 A60 2.09315 0.00000 0.00000 -0.00006 -0.00006 2.09309 A61 2.08876 0.00000 -0.00000 -0.00005 -0.00005 2.08871 A62 2.10127 -0.00000 0.00000 0.00011 0.00011 2.10138 A63 2.10752 0.00000 0.00000 -0.00001 -0.00001 2.10751 A64 2.07927 0.00000 0.00000 -0.00002 -0.00002 2.07925 A65 2.09639 -0.00000 -0.00000 0.00004 0.00003 2.09642 A66 2.09859 0.00000 0.00000 -0.00012 -0.00012 2.09846 A67 2.13779 -0.00000 -0.00000 0.00010 0.00009 2.13789 A68 2.04630 -0.00000 -0.00000 0.00003 0.00003 2.04633 A69 2.09382 -0.00000 -0.00000 -0.00005 -0.00005 2.09377 A70 2.08494 0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00005 0.00006 2.10441 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00001 0.00001 2.07587 A74 2.13375 -0.00000 -0.00000 -0.00001 -0.00001 2.13373 A75 2.06559 0.00000 0.00000 -0.00001 -0.00001 2.06558 A76 2.09427 -0.00000 -0.00000 -0.00007 -0.00007 2.09420 A77 2.12332 -0.00000 -0.00000 0.00008 0.00008 2.12340 A78 2.08119 0.00000 0.00000 0.00008 0.00008 2.08126 A79 2.12376 -0.00000 0.00000 -0.00006 -0.00006 2.12370 A80 2.07824 -0.00000 -0.00000 -0.00001 -0.00001 2.07822 A81 2.08444 -0.00000 -0.00000 -0.00005 -0.00005 2.08439 A82 2.05299 0.00000 0.00000 0.00008 0.00008 2.05307 A83 2.14572 0.00000 0.00000 -0.00004 -0.00004 2.14569 A84 3.13963 -0.00000 -0.00000 -0.00003 -0.00004 3.13960 A85 3.14456 0.00000 0.00001 0.00015 0.00016 3.14472 D1 -0.00055 -0.00000 -0.00001 0.00003 0.00002 -0.00053 D2 3.13026 0.00000 0.00000 -0.00003 -0.00003 3.13023 D3 0.00784 0.00000 0.00001 -0.00004 -0.00003 0.00781 D4 -3.10852 -0.00000 -0.00000 -0.00005 -0.00005 -3.10857 D5 1.17171 0.00000 -0.00001 -0.00003 -0.00005 1.17166 D6 -0.94568 -0.00000 -0.00001 -0.00016 -0.00017 -0.94586 D7 -3.04304 -0.00000 -0.00001 -0.00009 -0.00010 -3.04314 D8 0.00975 0.00000 0.00000 -0.00003 -0.00002 0.00972 D9 3.06966 0.00000 -0.00000 0.00010 0.00010 3.06975 D10 -0.01215 0.00000 -0.00000 0.00023 0.00023 -0.01192 D11 3.13151 -0.00000 -0.00000 -0.00020 -0.00020 3.13130 D12 -3.06207 0.00000 0.00001 0.00008 0.00009 -3.06198 D13 0.08158 -0.00000 0.00000 -0.00035 -0.00034 0.08124 D14 -1.59786 -0.00000 -0.00000 -0.00015 -0.00015 -1.59801 D15 2.54297 0.00000 0.00000 -0.00021 -0.00021 2.54276 D16 0.49279 -0.00000 -0.00000 -0.00017 -0.00017 0.49262 D17 1.44375 -0.00000 -0.00001 0.00001 -0.00000 1.44375 D18 -0.69861 0.00000 -0.00001 -0.00005 -0.00006 -0.69867 D19 -2.74879 -0.00000 -0.00001 -0.00001 -0.00002 -2.74881 D20 -0.00461 -0.00000 -0.00001 -0.00019 -0.00019 -0.00480 D21 3.12964 0.00000 -0.00000 0.00026 0.00026 3.12990 D22 -0.00234 0.00000 0.00000 0.00032 0.00033 -0.00201 D23 -3.13645 -0.00000 0.00000 -0.00014 -0.00013 -3.13659 D24 0.00853 -0.00000 -0.00000 -0.00032 -0.00032 0.00821 D25 -3.13522 0.00000 0.00000 0.00013 0.00013 -3.13509 D26 -0.00698 -0.00000 0.00000 -0.00001 -0.00000 -0.00698 D27 -3.13764 -0.00000 -0.00001 0.00005 0.00005 -3.13759 D28 0.01337 0.00000 -0.00000 -0.00002 -0.00002 0.01334 D29 -3.14087 0.00000 -0.00001 0.00005 0.00004 -3.14083 D30 0.88568 0.00000 -0.00001 -0.00040 -0.00041 0.88527 D31 3.00946 0.00000 -0.00001 -0.00033 -0.00033 3.00912 D32 -1.15989 0.00000 -0.00001 -0.00037 -0.00038 -1.16027 D33 3.01985 -0.00000 -0.00001 -0.00030 -0.00031 3.01953 D34 -1.13956 -0.00000 -0.00001 -0.00023 -0.00024 -1.13980 D35 0.97428 -0.00000 -0.00002 -0.00027 -0.00029 0.97400 D36 -1.16878 -0.00000 -0.00001 -0.00037 -0.00037 -1.16916 D37 0.95500 0.00000 -0.00001 -0.00029 -0.00030 0.95470 D38 3.06884 -0.00000 -0.00001 -0.00034 -0.00035 3.06849 D39 -1.01891 0.00000 0.00000 0.00033 0.00033 -1.01858 D40 1.10531 0.00000 0.00000 0.00037 0.00038 1.10569 D41 -3.11270 -0.00000 0.00000 0.00023 0.00023 -3.11247 D42 -3.13866 -0.00000 0.00001 0.00025 0.00026 -3.13840 D43 -1.01445 -0.00000 0.00001 0.00030 0.00031 -1.01414 D44 1.05073 -0.00000 0.00000 0.00016 0.00016 1.05089 D45 1.04332 0.00000 0.00001 0.00029 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2.36151 D64 -0.79164 -0.00000 -0.00000 -0.00039 -0.00040 -0.79204 D65 -1.78412 0.00000 -0.00001 -0.00027 -0.00029 -1.78441 D66 1.34557 0.00000 -0.00000 -0.00034 -0.00034 1.34523 D67 0.30014 -0.00000 -0.00001 -0.00023 -0.00024 0.29990 D68 -2.85335 0.00000 0.00000 -0.00030 -0.00030 -2.85365 D69 -0.01350 -0.00000 -0.00000 0.00004 0.00004 -0.01346 D70 -3.14139 -0.00000 0.00000 -0.00003 -0.00003 -3.14142 D71 3.10044 -0.00000 0.00000 0.00006 0.00006 3.10049 D72 -0.02745 0.00000 0.00001 -0.00002 -0.00001 -0.02746 D73 2.87457 0.00000 0.00001 -0.00006 -0.00005 2.87452 D74 -0.26743 0.00000 -0.00000 -0.00030 -0.00030 -0.26773 D75 -0.28140 -0.00000 0.00000 0.00002 0.00002 -0.28138 D76 2.85978 -0.00000 -0.00001 -0.00021 -0.00022 2.85956 D77 3.12870 -0.00000 -0.00001 0.00000 -0.00001 3.12869 D78 -0.03515 -0.00000 -0.00001 -0.00004 -0.00005 -0.03519 D79 -0.01249 -0.00000 -0.00000 0.00024 0.00023 -0.01225 D80 3.10686 0.00000 0.00000 0.00019 0.00019 3.10705 D81 -3.13190 0.00000 0.00001 -0.00002 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3.13982 D100 0.00408 -0.00000 -0.00000 0.00010 0.00010 0.00418 D101 -3.10973 -0.00000 -0.00001 -0.00032 -0.00032 -3.11005 D102 0.01955 -0.00000 -0.00001 -0.00007 -0.00008 0.01947 D103 -0.00144 0.00000 -0.00000 -0.00020 -0.00020 -0.00164 D104 3.12784 0.00000 -0.00000 0.00004 0.00004 3.12788 D105 -0.02520 0.00000 0.00000 0.00021 0.00021 -0.02499 D106 3.10741 0.00000 0.00001 0.00026 0.00027 3.10769 D107 -3.13268 -0.00000 -0.00001 0.00010 0.00009 -3.13259 D108 -0.00007 -0.00000 0.00000 0.00015 0.00016 0.00008 D109 -3.14120 -0.00000 0.00000 0.00004 0.00004 -3.14116 D110 0.00206 0.00000 0.00000 0.00007 0.00007 0.00213 D111 0.01285 -0.00000 -0.00000 -0.00020 -0.00020 0.01264 D112 -3.12708 0.00000 0.00000 -0.00018 -0.00018 -3.12726 D113 -3.14100 0.00000 0.00000 0.00015 0.00015 -3.14085 D114 -0.00160 0.00000 0.00000 0.00010 0.00010 -0.00149 D115 -0.00107 -0.00000 0.00000 0.00012 0.00012 -0.00095 D116 3.13833 -0.00000 0.00000 0.00007 0.00007 3.13840 D117 -0.00046 0.00000 -0.00000 -0.00017 -0.00017 -0.00063 D118 3.14120 0.00000 -0.00000 0.00007 0.00007 3.14127 D119 -3.13982 -0.00000 -0.00000 -0.00012 -0.00012 -3.13994 D120 0.00184 0.00000 -0.00000 0.00011 0.00011 0.00195 D121 3.13379 0.00000 0.00001 0.00009 0.00009 3.13389 D122 0.00103 0.00000 -0.00000 0.00003 0.00003 0.00106 D123 -0.00786 0.00000 0.00001 -0.00014 -0.00014 -0.00800 D124 -3.14063 0.00000 -0.00000 -0.00020 -0.00020 -3.14082 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001433 0.000006 NO RMS Displacement 0.000437 0.000004 NO Predicted change in Energy=-4.051409D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989420 7.932941 6.655072 2 9 0 -2.048683 10.786395 2.831924 3 9 0 2.369270 9.510509 -0.033549 4 8 0 1.063305 8.402090 4.432187 5 7 0 1.116229 11.122561 5.115363 6 7 0 2.081898 10.826440 6.007766 7 7 0 2.797037 12.408683 4.555292 8 7 0 -0.503886 7.371644 6.473871 9 7 0 3.789998 4.335737 11.993084 10 6 0 3.063916 11.624952 5.631187 11 6 0 1.562976 12.058889 4.254657 12 6 0 -0.124642 10.393480 5.118279 13 6 0 -0.076281 9.167942 4.167874 14 6 0 -1.366422 8.305576 4.350535 15 6 0 -1.345149 7.084013 3.426944 16 6 0 -1.491190 7.859313 5.778363 17 6 0 -2.204236 7.262357 8.025137 18 6 0 -0.879690 7.033972 7.754335 19 6 0 3.001688 4.798277 11.276088 20 6 0 0.115946 6.469446 8.673638 21 6 0 -0.119444 6.405364 10.053341 22 6 0 0.820871 5.856848 10.908727 23 6 0 2.028214 5.364840 10.395416 24 6 0 2.278062 5.434058 9.019417 25 6 0 1.329031 5.981431 8.171284 26 6 0 0.036416 9.654320 2.730848 27 6 0 1.163652 9.344719 1.971390 28 6 0 1.277615 9.822269 0.674829 29 6 0 0.300750 10.612601 0.088887 30 6 0 -0.828240 10.929859 0.836461 31 6 0 -0.939692 10.449826 2.130156 32 1 0 4.007923 11.646444 6.158102 33 1 0 0.960802 12.445110 3.443576 34 1 0 0.944394 8.018816 5.319343 35 1 0 -2.230676 8.930237 4.106406 36 1 0 -2.751489 7.053036 8.932897 37 1 0 -1.038693 6.806776 10.468162 38 1 0 0.634300 5.813297 11.976502 39 1 0 3.215002 5.056286 8.624007 40 1 0 1.516989 6.031568 7.104551 41 1 0 1.949433 8.740299 2.406724 42 1 0 0.429075 10.968600 -0.926958 43 1 0 -1.625003 11.544157 0.431891 44 1 0 -0.941895 11.061013 4.837221 45 1 0 -0.280233 10.058321 6.145542 46 1 0 -0.449194 6.490602 3.621097 47 1 0 -2.226926 6.459369 3.592079 48 1 0 -1.333070 7.397729 2.380020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862474 0.000000 3 F 8.714467 5.418221 0.000000 4 O 4.646063 4.234409 4.782984 0.000000 5 N 5.422245 3.917112 5.538963 2.805440 0.000000 6 N 5.874488 5.210497 6.189649 3.065527 1.347809 7 N 7.610810 5.392849 5.444250 4.367352 2.189270 8 N 2.554559 5.225964 7.428074 2.772432 4.305775 9 N 9.348517 12.634399 13.169535 9.007621 10.025621 10 C 7.163950 5.888779 6.086266 3.978302 2.076525 11 C 6.596192 4.085032 5.053025 3.695046 1.348001 12 C 4.077124 3.013923 5.791422 2.418176 1.439211 13 C 4.024645 2.880021 4.873400 1.398230 2.477973 14 C 2.843215 2.987661 5.884510 2.433014 3.831961 15 C 3.720903 3.815316 5.626704 2.923781 5.021853 16 C 1.737450 4.190478 7.169932 2.938068 4.229301 17 C 1.715598 6.277938 9.534861 4.988497 5.864593 18 C 2.543125 6.298996 8.794323 4.084562 5.259699 19 C 8.189828 11.518147 12.268373 7.973943 9.028071 20 C 3.982427 7.579399 9.494243 4.756313 5.942506 21 C 4.703029 8.663963 10.843476 6.081380 6.939918 22 C 6.076352 9.887847 11.639596 6.962944 7.834414 23 C 6.764759 10.159762 11.227921 6.761363 7.865242 24 C 6.291336 9.254907 9.928846 5.597100 6.996469 25 C 4.975572 7.937594 8.991984 4.462179 5.984577 26 C 5.245795 2.374752 3.620052 2.348858 3.001273 27 C 6.417009 3.624644 2.345374 2.637071 3.612137 28 C 7.585543 4.080056 1.338171 4.022509 4.629810 29 C 7.817966 3.615839 2.346992 4.932759 5.117668 30 C 6.892638 2.343488 3.604932 4.785060 4.703944 31 C 5.568749 1.354849 4.063639 3.674857 3.686576 32 H 7.937247 6.963161 6.751588 4.709075 3.118277 33 H 6.802767 3.490338 4.762989 4.163397 2.137326 34 H 4.155290 4.775484 5.736626 0.973696 3.115183 35 H 2.840069 2.258926 6.215742 3.351923 4.126264 36 H 2.453432 7.187056 10.614071 6.052188 6.789245 37 H 4.428683 8.670039 11.367071 6.587595 7.205703 38 H 6.778042 10.749577 12.685458 7.987652 8.688831 39 H 7.116650 9.699936 9.772853 5.778889 7.315404 40 H 4.911718 7.319681 7.986357 3.600935 5.480483 41 H 6.564493 4.511345 2.593149 2.236540 3.702179 42 H 8.853729 4.505738 2.586226 5.975756 6.083217 43 H 7.323285 2.552228 4.506282 5.753430 5.443070 44 H 4.157136 2.306861 6.090343 3.354810 2.077746 45 H 3.480885 3.825908 6.745453 2.735650 2.035677 46 H 4.211662 4.651343 5.515434 2.568912 5.112575 47 H 3.483495 4.396904 6.601489 3.912234 5.936535 48 H 4.615845 3.492760 4.898619 3.311004 5.230252 6 7 8 9 10 6 N 0.000000 7 N 2.263758 0.000000 8 N 4.340409 6.320506 0.000000 9 N 8.992823 11.021759 7.623377 0.000000 10 C 1.320528 1.357574 5.615155 9.702247 0.000000 11 C 2.204904 1.317438 5.582750 11.157507 2.082296 12 C 2.418153 3.593634 3.333610 9.964116 3.456371 13 C 3.285355 4.348385 2.954176 9.976584 4.247237 14 C 4.581712 5.849086 2.474824 10.037771 5.682097 15 C 5.693071 6.839809 3.173992 10.358645 6.702139 16 C 4.650099 6.370366 1.302429 8.884216 5.911911 17 C 5.928188 7.971024 2.304248 7.761479 7.246838 18 C 5.119016 7.255323 1.376532 6.859552 6.413805 19 C 8.058535 10.155258 6.478623 1.161663 8.858458 20 C 5.473138 7.708668 2.457057 5.391669 6.672802 21 C 6.384238 8.647210 3.727479 4.830083 7.545418 22 C 7.092704 9.337982 4.870065 3.507895 8.133555 23 C 7.005957 9.182258 5.081073 2.591424 7.934707 24 C 6.179507 8.297177 4.239490 3.512115 7.101046 25 C 5.359266 7.519309 2.858931 4.834338 6.427383 26 C 4.036838 4.305362 4.417325 11.321030 4.632614 27 C 4.396704 4.328091 5.190958 11.507473 4.712174 28 C 5.485932 4.904709 6.542798 12.826418 5.568305 29 C 6.184768 5.422742 7.205503 13.902654 6.275112 30 C 5.934812 5.399930 6.674316 13.757936 6.214613 31 C 4.930285 4.866369 5.341629 12.531138 5.446744 32 H 2.098709 2.148547 6.223346 9.356331 1.081319 33 H 3.232958 2.146857 6.088355 12.118596 3.143467 34 H 3.106541 4.825659 1.961958 8.136422 4.194501 35 H 5.080261 6.130170 3.319023 10.934242 6.133446 36 H 6.793864 8.867498 3.346646 7.716185 8.100780 37 H 6.766898 9.003123 4.069331 5.634508 7.965083 38 H 7.927985 10.161246 5.831197 3.484521 8.940996 39 H 6.436095 8.413494 4.879969 3.492920 7.219916 40 H 4.951046 6.986046 2.505493 5.651563 5.987465 41 H 4.163777 4.334953 4.943043 10.709162 4.467713 42 H 7.130388 6.142976 8.281352 14.906984 7.098060 43 H 6.733990 6.107723 7.427806 14.660994 7.001798 44 H 3.250927 3.984384 4.059793 10.900758 4.122491 45 H 2.487700 4.186011 2.715890 9.138299 3.728569 46 H 5.558967 6.814280 2.986226 9.628311 6.537886 47 H 6.593393 7.846166 3.479345 10.549412 7.670347 48 H 6.048025 6.848303 4.177062 11.315151 6.911801 11 12 13 14 15 11 C 0.000000 12 C 2.523387 0.000000 13 C 3.324495 1.551629 0.000000 14 C 4.762134 2.547703 1.562532 0.000000 15 C 5.821657 3.911883 2.549856 1.531565 0.000000 16 C 5.411658 2.953839 2.511604 1.501137 2.480240 17 C 7.170434 4.751681 4.799784 3.910619 4.681156 18 C 6.592735 4.336494 4.249941 3.666025 4.352640 19 C 10.202297 8.888130 8.893513 8.907571 9.258977 20 C 7.270706 5.300614 5.255544 4.925242 5.480903 21 C 8.271494 6.345072 6.501724 6.139035 6.772891 22 C 9.126482 7.416489 7.563552 7.334194 7.885091 23 C 9.095914 7.600671 7.594390 7.530742 7.930621 24 C 8.191622 6.751870 6.559138 6.582275 6.864821 25 C 7.233961 5.558794 5.306227 5.221613 5.556590 26 C 3.230222 2.504421 1.521285 2.531887 2.999958 27 C 3.569242 3.558443 2.528483 3.625111 3.677432 28 C 4.230729 4.694343 3.802965 4.775155 4.685197 29 C 4.586786 5.052105 4.343654 5.124790 5.128600 30 C 4.321653 4.372266 3.842929 4.418735 4.665654 31 C 3.655945 3.097800 2.557539 3.116086 3.629704 32 H 3.125856 4.441761 5.175393 6.581206 7.545222 33 H 1.081495 2.862168 3.512831 4.834697 5.836013 34 H 4.223551 2.611952 1.920455 2.522041 3.114007 35 H 4.919577 2.756873 2.168341 1.093954 2.157399 36 H 8.096857 5.710534 5.859608 4.948263 5.682805 37 H 8.541722 6.505473 6.796688 6.307073 7.053335 38 H 9.974806 8.281866 8.528379 8.268599 8.867237 39 H 8.417652 7.206178 6.898941 7.057613 7.205285 40 H 6.667279 5.066213 4.582513 4.590183 4.777476 41 H 3.818016 3.793063 2.718096 3.868111 3.826016 42 H 5.415127 6.097726 5.427253 6.177981 6.098717 43 H 5.004169 5.053452 4.690684 5.090289 5.379735 44 H 2.758535 1.092014 2.186557 2.830109 4.238870 45 H 3.312874 1.091700 2.178427 2.733857 4.167893 46 H 5.954498 4.192774 2.757930 2.160444 1.092047 47 H 6.793894 4.714459 3.506164 2.173524 1.093152 48 H 5.798944 4.234724 2.812400 2.169846 1.092984 16 17 18 19 20 16 C 0.000000 17 C 2.431622 0.000000 18 C 2.227012 1.371100 0.000000 19 C 7.731809 6.613774 5.697910 0.000000 20 C 3.591272 2.536238 1.468026 4.230019 0.000000 21 C 4.719225 3.032228 2.501710 3.717432 1.401105 22 C 5.972949 4.409288 3.771965 2.451834 2.422358 23 C 6.318685 5.208880 4.268164 1.429765 2.800258 24 C 5.531144 4.941889 3.759197 2.453653 2.422052 25 C 4.148031 3.761131 2.481963 3.719871 1.400748 26 C 3.852658 6.226677 5.739416 10.266212 6.742885 27 C 4.873157 7.233724 6.554178 10.517885 7.367837 28 C 6.129073 8.526633 7.908728 11.857471 8.750534 29 C 6.569763 8.971241 8.541611 12.893987 9.534036 30 C 5.855779 8.186635 7.939620 12.698443 9.066869 31 C 4.508251 6.819812 6.580506 11.450876 7.731427 32 H 6.687809 7.829237 6.907359 8.608349 6.948144 33 H 5.700266 7.607174 7.158944 11.134968 7.985981 34 H 2.483588 4.219884 3.197872 7.077227 3.786578 35 H 2.118764 4.258988 4.327629 9.790561 5.694009 36 H 3.491349 1.080430 2.212013 6.608595 2.937682 37 H 4.827711 2.744889 2.727958 4.583829 2.160392 38 H 6.864461 5.076450 4.648539 2.669339 3.407071 39 H 6.172754 5.881627 4.629695 2.673126 3.406411 40 H 3.761458 4.026144 2.677892 4.596418 2.148649 41 H 4.897139 7.141698 6.285892 9.762807 6.913224 42 H 7.636519 10.040447 9.620760 13.914222 10.607162 43 H 6.494671 8.736516 8.632233 13.583438 9.834124 44 H 3.382063 5.117236 4.972975 9.809828 6.076151 45 H 2.537100 3.879702 3.477679 8.047458 4.407750 46 H 2.759153 4.803265 4.190971 8.565713 5.084094 47 H 2.698332 4.505254 4.412436 9.441484 5.595659 48 H 3.433191 5.713546 5.405658 10.231682 6.524645 21 22 23 24 25 21 C 0.000000 22 C 1.384466 0.000000 23 C 2.410838 1.401156 0.000000 24 C 2.785762 2.423148 1.400210 0.000000 25 C 2.412455 2.786995 2.411598 1.385499 0.000000 26 C 8.012422 9.050628 9.006248 7.898208 6.690240 27 C 8.695060 9.599934 9.356875 8.136945 7.055334 28 C 10.078864 10.984801 10.720162 9.481004 8.423272 29 C 10.824405 11.830328 11.693916 10.511016 9.371779 30 C 10.291954 11.397611 11.423764 10.335072 9.107161 31 C 8.933496 10.062721 10.147910 9.108996 7.849133 32 H 7.725086 8.139112 7.831514 7.055018 6.581924 33 H 9.018562 9.957573 9.979864 9.054283 8.016605 34 H 5.113288 5.994212 5.829646 4.706400 3.525968 35 H 6.796935 8.064071 8.390581 7.529255 6.155503 36 H 2.933008 4.254001 5.275844 5.284407 4.287078 37 H 1.085461 2.134113 3.389748 3.870927 3.400435 38 H 2.148773 1.084827 2.154982 3.404428 3.871771 39 H 3.870599 3.404806 2.154428 1.084858 2.148892 40 H 3.393081 3.871287 3.396420 2.145452 1.084325 41 H 8.258506 9.048314 8.672896 7.400469 6.420779 42 H 11.903402 12.898332 12.734031 11.531708 10.414403 43 H 11.011186 12.169301 12.280138 11.238899 9.978399 44 H 7.039844 8.188642 8.494791 7.715019 6.486543 45 H 5.351714 6.446141 6.739371 6.015633 4.828498 46 H 6.441255 7.424572 7.300431 6.139713 4.911776 47 H 6.796492 7.948927 8.098741 7.127565 5.817420 48 H 7.831828 8.930432 8.926223 7.808833 6.529275 26 27 28 29 30 26 C 0.000000 27 C 1.394020 0.000000 28 C 2.407488 1.386403 0.000000 29 C 2.822789 2.428157 1.386441 0.000000 30 C 2.441993 2.787179 2.384849 1.390733 0.000000 31 C 1.395152 2.381287 2.725483 2.394154 1.384376 32 H 5.611372 5.560249 6.391281 7.186608 7.226466 33 H 3.025059 3.438155 3.826961 3.879136 3.506238 34 H 3.193681 3.607614 4.993495 5.873642 5.631396 35 H 2.748847 4.031322 4.987941 5.037750 4.081403 36 H 7.280419 8.309195 9.596771 10.010154 9.180464 37 H 8.314469 9.137101 10.505610 11.135877 10.479206 38 H 10.029608 10.623249 12.008894 12.824195 12.345799 39 H 8.122478 8.176553 9.468764 10.593101 10.559003 40 H 5.869046 6.119735 7.467800 8.466679 8.293510 41 H 2.144790 1.082723 2.149758 3.405296 3.869802 42 H 3.906541 3.402502 2.144719 1.084040 2.166100 43 H 3.408373 3.870942 3.383654 2.166558 1.084376 44 H 2.715269 3.948669 4.877112 4.928683 4.004522 45 H 3.453059 4.474101 5.693093 6.109651 5.407978 46 H 3.322269 3.669985 4.770992 5.479945 5.254034 47 H 4.009008 4.737922 5.665797 5.992566 5.434615 48 H 2.662850 3.192392 3.949904 4.272477 3.887592 31 32 33 34 35 31 C 0.000000 32 H 6.491158 0.000000 33 H 3.052558 4.158300 0.000000 34 H 4.430633 4.821660 4.807374 0.000000 35 H 2.807375 7.106852 4.793664 3.518945 0.000000 36 H 7.816526 8.630673 8.543314 5.258331 5.204820 37 H 9.099668 8.213849 9.226787 5.649071 6.811891 38 H 10.996609 8.902848 10.811956 7.019846 8.936545 39 H 9.408606 7.080931 9.301237 4.985284 8.066699 40 H 7.092313 6.215090 7.405782 2.732030 5.606795 41 H 3.368385 5.172610 3.972163 3.164489 4.516449 42 H 3.389483 7.966537 4.643747 6.926980 6.046814 43 H 2.133381 8.033045 4.070425 6.551108 4.549888 44 H 2.775204 5.156370 2.734635 3.611854 2.595236 45 H 4.087969 4.572807 3.812814 2.518312 3.038895 46 H 4.258985 7.272207 6.121746 2.676110 3.059579 47 H 4.440489 8.506678 6.783271 3.933521 2.523834 48 H 3.087471 7.800749 5.645269 3.769909 2.476830 36 37 38 39 40 36 H 0.000000 37 H 2.313299 0.000000 38 H 4.718480 2.461909 0.000000 39 H 6.299320 4.955708 4.297943 0.000000 40 H 4.754592 4.294919 4.956076 2.478542 0.000000 41 H 8.218057 8.812161 10.093442 7.336773 5.440019 42 H 11.075395 12.219815 13.896711 11.573150 9.490152 43 H 9.680199 11.113653 13.085307 11.516462 9.207885 44 H 6.009415 7.058002 8.999570 8.226560 6.040051 45 H 4.786250 5.461946 7.270261 6.586336 4.512699 46 H 5.816538 6.879664 8.452544 6.364960 4.026294 47 H 5.399254 6.986638 8.882713 7.543443 5.151444 48 H 6.713489 8.115043 9.923379 8.071846 5.684227 41 42 43 44 45 41 H 0.000000 42 H 4.288386 0.000000 43 H 4.953603 2.529224 0.000000 44 H 4.433149 5.925695 4.484083 0.000000 45 H 4.548335 7.166030 6.054909 1.776201 0.000000 46 H 3.505602 6.442719 6.090319 4.755036 4.373785 47 H 4.904048 6.914420 6.016990 4.937288 4.823096 48 H 3.546552 5.176135 4.590566 4.428375 4.729310 46 47 48 46 H 0.000000 47 H 1.778244 0.000000 48 H 1.773242 1.774426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340712 0.0735367 0.0657720 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5268376039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4894220510 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000218 0.000192 -0.000114 Rot= 1.000000 -0.000004 -0.000001 0.000005 Ang= -0.00 deg. B after Tr= -0.000233 0.000187 -0.000109 Rot= 1.000000 -0.000004 -0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755043 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008963 -0.000000715 -0.000001513 2 9 -0.000012383 0.000006176 -0.000003008 3 9 -0.000028482 0.000006521 0.000014851 4 8 0.000019776 -0.000025941 0.000039148 5 7 -0.000015007 0.000067727 -0.000034511 6 7 0.000005276 0.000001075 0.000025963 7 7 -0.000031140 0.000015132 0.000043639 8 7 0.000011420 -0.000018725 0.000031019 9 7 0.000031677 -0.000011405 0.000026743 10 6 0.000026116 -0.000024703 -0.000037413 11 6 -0.000023204 -0.000061273 -0.000016879 12 6 0.000000564 -0.000004982 -0.000001140 13 6 -0.000032861 0.000051163 -0.000053618 14 6 -0.000035574 0.000031870 -0.000006493 15 6 -0.000011417 0.000013129 -0.000031841 16 6 -0.000026532 -0.000018039 -0.000009287 17 6 0.000015319 -0.000008431 0.000002562 18 6 0.000007797 -0.000000214 0.000027060 19 6 -0.000058871 0.000017109 -0.000054249 20 6 0.000007576 -0.000029997 -0.000033278 21 6 0.000000476 0.000006906 0.000014252 22 6 0.000001591 -0.000015830 0.000003103 23 6 0.000049018 -0.000011221 -0.000002176 24 6 -0.000022484 0.000019361 0.000019947 25 6 -0.000007516 0.000018192 0.000028589 26 6 0.000070323 -0.000040386 0.000005400 27 6 -0.000034722 -0.000004498 0.000008076 28 6 0.000033075 -0.000007223 -0.000000136 29 6 0.000035836 -0.000005021 -0.000009226 30 6 -0.000025345 0.000016760 -0.000052148 31 6 0.000002364 -0.000022053 0.000051858 32 1 -0.000000150 0.000004760 0.000012040 33 1 0.000008800 0.000006898 0.000009633 34 1 0.000016370 -0.000005574 -0.000009068 35 1 0.000017602 -0.000010562 -0.000003923 36 1 0.000003727 0.000002515 -0.000017468 37 1 -0.000008184 0.000005261 0.000004712 38 1 -0.000006615 0.000010123 -0.000001618 39 1 -0.000012469 -0.000000695 -0.000006046 40 1 0.000003039 -0.000001087 -0.000008459 41 1 -0.000008213 0.000013019 -0.000006573 42 1 -0.000005873 0.000006226 0.000000495 43 1 -0.000014127 0.000017092 -0.000005287 44 1 0.000017834 -0.000003567 -0.000004194 45 1 0.000006430 -0.000002107 0.000004028 46 1 0.000018684 -0.000009361 0.000005221 47 1 -0.000001910 0.000006247 0.000003006 48 1 0.000003423 0.000000350 0.000028209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070323 RMS 0.000022518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058926 RMS 0.000012751 Search for a local minimum. Step number 188 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 DE= 9.58D-08 DEPred=-4.05D-10 R=-2.37D+02 Trust test=-2.37D+02 RLast= 2.36D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 -1 Eigenvalues --- 0.00031 0.00212 0.00289 0.00331 0.00438 Eigenvalues --- 0.00495 0.00710 0.00917 0.01193 0.01307 Eigenvalues --- 0.01513 0.01772 0.01823 0.01895 0.01996 Eigenvalues --- 0.02041 0.02046 0.02081 0.02112 0.02143 Eigenvalues --- 0.02160 0.02210 0.02212 0.02223 0.02285 Eigenvalues --- 0.02310 0.02318 0.02342 0.02466 0.02578 Eigenvalues --- 0.02724 0.03244 0.03596 0.04282 0.04475 Eigenvalues --- 0.04768 0.04878 0.05048 0.05257 0.05328 Eigenvalues --- 0.05529 0.05596 0.06015 0.06381 0.06882 Eigenvalues --- 0.07370 0.07706 0.08349 0.09300 0.10576 Eigenvalues --- 0.11173 0.12125 0.12446 0.13463 0.14096 Eigenvalues --- 0.14227 0.14806 0.14909 0.15143 0.15285 Eigenvalues --- 0.15613 0.15736 0.15888 0.16113 0.16625 Eigenvalues --- 0.17391 0.17664 0.18819 0.19378 0.19735 Eigenvalues --- 0.20806 0.21287 0.21471 0.21666 0.21980 Eigenvalues --- 0.22392 0.22439 0.23036 0.23437 0.23642 Eigenvalues --- 0.24180 0.24794 0.24970 0.25142 0.26272 Eigenvalues --- 0.26541 0.27357 0.27715 0.29608 0.29995 Eigenvalues --- 0.31064 0.31461 0.31974 0.33513 0.33653 Eigenvalues --- 0.33935 0.34160 0.34427 0.34750 0.34873 Eigenvalues --- 0.34995 0.35242 0.35411 0.35550 0.35657 Eigenvalues --- 0.35783 0.35941 0.36235 0.36352 0.36584 Eigenvalues --- 0.37136 0.37778 0.38557 0.39598 0.40534 Eigenvalues --- 0.41399 0.41951 0.43248 0.44096 0.44767 Eigenvalues --- 0.45918 0.46257 0.46609 0.47004 0.47539 Eigenvalues --- 0.47835 0.48363 0.48692 0.49595 0.50491 Eigenvalues --- 0.51795 0.52500 0.53705 0.54459 0.55768 Eigenvalues --- 0.58331 0.63590 1.24207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.92176183D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.00732 0.42510 0.56758 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042586 RMS(Int)= 0.00000004 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 3.28331 -0.00001 -0.00003 0.00000 -0.00003 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56029 0.00001 0.00002 0.00000 0.00003 2.56032 R4 2.52878 -0.00003 -0.00007 -0.00000 -0.00007 2.52870 R5 2.64227 0.00005 0.00013 0.00000 0.00013 2.64240 R6 1.84002 -0.00001 -0.00003 -0.00000 -0.00003 1.83999 R7 2.54699 0.00002 0.00007 -0.00000 0.00007 2.54706 R8 2.54735 -0.00005 -0.00011 -0.00000 -0.00011 2.54724 R9 2.71972 -0.00002 -0.00003 -0.00000 -0.00003 2.71968 R10 2.49544 -0.00000 0.00001 0.00000 0.00001 2.49545 R11 2.56544 -0.00001 -0.00004 0.00000 -0.00004 2.56541 R12 2.48960 0.00000 0.00001 -0.00000 0.00001 2.48961 R13 2.46123 0.00003 0.00005 0.00000 0.00005 2.46129 R14 2.60127 0.00000 0.00001 -0.00000 0.00001 2.60127 R15 2.19522 0.00004 0.00003 0.00000 0.00003 2.19526 R16 2.04340 0.00001 0.00002 0.00000 0.00002 2.04341 R17 2.04373 -0.00001 -0.00003 -0.00000 -0.00003 2.04370 R18 2.93215 -0.00000 -0.00005 -0.00000 -0.00005 2.93210 R19 2.06361 -0.00001 -0.00003 -0.00000 -0.00004 2.06357 R20 2.06301 0.00000 0.00001 -0.00000 0.00001 2.06302 R21 2.95276 0.00001 0.00003 0.00000 0.00003 2.95279 R22 2.87481 -0.00001 -0.00007 0.00000 -0.00007 2.87474 R23 2.89424 -0.00001 -0.00000 0.00000 -0.00000 2.89423 R24 2.83674 0.00004 0.00009 0.00000 0.00009 2.83683 R25 2.06727 -0.00002 -0.00006 0.00000 -0.00006 2.06722 R26 2.06367 0.00002 0.00006 0.00000 0.00006 2.06373 R27 2.06576 -0.00000 -0.00001 0.00000 -0.00000 2.06575 R28 2.06544 -0.00003 -0.00008 0.00000 -0.00008 2.06536 R29 2.59100 -0.00002 -0.00004 -0.00000 -0.00004 2.59096 R30 2.04172 -0.00002 -0.00004 -0.00000 -0.00004 2.04168 R31 2.77417 -0.00002 -0.00006 0.00000 -0.00006 2.77411 R32 2.70186 -0.00004 -0.00010 -0.00000 -0.00010 2.70176 R33 2.64770 0.00002 0.00005 0.00000 0.00005 2.64775 R34 2.64703 -0.00004 -0.00009 -0.00000 -0.00009 2.64694 R35 2.61626 0.00001 0.00001 0.00000 0.00001 2.61628 R36 2.05122 0.00001 0.00003 -0.00000 0.00003 2.05125 R37 2.64780 0.00001 0.00004 0.00000 0.00004 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64601 -0.00003 -0.00007 -0.00000 -0.00007 2.64595 R40 2.61821 -0.00003 -0.00005 -0.00000 -0.00005 2.61816 R41 2.05008 -0.00001 -0.00002 0.00000 -0.00002 2.05007 R42 2.04908 0.00001 0.00002 0.00000 0.00002 2.04910 R43 2.63432 -0.00003 -0.00010 0.00000 -0.00010 2.63422 R44 2.63646 0.00003 0.00006 0.00000 0.00006 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04605 -0.00002 -0.00004 0.00000 -0.00004 2.04601 R47 2.61999 0.00001 0.00001 -0.00000 0.00001 2.62000 R48 2.62810 0.00002 0.00006 -0.00000 0.00006 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61609 0.00006 0.00012 0.00000 0.00013 2.61622 R51 2.04917 0.00002 0.00005 0.00000 0.00005 2.04923 A1 1.56254 0.00001 0.00002 -0.00000 0.00002 1.56256 A2 1.86325 0.00003 0.00012 0.00000 0.00012 1.86337 A3 1.91550 0.00001 0.00003 0.00000 0.00003 1.91554 A4 2.10029 -0.00001 -0.00007 0.00000 -0.00007 2.10022 A5 2.26388 0.00000 0.00003 -0.00000 0.00002 2.26390 A6 1.78354 -0.00001 -0.00002 -0.00000 -0.00003 1.78351 A7 1.78412 0.00002 0.00004 -0.00000 0.00004 1.78416 A8 1.96236 0.00001 0.00004 -0.00000 0.00003 1.96240 A9 2.01407 -0.00001 -0.00003 0.00000 -0.00003 2.01405 A10 2.12032 0.00000 -0.00003 -0.00000 -0.00003 2.12029 A11 2.14877 0.00001 0.00005 -0.00000 0.00005 2.14882 A12 1.92747 -0.00001 -0.00002 0.00000 -0.00002 1.92745 A13 2.14406 0.00001 0.00011 -0.00000 0.00011 2.14417 A14 2.21165 -0.00000 -0.00008 -0.00000 -0.00008 2.21157 A15 1.95196 0.00002 0.00013 0.00000 0.00013 1.95209 A16 1.91247 -0.00001 -0.00012 -0.00000 -0.00012 1.91235 A17 1.85491 -0.00001 -0.00002 0.00000 -0.00002 1.85490 A18 1.92676 -0.00001 -0.00005 -0.00000 -0.00005 1.92671 A19 1.91593 -0.00000 -0.00003 0.00000 -0.00003 1.91590 A20 1.89990 0.00001 0.00009 0.00000 0.00009 1.89999 A21 1.92009 0.00000 -0.00000 0.00000 0.00000 1.92009 A22 1.92682 0.00000 -0.00001 0.00000 -0.00001 1.92681 A23 1.86848 0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91620 -0.00001 -0.00010 -0.00000 -0.00010 1.91610 A25 1.90538 0.00000 0.00005 0.00000 0.00005 1.90543 A26 1.92628 -0.00000 0.00006 -0.00000 0.00006 1.92634 A27 1.93717 -0.00001 -0.00007 0.00000 -0.00007 1.93710 A28 1.92185 0.00002 0.00012 0.00000 0.00013 1.92198 A29 1.88712 -0.00000 -0.00002 0.00000 -0.00002 1.88710 A30 1.91520 -0.00001 -0.00007 0.00000 -0.00007 1.91513 A31 1.90904 0.00000 -0.00004 -0.00000 -0.00004 1.90901 A32 1.89268 0.00000 0.00007 -0.00000 0.00007 1.89275 A33 1.91515 -0.00000 -0.00001 -0.00000 -0.00001 1.91514 A34 1.93206 -0.00001 -0.00005 -0.00000 -0.00005 1.93201 A35 1.92714 -0.00001 -0.00007 -0.00000 -0.00007 1.92707 A36 1.90121 0.00001 0.00005 0.00000 0.00005 1.90126 A37 1.89357 0.00000 0.00002 0.00000 0.00002 1.89359 A38 1.89402 0.00001 0.00005 0.00000 0.00005 1.89407 A39 1.98241 -0.00002 -0.00004 0.00000 -0.00004 1.98236 A40 2.14008 0.00000 -0.00004 -0.00000 -0.00005 2.14003 A41 2.16065 0.00002 0.00009 -0.00000 0.00009 2.16074 A42 1.92785 0.00001 0.00002 -0.00000 0.00002 1.92787 A43 2.11166 -0.00001 -0.00006 0.00000 -0.00006 2.11160 A44 2.24335 0.00000 0.00004 0.00000 0.00004 2.24339 A45 1.98953 -0.00001 -0.00003 0.00000 -0.00003 1.98950 A46 2.08482 -0.00001 -0.00005 -0.00000 -0.00005 2.08478 A47 2.20876 0.00002 0.00008 -0.00000 0.00008 2.20883 A48 2.11800 0.00003 0.00008 -0.00000 0.00008 2.11808 A49 2.09064 -0.00003 -0.00008 -0.00000 -0.00008 2.09056 A50 2.07455 0.00000 -0.00001 0.00000 -0.00001 2.07454 A51 2.10880 -0.00001 -0.00003 -0.00000 -0.00003 2.10877 A52 2.09634 0.00001 0.00001 -0.00000 0.00001 2.09636 A53 2.07783 0.00001 0.00001 0.00000 0.00002 2.07785 A54 2.09211 -0.00000 0.00001 0.00000 0.00001 2.09212 A55 2.10276 -0.00001 -0.00009 -0.00000 -0.00009 2.10267 A56 2.08827 0.00001 0.00008 0.00000 0.00008 2.08835 A57 2.09460 0.00001 0.00006 0.00000 0.00006 2.09466 A58 2.09833 -0.00000 -0.00001 -0.00000 -0.00001 2.09832 A59 2.09025 -0.00001 -0.00006 -0.00000 -0.00006 2.09020 A60 2.09309 0.00001 0.00006 0.00000 0.00006 2.09315 A61 2.08871 0.00000 0.00005 0.00000 0.00005 2.08876 A62 2.10138 -0.00002 -0.00011 -0.00000 -0.00011 2.10127 A63 2.10751 0.00001 0.00001 -0.00000 0.00001 2.10752 A64 2.07925 -0.00000 0.00002 -0.00000 0.00002 2.07927 A65 2.09642 -0.00001 -0.00004 0.00000 -0.00003 2.09638 A66 2.09846 0.00003 0.00012 0.00000 0.00012 2.09859 A67 2.13789 -0.00002 -0.00010 -0.00000 -0.00010 2.13779 A68 2.04633 -0.00000 -0.00003 -0.00000 -0.00003 2.04630 A69 2.09377 0.00001 0.00005 0.00000 0.00005 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 0.00000 2.08494 A71 2.10441 -0.00001 -0.00005 0.00000 -0.00005 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07587 -0.00001 -0.00001 -0.00000 -0.00001 2.07586 A74 2.13373 0.00001 0.00001 0.00000 0.00001 2.13375 A75 2.06558 -0.00000 0.00001 0.00000 0.00001 2.06559 A76 2.09420 0.00001 0.00007 0.00000 0.00007 2.09427 A77 2.12340 -0.00001 -0.00008 -0.00000 -0.00008 2.12332 A78 2.08126 -0.00002 -0.00008 -0.00000 -0.00008 2.08119 A79 2.12370 0.00001 0.00006 0.00000 0.00006 2.12376 A80 2.07822 0.00001 0.00001 -0.00000 0.00001 2.07824 A81 2.08439 0.00001 0.00005 0.00000 0.00005 2.08444 A82 2.05307 -0.00001 -0.00008 -0.00000 -0.00008 2.05299 A83 2.14569 0.00000 0.00003 0.00000 0.00004 2.14572 A84 3.13960 0.00000 0.00003 0.00000 0.00004 3.13963 A85 3.14472 -0.00001 -0.00015 -0.00000 -0.00015 3.14457 D1 -0.00053 -0.00000 -0.00003 0.00000 -0.00002 -0.00055 D2 3.13023 0.00000 0.00003 0.00001 0.00004 3.13027 D3 0.00781 0.00000 0.00004 0.00000 0.00004 0.00785 D4 -3.10857 0.00000 0.00005 -0.00000 0.00005 -3.10852 D5 1.17166 -0.00000 0.00004 -0.00000 0.00004 1.17170 D6 -0.94586 0.00000 0.00016 -0.00000 0.00016 -0.94569 D7 -3.04314 0.00000 0.00009 0.00000 0.00009 -3.04305 D8 0.00972 -0.00000 0.00003 -0.00000 0.00003 0.00975 D9 3.06975 -0.00000 -0.00010 -0.00000 -0.00010 3.06966 D10 -0.01192 -0.00001 -0.00023 0.00000 -0.00023 -0.01215 D11 3.13130 0.00001 0.00020 -0.00000 0.00020 3.13150 D12 -3.06198 -0.00001 -0.00009 -0.00000 -0.00009 -3.06207 D13 0.08124 0.00001 0.00035 -0.00000 0.00034 0.08158 D14 -1.59801 -0.00000 0.00015 0.00000 0.00015 -1.59786 D15 2.54276 0.00000 0.00021 0.00001 0.00021 2.54297 D16 0.49262 0.00000 0.00017 0.00000 0.00017 0.49279 D17 1.44375 -0.00000 -0.00001 0.00000 -0.00000 1.44374 D18 -0.69867 -0.00000 0.00005 0.00001 0.00006 -0.69861 D19 -2.74881 0.00000 0.00001 0.00001 0.00002 -2.74879 D20 -0.00480 0.00002 0.00019 0.00000 0.00019 -0.00461 D21 3.12990 -0.00001 -0.00026 0.00000 -0.00026 3.12965 D22 -0.00201 -0.00002 -0.00032 -0.00000 -0.00032 -0.00233 D23 -3.13659 0.00000 0.00013 -0.00000 0.00013 -3.13646 D24 0.00821 0.00002 0.00032 0.00000 0.00032 0.00853 D25 -3.13509 0.00000 -0.00013 0.00000 -0.00013 -3.13522 D26 -0.00698 -0.00000 0.00001 -0.00001 -0.00000 -0.00698 D27 -3.13759 -0.00000 -0.00005 -0.00001 -0.00006 -3.13765 D28 0.01334 0.00000 0.00002 0.00001 0.00003 0.01338 D29 -3.14083 0.00000 -0.00004 0.00000 -0.00004 -3.14087 D30 0.88527 0.00001 0.00040 -0.00000 0.00040 0.88567 D31 3.00912 0.00000 0.00033 0.00000 0.00033 3.00945 D32 -1.16027 0.00000 0.00037 0.00000 0.00037 -1.15990 D33 3.01953 -0.00000 0.00030 -0.00000 0.00030 3.01983 D34 -1.13980 -0.00000 0.00023 -0.00000 0.00023 -1.13957 D35 0.97400 -0.00000 0.00028 -0.00000 0.00027 0.97427 D36 -1.16916 0.00000 0.00037 -0.00000 0.00036 -1.16879 D37 0.95470 0.00000 0.00029 -0.00000 0.00029 0.95499 D38 3.06849 -0.00000 0.00034 -0.00000 0.00034 3.06883 D39 -1.01858 -0.00000 -0.00032 0.00000 -0.00032 -1.01890 D40 1.10569 -0.00001 -0.00037 0.00000 -0.00037 1.10532 D41 -3.11247 0.00000 -0.00023 0.00000 -0.00022 -3.11269 D42 -3.13840 -0.00000 -0.00025 -0.00000 -0.00026 -3.13866 D43 -1.01414 -0.00001 -0.00030 0.00000 -0.00030 -1.01444 D44 1.05089 0.00000 -0.00016 0.00000 -0.00016 1.05074 D45 1.04361 -0.00000 -0.00029 -0.00000 -0.00029 1.04332 D46 -3.11531 -0.00001 -0.00034 0.00000 -0.00034 -3.11564 D47 -1.05028 0.00000 -0.00019 0.00000 -0.00019 -1.05047 D48 -0.03796 0.00000 -0.00005 0.00001 -0.00004 -0.03800 D49 3.13861 0.00000 0.00007 -0.00000 0.00007 3.13868 D50 2.03995 0.00000 -0.00002 0.00001 -0.00001 2.03994 D51 -1.06666 0.00000 0.00010 -0.00000 0.00010 -1.06657 D52 -2.13559 -0.00000 -0.00007 0.00001 -0.00007 -2.13565 D53 1.04098 -0.00000 0.00004 -0.00000 0.00004 1.04102 D54 0.99617 0.00001 0.00033 0.00000 0.00033 0.99649 D55 3.09514 0.00001 0.00035 0.00000 0.00035 3.09549 D56 -1.09024 0.00001 0.00034 0.00000 0.00034 -1.08990 D57 -1.13198 -0.00000 0.00026 -0.00000 0.00026 -1.13173 D58 0.96699 -0.00000 0.00029 -0.00000 0.00029 0.96728 D59 3.06479 -0.00000 0.00028 -0.00000 0.00028 3.06507 D60 3.07695 -0.00000 0.00024 0.00000 0.00024 3.07719 D61 -1.10726 -0.00000 0.00027 0.00000 0.00027 -1.10699 D62 0.99054 -0.00000 0.00026 0.00000 0.00026 0.99080 D63 2.36151 0.00001 0.00033 -0.00001 0.00032 2.36183 D64 -0.79204 0.00001 0.00039 -0.00000 0.00039 -0.79165 D65 -1.78441 -0.00000 0.00027 -0.00001 0.00027 -1.78414 D66 1.34523 -0.00000 0.00034 0.00000 0.00034 1.34557 D67 0.29990 -0.00000 0.00023 -0.00001 0.00023 0.30012 D68 -2.85365 -0.00000 0.00030 -0.00000 0.00029 -2.85335 D69 -0.01346 -0.00000 -0.00004 -0.00001 -0.00005 -0.01351 D70 -3.14142 0.00000 0.00003 -0.00000 0.00003 -3.14139 D71 3.10049 -0.00000 -0.00006 -0.00000 -0.00006 3.10044 D72 -0.02746 0.00000 0.00002 0.00000 0.00002 -0.02744 D73 2.87452 -0.00000 0.00006 0.00000 0.00006 2.87458 D74 -0.26773 0.00000 0.00029 0.00001 0.00030 -0.26743 D75 -0.28138 -0.00000 -0.00002 -0.00000 -0.00002 -0.28140 D76 2.85956 0.00000 0.00021 0.00000 0.00022 2.85977 D77 3.12869 0.00000 -0.00000 -0.00000 -0.00000 3.12869 D78 -0.03519 0.00000 0.00004 0.00000 0.00004 -0.03515 D79 -0.01225 -0.00001 -0.00023 -0.00000 -0.00024 -0.01249 D80 3.10705 -0.00001 -0.00019 0.00000 -0.00019 3.10686 D81 -3.13191 0.00000 0.00002 -0.00000 0.00001 -3.13189 D82 0.00379 -0.00000 -0.00015 0.00000 -0.00015 0.00364 D83 0.00904 0.00001 0.00025 -0.00000 0.00025 0.00929 D84 -3.13844 0.00000 0.00008 0.00000 0.00009 -3.13836 D85 0.00639 0.00000 0.00008 0.00001 0.00008 0.00648 D86 3.13776 -0.00000 -0.00007 0.00000 -0.00006 3.13770 D87 -3.11314 0.00000 0.00004 0.00000 0.00004 -3.11310 D88 0.01823 -0.00000 -0.00011 -0.00000 -0.00011 0.01812 D89 3.14112 0.00000 0.00015 0.00001 0.00015 3.14127 D90 0.00281 0.00000 0.00007 -0.00000 0.00007 0.00287 D91 0.00967 0.00001 0.00029 0.00001 0.00030 0.00997 D92 -3.12865 0.00000 0.00021 0.00000 0.00021 -3.12843 D93 3.13891 -0.00000 -0.00014 -0.00001 -0.00015 3.13877 D94 -0.00095 0.00000 0.00002 -0.00001 0.00002 -0.00093 D95 -0.00597 -0.00000 -0.00006 -0.00001 -0.00006 -0.00603 D96 3.13735 0.00000 0.00010 0.00000 0.00011 3.13746 D97 -0.00003 -0.00000 -0.00011 0.00001 -0.00010 -0.00013 D98 -3.13568 0.00000 0.00006 0.00000 0.00006 -3.13561 D99 3.13982 -0.00001 -0.00027 -0.00000 -0.00027 3.13955 D100 0.00418 -0.00000 -0.00010 -0.00001 -0.00010 0.00408 D101 -3.11005 0.00001 0.00032 -0.00000 0.00031 -3.10974 D102 0.01947 0.00000 0.00007 -0.00000 0.00007 0.01954 D103 -0.00164 0.00001 0.00020 0.00001 0.00021 -0.00144 D104 3.12788 -0.00000 -0.00004 0.00001 -0.00004 3.12784 D105 -0.02499 -0.00000 -0.00021 0.00000 -0.00020 -0.02519 D106 3.10769 -0.00000 -0.00026 0.00000 -0.00026 3.10742 D107 -3.13259 -0.00000 -0.00010 -0.00001 -0.00010 -3.13269 D108 0.00008 -0.00000 -0.00015 -0.00001 -0.00016 -0.00008 D109 -3.14116 -0.00000 -0.00004 -0.00000 -0.00005 -3.14120 D110 0.00213 -0.00000 -0.00007 0.00000 -0.00007 0.00206 D111 0.01264 0.00000 0.00020 -0.00000 0.00020 0.01284 D112 -3.12726 0.00000 0.00017 0.00000 0.00018 -3.12708 D113 -3.14085 -0.00000 -0.00015 -0.00000 -0.00015 -3.14100 D114 -0.00149 -0.00000 -0.00010 0.00000 -0.00010 -0.00159 D115 -0.00095 -0.00000 -0.00012 -0.00001 -0.00012 -0.00107 D116 3.13840 -0.00000 -0.00007 -0.00000 -0.00008 3.13833 D117 -0.00063 0.00000 0.00017 0.00000 0.00017 -0.00046 D118 3.14127 -0.00000 -0.00007 0.00000 -0.00006 3.14120 D119 -3.13994 0.00000 0.00012 -0.00000 0.00012 -3.13982 D120 0.00195 -0.00000 -0.00011 -0.00000 -0.00011 0.00184 D121 3.13389 -0.00000 -0.00009 0.00000 -0.00009 3.13380 D122 0.00106 -0.00000 -0.00003 0.00000 -0.00003 0.00103 D123 -0.00800 0.00000 0.00014 0.00000 0.00014 -0.00786 D124 -3.14082 0.00000 0.00020 0.00000 0.00020 -3.14062 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.001407 0.000006 NO RMS Displacement 0.000426 0.000004 NO Predicted change in Energy=-9.598232D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932668 6.655194 2 9 0 -2.048456 10.786320 2.831780 3 9 0 2.369589 9.510063 -0.033303 4 8 0 1.063264 8.401870 4.432474 5 7 0 1.116152 11.122839 5.115052 6 7 0 2.082054 10.826803 6.007285 7 7 0 2.796585 12.409272 4.554804 8 7 0 -0.504007 7.371626 6.474171 9 7 0 3.790329 4.335380 11.992556 10 6 0 3.063900 11.625434 5.630488 11 6 0 1.562587 12.059154 4.254261 12 6 0 -0.124550 10.393506 5.118204 13 6 0 -0.076253 9.167880 4.167953 14 6 0 -1.366542 8.305734 4.350765 15 6 0 -1.345539 7.084250 3.427066 16 6 0 -1.491306 7.859257 5.778579 17 6 0 -2.204448 7.262037 8.025263 18 6 0 -0.879866 7.033831 7.754591 19 6 0 3.001850 4.797981 11.275755 20 6 0 0.115779 6.469314 8.673839 21 6 0 -0.119556 6.404978 10.053565 22 6 0 0.820886 5.856428 10.908802 23 6 0 2.028327 5.364738 10.395353 24 6 0 2.278099 5.434417 9.019399 25 6 0 1.328988 5.981810 8.171417 26 6 0 0.036607 9.654008 2.730893 27 6 0 1.163764 9.344268 1.971469 28 6 0 1.277959 9.821955 0.674979 29 6 0 0.301313 10.612543 0.089007 30 6 0 -0.827806 10.929819 0.836435 31 6 0 -0.939403 10.449643 2.130136 32 1 0 4.007933 11.647188 6.157363 33 1 0 0.960220 12.445486 3.443395 34 1 0 0.944311 8.018631 5.319623 35 1 0 -2.230676 8.930535 4.106708 36 1 0 -2.751807 7.052579 8.932902 37 1 0 -1.038867 6.806172 10.468500 38 1 0 0.634322 5.812763 11.976573 39 1 0 3.215018 5.056840 8.623779 40 1 0 1.516962 6.032205 7.104689 41 1 0 1.949475 8.739800 2.406814 42 1 0 0.429797 10.968728 -0.926754 43 1 0 -1.624430 11.544368 0.431896 44 1 0 -0.941878 11.060912 4.837143 45 1 0 -0.279918 10.058417 6.145529 46 1 0 -0.449781 6.490513 3.621307 47 1 0 -2.227576 6.459931 3.592032 48 1 0 -1.333185 7.398116 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646095 4.234456 4.783068 0.000000 5 N 5.422756 3.916799 5.538746 2.805776 0.000000 6 N 5.875143 5.210238 6.189118 3.065658 1.347844 7 N 7.611265 5.392329 5.444123 4.367910 2.189211 8 N 2.554530 5.226133 7.428169 2.772412 4.306242 9 N 9.348536 12.634313 13.168794 9.007113 10.026011 10 C 7.164579 5.888384 6.085671 3.978586 2.076535 11 C 6.596560 4.084506 5.052952 3.695512 1.347943 12 C 4.077557 3.013877 5.791306 2.418210 1.439193 13 C 4.024873 2.879981 4.873376 1.398299 2.478041 14 C 2.843208 2.987579 5.884653 2.433079 3.831968 15 C 3.720686 3.814941 5.626801 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938070 4.229665 17 C 1.715597 6.278309 9.534984 4.988516 5.865280 18 C 2.543125 6.299273 8.794429 4.084574 5.260346 19 C 8.189818 11.518095 12.267774 7.973496 9.028507 20 C 3.982412 7.579584 9.494216 4.756225 5.943147 21 C 4.703171 8.664352 10.843538 6.081391 6.940757 22 C 6.076481 9.888136 11.639467 6.962819 7.835164 23 C 6.764797 10.159790 11.227513 6.761024 7.865708 24 C 6.291200 9.254651 9.928277 5.596561 6.996584 25 C 4.975422 7.937390 8.991599 4.461725 5.984717 26 C 5.246043 2.374825 3.619987 2.348882 3.001182 27 C 6.417179 3.624639 2.345338 2.637188 3.612159 28 C 7.585795 4.080052 1.338132 4.022624 4.629549 29 C 7.818346 3.615856 2.346953 4.932884 5.117176 30 C 6.893050 2.343497 3.604925 4.785202 4.703487 31 C 5.569071 1.354863 4.063583 3.674889 3.686221 32 H 7.937929 6.962790 6.750987 4.709396 3.118294 33 H 6.803096 3.489848 4.763451 4.164100 2.137322 34 H 4.155316 4.775575 5.736689 0.973682 3.115683 35 H 2.840151 2.258889 6.215946 3.351962 4.126041 36 H 2.453375 7.187434 10.614177 6.052206 6.790000 37 H 4.428949 8.670660 11.367342 6.587778 7.206742 38 H 6.778183 10.749921 12.685358 7.987547 8.689622 39 H 7.116374 9.699399 9.771951 5.778089 7.315240 40 H 4.911492 7.319259 7.985824 3.600262 5.480315 41 H 6.564638 4.511351 2.593063 2.236708 3.702411 42 H 8.854138 4.505729 2.586262 5.975898 6.082619 43 H 7.323759 2.552230 4.506329 5.753574 5.442465 44 H 4.157441 2.306815 6.090336 3.354825 2.077632 45 H 3.481501 3.826029 6.745261 2.735478 2.035654 46 H 4.211279 4.651136 5.515678 2.569160 5.112911 47 H 3.483184 4.396328 6.601536 3.912428 5.936565 48 H 4.615699 3.492195 4.898573 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340961 6.321057 0.000000 9 N 8.993345 11.022496 7.623168 0.000000 10 C 1.320533 1.357555 5.615750 9.703015 0.000000 11 C 2.204910 1.317445 5.583165 11.157990 2.082320 12 C 2.418122 3.593572 3.333826 9.964130 3.456341 13 C 3.285340 4.348503 2.954343 9.976368 4.247251 14 C 4.581775 5.849127 2.474950 10.037630 5.682158 15 C 5.693209 6.839945 3.174210 10.358622 6.702281 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929072 7.971728 2.304212 7.761578 7.247736 18 C 5.119833 7.256052 1.376535 6.859498 6.414665 19 C 8.059125 10.156036 6.478417 1.161681 8.859289 20 C 5.473980 7.709492 2.456998 5.391649 6.673752 21 C 6.385297 8.648226 3.727502 4.830127 7.546600 22 C 7.093662 9.338974 4.870022 3.507949 8.134687 23 C 7.006581 9.183011 5.080943 2.591387 7.935531 24 C 6.179733 8.297593 4.239231 3.512034 7.101471 25 C 5.359527 7.519707 2.858688 4.834257 6.427809 26 C 4.036588 4.305300 4.417427 11.320629 4.632351 27 C 4.396473 4.328277 5.191060 11.506954 4.711970 28 C 5.485415 4.904435 6.542946 12.825836 5.567692 29 C 6.184089 5.421989 7.205721 13.902176 6.274221 30 C 5.934272 5.399191 6.674552 13.757646 6.213871 31 C 4.929882 4.865879 5.341761 12.530839 5.446227 32 H 2.098706 2.148565 6.224019 9.357317 1.081327 33 H 3.232983 2.146807 6.088812 12.119055 3.143459 34 H 3.106955 4.826344 1.961943 8.135982 4.195035 35 H 5.080125 6.129907 3.319107 10.934101 6.133264 36 H 6.794867 8.868289 3.346603 7.716489 8.101814 37 H 6.768166 9.004289 4.069456 5.634598 7.966451 38 H 7.928993 10.162281 5.831147 3.484724 8.942191 39 H 6.436002 8.413673 4.879569 3.492870 7.220045 40 H 4.950938 6.986152 2.505178 5.651430 5.987528 41 H 4.163718 4.335491 4.943163 10.708600 4.467762 42 H 7.129586 6.142015 8.281596 14.906477 7.096985 43 H 6.733341 6.106702 7.428069 14.660764 7.000884 44 H 3.250877 3.984205 4.059856 10.900757 4.122419 45 H 2.487657 4.185904 2.716077 9.138260 3.728529 46 H 5.559360 6.814838 2.986325 9.628133 6.538362 47 H 6.593628 7.846259 3.479742 10.549773 7.670557 48 H 6.047747 6.848025 4.177147 11.314923 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547606 1.562549 0.000000 15 C 5.821608 3.911769 2.549807 1.531563 0.000000 16 C 5.411925 2.954071 2.511768 1.501186 2.480221 17 C 7.171007 4.752164 4.800030 3.910668 4.681106 18 C 6.593311 4.336871 4.250168 3.666145 4.352800 19 C 10.202818 8.888178 8.893345 8.907450 9.258982 20 C 7.271329 5.300903 5.255677 4.925310 5.481079 21 C 8.272318 6.345563 6.501994 6.139200 6.773104 22 C 9.127258 7.416869 7.563703 7.334288 7.885260 23 C 9.096435 7.600768 7.594317 7.530713 7.930745 24 C 8.191803 6.751637 6.558830 6.582098 6.864903 25 C 7.234140 5.558591 5.305983 5.221483 5.556737 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569427 3.558455 2.528498 3.625197 3.677369 28 C 4.230524 4.694247 3.802969 4.775323 4.685269 29 C 4.586157 5.051947 4.343664 5.125006 5.128704 30 C 4.320985 4.372156 3.842951 4.418888 4.665599 31 C 3.655460 3.097691 2.557469 3.116085 3.629441 32 H 3.125897 4.441732 5.175452 6.581345 7.545502 33 H 1.081481 2.862225 3.513113 4.834738 5.836064 34 H 4.224108 2.612099 1.920590 2.522133 3.114202 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097497 5.711058 5.859848 4.948266 5.682677 37 H 8.542725 6.506197 6.797145 6.307356 7.053593 38 H 9.975629 8.282289 8.528556 8.268695 8.867390 39 H 8.417578 7.205676 6.898369 7.057241 7.205200 40 H 6.667168 5.065730 4.582052 4.589948 4.777617 41 H 3.818488 3.793146 2.718168 3.868246 3.826078 42 H 5.414348 6.097516 5.427263 6.178234 6.098912 43 H 5.003255 5.053277 4.690700 5.090460 5.379728 44 H 2.758365 1.091994 2.186479 2.829825 4.238526 45 H 3.312803 1.091704 2.178380 2.733830 4.167884 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714332 3.506118 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453571 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852796 6.226894 5.739581 10.265882 6.742933 27 C 4.873268 7.233876 6.554315 10.517463 7.367863 28 C 6.129253 8.526841 7.908903 11.857005 8.750578 29 C 6.570030 8.971560 8.541870 12.893617 9.534155 30 C 5.856053 8.187002 7.939918 12.698232 9.067047 31 C 4.508418 6.820095 6.580715 11.450638 7.731525 32 H 6.688313 7.830216 6.908313 8.609401 6.949237 33 H 5.700575 7.607679 7.159493 11.135459 7.986567 34 H 2.483600 4.219906 3.197893 7.076833 3.786504 35 H 2.118834 4.259067 4.327727 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608838 2.937747 37 H 4.827945 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407052 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761165 4.026020 2.677763 4.596303 2.148630 41 H 4.897256 7.141836 6.286033 9.762353 6.913258 42 H 7.636814 10.040788 9.621039 13.913835 10.607296 43 H 6.494981 8.736933 8.632565 13.583280 9.834333 44 H 3.382125 5.117582 4.973201 9.809843 6.076319 45 H 2.537404 3.880330 3.478095 8.047448 4.408014 46 H 2.758995 4.803013 4.190967 8.565571 5.084131 47 H 2.698369 4.505269 4.412775 9.441853 5.596085 48 H 3.433132 5.713490 5.405729 10.231497 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012622 9.050685 9.006038 7.897756 6.689886 27 C 8.695207 9.599923 9.356599 8.136461 7.054982 28 C 10.079021 10.984783 10.719865 9.480513 8.422938 29 C 10.824655 11.830408 11.693708 10.510594 9.371507 30 C 10.292293 11.397809 11.423682 10.334746 9.106948 31 C 8.933768 10.062863 10.147783 9.108610 7.848834 32 H 7.726405 8.140414 7.832533 7.055644 6.582528 33 H 9.019313 9.958283 9.980359 9.054486 8.016813 34 H 5.113306 5.994103 5.829346 4.705901 3.525527 35 H 6.797087 8.064158 8.390535 7.529040 6.155326 36 H 2.933261 4.254303 5.276102 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258637 9.048278 8.672601 7.399989 6.420448 42 H 11.903656 12.898409 12.733818 11.531296 10.414154 43 H 11.011562 12.169543 12.280103 11.238614 9.978221 44 H 7.040242 8.188958 8.494835 7.714724 6.486254 45 H 5.352204 6.446492 6.739408 6.015311 4.828201 46 H 6.441298 7.424570 7.300417 6.139713 4.911853 47 H 6.796925 7.949369 8.099218 7.128051 5.817947 48 H 7.831937 8.930470 8.926171 7.808713 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560077 6.390679 7.185713 7.225736 33 H 3.025404 3.438830 3.827271 3.878887 3.505785 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748973 4.031457 4.988177 5.038059 4.081649 36 H 7.280631 8.309337 9.596965 10.010463 9.180824 37 H 8.314888 9.137454 10.505983 11.136356 10.479775 38 H 10.029707 10.623274 12.008910 12.824313 12.346042 39 H 8.121721 8.175752 9.467943 10.592349 10.558363 40 H 5.868474 6.119187 7.467295 8.466232 8.293103 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877120 4.928626 4.004480 45 H 3.453037 4.474037 5.692961 6.109529 5.407956 46 H 3.322214 3.670069 4.771209 5.480184 5.254126 47 H 4.008767 4.737806 5.665789 5.992549 5.434387 48 H 2.662394 3.192076 3.949805 4.272452 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822242 4.808069 0.000000 35 H 2.807474 7.106732 4.793400 3.518988 0.000000 36 H 7.816807 8.631810 8.543844 5.258358 5.204848 37 H 9.100170 8.215323 9.227693 5.649246 6.812175 38 H 10.996800 8.904211 10.812694 7.019753 8.936638 39 H 9.407919 7.081286 9.301214 4.984553 8.066290 40 H 7.091803 6.215335 7.405755 2.731351 5.606514 41 H 3.368342 5.172695 3.973064 3.164631 4.516600 42 H 3.389504 7.965431 4.643315 6.927122 6.047155 43 H 2.133472 8.032127 4.069589 6.551269 4.550153 44 H 2.775166 5.156290 2.734511 3.611920 2.594811 45 H 4.087953 4.572745 3.812816 2.518250 3.038810 46 H 4.258877 7.272833 6.122210 2.676362 3.059560 47 H 4.440082 8.507064 6.783141 3.933825 2.523645 48 H 3.086977 7.800568 5.644994 3.769885 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299327 4.955672 4.297981 0.000000 40 H 4.754568 4.294940 4.956054 2.478380 0.000000 41 H 8.218186 8.812484 10.093436 7.335969 5.439500 42 H 11.075723 12.220297 13.896822 11.572405 9.489745 43 H 9.680611 11.114261 13.085596 11.515868 9.207521 44 H 6.009810 7.058641 8.999941 8.226012 6.039499 45 H 4.786935 5.462709 7.270660 6.585748 4.512111 46 H 5.816209 6.879732 8.452520 6.364817 4.026422 47 H 5.399161 6.987040 8.883120 7.543804 5.152016 48 H 6.713370 8.115237 9.923414 8.071529 5.684147 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925580 4.483950 0.000000 45 H 4.548288 7.165860 6.054862 1.776249 0.000000 46 H 3.505811 6.443052 6.090451 4.754888 4.373841 47 H 4.904110 6.914499 6.016788 4.936836 4.823155 48 H 3.546361 5.176248 4.590452 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084085122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709931336 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000212 -0.000180 0.000101 Rot= 1.000000 0.000004 0.000001 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000790 -0.000000618 2 9 0.000000039 -0.000000392 -0.000000315 3 9 0.000000732 0.000000833 0.000000439 4 8 0.000000150 0.000000247 0.000000079 5 7 -0.000000690 0.000000165 0.000000366 6 7 -0.000000600 0.000000449 0.000000370 7 7 -0.000000587 0.000000543 0.000000753 8 7 -0.000000133 -0.000000122 -0.000000216 9 7 -0.000000232 0.000000251 0.000000356 10 6 -0.000000494 0.000000631 0.000000838 11 6 -0.000000700 0.000000355 0.000000427 12 6 -0.000000343 0.000000037 -0.000000004 13 6 -0.000000058 -0.000000126 -0.000000079 14 6 0.000000252 -0.000000374 -0.000000325 15 6 0.000000628 -0.000000214 -0.000000488 16 6 0.000000365 -0.000000437 -0.000000399 17 6 -0.000000050 -0.000000752 -0.000000633 18 6 0.000000059 -0.000000541 -0.000000341 19 6 -0.000000234 0.000000378 0.000000049 20 6 -0.000000220 -0.000000231 -0.000000113 21 6 -0.000000185 -0.000000571 -0.000000275 22 6 -0.000000358 -0.000000247 -0.000000160 23 6 -0.000000275 -0.000000039 0.000000189 24 6 0.000000091 0.000000074 0.000000174 25 6 0.000000082 0.000000165 0.000000029 26 6 0.000000216 0.000000062 -0.000000070 27 6 0.000000460 0.000000388 0.000000223 28 6 0.000000647 0.000000558 0.000000418 29 6 0.000000411 0.000000358 0.000000099 30 6 0.000000203 0.000000080 0.000000002 31 6 0.000000158 0.000000034 -0.000000021 32 1 -0.000000849 0.000000797 0.000000859 33 1 -0.000000545 0.000000299 0.000000410 34 1 0.000000120 0.000000111 0.000000128 35 1 0.000000265 -0.000000499 -0.000000383 36 1 -0.000000335 -0.000000931 -0.000000655 37 1 -0.000000485 -0.000000674 -0.000000327 38 1 -0.000000534 -0.000000393 -0.000000209 39 1 0.000000196 0.000000430 0.000000249 40 1 0.000000290 0.000000099 0.000000005 41 1 0.000000413 0.000000671 0.000000251 42 1 0.000000605 0.000000486 0.000000172 43 1 0.000000241 -0.000000096 -0.000000114 44 1 -0.000000475 -0.000000182 -0.000000023 45 1 -0.000000431 -0.000000217 0.000000034 46 1 0.000000762 -0.000000033 -0.000000280 47 1 0.000000832 -0.000000458 -0.000000648 48 1 0.000000797 -0.000000182 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000931 RMS 0.000000413 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 0.000000049 Search for a local minimum. Step number 189 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 90 91 92 93 94 95 96 97 98 99 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 133 134 135 136 137 139 141 142 143 144 145 146 147 148 150 151 152 153 154 155 157 159 160 161 162 163 164 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 DE= -9.60D-08 DEPred=-9.60D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.33D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 0 Eigenvalues --- 0.00035 0.00135 0.00218 0.00332 0.00390 Eigenvalues --- 0.00413 0.00667 0.00884 0.00980 0.01364 Eigenvalues --- 0.01555 0.01712 0.01741 0.01849 0.01893 Eigenvalues --- 0.01997 0.02029 0.02059 0.02098 0.02136 Eigenvalues --- 0.02141 0.02207 0.02210 0.02222 0.02276 Eigenvalues --- 0.02303 0.02333 0.02384 0.02405 0.02528 Eigenvalues --- 0.02701 0.03354 0.03678 0.04146 0.04367 Eigenvalues --- 0.04621 0.04741 0.04968 0.05173 0.05454 Eigenvalues --- 0.05516 0.05587 0.05965 0.06300 0.06481 Eigenvalues --- 0.06901 0.07516 0.08198 0.09051 0.09749 Eigenvalues --- 0.11259 0.11990 0.13036 0.13363 0.13767 Eigenvalues --- 0.14109 0.14661 0.14850 0.15264 0.15375 Eigenvalues --- 0.15618 0.15754 0.15859 0.16246 0.16601 Eigenvalues --- 0.17102 0.18196 0.18758 0.19094 0.19906 Eigenvalues --- 0.20244 0.20525 0.21236 0.21587 0.21671 Eigenvalues --- 0.22055 0.22435 0.22663 0.22711 0.23518 Eigenvalues --- 0.24081 0.24379 0.24898 0.25234 0.26216 Eigenvalues --- 0.27165 0.27981 0.28258 0.29170 0.29760 Eigenvalues --- 0.30491 0.30848 0.32054 0.32348 0.32852 Eigenvalues --- 0.33396 0.34024 0.34282 0.34504 0.34666 Eigenvalues --- 0.34948 0.35085 0.35192 0.35578 0.35627 Eigenvalues --- 0.35785 0.35899 0.36113 0.36579 0.36758 Eigenvalues --- 0.37184 0.37932 0.38501 0.40492 0.40658 Eigenvalues --- 0.41364 0.42623 0.42799 0.43243 0.44267 Eigenvalues --- 0.45579 0.46121 0.46263 0.46741 0.47362 Eigenvalues --- 0.47594 0.48177 0.48353 0.49852 0.50734 Eigenvalues --- 0.51773 0.52121 0.53963 0.54625 0.56514 Eigenvalues --- 0.60433 0.69469 1.23916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.04775196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.00240 -0.00240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46129 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 -0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 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A36 1.90126 -0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98236 0.00000 -0.00000 0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 -0.00000 0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A54 2.09212 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.845215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932660 6.655191 2 9 0 -2.048454 10.786321 2.831784 3 9 0 2.369587 9.510063 -0.033304 4 8 0 1.063262 8.401866 4.432473 5 7 0 1.116156 11.122836 5.115050 6 7 0 2.082062 10.826798 6.007279 7 7 0 2.796589 12.409270 4.554800 8 7 0 -0.504008 7.371628 6.474172 9 7 0 3.790330 4.335392 11.992561 10 6 0 3.063907 11.625429 5.630481 11 6 0 1.562588 12.059154 4.254261 12 6 0 -0.124546 10.393504 5.118206 13 6 0 -0.076253 9.167879 4.167954 14 6 0 -1.366543 8.305735 4.350766 15 6 0 -1.345542 7.084251 3.427065 16 6 0 -1.491307 7.859257 5.778578 17 6 0 -2.204452 7.262028 8.025260 18 6 0 -0.879869 7.033828 7.754590 19 6 0 3.001852 4.797991 11.275758 20 6 0 0.115777 6.469313 8.673839 21 6 0 -0.119560 6.404972 10.053565 22 6 0 0.820883 5.856425 10.908802 23 6 0 2.028327 5.364743 10.395355 24 6 0 2.278102 5.434425 9.019402 25 6 0 1.328989 5.981817 8.171418 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163763 9.344267 1.971469 28 6 0 1.277958 9.821956 0.674979 29 6 0 0.301312 10.612545 0.089009 30 6 0 -0.827806 10.929821 0.836439 31 6 0 -0.939403 10.449645 2.130138 32 1 0 4.007942 11.647182 6.157352 33 1 0 0.960218 12.445489 3.443399 34 1 0 0.944309 8.018628 5.319623 35 1 0 -2.230676 8.930538 4.106709 36 1 0 -2.751812 7.052566 8.932896 37 1 0 -1.038874 6.806160 10.468499 38 1 0 0.634317 5.812757 11.976573 39 1 0 3.215023 5.056855 8.623783 40 1 0 1.516966 6.032214 7.104691 41 1 0 1.949473 8.739798 2.406813 42 1 0 0.429796 10.968731 -0.926752 43 1 0 -1.624430 11.544372 0.431901 44 1 0 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6.278309 9.534985 4.988517 5.865287 18 C 2.543125 6.299271 8.794430 4.084575 5.260349 19 C 8.189818 11.518089 12.267773 7.973494 9.028501 20 C 3.982412 7.579582 9.494217 4.756225 5.943148 21 C 4.703172 8.664351 10.843541 6.081393 6.940761 22 C 6.076482 9.888133 11.639469 6.962820 7.835166 23 C 6.764797 10.159786 11.227513 6.761023 7.865704 24 C 6.291201 9.254647 9.928277 5.596558 6.996577 25 C 4.975423 7.937385 8.991598 4.461722 5.984711 26 C 5.246044 2.374824 3.619987 2.348883 3.001181 27 C 6.417180 3.624638 2.345338 2.637188 3.612158 28 C 7.585795 4.080052 1.338132 4.022624 4.629546 29 C 7.818346 3.615856 2.346953 4.932884 5.117173 30 C 6.893050 2.343497 3.604925 4.785202 4.703484 31 C 5.569072 1.354863 4.063583 3.674889 3.686219 32 H 7.937942 6.962788 6.750979 4.709398 3.118294 33 H 6.803101 3.489845 4.763455 4.164105 2.137322 34 H 4.155318 4.775573 5.736691 0.973682 3.115684 35 H 2.840152 2.258887 6.215945 3.351961 4.126041 36 H 2.453374 7.187434 10.614178 6.052208 6.790009 37 H 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10.358626 6.702281 16 C 4.650545 6.370738 1.302456 8.884081 5.912357 17 C 5.929084 7.971737 2.304212 7.761578 7.247747 18 C 5.119839 7.256058 1.376536 6.859498 6.414672 19 C 8.059119 10.156032 6.478417 1.161681 8.859284 20 C 5.473983 7.709496 2.456998 5.391649 6.673757 21 C 6.385305 8.648233 3.727503 4.830125 7.546609 22 C 7.093666 9.338979 4.870022 3.507948 8.134693 23 C 7.006578 9.183010 5.080943 2.591387 7.935530 24 C 6.179725 8.297587 4.239231 3.512034 7.101465 25 C 5.359521 7.519703 2.858689 4.834257 6.427804 26 C 4.036585 4.305300 4.417426 11.320627 4.632349 27 C 4.396468 4.328275 5.191060 11.506953 4.711965 28 C 5.485409 4.904431 6.542946 12.825835 5.567686 29 C 6.184084 5.421984 7.205720 13.902174 6.274215 30 C 5.934268 5.399186 6.674551 13.757643 6.213867 31 C 4.929880 4.865876 5.341759 12.530836 5.446224 32 H 2.098706 2.148565 6.224021 9.357312 1.081328 33 H 3.232983 2.146807 6.088810 12.119050 3.143459 34 H 3.106955 4.826347 1.961942 8.135980 4.195037 35 H 5.080126 6.129906 3.319106 10.934100 6.133264 36 H 6.794881 8.868301 3.346602 7.716490 8.101828 37 H 6.768179 9.004302 4.069457 5.634596 7.966466 38 H 7.929000 10.162289 5.831147 3.484722 8.942200 39 H 6.435988 8.413663 4.879569 3.492872 7.220032 40 H 4.950927 6.986145 2.505179 5.651430 5.987518 41 H 4.163712 4.335490 4.943164 10.708600 4.467758 42 H 7.129580 6.142009 8.281595 14.906476 7.096978 43 H 6.733337 6.106697 7.428067 14.660760 7.000879 44 H 3.250878 3.984205 4.059852 10.900749 4.122419 45 H 2.487658 4.185904 2.716072 9.138251 3.728529 46 H 5.559358 6.814838 2.986328 9.628139 6.538360 47 H 6.593628 7.846260 3.479744 10.549777 7.670558 48 H 6.047746 6.848024 4.177149 11.314927 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171014 4.752170 4.800032 3.910668 4.681103 18 C 6.593315 4.336872 4.250168 3.666145 4.352800 19 C 10.202813 8.888171 8.893342 8.907450 9.258985 20 C 7.271331 5.300902 5.255676 4.925310 5.481080 21 C 8.272323 6.345565 6.501996 6.139201 6.773105 22 C 9.127260 7.416868 7.563704 7.334289 7.885261 23 C 9.096432 7.600763 7.594315 7.530713 7.930748 24 C 8.191798 6.751630 6.558827 6.582098 6.864907 25 C 7.234136 5.558585 5.305981 5.221483 5.556741 26 C 3.230169 2.504413 1.521249 2.531926 2.999772 27 C 3.569427 3.558454 2.528498 3.625197 3.677369 28 C 4.230523 4.694246 3.802969 4.775323 4.685269 29 C 4.586155 5.051946 4.343663 5.125006 5.128704 30 C 4.320982 4.372155 3.842950 4.418887 4.665598 31 C 3.655458 3.097691 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175452 6.581346 7.545502 33 H 1.081481 2.862225 3.513116 4.834738 5.836066 34 H 4.224110 2.612098 1.920590 2.522133 3.114202 35 H 4.919234 2.756661 2.168321 1.093923 2.157348 36 H 8.097506 5.711065 5.859850 4.948265 5.682674 37 H 8.542734 6.506202 6.797148 6.307357 7.053593 38 H 9.975633 8.282289 8.528557 8.268695 8.867391 39 H 8.417568 7.205666 6.898365 7.057241 7.205204 40 H 6.667161 5.065722 4.582048 4.589948 4.777621 41 H 3.818490 3.793145 2.718168 3.868246 3.826078 42 H 5.414345 6.097515 5.427263 6.178234 6.098912 43 H 5.003251 5.053276 4.690700 5.090459 5.379727 44 H 2.758364 1.091994 2.186480 2.829826 4.238527 45 H 3.312802 1.091704 2.178380 2.733832 4.167885 46 H 5.954831 4.192830 2.758012 2.160460 1.092079 47 H 6.793761 4.714334 3.506118 2.173487 1.093150 48 H 5.798513 4.234341 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032382 2.501762 3.717440 1.401131 22 C 5.973002 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852795 6.226895 5.739581 10.265879 6.742933 27 C 4.873268 7.233877 6.554316 10.517462 7.367863 28 C 6.129252 8.526841 7.908904 11.857004 8.750579 29 C 6.570029 8.971560 8.541870 12.893615 9.534155 30 C 5.856052 8.187002 7.939918 12.698229 9.067046 31 C 4.508417 6.820096 6.580715 11.450635 7.731524 32 H 6.688318 7.830229 6.908321 8.609397 6.949243 33 H 5.700576 7.607684 7.159495 11.135455 7.986568 34 H 2.483600 4.219907 3.197894 7.076831 3.786504 35 H 2.118834 4.259067 4.327728 9.790432 5.694045 36 H 3.491324 1.080408 2.211996 6.608839 2.937748 37 H 4.827946 2.745142 2.728079 4.583871 2.160437 38 H 6.864515 5.076600 4.648538 2.669478 3.407051 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677764 4.596302 2.148630 41 H 4.897257 7.141837 6.286035 9.762352 6.913259 42 H 7.636814 10.040788 9.621039 13.913833 10.607295 43 H 6.494980 8.736933 8.632564 13.583276 9.834332 44 H 3.382125 5.117586 4.973201 9.809835 6.076315 45 H 2.537406 3.880338 3.478096 8.047438 4.408011 46 H 2.758996 4.803011 4.190968 8.565575 5.084133 47 H 2.698368 4.505264 4.412774 9.441856 5.596085 48 H 3.433132 5.713487 5.405730 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012623 9.050685 9.006037 7.897753 6.689884 27 C 8.695209 9.599924 9.356599 8.136460 7.054981 28 C 10.079023 10.984784 10.719864 9.480511 8.422937 29 C 10.824656 11.830408 11.693706 10.510592 9.371505 30 C 10.292293 11.397808 11.423680 10.334744 9.106945 31 C 8.933768 10.062863 10.147780 9.108606 7.848831 32 H 7.726417 8.140423 7.832533 7.055637 6.582523 33 H 9.019316 9.958284 9.980356 9.054482 8.016809 34 H 5.113308 5.994104 5.829344 4.705898 3.525524 35 H 6.797087 8.064158 8.390534 7.529039 6.155326 36 H 2.933262 4.254304 5.276103 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048280 8.672601 7.399987 6.420447 42 H 11.903657 12.898409 12.733816 11.531294 10.414152 43 H 11.011562 12.169542 12.280100 11.238611 9.978218 44 H 7.040241 8.188955 8.494828 7.714716 6.486247 45 H 5.352205 6.446489 6.739401 6.015301 4.828192 46 H 6.441300 7.424573 7.300421 6.139718 4.911857 47 H 6.796924 7.949369 8.099221 7.128055 5.817951 48 H 7.831938 8.930471 8.926173 7.808717 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611138 5.560072 6.390672 7.185706 7.225731 33 H 3.025407 3.438835 3.827274 3.878888 3.505783 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031456 4.988176 5.038058 4.081648 36 H 7.280633 8.309338 9.596966 10.010463 9.180824 37 H 8.314891 9.137457 10.505986 11.136358 10.479776 38 H 10.029708 10.623276 12.008911 12.824314 12.346041 39 H 8.121717 8.175748 9.467940 10.592345 10.558358 40 H 5.868471 6.119184 7.467292 8.466229 8.293099 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715347 3.948759 4.877121 4.928627 4.004481 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322212 3.670067 4.771207 5.480182 5.254124 47 H 4.008766 4.737806 5.665790 5.992549 5.434387 48 H 2.662393 3.192077 3.949806 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822244 4.808073 0.000000 35 H 2.807473 7.106733 4.793398 3.518987 0.000000 36 H 7.816808 8.631826 8.543850 5.258359 5.204848 37 H 9.100172 8.215341 9.227699 5.649249 6.812176 38 H 10.996799 8.904223 10.812696 7.019754 8.936638 39 H 9.407915 7.081272 9.301206 4.984548 8.066289 40 H 7.091799 6.215326 7.405749 2.731345 5.606514 41 H 3.368342 5.172690 3.973069 3.164633 4.516600 42 H 3.389504 7.965423 4.643315 6.927123 6.047154 43 H 2.133472 8.032122 4.069587 6.551268 4.550152 44 H 2.775167 5.156291 2.734510 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518247 3.038813 46 H 4.258875 7.272831 6.122211 2.676362 3.059560 47 H 4.440082 8.507065 6.783143 3.933825 2.523647 48 H 3.086977 7.800567 5.644996 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313644 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754568 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812488 10.093438 7.335966 5.439497 42 H 11.075723 12.220300 13.896823 11.572402 9.489742 43 H 9.680612 11.114262 13.085595 11.515864 9.207517 44 H 6.009815 7.058643 8.999939 8.226002 6.039491 45 H 4.786944 5.462714 7.270659 6.585735 4.512100 46 H 5.816205 6.879733 8.452522 6.364823 4.026428 47 H 5.399155 6.987038 8.883120 7.543809 5.152022 48 H 6.713366 8.115237 9.923415 8.071534 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925582 4.483951 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505809 6.443050 6.090449 4.754888 4.373841 47 H 4.904110 6.914500 6.016788 4.936838 4.823157 48 H 3.546362 5.176248 4.590451 4.427822 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084594004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710440183 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000332 -0.000000793 -0.000000563 2 9 -0.000000146 -0.000000276 -0.000000275 3 9 0.000000778 0.000000848 0.000000419 4 8 0.000000152 0.000000381 0.000000214 5 7 -0.000000539 0.000000276 0.000000210 6 7 -0.000000541 0.000000335 0.000000542 7 7 -0.000000797 0.000000560 0.000000744 8 7 -0.000000061 -0.000000401 0.000000040 9 7 -0.000000109 0.000000246 0.000000360 10 6 -0.000000790 0.000000621 0.000000694 11 6 -0.000000492 0.000000297 0.000000501 12 6 -0.000000091 -0.000000127 0.000000090 13 6 0.000000142 -0.000000253 -0.000000087 14 6 0.000000189 -0.000000282 -0.000000454 15 6 0.000000781 -0.000000130 -0.000000346 16 6 0.000000453 -0.000000523 -0.000000267 17 6 0.000000036 -0.000000846 -0.000000449 18 6 0.000000116 -0.000000324 -0.000000663 19 6 -0.000000278 0.000000228 0.000000216 20 6 -0.000000187 -0.000000277 -0.000000014 21 6 -0.000000285 -0.000000424 -0.000000464 22 6 -0.000000527 -0.000000195 -0.000000154 23 6 -0.000000146 -0.000000015 0.000000159 24 6 0.000000059 0.000000184 0.000000005 25 6 -0.000000150 0.000000141 -0.000000077 26 6 0.000000297 0.000000164 0.000000006 27 6 0.000000455 0.000000436 0.000000216 28 6 0.000000597 0.000000463 0.000000424 29 6 0.000000494 0.000000382 0.000000083 30 6 0.000000165 0.000000107 0.000000021 31 6 0.000000279 -0.000000060 -0.000000141 32 1 -0.000000882 0.000000767 0.000000843 33 1 -0.000000510 0.000000304 0.000000380 34 1 0.000000121 0.000000171 -0.000000011 35 1 0.000000129 -0.000000514 -0.000000399 36 1 -0.000000327 -0.000000915 -0.000000663 37 1 -0.000000460 -0.000000694 -0.000000364 38 1 -0.000000532 -0.000000397 -0.000000125 39 1 0.000000280 0.000000383 0.000000240 40 1 0.000000279 0.000000137 0.000000110 41 1 0.000000423 0.000000639 0.000000267 42 1 0.000000573 0.000000502 0.000000152 43 1 0.000000196 -0.000000066 -0.000000149 44 1 -0.000000562 -0.000000205 -0.000000089 45 1 -0.000000527 -0.000000207 0.000000076 46 1 0.000000715 -0.000000032 -0.000000306 47 1 0.000000759 -0.000000444 -0.000000596 48 1 0.000000798 -0.000000175 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000059 Search for a local minimum. Step number 190 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 91 92 93 94 95 96 97 98 99 100 101 103 104 105 106 107 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 148 150 151 152 153 154 155 156 157 158 159 160 161 162 163 166 167 168 169 170 172 173 174 175 176 178 179 180 181 182 183 184 185 186 187 188 189 190 DE= -9.55D-12 DEPred=-1.85D-12 R= 5.18D+00 Trust test= 5.18D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 -1 Eigenvalues --- 0.00000 0.00006 0.00087 0.00239 0.00271 Eigenvalues --- 0.00437 0.00558 0.00825 0.00899 0.01188 Eigenvalues --- 0.01504 0.01666 0.01746 0.01820 0.01890 Eigenvalues --- 0.01930 0.02008 0.02052 0.02089 0.02105 Eigenvalues --- 0.02142 0.02150 0.02190 0.02220 0.02229 Eigenvalues --- 0.02248 0.02294 0.02371 0.02381 0.02428 Eigenvalues --- 0.02653 0.02761 0.03086 0.03749 0.04154 Eigenvalues --- 0.04345 0.04623 0.04852 0.05009 0.05254 Eigenvalues --- 0.05296 0.05528 0.05586 0.05703 0.06402 Eigenvalues --- 0.06821 0.07174 0.07745 0.08692 0.09683 Eigenvalues --- 0.10701 0.10773 0.11603 0.13248 0.13638 Eigenvalues --- 0.13982 0.14291 0.14770 0.15014 0.15357 Eigenvalues --- 0.15529 0.15688 0.15795 0.15906 0.16666 Eigenvalues --- 0.16941 0.17864 0.18466 0.19249 0.19499 Eigenvalues --- 0.19778 0.20690 0.20952 0.21470 0.21625 Eigenvalues --- 0.21747 0.22267 0.22536 0.23324 0.23388 Eigenvalues --- 0.23564 0.24506 0.24688 0.25003 0.25695 Eigenvalues --- 0.26310 0.27421 0.27787 0.28302 0.29074 Eigenvalues --- 0.29313 0.30211 0.31152 0.32188 0.32641 Eigenvalues --- 0.33048 0.33346 0.33590 0.34275 0.34475 Eigenvalues --- 0.34652 0.34813 0.35108 0.35367 0.35661 Eigenvalues --- 0.35743 0.35869 0.36129 0.36504 0.36713 Eigenvalues --- 0.37280 0.37522 0.38860 0.39504 0.39990 Eigenvalues --- 0.40767 0.41790 0.42062 0.42918 0.43650 Eigenvalues --- 0.44889 0.45550 0.45768 0.46516 0.47218 Eigenvalues --- 0.47872 0.48203 0.48494 0.49415 0.50728 Eigenvalues --- 0.51429 0.52927 0.54088 0.56376 0.57419 Eigenvalues --- 0.61004 0.71960 1.22957 Eigenvalue 1 is 3.72D-07 Eigenvector: D19 D18 D16 D17 D15 1 0.37025 0.34731 0.32759 0.31689 0.30466 D14 D76 D75 D74 D73 1 0.27423 0.18049 0.17612 0.16860 0.16423 Eigenvalue 2 is 6.38D-05 Eigenvector: D73 D75 D74 D76 D60 1 0.29956 0.29173 0.29086 0.28303 0.18935 D61 D57 D32 D30 D58 1 0.18315 0.18295 0.18170 0.18034 0.17675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.66370879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00001 -0.00001 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 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0.00000 0.00000 1.86338 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01404 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14883 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95210 A16 1.91235 0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00001 -0.00001 1.91588 A20 1.89999 -0.00000 0.00000 0.00001 0.00001 1.90000 A21 1.92009 -0.00000 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0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00001 0.00001 3.13381 D122 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 -0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.042922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989571 7.932684 6.655206 2 9 0 -2.048486 10.786258 2.831755 3 9 0 2.369636 9.510130 -0.033265 4 8 0 1.063260 8.401894 4.432490 5 7 0 1.116114 11.122866 5.115046 6 7 0 2.081968 10.826896 6.007351 7 7 0 2.796590 12.409239 4.554782 8 7 0 -0.504006 7.371620 6.474169 9 7 0 3.790324 4.335320 11.992528 10 6 0 3.063844 11.625487 5.630542 11 6 0 1.562599 12.059117 4.254209 12 6 0 -0.124584 10.393524 5.118186 13 6 0 -0.076269 9.167887 4.167953 14 6 0 -1.366547 8.305725 4.350770 15 6 0 -1.345523 7.084239 3.427073 16 6 0 -1.491304 7.859259 5.778583 17 6 0 -2.204433 7.262062 8.025278 18 6 0 -0.879857 7.033836 7.754595 19 6 0 3.001854 4.797941 11.275731 20 6 0 0.115789 6.469309 8.673835 21 6 0 -0.119499 6.405062 10.053575 22 6 0 0.820941 5.856496 10.908804 23 6 0 2.028332 5.364709 10.395338 24 6 0 2.278059 5.434302 9.019376 25 6 0 1.328950 5.981705 8.171394 26 6 0 0.036602 9.653999 2.730892 27 6 0 1.163778 9.344284 1.971483 28 6 0 1.277986 9.821989 0.675002 29 6 0 0.301336 10.612564 0.089022 30 6 0 -0.827804 10.929809 0.836431 31 6 0 -0.939415 10.449622 2.130126 32 1 0 4.007852 11.647271 6.157464 33 1 0 0.960277 12.445396 3.443286 34 1 0 0.944293 8.018638 5.319632 35 1 0 -2.230689 8.930512 4.106709 36 1 0 -2.751785 7.052610 8.932923 37 1 0 -1.038770 6.806343 10.468516 38 1 0 0.634411 5.812903 11.976584 39 1 0 3.214940 5.056649 8.623739 40 1 0 1.516889 6.032033 7.104655 41 1 0 1.949494 8.739828 2.406836 42 1 0 0.429835 10.968760 -0.926733 43 1 0 -1.624433 11.544343 0.431881 44 1 0 -0.941917 11.060919 4.837114 45 1 0 -0.279951 10.058437 6.145508 46 1 0 -0.449747 6.490525 3.621307 47 1 0 -2.227544 6.459898 3.592040 48 1 0 -1.333181 7.398111 2.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862849 0.000000 3 F 8.714647 5.418177 0.000000 4 O 4.646080 4.234443 4.783072 0.000000 5 N 5.422731 3.916813 5.538713 2.805773 0.000000 6 N 5.875090 5.210251 6.189157 3.065711 1.347842 7 N 7.611241 5.392370 5.444015 4.367860 2.189212 8 N 2.554526 5.226122 7.428172 2.772407 4.306258 9 N 9.348530 12.634321 13.168778 9.007113 10.026063 10 C 7.164535 5.888416 6.085669 3.978595 2.076539 11 C 6.596551 4.084542 5.052828 3.695457 1.347945 12 C 4.077538 3.013869 5.791283 2.418210 1.439195 13 C 4.024858 2.879963 4.873378 1.398303 2.478045 14 C 2.843201 2.987555 5.884676 2.433082 3.831971 15 C 3.720699 3.814905 5.626836 2.923921 5.021894 16 C 1.737430 4.190653 7.170064 2.938063 4.229662 17 C 1.715597 6.278292 9.534990 4.988502 5.865261 18 C 2.543124 6.299263 8.794430 4.084565 5.260351 19 C 8.189813 11.518099 12.267755 7.973492 9.028551 20 C 3.982410 7.579580 9.494210 4.756217 5.943166 21 C 4.703175 8.664326 10.843504 6.081353 6.940712 22 C 6.076484 9.888118 11.639432 6.962788 7.835140 23 C 6.764794 10.159795 11.227501 6.761022 7.865748 24 C 6.291196 9.254679 9.928296 5.596594 6.996690 25 C 4.975417 7.937415 8.991621 4.461761 5.984823 26 C 5.246036 2.374821 3.619987 2.348879 3.001185 27 C 6.417179 3.624638 2.345338 2.637187 3.612148 28 C 7.585800 4.080051 1.338132 4.022623 4.629523 29 C 7.818350 3.615857 2.346951 4.932880 5.117147 30 C 6.893050 2.343500 3.604924 4.785198 4.703471 31 C 5.569063 1.354860 4.063585 3.674884 3.686218 32 H 7.937874 6.962824 6.751018 4.709419 3.118298 33 H 6.803109 3.489894 4.763243 4.164017 2.137324 34 H 4.155290 4.775561 5.736694 0.973683 3.115704 35 H 2.840141 2.258870 6.215974 3.351965 4.126046 36 H 2.453379 7.187420 10.614183 6.052192 6.789979 37 H 4.428951 8.670604 11.367282 6.587710 7.206632 38 H 6.778185 10.749888 12.685306 7.987499 8.689560 39 H 7.116366 9.699441 9.771988 5.778145 7.315393 40 H 4.911483 7.319305 7.985878 3.600346 5.480488 41 H 6.564640 4.511350 2.593063 2.236713 3.702404 42 H 8.854146 4.505732 2.586255 5.975893 6.082584 43 H 7.323760 2.552236 4.506325 5.753569 5.442452 44 H 4.157428 2.306816 6.090313 3.354828 2.077637 45 H 3.481474 3.826016 6.745234 2.735467 2.035647 46 H 4.211303 4.651094 5.515690 2.569152 5.112901 47 H 3.483213 4.396303 6.601577 3.912428 5.936571 48 H 4.615703 3.492143 4.898621 3.310926 5.229914 6 7 8 9 10 6 N 0.000000 7 N 2.263725 0.000000 8 N 4.340980 6.321043 0.000000 9 N 8.993407 11.022511 7.623167 0.000000 10 C 1.320536 1.357554 5.615750 9.703049 0.000000 11 C 2.204909 1.317446 5.583163 11.158019 2.082323 12 C 2.418118 3.593576 3.333850 9.964182 3.456344 13 C 3.285374 4.348486 2.954347 9.976383 4.247267 14 C 4.581791 5.849116 2.474945 10.037624 5.682165 15 C 5.693242 6.839916 3.174198 10.358596 6.702292 16 C 4.650535 6.370718 1.302455 8.884078 5.912340 17 C 5.929022 7.971700 2.304212 7.761572 7.247688 18 C 5.119821 7.256034 1.376537 6.859494 6.414642 19 C 8.059176 10.156040 6.478416 1.161680 8.859310 20 C 5.473989 7.709479 2.456999 5.391645 6.673742 21 C 6.385217 8.648147 3.727496 4.830123 7.546504 22 C 7.093610 9.338909 4.870018 3.507944 8.134612 23 C 7.006625 9.183013 5.080944 2.591384 7.935547 24 C 6.179871 8.297664 4.239241 3.512028 7.101579 25 C 5.359663 7.519777 2.858700 4.834253 6.427912 26 C 4.036631 4.305283 4.417425 11.320631 4.632379 27 C 4.396526 4.328217 5.191058 11.506946 4.711990 28 C 5.485451 4.904357 6.542947 12.825825 5.567699 29 C 6.184110 5.421933 7.205720 13.902169 6.274226 30 C 5.934288 5.399174 6.674552 13.757648 6.213887 31 C 4.929905 4.865880 5.341759 12.530845 5.446251 32 H 2.098709 2.148567 6.224015 9.357346 1.081329 33 H 3.232981 2.146807 6.088808 12.119078 3.143460 34 H 3.107020 4.826322 1.961927 8.135986 4.195059 35 H 5.080130 6.129914 3.319104 10.934099 6.133273 36 H 6.794805 8.868262 3.346603 7.716479 8.101757 37 H 6.768001 9.004148 4.069437 5.634600 7.966278 38 H 7.928890 10.162176 5.831138 3.484722 8.942065 39 H 6.436214 8.413799 4.879580 3.492867 7.220227 40 H 4.951171 6.986290 2.505199 5.651428 5.987721 41 H 4.163786 4.335416 4.943162 10.708587 4.467783 42 H 7.129600 6.141948 8.281596 14.906466 7.096982 43 H 6.733350 6.106702 7.428070 14.660770 7.000901 44 H 3.250861 3.984233 4.059883 10.900814 4.122425 45 H 2.487624 4.185903 2.716101 9.138317 3.728512 46 H 5.559397 6.814782 2.986318 9.628107 6.538362 47 H 6.593655 7.846238 3.479725 10.549728 7.670566 48 H 6.047786 6.847995 4.177137 11.314903 6.911511 11 12 13 14 15 11 C 0.000000 12 C 2.523340 0.000000 13 C 3.324537 1.551601 0.000000 14 C 4.762055 2.547607 1.562549 0.000000 15 C 5.821575 3.911767 2.549803 1.531564 0.000000 16 C 5.411918 2.954073 2.511764 1.501182 2.480224 17 C 7.170999 4.752159 4.800021 3.910664 4.681115 18 C 6.593311 4.336888 4.250168 3.666142 4.352797 19 C 10.202838 8.888224 8.893356 8.907444 9.258957 20 C 7.271335 5.300933 5.255681 4.925306 5.481067 21 C 8.272269 6.345543 6.501970 6.139188 6.773105 22 C 9.127223 7.416866 7.563688 7.334278 7.885254 23 C 9.096454 7.600814 7.594329 7.530709 7.930726 24 C 8.191879 6.751731 6.558874 6.582105 6.864874 25 C 7.234216 5.558687 5.306029 5.221489 5.556706 26 C 3.230132 2.504406 1.521246 2.531931 2.999767 27 C 3.569344 3.558444 2.528500 3.625211 3.677381 28 C 4.230422 4.694224 3.802968 4.775341 4.685293 29 C 4.586075 5.051918 4.343657 5.125021 5.128723 30 C 4.320945 4.372133 3.842943 4.418896 4.665604 31 C 3.655444 3.097676 2.557460 3.116086 3.629434 32 H 3.125902 4.441735 5.175476 6.581355 7.545523 33 H 1.081480 2.862235 3.513067 4.834719 5.836007 34 H 4.224086 2.612119 1.920595 2.522121 3.114183 35 H 4.919244 2.756659 2.168322 1.093923 2.157348 36 H 8.097493 5.711052 5.859840 4.948263 5.682690 37 H 8.542621 6.506123 6.797087 6.307329 7.053599 38 H 9.975561 8.282258 8.528523 8.268678 8.867389 39 H 8.417695 7.205801 6.898432 7.057250 7.205157 40 H 6.667299 5.065876 4.582134 4.589963 4.777568 41 H 3.818398 3.793143 2.718177 3.868262 3.826093 42 H 5.414258 6.097485 5.427256 6.178251 6.098936 43 H 5.003235 5.053255 4.690692 5.090466 5.379729 44 H 2.758401 1.091994 2.186480 2.829829 4.238525 45 H 3.312812 1.091702 2.178369 2.733820 4.167875 46 H 5.954773 4.192825 2.758001 2.160461 1.092080 47 H 6.793740 4.714337 3.506117 2.173492 1.093150 48 H 5.798471 4.234329 2.812088 2.169760 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731673 6.613830 5.697833 0.000000 20 C 3.591266 2.536240 1.467993 4.229977 0.000000 21 C 4.719331 3.032389 2.501761 3.717439 1.401131 22 C 5.972998 4.409447 3.771986 2.451847 2.422368 23 C 6.318627 5.208976 4.268146 1.429707 2.800274 24 C 5.530936 4.941829 3.759071 2.453563 2.421993 25 C 4.147841 3.761045 2.481840 3.719786 1.400702 26 C 3.852793 6.226888 5.739578 10.265880 6.742930 27 C 4.873271 7.233873 6.554311 10.517451 7.367855 28 C 6.129260 8.526842 7.908902 11.856991 8.750572 29 C 6.570035 8.971561 8.541869 12.893607 9.534150 30 C 5.856055 8.187002 7.939919 12.698231 9.067047 31 C 4.508414 6.820090 6.580714 11.450641 7.731525 32 H 6.688296 7.830151 6.908279 8.609414 6.949214 33 H 5.700571 7.607693 7.159502 11.135475 7.986578 34 H 2.483581 4.219882 3.197875 7.076833 3.786492 35 H 2.118829 4.259061 4.327725 9.790430 5.694043 36 H 3.491325 1.080409 2.211995 6.608831 2.937745 37 H 4.827928 2.745153 2.728072 4.583876 2.160435 38 H 6.864507 5.076605 4.648535 2.669481 3.407050 39 H 6.172379 5.881463 4.629476 2.673087 3.406297 40 H 3.761176 4.026010 2.677765 4.596300 2.148632 41 H 4.897262 7.141834 6.286029 9.762337 6.913249 42 H 7.636821 10.040791 9.621039 13.913821 10.607290 43 H 6.494982 8.736934 8.632567 13.583282 9.834336 44 H 3.382133 5.117583 4.973223 9.809894 6.076352 45 H 2.537399 3.880319 3.478111 8.047499 4.408048 46 H 2.759006 4.803035 4.190973 8.565547 5.084125 47 H 2.698376 4.505286 4.412769 9.441812 5.596065 48 H 3.433130 5.713495 5.405726 10.231478 6.524684 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410875 1.401176 0.000000 24 C 2.785719 2.423094 1.400171 0.000000 25 C 2.412435 2.786963 2.411586 1.385471 0.000000 26 C 8.012593 9.050662 9.006039 7.897785 6.689916 27 C 8.695173 9.599891 9.356591 8.136484 7.055006 28 C 10.078988 10.984750 10.719856 9.480534 8.422962 29 C 10.824625 11.830379 11.693702 10.510617 9.371531 30 C 10.292268 11.397788 11.423684 10.334775 9.106976 31 C 8.933743 10.062845 10.147787 9.108641 7.848865 32 H 7.726284 8.140314 7.832539 7.055757 6.582634 33 H 9.019283 9.958262 9.980376 9.054544 8.016872 34 H 5.113267 5.994074 5.829346 4.705936 3.525565 35 H 6.797075 8.064150 8.390535 7.529050 6.155336 36 H 2.933276 4.254312 5.276096 5.284480 4.287093 37 H 1.085478 2.134148 3.389805 3.870900 3.400426 38 H 2.148720 1.084826 2.155048 3.404409 3.871737 39 H 3.870547 3.404777 2.154415 1.084848 2.148791 40 H 3.393088 3.871267 3.396394 2.145418 1.084337 41 H 8.258600 9.048243 8.672590 7.400009 6.420471 42 H 11.903624 12.898378 12.733809 11.531316 10.414176 43 H 11.011541 12.169527 12.280108 11.238644 9.978251 44 H 7.040230 8.188963 8.494884 7.714816 6.486346 45 H 5.352184 6.446492 6.739459 6.015410 4.828304 46 H 6.441307 7.424571 7.300400 6.139681 4.911818 47 H 6.796933 7.949365 8.099185 7.127993 5.817887 48 H 7.831935 8.930464 8.926156 7.808694 6.529211 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822837 2.428169 1.386444 0.000000 30 C 2.442103 2.787227 2.384885 1.390763 0.000000 31 C 1.395186 2.381252 2.725469 2.394185 1.384444 32 H 5.611182 5.560121 6.390714 7.185741 7.225768 33 H 3.025322 3.438679 3.827088 3.878732 3.505699 34 H 3.193726 3.607715 4.993598 5.873766 5.631548 35 H 2.748985 4.031477 4.988201 5.038081 4.081666 36 H 7.280627 8.309335 9.596967 10.010465 9.180826 37 H 8.314831 9.137392 10.505923 11.136297 10.479721 38 H 10.029668 10.623226 12.008861 12.824268 12.346004 39 H 8.121768 8.175793 9.467982 10.592388 10.558407 40 H 5.868535 6.119244 7.467348 8.466283 8.293156 41 H 2.144733 1.082704 2.149708 3.405265 3.869828 42 H 3.906590 3.402537 2.144761 1.084041 2.166084 43 H 3.408502 3.871015 3.383733 2.166645 1.084404 44 H 2.715344 3.948750 4.877099 4.928598 4.004457 45 H 3.453025 4.474020 5.692936 6.109499 5.407932 46 H 3.322190 3.670057 4.771208 5.480180 5.254113 47 H 4.008768 4.737821 5.665819 5.992579 5.434405 48 H 2.662385 3.192096 3.949838 4.272475 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490706 0.000000 33 H 3.052266 4.158303 0.000000 34 H 4.430687 4.822275 4.808027 0.000000 35 H 2.807483 7.106741 4.793412 3.518979 0.000000 36 H 7.816804 8.631731 8.543867 5.258334 5.204844 37 H 9.100115 8.215117 9.227620 5.649178 6.812148 38 H 10.996765 8.904051 10.812647 7.019709 8.936623 39 H 9.407966 7.081491 9.301300 4.984610 8.066304 40 H 7.091859 6.215542 7.405854 2.731441 5.606533 41 H 3.368347 5.172744 3.972910 3.164636 4.516621 42 H 3.389504 7.965453 4.643155 6.927118 6.047180 43 H 2.133472 8.032157 4.069543 6.551264 4.550167 44 H 2.775152 5.156292 2.734570 3.611937 2.594814 45 H 4.087934 4.572722 3.812839 2.518259 3.038798 46 H 4.258855 7.272848 6.122119 2.676337 3.059560 47 H 4.440086 8.507080 6.783105 3.933802 2.523654 48 H 3.086961 7.800603 5.644917 3.769874 2.476785 36 37 38 39 40 36 H 0.000000 37 H 2.313680 0.000000 38 H 4.718800 2.461855 0.000000 39 H 6.299307 4.955672 4.297979 0.000000 40 H 4.754548 4.294941 4.956055 2.478380 0.000000 41 H 8.218184 8.812422 10.093385 7.336010 5.439559 42 H 11.075728 12.220238 13.896774 11.572441 9.489792 43 H 9.680615 11.114211 13.085563 11.515913 9.207572 44 H 6.009810 7.058576 8.999918 8.226132 6.039633 45 H 4.786924 5.462629 7.270631 6.585877 4.512264 46 H 5.816234 6.879750 8.452528 6.364767 4.026361 47 H 5.399182 6.987069 8.883129 7.543722 5.151923 48 H 6.713377 8.115236 9.923411 8.071500 5.684114 41 42 43 44 45 41 H 0.000000 42 H 4.288378 0.000000 43 H 4.953656 2.529258 0.000000 44 H 4.433280 5.925549 4.483927 0.000000 45 H 4.548277 7.165827 6.054840 1.776251 0.000000 46 H 3.505804 6.443052 6.090435 4.754884 4.373833 47 H 4.904124 6.914536 6.016804 4.936846 4.823152 48 H 3.546387 5.176277 4.590444 4.427806 4.729044 46 47 48 46 H 0.000000 47 H 1.778302 0.000000 48 H 1.773249 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340545 0.0735361 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5097261056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4723106672 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000043 0.000026 -0.000036 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001850 0.000000162 0.000000844 2 9 -0.000001409 0.000001199 -0.000000105 3 9 0.000000851 0.000000585 0.000000357 4 8 -0.000001625 0.000000762 0.000001181 5 7 -0.000000786 0.000002073 -0.000000532 6 7 0.000002452 -0.000000582 0.000000747 7 7 -0.000001957 0.000002547 0.000001012 8 7 0.000001479 -0.000000977 0.000001407 9 7 0.000001074 0.000000024 0.000001077 10 6 -0.000002953 -0.000001308 0.000001111 11 6 0.000000884 -0.000002083 0.000001011 12 6 0.000000609 0.000000109 0.000000336 13 6 0.000003598 -0.000001819 -0.000000094 14 6 0.000000338 0.000000034 -0.000002271 15 6 0.000001614 -0.000000113 -0.000000616 16 6 0.000000232 -0.000002009 -0.000000121 17 6 -0.000000512 -0.000001730 -0.000000147 18 6 0.000000522 0.000000516 -0.000001876 19 6 -0.000000509 -0.000000556 0.000001178 20 6 0.000000393 -0.000000429 0.000000433 21 6 -0.000000191 -0.000000816 -0.000001274 22 6 -0.000003520 0.000001637 0.000000849 23 6 0.000000219 0.000000025 0.000000464 24 6 -0.000000192 0.000000427 -0.000004464 25 6 -0.000000190 0.000000682 0.000000136 26 6 -0.000000435 0.000001257 -0.000001328 27 6 -0.000000459 0.000001123 0.000000708 28 6 0.000000864 0.000000126 0.000000793 29 6 0.000000874 0.000000205 -0.000000206 30 6 -0.000000513 0.000000292 0.000001107 31 6 0.000002697 -0.000002283 -0.000002041 32 1 -0.000001754 0.000000833 0.000000328 33 1 -0.000000823 0.000000481 -0.000000249 34 1 0.000000326 0.000000618 -0.000000549 35 1 0.000000268 -0.000000408 -0.000000592 36 1 -0.000000190 -0.000000787 -0.000001266 37 1 0.000000244 -0.000001223 -0.000000058 38 1 -0.000000188 -0.000000651 0.000000008 39 1 0.000000540 0.000000298 0.000000579 40 1 0.000000226 0.000000025 0.000001210 41 1 0.000000371 0.000000696 0.000000529 42 1 0.000000260 0.000000827 -0.000000218 43 1 -0.000000290 0.000000374 -0.000000374 44 1 -0.000000857 0.000000048 0.000000005 45 1 -0.000001193 0.000000294 0.000001818 46 1 -0.000000202 0.000000332 -0.000000404 47 1 0.000000927 -0.000000128 -0.000000390 48 1 0.000000734 -0.000000713 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004464 RMS 0.000001145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003009 RMS 0.000000659 Search for a local minimum. Step number 191 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 DE= 3.83D-10 DEPred=-1.04D-11 R=-3.68D+01 Trust test=-3.68D+01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 1 Eigenvalues --- 0.00001 0.00047 0.00225 0.00288 0.00301 Eigenvalues --- 0.00404 0.00566 0.00641 0.00833 0.01155 Eigenvalues --- 0.01295 0.01520 0.01614 0.01752 0.01880 Eigenvalues --- 0.01998 0.02008 0.02052 0.02058 0.02098 Eigenvalues --- 0.02138 0.02163 0.02183 0.02192 0.02237 Eigenvalues --- 0.02240 0.02265 0.02338 0.02366 0.02441 Eigenvalues --- 0.02672 0.02806 0.03334 0.03780 0.04233 Eigenvalues --- 0.04475 0.04595 0.04813 0.04977 0.05196 Eigenvalues --- 0.05412 0.05501 0.05584 0.06327 0.06542 Eigenvalues --- 0.06996 0.07440 0.07833 0.08957 0.09868 Eigenvalues --- 0.10072 0.11564 0.11961 0.12943 0.13698 Eigenvalues --- 0.13933 0.14394 0.14642 0.15053 0.15219 Eigenvalues --- 0.15507 0.15665 0.15726 0.15972 0.16157 Eigenvalues --- 0.16593 0.17152 0.17925 0.18898 0.19360 Eigenvalues --- 0.19734 0.20325 0.20539 0.21418 0.21667 Eigenvalues --- 0.21935 0.22222 0.22347 0.22913 0.23066 Eigenvalues --- 0.23539 0.23750 0.24788 0.24857 0.25634 Eigenvalues --- 0.25828 0.26892 0.27565 0.28217 0.28619 Eigenvalues --- 0.29499 0.30880 0.31849 0.32693 0.33133 Eigenvalues --- 0.33613 0.33738 0.33912 0.34103 0.34328 Eigenvalues --- 0.34597 0.34645 0.35290 0.35367 0.35443 Eigenvalues --- 0.35510 0.35888 0.36062 0.36113 0.36520 Eigenvalues --- 0.36948 0.37350 0.38205 0.38781 0.39182 Eigenvalues --- 0.40566 0.41144 0.42738 0.43244 0.43733 Eigenvalues --- 0.44566 0.45717 0.46030 0.46333 0.46894 Eigenvalues --- 0.47039 0.47800 0.48303 0.49206 0.49928 Eigenvalues --- 0.51012 0.51827 0.52503 0.54293 0.55297 Eigenvalues --- 0.57543 0.62596 1.21659 Eigenvalue 1 is 1.09D-05 Eigenvector: D76 D75 D106 D49 D74 1 0.26360 0.23201 -0.21947 0.21399 0.21124 D101 D53 D16 D73 D13 1 0.20551 0.18971 -0.18434 0.17965 -0.17381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.02393053D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98379. Iteration 1 RMS(Cart)= 0.00012791 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 3.28327 0.00000 0.00001 0.00005 0.00005 3.28332 R2 3.24201 -0.00000 -0.00000 0.00002 0.00002 3.24203 R3 2.56031 0.00000 0.00001 0.00000 0.00001 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 -0.00001 -0.00002 2.64239 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00001 0.00001 2.54706 R8 2.54725 -0.00000 -0.00000 -0.00001 -0.00002 2.54723 R9 2.71968 -0.00000 -0.00000 0.00001 0.00001 2.71969 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00001 2.49545 R11 2.56541 0.00000 0.00000 0.00002 0.00002 2.56542 R12 2.48961 -0.00000 -0.00000 0.00001 0.00001 2.48962 R13 2.46128 0.00000 0.00000 -0.00001 -0.00001 2.46127 R14 2.60128 -0.00000 -0.00000 -0.00003 -0.00003 2.60125 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 0.00000 0.00000 2.04342 R17 2.04370 0.00000 0.00000 -0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95279 R22 2.87474 0.00000 0.00001 0.00000 0.00001 2.87475 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83682 0.00000 0.00001 0.00002 0.00002 2.83685 R25 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00001 0.00000 2.06576 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00002 -0.00001 2.77409 R32 2.70175 0.00000 0.00000 0.00000 0.00001 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00001 -0.00001 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64594 0.00000 0.00001 -0.00000 0.00001 2.64595 R40 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00001 -0.00001 2.04909 R43 2.63422 -0.00000 -0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 0.00000 -0.00000 0.00001 0.00001 2.63653 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00001 0.00001 2.62817 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00002 -0.00002 1.56254 A2 1.86338 0.00000 -0.00000 -0.00002 -0.00002 1.86335 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00001 0.00001 2.10023 A5 2.26391 -0.00000 -0.00001 -0.00001 -0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00000 -0.00001 1.78416 A8 1.96240 -0.00000 -0.00000 0.00002 0.00002 1.96242 A9 2.01404 0.00000 0.00000 -0.00001 -0.00000 2.01404 A10 2.12029 -0.00000 -0.00000 0.00001 0.00001 2.12030 A11 2.14883 -0.00000 -0.00000 -0.00001 -0.00001 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00001 1.92745 A13 2.14417 0.00000 -0.00000 -0.00000 -0.00001 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95210 -0.00000 -0.00000 -0.00001 -0.00001 1.95208 A16 1.91236 0.00000 -0.00001 0.00002 0.00001 1.91237 A17 1.85489 0.00000 0.00001 -0.00002 -0.00001 1.85488 A18 1.92671 0.00000 -0.00000 0.00002 0.00002 1.92673 A19 1.91588 0.00000 0.00001 -0.00002 -0.00001 1.91588 A20 1.90000 -0.00000 -0.00001 0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00002 -0.00002 1.92007 A22 1.92681 0.00000 -0.00000 0.00000 0.00000 1.92682 A23 1.86847 0.00000 0.00000 0.00002 0.00003 1.86850 A24 1.91610 -0.00000 -0.00000 0.00002 0.00001 1.91612 A25 1.90543 0.00000 0.00000 -0.00001 -0.00001 1.90542 A26 1.92635 -0.00000 -0.00001 -0.00001 -0.00002 1.92633 A27 1.93709 0.00000 0.00000 0.00000 0.00001 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00001 1.92198 A29 1.88710 -0.00000 -0.00000 -0.00002 -0.00002 1.88708 A30 1.91514 -0.00000 -0.00001 0.00001 0.00000 1.91514 A31 1.90900 -0.00000 0.00000 0.00001 0.00001 1.90902 A32 1.89275 0.00000 0.00000 -0.00001 -0.00001 1.89274 A33 1.91514 0.00000 0.00000 -0.00001 -0.00001 1.91513 A34 1.93202 -0.00000 -0.00001 0.00001 0.00000 1.93202 A35 1.92706 0.00000 0.00001 -0.00001 0.00000 1.92706 A36 1.90126 0.00000 -0.00000 0.00001 0.00000 1.90127 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00001 0.00001 1.89408 A39 1.98236 0.00000 -0.00000 -0.00001 -0.00001 1.98236 A40 2.14003 0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 -0.00000 0.00000 0.00001 0.00001 2.16074 A42 1.92787 0.00000 0.00000 0.00001 0.00001 1.92788 A43 2.11160 -0.00000 -0.00000 -0.00001 -0.00002 2.11159 A44 2.24339 0.00000 0.00000 0.00000 0.00001 2.24340 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 0.00001 0.00001 2.11809 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00001 2.09056 A50 2.07454 0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09635 0.00000 0.00001 0.00001 0.00002 2.09637 A53 2.07785 -0.00000 -0.00001 -0.00001 -0.00002 2.07783 A54 2.09212 -0.00000 -0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00001 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A60 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00001 -0.00000 0.00000 2.10127 A63 2.10751 0.00000 0.00000 0.00001 0.00001 2.10752 A64 2.07927 -0.00000 0.00000 0.00001 0.00001 2.07928 A65 2.09639 -0.00000 -0.00000 -0.00001 -0.00002 2.09637 A66 2.09859 -0.00000 -0.00001 -0.00000 -0.00001 2.09858 A67 2.13778 0.00000 0.00001 0.00000 0.00001 2.13779 A68 2.04631 -0.00000 -0.00000 0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07585 A74 2.13375 -0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 0.00000 2.09427 A77 2.12333 -0.00000 -0.00000 0.00000 -0.00000 2.12333 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 0.00000 0.00000 0.00000 0.00001 2.12377 A80 2.07824 0.00000 -0.00000 -0.00000 -0.00000 2.07823 A81 2.08444 0.00000 0.00000 0.00001 0.00001 2.08445 A82 2.05300 -0.00000 -0.00001 -0.00001 -0.00001 2.05298 A83 2.14572 0.00000 0.00000 -0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00001 3.13964 A85 3.14458 -0.00000 -0.00001 0.00008 0.00007 3.14465 D1 -0.00054 -0.00000 -0.00001 -0.00000 -0.00001 -0.00055 D2 3.13028 -0.00000 -0.00001 -0.00003 -0.00004 3.13024 D3 0.00784 0.00000 0.00001 -0.00000 0.00001 0.00784 D4 -3.10852 0.00000 -0.00000 0.00000 -0.00000 -3.10852 D5 1.17173 -0.00000 -0.00004 0.00007 0.00003 1.17177 D6 -0.94566 -0.00000 -0.00004 0.00006 0.00002 -0.94563 D7 -3.04302 0.00000 -0.00003 0.00006 0.00003 -3.04299 D8 0.00974 0.00000 0.00001 -0.00002 -0.00001 0.00972 D9 3.06964 0.00000 0.00002 0.00002 0.00004 3.06968 D10 -0.01213 -0.00000 -0.00002 0.00003 0.00001 -0.01212 D11 3.13151 -0.00000 -0.00001 -0.00001 -0.00002 3.13149 D12 -3.06204 -0.00000 -0.00003 -0.00003 -0.00005 -3.06210 D13 0.08160 0.00000 -0.00002 -0.00006 -0.00008 0.08152 D14 -1.59793 0.00000 0.00007 -0.00005 0.00002 -1.59790 D15 2.54289 0.00000 0.00008 -0.00008 0.00000 2.54290 D16 0.49271 0.00000 0.00008 -0.00008 0.00000 0.49271 D17 1.44366 0.00000 0.00008 0.00001 0.00009 1.44376 D18 -0.69870 0.00000 0.00009 -0.00002 0.00007 -0.69863 D19 -2.74889 0.00000 0.00010 -0.00002 0.00007 -2.74882 D20 -0.00461 -0.00000 -0.00000 0.00001 0.00001 -0.00460 D21 3.12965 -0.00000 -0.00000 -0.00000 -0.00001 3.12964 D22 -0.00233 -0.00000 -0.00001 0.00000 -0.00001 -0.00233 D23 -3.13645 -0.00000 -0.00000 0.00002 0.00001 -3.13644 D24 0.00852 0.00000 0.00001 -0.00002 -0.00000 0.00852 D25 -3.13522 0.00000 0.00000 0.00002 0.00002 -3.13520 D26 -0.00699 0.00000 0.00001 0.00001 0.00002 -0.00697 D27 -3.13765 0.00000 0.00000 0.00004 0.00004 -3.13761 D28 0.01338 0.00000 0.00000 -0.00001 -0.00001 0.01337 D29 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D30 0.88565 0.00000 0.00002 -0.00006 -0.00004 0.88561 D31 3.00944 0.00000 0.00002 -0.00006 -0.00004 3.00939 D32 -1.15990 -0.00000 0.00001 -0.00007 -0.00006 -1.15996 D33 3.01983 0.00000 0.00000 -0.00003 -0.00003 3.01980 D34 -1.13957 -0.00000 0.00000 -0.00003 -0.00003 -1.13960 D35 0.97428 -0.00000 -0.00000 -0.00004 -0.00005 0.97423 D36 -1.16879 0.00000 0.00000 -0.00003 -0.00002 -1.16882 D37 0.95499 0.00000 0.00000 -0.00002 -0.00002 0.95497 D38 3.06884 -0.00000 -0.00001 -0.00003 -0.00004 3.06880 D39 -1.01891 -0.00000 0.00001 -0.00003 -0.00002 -1.01893 D40 1.10531 -0.00000 0.00001 -0.00001 -0.00001 1.10530 D41 -3.11270 -0.00000 0.00001 -0.00003 -0.00002 -3.11273 D42 -3.13867 0.00000 0.00001 -0.00002 -0.00000 -3.13867 D43 -1.01445 0.00000 0.00001 -0.00000 0.00001 -1.01444 D44 1.05073 0.00000 0.00001 -0.00002 -0.00001 1.05071 D45 1.04331 0.00000 0.00001 -0.00001 0.00001 1.04332 D46 -3.11565 -0.00000 0.00001 0.00001 0.00002 -3.11564 D47 -1.05048 -0.00000 0.00001 -0.00001 -0.00000 -1.05048 D48 -0.03801 0.00000 0.00001 0.00001 0.00003 -0.03798 D49 3.13869 0.00000 -0.00001 0.00010 0.00009 3.13878 D50 2.03992 0.00000 0.00002 -0.00000 0.00001 2.03993 D51 -1.06657 0.00000 -0.00000 0.00008 0.00008 -1.06649 D52 -2.13567 0.00000 0.00001 0.00000 0.00002 -2.13565 D53 1.04103 0.00000 -0.00001 0.00009 0.00008 1.04111 D54 0.99648 0.00000 0.00001 -0.00004 -0.00003 0.99645 D55 3.09549 -0.00000 0.00001 -0.00004 -0.00003 3.09545 D56 -1.08991 -0.00000 0.00001 -0.00003 -0.00002 -1.08993 D57 -1.13174 0.00000 0.00001 -0.00005 -0.00004 -1.13178 D58 0.96727 -0.00000 0.00001 -0.00005 -0.00004 0.96723 D59 3.06506 -0.00000 0.00001 -0.00004 -0.00003 3.06503 D60 3.07718 0.00000 0.00001 -0.00006 -0.00004 3.07713 D61 -1.10700 -0.00000 0.00001 -0.00005 -0.00005 -1.10705 D62 0.99079 -0.00000 0.00001 -0.00004 -0.00003 0.99076 D63 2.36180 -0.00000 0.00003 0.00001 0.00004 2.36184 D64 -0.79168 0.00000 0.00003 -0.00002 0.00001 -0.79166 D65 -1.78416 0.00000 0.00003 0.00002 0.00005 -1.78411 D66 1.34554 0.00000 0.00003 -0.00001 0.00003 1.34557 D67 0.30010 -0.00000 0.00003 0.00004 0.00007 0.30017 D68 -2.85338 0.00000 0.00003 0.00001 0.00004 -2.85334 D69 -0.01350 -0.00000 -0.00001 0.00001 -0.00000 -0.01350 D70 -3.14138 -0.00000 -0.00001 -0.00001 -0.00002 -3.14140 D71 3.10043 -0.00000 0.00001 0.00000 0.00001 3.10044 D72 -0.02745 0.00000 0.00000 -0.00002 -0.00002 -0.02746 D73 2.87451 0.00000 0.00007 0.00006 0.00013 2.87464 D74 -0.26750 0.00000 0.00007 0.00007 0.00014 -0.26736 D75 -0.28147 0.00000 0.00007 0.00008 0.00015 -0.28132 D76 2.85970 0.00000 0.00007 0.00010 0.00017 2.85987 D77 3.12868 0.00000 0.00001 0.00000 0.00001 3.12869 D78 -0.03516 0.00000 0.00001 0.00003 0.00004 -0.03512 D79 -0.01250 0.00000 0.00001 -0.00001 -0.00001 -0.01250 D80 3.10685 0.00000 0.00001 0.00001 0.00002 3.10687 D81 -3.13190 0.00000 0.00000 -0.00002 -0.00002 -3.13192 D82 0.00364 0.00000 -0.00000 -0.00000 -0.00001 0.00364 D83 0.00929 0.00000 0.00000 -0.00001 -0.00000 0.00928 D84 -3.13836 -0.00000 -0.00000 0.00001 0.00001 -3.13835 D85 0.00648 -0.00000 -0.00001 0.00002 0.00001 0.00650 D86 3.13770 -0.00000 -0.00000 0.00001 0.00001 3.13771 D87 -3.11309 -0.00000 -0.00001 -0.00000 -0.00001 -3.11311 D88 0.01812 -0.00000 -0.00000 -0.00002 -0.00002 0.01810 D89 3.14127 0.00000 0.00000 -0.00001 -0.00001 3.14126 D90 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D91 0.00997 -0.00000 -0.00000 0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 -0.00000 -0.00000 -0.00001 -3.12844 D93 3.13876 0.00000 0.00000 -0.00001 -0.00001 3.13876 D94 -0.00093 -0.00000 -0.00000 -0.00001 -0.00001 -0.00094 D95 -0.00603 0.00000 0.00000 -0.00000 0.00000 -0.00603 D96 3.13746 -0.00000 -0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 -0.00000 -0.00001 0.00001 0.00001 -0.00012 D98 -3.13561 -0.00000 -0.00000 -0.00000 -0.00001 -3.13561 D99 3.13955 -0.00000 -0.00000 0.00001 0.00001 3.13956 D100 0.00407 0.00000 0.00000 -0.00001 -0.00000 0.00407 D101 -3.10971 -0.00000 -0.00002 0.00009 0.00006 -3.10965 D102 0.01956 -0.00000 -0.00002 0.00005 0.00004 0.01959 D103 -0.00143 -0.00000 -0.00001 0.00001 0.00000 -0.00142 D104 3.12784 0.00000 0.00000 -0.00003 -0.00002 3.12782 D105 -0.02522 0.00000 0.00003 -0.00007 -0.00004 -0.02527 D106 3.10740 0.00000 0.00002 -0.00010 -0.00008 3.10732 D107 -3.13270 0.00000 0.00001 0.00001 0.00002 -3.13268 D108 -0.00008 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 D109 -3.14121 0.00000 0.00001 -0.00000 0.00000 -3.14121 D110 0.00205 0.00000 0.00001 0.00000 0.00001 0.00206 D111 0.01284 0.00000 0.00000 0.00003 0.00003 0.01288 D112 -3.12708 -0.00000 -0.00000 0.00004 0.00004 -3.12704 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D114 -0.00159 -0.00000 -0.00000 -0.00001 -0.00002 -0.00161 D115 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00109 D116 3.13833 -0.00000 -0.00000 -0.00002 -0.00002 3.13831 D117 -0.00045 -0.00000 -0.00001 0.00001 0.00000 -0.00045 D118 3.14121 -0.00000 -0.00001 -0.00000 -0.00001 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13381 -0.00000 -0.00001 -0.00002 -0.00002 3.13378 D122 0.00103 0.00000 0.00001 0.00001 0.00001 0.00104 D123 -0.00785 -0.00000 -0.00001 -0.00000 -0.00001 -0.00786 D124 -3.14063 0.00000 0.00000 0.00002 0.00002 -3.14061 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000846 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-4.045035D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989627 7.932649 6.655212 2 9 0 -2.048462 10.786357 2.831784 3 9 0 2.369552 9.510056 -0.033327 4 8 0 1.063250 8.401877 4.432484 5 7 0 1.116189 11.122796 5.115012 6 7 0 2.082042 10.826787 6.007313 7 7 0 2.796677 12.409168 4.554786 8 7 0 -0.504034 7.371632 6.474202 9 7 0 3.790360 4.335422 11.992542 10 6 0 3.063930 11.625369 5.630525 11 6 0 1.562676 12.059067 4.254212 12 6 0 -0.124551 10.393519 5.118152 13 6 0 -0.076270 9.167860 4.167935 14 6 0 -1.366555 8.305708 4.350768 15 6 0 -1.345558 7.084215 3.427083 16 6 0 -1.491319 7.859255 5.778599 17 6 0 -2.204470 7.262007 8.025277 18 6 0 -0.879887 7.033815 7.754604 19 6 0 3.001895 4.798069 11.275757 20 6 0 0.115758 6.469316 8.673849 21 6 0 -0.119605 6.404894 10.053563 22 6 0 0.820852 5.856361 10.908796 23 6 0 2.028352 5.364798 10.395357 24 6 0 2.278153 5.434572 9.019414 25 6 0 1.329016 5.981930 8.171437 26 6 0 0.036562 9.653958 2.730860 27 6 0 1.163708 9.344208 1.971429 28 6 0 1.277930 9.821955 0.674963 29 6 0 0.301324 10.612618 0.089023 30 6 0 -0.827794 10.929898 0.836457 31 6 0 -0.939421 10.449657 2.130131 32 1 0 4.007941 11.647139 6.157443 33 1 0 0.960357 12.445363 3.443294 34 1 0 0.944254 8.018631 5.319624 35 1 0 -2.230679 8.930520 4.106715 36 1 0 -2.751831 7.052532 8.932911 37 1 0 -1.038957 6.805982 10.468507 38 1 0 0.634257 5.812623 11.976560 39 1 0 3.215114 5.057097 8.623793 40 1 0 1.517028 6.032394 7.104722 41 1 0 1.949401 8.739716 2.406761 42 1 0 0.429841 10.968861 -0.926713 43 1 0 -1.624388 11.544507 0.431948 44 1 0 -0.941855 11.060950 4.837081 45 1 0 -0.279930 10.058445 6.145479 46 1 0 -0.449770 6.490516 3.621302 47 1 0 -2.227571 6.459867 3.592090 48 1 0 -1.333246 7.398075 2.380250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862925 0.000000 3 F 8.714676 5.418178 0.000000 4 O 4.646128 4.234470 4.783091 0.000000 5 N 5.422820 3.916802 5.538704 2.805717 0.000000 6 N 5.875171 5.210248 6.189166 3.065650 1.347848 7 N 7.611329 5.392368 5.444086 4.367850 2.189212 8 N 2.554540 5.226166 7.428209 2.772435 4.306246 9 N 9.348548 12.634314 13.168792 9.007090 10.025969 10 C 7.164615 5.888416 6.085715 3.978558 2.076542 11 C 6.596635 4.084534 5.052870 3.695436 1.347936 12 C 4.077633 3.013841 5.791269 2.418191 1.439198 13 C 4.024915 2.879995 4.873371 1.398293 2.478042 14 C 2.843237 2.987629 5.884662 2.433080 3.831980 15 C 3.720702 3.815011 5.626828 2.923940 5.021897 16 C 1.737459 4.190710 7.170074 2.938076 4.229674 17 C 1.715608 6.278356 9.535015 4.988533 5.865331 18 C 2.543141 6.299309 8.794458 4.084588 5.260374 19 C 8.189833 11.518090 12.267766 7.973467 9.028446 20 C 3.982418 7.579605 9.494241 4.756229 5.943152 21 C 4.703175 8.664399 10.843583 6.081416 6.940827 22 C 6.076486 9.888172 11.639502 6.962831 7.835208 23 C 6.764810 10.159791 11.227512 6.761000 7.865661 24 C 6.291212 9.254619 9.928245 5.596500 6.996457 25 C 4.975431 7.937365 8.991582 4.461675 5.984608 26 C 5.246071 2.374834 3.619984 2.348897 3.001210 27 C 6.417205 3.624643 2.345338 2.637209 3.612167 28 C 7.585835 4.080053 1.338131 4.022645 4.629512 29 C 7.818403 3.615856 2.346951 4.932905 5.117114 30 C 6.893108 2.343494 3.604926 4.785221 4.703436 31 C 5.569114 1.354863 4.063583 3.674904 3.686213 32 H 7.937957 6.962828 6.751079 4.709396 3.118305 33 H 6.803189 3.489877 4.763271 4.163996 2.137313 34 H 4.155310 4.775563 5.736716 0.973681 3.115649 35 H 2.840174 2.258933 6.215942 3.351948 4.126047 36 H 2.453378 7.187484 10.614208 6.052224 6.790065 37 H 4.428962 8.670757 11.367430 6.587847 7.206903 38 H 6.778185 10.749974 12.685411 7.987575 8.689709 39 H 7.116383 9.699331 9.771876 5.777988 7.315035 40 H 4.911513 7.319213 7.985780 3.600169 5.480128 41 H 6.564655 4.511352 2.593064 2.236728 3.702424 42 H 8.854205 4.505729 2.586258 5.975919 6.082534 43 H 7.323824 2.552222 4.506332 5.753591 5.442397 44 H 4.157552 2.306772 6.090284 3.354820 2.077647 45 H 3.481564 3.825982 6.745230 2.735453 2.035646 46 H 4.211322 4.651172 5.515661 2.569153 5.112868 47 H 3.483179 4.396437 6.601579 3.912438 5.936576 48 H 4.615698 3.492259 4.898626 3.310963 5.229933 6 7 8 9 10 6 N 0.000000 7 N 2.263729 0.000000 8 N 4.340953 6.321046 0.000000 9 N 8.993283 11.022386 7.623153 0.000000 10 C 1.320533 1.357563 5.615731 9.702902 0.000000 11 C 2.204908 1.317450 5.583162 11.157913 2.082329 12 C 2.418136 3.593578 3.333868 9.964151 3.456355 13 C 3.285371 4.348513 2.954368 9.976361 4.247279 14 C 4.581790 5.849146 2.474957 10.037612 5.682176 15 C 5.693231 6.839954 3.174225 10.358601 6.702300 16 C 4.650534 6.370741 1.302449 8.884066 5.912346 17 C 5.929082 7.971766 2.304199 7.761576 7.247744 18 C 5.119833 7.256059 1.376522 6.859494 6.414653 19 C 8.059037 10.155905 6.478403 1.161679 8.859150 20 C 5.473960 7.709465 2.456983 5.391653 6.673711 21 C 6.385337 8.648270 3.727492 4.830132 7.546624 22 C 7.093678 9.338983 4.870009 3.507954 8.134679 23 C 7.006507 9.182905 5.080927 2.591387 7.935414 24 C 6.179579 8.297395 4.239207 3.512035 7.101266 25 C 5.359395 7.519547 2.858662 4.834258 6.427641 26 C 4.036664 4.305361 4.417450 11.320626 4.632437 27 C 4.396560 4.328315 5.191087 11.506952 4.712062 28 C 5.485457 4.904416 6.542985 12.825831 5.567737 29 C 6.184090 5.421939 7.205768 13.902170 6.274225 30 C 5.934267 5.399167 6.674597 13.757641 6.213878 31 C 4.929909 4.865909 5.341793 12.530836 5.446272 32 H 2.098715 2.148571 6.224003 9.357186 1.081329 33 H 3.232980 2.146811 6.088809 12.118981 3.143467 34 H 3.106963 4.826310 1.961937 8.135981 4.195027 35 H 5.080124 6.129932 3.319101 10.934080 6.133277 36 H 6.794884 8.868341 3.346590 7.716494 8.101831 37 H 6.768291 9.004437 4.069468 5.634594 7.966571 38 H 7.929050 10.162343 5.831137 3.484733 8.942231 39 H 6.435770 8.413374 4.879536 3.492877 7.219745 40 H 4.950732 6.985909 2.505156 5.651419 5.987281 41 H 4.163824 4.335525 4.943185 10.708601 4.467866 42 H 7.129563 6.141925 8.281650 14.906468 7.096957 43 H 6.733308 6.106656 7.428116 14.660754 7.000861 44 H 3.250881 3.984220 4.059916 10.900790 4.122431 45 H 2.487640 4.185895 2.716108 9.138293 3.728516 46 H 5.559349 6.814782 2.986361 9.628125 6.538332 47 H 6.593637 7.846276 3.479722 10.549709 7.670568 48 H 6.047796 6.848061 4.177168 11.314916 6.911545 11 12 13 14 15 11 C 0.000000 12 C 2.523327 0.000000 13 C 3.324555 1.551606 0.000000 14 C 4.762082 2.547627 1.562552 0.000000 15 C 5.821609 3.911786 2.549810 1.531562 0.000000 16 C 5.411937 2.954105 2.511782 1.501195 2.480234 17 C 7.171060 4.752242 4.800062 3.910681 4.681103 18 C 6.593331 4.336937 4.250193 3.666150 4.352795 19 C 10.202723 8.888185 8.893331 8.907433 9.258969 20 C 7.271319 5.300952 5.255690 4.925304 5.481067 21 C 8.272377 6.345663 6.502037 6.139206 6.773085 22 C 9.127286 7.416949 7.563733 7.334287 7.885238 23 C 9.096359 7.600784 7.594307 7.530697 7.930731 24 C 8.191642 6.751591 6.558781 6.582064 6.864894 25 C 7.234006 5.558554 5.305941 5.221451 5.556732 26 C 3.230198 2.504410 1.521251 2.531919 2.999760 27 C 3.569417 3.558445 2.528494 3.625185 3.677352 28 C 4.230458 4.694206 3.802966 4.775337 4.685304 29 C 4.586068 5.051882 4.343664 5.125048 5.128791 30 C 4.320928 4.372089 3.842955 4.418938 4.665694 31 C 3.655464 3.097650 2.557474 3.116117 3.629495 32 H 3.125906 4.441754 5.175495 6.581370 7.545535 33 H 1.081481 2.862209 3.513079 4.834746 5.836045 34 H 4.224059 2.612092 1.920569 2.522089 3.114175 35 H 4.919259 2.756655 2.168307 1.093921 2.157356 36 H 8.097567 5.711145 5.859884 4.948280 5.682671 37 H 8.542884 6.506370 6.797238 6.307394 7.053585 38 H 9.975705 8.282400 8.528605 8.268701 8.867365 39 H 8.417326 7.205572 6.898280 7.057188 7.205188 40 H 6.666954 5.065634 4.581972 4.589909 4.777631 41 H 3.818472 3.793150 2.718159 3.868216 3.826029 42 H 5.414227 6.097440 5.427264 6.178287 6.099022 43 H 5.003184 5.053196 4.690704 5.090525 5.379850 44 H 2.758379 1.091994 2.186500 2.829881 4.238572 45 H 3.312790 1.091704 2.178371 2.733830 4.167887 46 H 5.954769 4.192822 2.757985 2.160448 1.092078 47 H 6.793778 4.714358 3.506126 2.173493 1.093153 48 H 5.798530 4.234352 2.812107 2.169758 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431636 0.000000 18 C 2.227060 1.371078 0.000000 19 C 7.731662 6.613838 5.697835 0.000000 20 C 3.591254 2.536230 1.467986 4.229986 0.000000 21 C 4.719332 3.032367 2.501757 3.717447 1.401127 22 C 5.972993 4.409432 3.771981 2.451856 2.422366 23 C 6.318612 5.208978 4.268144 1.429711 2.800279 24 C 5.530904 4.941835 3.759062 2.453574 2.421995 25 C 4.147808 3.761048 2.481827 3.719793 1.400699 26 C 3.852802 6.226917 5.739601 10.265872 6.742947 27 C 4.873274 7.233897 6.554335 10.517454 7.367879 28 C 6.129276 8.526872 7.908932 11.856995 8.750600 29 C 6.570072 8.971606 8.541909 12.893606 9.534181 30 C 5.856097 8.187050 7.939958 12.698222 9.067072 31 C 4.508446 6.820132 6.580745 11.450629 7.731543 32 H 6.688307 7.830212 6.908295 8.609241 6.949189 33 H 5.700592 7.607751 7.159521 11.135370 7.986563 34 H 2.483561 4.219893 3.197886 7.076824 3.786503 35 H 2.118834 4.259079 4.327727 9.790412 5.694033 36 H 3.491329 1.080409 2.211997 6.608850 2.937741 37 H 4.827966 2.745132 2.728091 4.583870 2.160442 38 H 6.864511 5.076585 4.648533 2.669486 3.407050 39 H 6.172336 5.881474 4.629464 2.673101 3.406298 40 H 3.761140 4.026029 2.677759 4.596295 2.148631 41 H 4.897250 7.141848 6.286048 9.762347 6.913274 42 H 7.636866 10.040841 9.621083 13.913822 10.607326 43 H 6.495033 8.736987 8.632607 13.583266 9.834358 44 H 3.382191 5.117691 4.973288 9.809863 6.076384 45 H 2.537420 3.880407 3.478163 8.047465 4.408069 46 H 2.759022 4.803037 4.190985 8.565574 5.084142 47 H 2.698365 4.505232 4.412730 9.441803 5.596031 48 H 3.433139 5.713482 5.405728 10.231497 6.524691 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410880 1.401182 0.000000 24 C 2.785720 2.423097 1.400174 0.000000 25 C 2.412427 2.786958 2.411585 1.385470 0.000000 26 C 8.012664 9.050717 9.006033 7.897712 6.689850 27 C 8.695250 9.599956 9.356595 8.136420 7.054952 28 C 10.079065 10.984816 10.719861 9.480476 8.422916 29 C 10.824702 11.830442 11.693705 10.510561 9.371490 30 C 10.292339 11.397842 11.423680 10.334713 9.106928 31 C 8.933811 10.062896 10.147779 9.108571 7.848806 32 H 7.726417 8.140393 7.832400 7.055425 6.582355 33 H 9.019382 9.958319 9.980290 9.054330 8.016683 34 H 5.113328 5.994120 5.829336 4.705857 3.525483 35 H 6.797090 8.064155 8.390515 7.529000 6.155288 36 H 2.933242 4.254292 5.276110 5.284507 4.287113 37 H 1.085476 2.134133 3.389800 3.870899 3.400425 38 H 2.148722 1.084828 2.155053 3.404414 3.871733 39 H 3.870549 3.404783 2.154419 1.084849 2.148792 40 H 3.393079 3.871256 3.396382 2.145401 1.084332 41 H 8.258679 9.048312 8.672599 7.399948 6.420417 42 H 11.903704 12.898443 12.733815 11.531265 10.414141 43 H 11.011606 12.169574 12.280098 11.238580 9.978203 44 H 7.040359 8.189054 8.494864 7.714693 6.486234 45 H 5.352314 6.446582 6.739433 6.015272 4.828166 46 H 6.441299 7.424567 7.300421 6.139723 4.911870 47 H 6.796851 7.949295 8.099166 7.128017 5.817916 48 H 7.831926 8.930459 8.926168 7.808716 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393966 0.000000 28 C 2.407474 1.386402 0.000000 29 C 2.822841 2.428172 1.386446 0.000000 30 C 2.442109 2.787230 2.384888 1.390766 0.000000 31 C 1.395190 2.381251 2.725467 2.394186 1.384444 32 H 5.611247 5.560204 6.390762 7.185747 7.225763 33 H 3.025377 3.438736 3.827111 3.878713 3.505670 34 H 3.193728 3.607732 4.993615 5.873782 5.631555 35 H 2.748948 4.031432 4.988177 5.038089 4.081689 36 H 7.280658 8.309360 9.596998 10.010510 9.180874 37 H 8.314979 9.137541 10.506072 11.136449 10.479869 38 H 10.029758 10.623327 12.008961 12.824364 12.346092 39 H 8.121636 8.175668 9.467864 10.592274 10.558290 40 H 5.868404 6.119121 7.467244 8.466192 8.293062 41 H 2.144723 1.082700 2.149706 3.405264 3.869827 42 H 3.906595 3.402541 2.144765 1.084042 2.166087 43 H 3.408508 3.871019 3.383739 2.166652 1.084405 44 H 2.715343 3.948742 4.877067 4.928544 4.004394 45 H 3.453027 4.474027 5.692925 6.109469 5.407892 46 H 3.322163 3.670007 4.771199 5.480224 5.254176 47 H 4.008769 4.737799 5.665845 5.992672 5.434525 48 H 2.662388 3.192076 3.949866 4.272567 3.887487 31 32 33 34 35 31 C 0.000000 32 H 6.490731 0.000000 33 H 3.052278 4.158309 0.000000 34 H 4.430686 4.822260 4.807997 0.000000 35 H 2.807491 7.106749 4.793429 3.518933 0.000000 36 H 7.816847 8.631810 8.543937 5.258349 5.204864 37 H 9.100263 8.215428 9.227865 5.649304 6.812214 38 H 10.996850 8.904238 10.812780 7.019784 8.936644 39 H 9.407843 7.080968 9.300966 4.984478 8.066230 40 H 7.091749 6.215089 7.405546 2.731260 5.606468 41 H 3.368340 5.172843 3.972963 3.164658 4.516561 42 H 3.389506 7.965433 4.643110 6.927136 6.047198 43 H 2.133472 8.032120 4.069478 6.551267 4.550211 44 H 2.775115 5.156302 2.734530 3.611919 2.594847 45 H 4.087908 4.572738 3.812806 2.518234 3.038781 46 H 4.258890 7.272823 6.122119 2.676328 3.059556 47 H 4.440166 8.507081 6.783155 3.933776 2.523683 48 H 3.087039 7.800641 5.644980 3.769882 2.476783 36 37 38 39 40 36 H 0.000000 37 H 2.313607 0.000000 38 H 4.718767 2.461835 0.000000 39 H 6.299344 4.955672 4.297986 0.000000 40 H 4.754588 4.294944 4.956045 2.478362 0.000000 41 H 8.218200 8.812568 10.093490 7.335885 5.439428 42 H 11.075779 12.220392 13.896872 11.572333 9.489712 43 H 9.680668 11.114353 13.085642 11.515797 9.207485 44 H 6.009929 7.058834 9.000069 8.225924 6.039427 45 H 4.787022 5.462894 7.270781 6.585655 4.512016 46 H 5.816231 6.879744 8.452514 6.364824 4.026461 47 H 5.399118 6.986967 8.883036 7.543780 5.152023 48 H 6.713356 8.115237 9.923401 8.071529 5.684169 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953656 2.529266 0.000000 44 H 4.433277 5.925483 4.483845 0.000000 45 H 4.548294 7.165789 6.054781 1.776251 0.000000 46 H 3.505714 6.443115 6.090527 4.754906 4.373834 47 H 4.904061 6.914655 6.016966 4.936905 4.823159 48 H 3.546333 5.176389 4.590593 4.427850 4.729058 46 47 48 46 H 0.000000 47 H 1.778305 0.000000 48 H 1.773246 1.774431 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340534 0.0735365 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5053188190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4679034705 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000084 -0.000012 0.000023 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000124 -0.000047 0.000069 Rot= 1.000000 0.000002 -0.000002 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000012398 -0.000004133 -0.000000988 2 9 0.000000609 -0.000002125 0.000000219 3 9 0.000001467 0.000000736 0.000000441 4 8 0.000000769 -0.000003203 -0.000001640 5 7 -0.000003611 0.000000073 0.000005031 6 7 -0.000001676 -0.000002634 -0.000000217 7 7 -0.000003051 -0.000002807 0.000004785 8 7 0.000007751 0.000000357 -0.000010530 9 7 0.000003918 0.000001097 0.000003514 10 6 -0.000005280 0.000006219 -0.000005886 11 6 0.000007654 0.000001974 -0.000002856 12 6 0.000002626 -0.000003306 0.000002981 13 6 -0.000005655 0.000002472 -0.000002405 14 6 0.000000540 0.000003384 0.000006908 15 6 0.000000967 0.000000138 0.000001385 16 6 -0.000011238 0.000001869 -0.000003477 17 6 -0.000006358 0.000000669 -0.000003446 18 6 -0.000006784 0.000001397 0.000006351 19 6 -0.000006396 -0.000002157 -0.000004328 20 6 0.000002931 -0.000000487 0.000000269 21 6 -0.000000306 -0.000003714 0.000003813 22 6 0.000001944 0.000000434 0.000000088 23 6 -0.000000877 0.000002027 0.000001755 24 6 -0.000000044 -0.000000173 0.000000522 25 6 0.000003716 -0.000000985 0.000001750 26 6 0.000000181 0.000005457 0.000002298 27 6 -0.000000389 0.000002638 -0.000001640 28 6 -0.000000753 0.000000734 -0.000001160 29 6 -0.000000575 0.000000056 0.000001552 30 6 0.000002499 -0.000001520 0.000000190 31 6 0.000001616 -0.000000741 -0.000000021 32 1 -0.000002435 -0.000000238 0.000000386 33 1 -0.000000616 0.000001316 0.000000213 34 1 0.000002952 -0.000001117 0.000001356 35 1 -0.000002343 -0.000000593 -0.000001505 36 1 0.000000177 -0.000000576 -0.000000792 37 1 -0.000001009 0.000000177 -0.000001224 38 1 -0.000000179 -0.000000452 -0.000001073 39 1 -0.000000090 0.000000461 0.000000700 40 1 -0.000000549 0.000000417 -0.000002583 41 1 0.000002722 -0.000001572 0.000001261 42 1 0.000000289 0.000000056 0.000000323 43 1 0.000000402 -0.000000357 -0.000000375 44 1 0.000000732 -0.000000290 -0.000000342 45 1 -0.000001721 0.000000105 0.000001011 46 1 0.000000333 -0.000001352 -0.000000544 47 1 0.000002433 0.000000849 -0.000001141 48 1 0.000000308 -0.000000577 -0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012398 RMS 0.000003041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010471 RMS 0.000001817 Search for a local minimum. Step number 192 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 DE= 1.99D-09 DEPred=-4.05D-10 R=-4.93D+00 Trust test=-4.93D+00 RLast= 4.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00038 0.00088 0.00200 0.00261 0.00290 Eigenvalues --- 0.00503 0.00562 0.00815 0.01021 0.01181 Eigenvalues --- 0.01437 0.01455 0.01749 0.01825 0.01842 Eigenvalues --- 0.01963 0.02041 0.02055 0.02089 0.02139 Eigenvalues --- 0.02142 0.02190 0.02197 0.02222 0.02231 Eigenvalues --- 0.02260 0.02297 0.02337 0.02370 0.02507 Eigenvalues --- 0.02662 0.03158 0.03345 0.04100 0.04202 Eigenvalues --- 0.04588 0.04704 0.04979 0.05044 0.05275 Eigenvalues --- 0.05526 0.05572 0.05719 0.06203 0.06611 Eigenvalues --- 0.07105 0.07412 0.08016 0.09006 0.10123 Eigenvalues --- 0.10369 0.11522 0.12350 0.12851 0.13906 Eigenvalues --- 0.14385 0.14560 0.14710 0.15016 0.15247 Eigenvalues --- 0.15497 0.15694 0.15789 0.15944 0.16238 Eigenvalues --- 0.16575 0.17595 0.18155 0.18951 0.19540 Eigenvalues --- 0.19698 0.20285 0.20833 0.21520 0.21671 Eigenvalues --- 0.21748 0.22134 0.22294 0.22946 0.23134 Eigenvalues --- 0.23523 0.23964 0.24741 0.24842 0.25273 Eigenvalues --- 0.25732 0.26531 0.27686 0.28210 0.29395 Eigenvalues --- 0.29852 0.31069 0.31888 0.32395 0.33277 Eigenvalues --- 0.33548 0.33764 0.33981 0.34179 0.34521 Eigenvalues --- 0.34707 0.35018 0.35203 0.35366 0.35540 Eigenvalues --- 0.35595 0.35922 0.36013 0.36153 0.36318 Eigenvalues --- 0.36992 0.37351 0.38177 0.39171 0.39347 Eigenvalues --- 0.40722 0.41580 0.42694 0.43301 0.44207 Eigenvalues --- 0.44603 0.45814 0.46093 0.46639 0.46953 Eigenvalues --- 0.47256 0.47978 0.48409 0.49289 0.50349 Eigenvalues --- 0.50655 0.51430 0.52574 0.54417 0.55394 Eigenvalues --- 0.57074 0.62503 1.21025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.94435723D-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=T Rises=F RFO-DIIS coefs: 0.43373 0.56627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28332 -0.00001 -0.00003 -0.00001 -0.00004 3.28328 R2 3.24203 -0.00001 -0.00001 -0.00002 -0.00003 3.24200 R3 2.56032 -0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64239 0.00001 0.00001 -0.00000 0.00001 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.84000 R7 2.54706 -0.00000 -0.00001 -0.00000 -0.00001 2.54706 R8 2.54723 0.00000 0.00001 0.00000 0.00001 2.54724 R9 2.71969 -0.00000 -0.00000 0.00000 -0.00000 2.71969 R10 2.49545 -0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56542 -0.00001 -0.00001 -0.00000 -0.00001 2.56541 R12 2.48962 -0.00001 -0.00000 -0.00001 -0.00001 2.48961 R13 2.46127 0.00000 0.00001 0.00000 0.00001 2.46128 R14 2.60125 0.00001 0.00002 0.00001 0.00003 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00001 2.19526 R16 2.04342 -0.00000 -0.00000 0.00000 0.00000 2.04342 R17 2.04370 0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00001 -0.00001 -0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00001 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00001 2.89424 R24 2.83685 -0.00001 -0.00001 -0.00000 -0.00002 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00001 -0.00001 2.59096 R30 2.04168 -0.00000 0.00000 -0.00001 -0.00001 2.04167 R31 2.77409 0.00001 0.00001 0.00001 0.00002 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00001 -0.00000 -0.00001 2.64784 R38 2.05003 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00001 0.00000 0.00001 2.04910 R43 2.63421 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63653 -0.00000 -0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62817 -0.00000 -0.00000 -0.00000 -0.00001 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56254 0.00000 0.00001 0.00000 0.00001 1.56255 A2 1.86335 0.00001 0.00001 0.00000 0.00002 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00001 1.91553 A4 2.10023 -0.00000 -0.00001 0.00001 -0.00000 2.10023 A5 2.26390 0.00000 0.00001 -0.00000 0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96242 -0.00000 -0.00001 -0.00001 -0.00002 1.96239 A9 2.01404 0.00000 0.00000 0.00000 0.00001 2.01405 A10 2.12030 -0.00000 -0.00001 -0.00000 -0.00001 2.12029 A11 2.14882 -0.00000 0.00001 -0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 0.00001 0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14416 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21156 A15 1.95208 0.00000 0.00001 -0.00000 0.00001 1.95209 A16 1.91237 -0.00000 -0.00001 -0.00001 -0.00002 1.91235 A17 1.85488 0.00000 0.00000 0.00001 0.00002 1.85490 A18 1.92673 -0.00000 -0.00001 -0.00002 -0.00003 1.92670 A19 1.91588 0.00000 0.00000 0.00002 0.00002 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92007 0.00000 0.00001 0.00001 0.00002 1.92009 A22 1.92682 0.00000 -0.00000 -0.00000 -0.00001 1.92681 A23 1.86850 -0.00000 -0.00001 -0.00001 -0.00003 1.86847 A24 1.91612 -0.00000 -0.00001 -0.00001 -0.00001 1.91610 A25 1.90542 0.00000 0.00000 0.00000 0.00001 1.90543 A26 1.92633 0.00000 0.00001 0.00001 0.00002 1.92635 A27 1.93710 0.00000 -0.00000 0.00000 -0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 0.00000 -0.00000 1.92198 A29 1.88708 0.00000 0.00001 0.00001 0.00002 1.88710 A30 1.91514 0.00000 -0.00000 -0.00001 -0.00001 1.91513 A31 1.90902 -0.00000 -0.00001 -0.00001 -0.00002 1.90900 A32 1.89274 0.00000 0.00000 0.00001 0.00001 1.89275 A33 1.91513 0.00000 0.00001 0.00000 0.00001 1.91514 A34 1.93202 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A35 1.92706 0.00000 -0.00000 0.00001 0.00000 1.92707 A36 1.90127 -0.00000 -0.00000 -0.00000 -0.00001 1.90126 A37 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89408 -0.00000 -0.00000 -0.00000 -0.00001 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00001 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 0.00000 -0.00000 2.16074 A42 1.92788 -0.00000 -0.00001 0.00000 -0.00000 1.92787 A43 2.11159 0.00000 0.00001 0.00000 0.00001 2.11160 A44 2.24340 0.00000 -0.00000 -0.00000 -0.00001 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 -0.00000 -0.00000 -0.00001 2.08477 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20884 A48 2.11809 -0.00000 -0.00000 -0.00000 -0.00001 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00001 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 0.00000 2.07454 A51 2.10877 0.00000 -0.00000 0.00000 0.00000 2.10877 A52 2.09637 -0.00000 -0.00001 -0.00001 -0.00002 2.09635 A53 2.07783 0.00000 0.00001 0.00000 0.00002 2.07785 A54 2.09212 0.00000 -0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 -0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 -0.00000 -0.00001 2.09832 A59 2.09019 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09316 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00001 2.10751 A64 2.07928 -0.00000 -0.00001 -0.00000 -0.00001 2.07927 A65 2.09637 0.00000 0.00001 0.00001 0.00002 2.09639 A66 2.09858 0.00000 0.00001 0.00000 0.00001 2.09859 A67 2.13779 -0.00000 -0.00001 0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 -0.00000 -0.00000 -0.00000 2.07358 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-2.406796D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932689 6.655224 2 9 0 -2.048437 10.786318 2.831773 3 9 0 2.369634 9.510057 -0.033261 4 8 0 1.063254 8.401865 4.432494 5 7 0 1.116161 11.122857 5.115009 6 7 0 2.082098 10.826843 6.007212 7 7 0 2.796544 12.409347 4.554728 8 7 0 -0.504014 7.371614 6.474184 9 7 0 3.790338 4.335369 11.992555 10 6 0 3.063914 11.625500 5.630393 11 6 0 1.562545 12.059201 4.254224 12 6 0 -0.124539 10.393516 5.118202 13 6 0 -0.076256 9.167881 4.167966 14 6 0 -1.366551 8.305745 4.350788 15 6 0 -1.345570 7.084263 3.427081 16 6 0 -1.491309 7.859258 5.778600 17 6 0 -2.204448 7.262040 8.025281 18 6 0 -0.879873 7.033824 7.754607 19 6 0 3.001849 4.797954 11.275752 20 6 0 0.115772 6.469298 8.673849 21 6 0 -0.119582 6.404904 10.053569 22 6 0 0.820864 5.856358 10.908802 23 6 0 2.028320 5.364709 10.395356 24 6 0 2.278106 5.434428 9.019407 25 6 0 1.328997 5.981833 8.171427 26 6 0 0.036617 9.653996 2.730905 27 6 0 1.163782 9.344256 1.971493 28 6 0 1.277991 9.821943 0.675006 29 6 0 0.301349 10.612523 0.089018 30 6 0 -0.827777 10.929799 0.836434 31 6 0 -0.939383 10.449630 2.130136 32 1 0 4.007968 11.647270 6.157235 33 1 0 0.960146 12.445521 3.443380 34 1 0 0.944284 8.018618 5.319640 35 1 0 -2.230682 8.930554 4.106740 36 1 0 -2.751799 7.052592 8.932923 37 1 0 -1.038910 6.806059 10.468498 38 1 0 0.634284 5.812655 11.976568 39 1 0 3.215034 5.056873 8.623784 40 1 0 1.516977 6.032251 7.104701 41 1 0 1.949488 8.739786 2.406846 42 1 0 0.429842 10.968704 -0.926743 43 1 0 -1.624399 11.544347 0.431887 44 1 0 -0.941877 11.060912 4.837146 45 1 0 -0.279882 10.058443 6.145532 46 1 0 -0.449814 6.490518 3.621314 47 1 0 -2.227611 6.459951 3.592050 48 1 0 -1.333220 7.398136 2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862893 0.000000 3 F 8.714649 5.418175 0.000000 4 O 4.646088 4.234447 4.783062 0.000000 5 N 5.422781 3.916772 5.538683 2.805784 0.000000 6 N 5.875200 5.210218 6.189016 3.065664 1.347845 7 N 7.611294 5.392276 5.444059 4.367968 2.189214 8 N 2.554531 5.226146 7.428165 2.772408 4.306292 9 N 9.348536 12.634317 13.168752 9.007103 10.026059 10 C 7.164631 5.888347 6.085565 3.978621 2.076539 11 C 6.596572 4.084458 5.052925 3.695562 1.347943 12 C 4.077569 3.013874 5.791284 2.418206 1.439196 13 C 4.024874 2.879974 4.873374 1.398298 2.478040 14 C 2.843207 2.987577 5.884669 2.433078 3.831973 15 C 3.720687 3.814921 5.626827 2.923929 5.021898 16 C 1.737436 4.190687 7.170059 2.938063 4.229696 17 C 1.715594 6.278328 9.534983 4.988507 5.865325 18 C 2.543122 6.299289 8.794425 4.084570 5.260401 19 C 8.189816 11.518102 12.267738 7.973489 9.028565 20 C 3.982409 7.579599 9.494202 4.756221 5.943209 21 C 4.703166 8.664387 10.843537 6.081401 6.940858 22 C 6.076476 9.888164 11.639456 6.962825 7.835257 23 C 6.764794 10.159802 11.227486 6.761020 7.865772 24 C 6.291200 9.254648 9.928239 5.596545 6.996618 25 C 4.975423 7.937383 8.991563 4.461704 5.984741 26 C 5.246052 2.374823 3.619986 2.348876 3.001153 27 C 6.417187 3.624635 2.345337 2.637182 3.612116 28 C 7.585807 4.080048 1.338133 4.022617 4.629493 29 C 7.818363 3.615855 2.346952 4.932878 5.117123 30 C 6.893068 2.343497 3.604923 4.785195 4.703443 31 C 5.569087 1.354864 4.063579 3.674880 3.686186 32 H 7.937997 6.962756 6.750855 4.709429 3.118299 33 H 6.803084 3.489784 4.763469 4.164148 2.137317 34 H 4.155294 4.775565 5.736685 0.973684 3.115721 35 H 2.840147 2.258896 6.215974 3.351961 4.126034 36 H 2.453370 7.187452 10.614173 6.052193 6.790040 37 H 4.428936 8.670708 11.367353 6.587795 7.206866 38 H 6.778174 10.749958 12.685355 7.987558 8.689732 39 H 7.116375 9.699384 9.771897 5.778066 7.315253 40 H 4.911494 7.319238 7.985778 3.600226 5.480310 41 H 6.564643 4.511348 2.593060 2.236705 3.702379 42 H 8.854156 4.505727 2.586262 5.975892 6.082563 43 H 7.323777 2.552228 4.506329 5.753566 5.442422 44 H 4.157437 2.306815 6.090330 3.354821 2.077634 45 H 3.481535 3.826041 6.745231 2.735464 2.035655 46 H 4.211281 4.651115 5.515689 2.569171 5.112922 47 H 3.483188 4.396314 6.601567 3.912438 5.936574 48 H 4.615699 3.492161 4.898610 3.310930 5.229906 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.341042 6.321135 0.000000 9 N 8.993422 11.022614 7.623166 0.000000 10 C 1.320534 1.357556 5.615838 9.703134 0.000000 11 C 2.204906 1.317444 5.583222 11.158065 2.082318 12 C 2.418131 3.593579 3.333853 9.964142 3.456351 13 C 3.285342 4.348525 2.954351 9.976367 4.247264 14 C 4.581796 5.849146 2.474951 10.037629 5.682181 15 C 5.693231 6.839972 3.174212 10.358635 6.702311 16 C 4.650597 6.370781 1.302453 8.884077 5.912410 17 C 5.929156 7.971790 2.304210 7.761580 7.247821 18 C 5.119927 7.256136 1.376537 6.859500 6.414766 19 C 8.059216 10.156162 6.478415 1.161682 8.859420 20 C 5.474083 7.709597 2.456997 5.391650 6.673873 21 C 6.385447 8.648374 3.727507 4.830125 7.546771 22 C 7.093801 9.339124 4.870024 3.507949 8.134856 23 C 7.006682 9.183138 5.080942 2.591388 7.935668 24 C 6.179795 8.297688 4.239226 3.512034 7.101569 25 C 5.359581 7.519784 2.858681 4.834259 6.427890 26 C 4.036551 4.305286 4.417430 11.320617 4.632320 27 C 4.396407 4.328256 5.191058 11.506929 4.711913 28 C 5.485329 4.904377 6.542945 12.825806 5.567604 29 C 6.184013 5.421913 7.205723 13.902154 6.274131 30 C 5.934216 5.399118 6.674558 13.757635 6.213800 31 C 4.929844 4.865829 5.341768 12.530832 5.446179 32 H 2.098710 2.148566 6.224120 9.357468 1.081329 33 H 3.232976 2.146802 6.088848 12.119115 3.143454 34 H 3.107008 4.826433 1.961926 8.135978 4.195116 35 H 5.080135 6.129902 3.319107 10.934097 6.133270 36 H 6.794948 8.868345 3.346597 7.716489 8.101896 37 H 6.768343 9.004456 4.069461 5.634598 7.966645 38 H 7.929152 10.162452 5.831150 3.484725 8.942383 39 H 6.436034 8.413752 4.879561 3.492873 7.220117 40 H 4.950955 6.986202 2.505165 5.651433 5.987574 41 H 4.163655 4.335502 4.943158 10.708568 4.467723 42 H 7.129503 6.141926 8.281598 14.906452 7.096883 43 H 6.733289 6.106618 7.428076 14.660756 7.000809 44 H 3.250887 3.984197 4.059869 10.900764 4.122422 45 H 2.487673 4.185905 2.716118 9.138268 3.728539 46 H 5.559389 6.814884 2.986325 9.628148 6.538404 47 H 6.593659 7.846286 3.479743 10.549788 7.670592 48 H 6.047749 6.848032 4.177148 11.314935 6.911499 11 12 13 14 15 11 C 0.000000 12 C 2.523335 0.000000 13 C 3.324582 1.551599 0.000000 14 C 4.762076 2.547607 1.562550 0.000000 15 C 5.821624 3.911772 2.549810 1.531565 0.000000 16 C 5.411956 2.954089 2.511773 1.501187 2.480221 17 C 7.171044 4.752186 4.800032 3.910664 4.681103 18 C 6.593368 4.336898 4.250175 3.666145 4.352803 19 C 10.202901 8.888197 8.893347 8.907449 9.258991 20 C 7.271400 5.300930 5.255683 4.925310 5.481084 21 C 8.272426 6.345620 6.502018 6.139205 6.773103 22 C 9.127364 7.416915 7.563721 7.334291 7.885260 23 C 9.096520 7.600793 7.594322 7.530713 7.930754 24 C 8.191863 6.751641 6.558823 6.582096 6.864917 25 C 7.234185 5.558588 5.305972 5.221478 5.556751 26 C 3.230165 2.504405 1.521247 2.531932 2.999771 27 C 3.569426 3.558440 2.528497 3.625208 3.677383 28 C 4.230496 4.694228 3.802967 4.775336 4.685283 29 C 4.586113 5.051934 4.343661 5.125017 5.128705 30 C 4.320935 4.372148 3.842948 4.418894 4.665587 31 C 3.655423 3.097686 2.557464 3.116089 3.629428 32 H 3.125896 4.441745 5.175466 6.581374 7.545537 33 H 1.081478 2.862219 3.513130 4.834734 5.836067 34 H 4.224177 2.612106 1.920588 2.522117 3.114198 35 H 4.919223 2.756655 2.168322 1.093923 2.157348 36 H 8.097527 5.711074 5.859846 4.948259 5.682674 37 H 8.542850 6.506273 6.797176 6.307360 7.053581 38 H 9.975751 8.282348 8.528580 8.268698 8.867387 39 H 8.417623 7.205665 6.898354 7.057236 7.205216 40 H 6.667191 5.065707 4.582028 4.589940 4.777635 41 H 3.818514 3.793133 2.718171 3.868258 3.826100 42 H 5.414298 6.097503 5.427261 6.178245 6.098914 43 H 5.003194 5.053270 4.690695 5.090462 5.379709 44 H 2.758353 1.091994 2.186474 2.829812 4.238512 45 H 3.312796 1.091701 2.178378 2.733845 4.167903 46 H 5.954864 4.192836 2.758015 2.160460 1.092080 47 H 6.793774 4.714338 3.506122 2.173491 1.093150 48 H 5.798514 4.234334 2.812095 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431628 0.000000 18 C 2.227060 1.371075 0.000000 19 C 7.731671 6.613835 5.697837 0.000000 20 C 3.591263 2.536238 1.467994 4.229980 0.000000 21 C 4.719337 3.032375 2.501762 3.717439 1.401130 22 C 5.972999 4.409438 3.771986 2.451850 2.422367 23 C 6.318623 5.208977 4.268148 1.429709 2.800275 24 C 5.530924 4.941836 3.759072 2.453569 2.421993 25 C 4.147827 3.761053 2.481840 3.719790 1.400701 26 C 3.852802 6.226897 5.739584 10.265873 6.742933 27 C 4.873273 7.233875 6.554313 10.517443 7.367855 28 C 6.129260 8.526842 7.908902 11.856981 8.750570 29 C 6.570040 8.971568 8.541874 12.893601 9.534153 30 C 5.856065 8.187014 7.939927 12.698226 9.067052 31 C 4.508430 6.820107 6.580725 11.450636 7.731532 32 H 6.688381 7.830322 6.908434 8.609566 6.949383 33 H 5.700587 7.607690 7.159526 11.135524 7.986615 34 H 2.483577 4.219884 3.197880 7.076831 3.786495 35 H 2.118835 4.259060 4.327725 9.790429 5.694042 36 H 3.491319 1.080406 2.211988 6.608836 2.937740 37 H 4.827944 2.745124 2.728072 4.583872 2.160432 38 H 6.864513 5.076592 4.648536 2.669481 3.407050 39 H 6.172365 5.881475 4.629478 2.673093 3.406299 40 H 3.761155 4.026023 2.677764 4.596303 2.148631 41 H 4.897258 7.141830 6.286027 9.762326 6.913245 42 H 7.636825 10.040796 9.621043 13.913816 10.607293 43 H 6.494992 8.736947 8.632575 13.583277 9.834341 44 H 3.382129 5.117589 4.973214 9.809856 6.076334 45 H 2.537441 3.880371 3.478136 8.047463 4.408048 46 H 2.758993 4.803011 4.190971 8.565581 5.084137 47 H 2.698370 4.505266 4.412778 9.441863 5.596089 48 H 3.433132 5.713486 5.405732 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410872 1.401177 0.000000 24 C 2.785717 2.423096 1.400175 0.000000 25 C 2.412432 2.786963 2.411587 1.385471 0.000000 26 C 8.012640 9.050695 9.006035 7.897738 6.689866 27 C 8.695215 9.599922 9.356585 8.136434 7.054953 28 C 10.079028 10.984781 10.719848 9.480482 8.422908 29 C 10.824671 11.830415 11.693698 10.510569 9.371482 30 C 10.292317 11.397825 11.423681 10.334730 9.106930 31 C 8.933794 10.062882 10.147785 9.108597 7.848819 32 H 7.726609 8.140619 7.832703 7.055767 6.582631 33 H 9.019394 9.958363 9.980424 9.054530 8.016842 34 H 5.113313 5.994108 5.829345 4.705889 3.525506 35 H 6.797090 8.064159 8.390533 7.529035 6.155319 36 H 2.933243 4.254291 5.276097 5.284494 4.287108 37 H 1.085475 2.134141 3.389799 3.870896 3.400422 38 H 2.148720 1.084826 2.155047 3.404411 3.871737 39 H 3.870547 3.404781 2.154418 1.084850 2.148793 40 H 3.393084 3.871265 3.396394 2.145415 1.084336 41 H 8.258638 9.048271 8.672580 7.399956 6.420414 42 H 11.903671 12.898415 12.733806 11.531270 10.414128 43 H 11.011589 12.169563 12.280105 11.238601 9.978206 44 H 7.040287 8.188995 8.494851 7.714721 6.486243 45 H 5.352270 6.446542 6.739431 6.015311 4.828198 46 H 6.441295 7.424571 7.300427 6.139730 4.911869 47 H 6.796914 7.949363 8.099227 7.128070 5.817968 48 H 7.831936 8.930472 8.926179 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407475 1.386401 0.000000 29 C 2.822840 2.428169 1.386444 0.000000 30 C 2.442104 2.787223 2.384882 1.390762 0.000000 31 C 1.395182 2.381243 2.725461 2.394182 1.384443 32 H 5.611105 5.560009 6.390573 7.185609 7.225656 33 H 3.025416 3.438861 3.827282 3.878871 3.505745 34 H 3.193723 3.607711 4.993592 5.873764 5.631546 35 H 2.748988 4.031478 4.988202 5.038084 4.081669 36 H 7.280632 8.309333 9.596964 10.010469 9.180835 37 H 8.314917 9.137472 10.506002 11.136385 10.479813 38 H 10.029725 10.623281 12.008916 12.824329 12.346067 39 H 8.121692 8.175711 9.467898 10.592310 10.558333 40 H 5.868440 6.119146 7.467253 8.466194 8.293071 41 H 2.144730 1.082705 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166082 43 H 3.408502 3.871013 3.383733 2.166648 1.084405 44 H 2.715348 3.948756 4.877117 4.928629 4.004486 45 H 3.453031 4.474017 5.692939 6.109517 5.407955 46 H 3.322204 3.670071 4.771209 5.480172 5.254106 47 H 4.008769 4.737823 5.665808 5.992556 5.434381 48 H 2.662390 3.192097 3.949826 4.272453 3.887350 31 32 33 34 35 31 C 0.000000 32 H 6.490620 0.000000 33 H 3.052278 4.158296 0.000000 34 H 4.430683 4.822327 4.808126 0.000000 35 H 2.807491 7.106745 4.793373 3.518972 0.000000 36 H 7.816818 8.631915 8.543847 5.258333 5.204840 37 H 9.100209 8.215551 9.227787 5.649257 6.812178 38 H 10.996827 8.904444 10.812789 7.019763 8.936639 39 H 9.407894 7.081380 9.301248 4.984537 8.066282 40 H 7.091773 6.215397 7.405766 2.731314 5.606504 41 H 3.368339 5.172641 3.973119 3.164630 4.516620 42 H 3.389502 7.965311 4.643295 6.927117 6.047181 43 H 2.133471 8.032046 4.069531 6.551261 4.550168 44 H 2.775172 5.156298 2.734487 3.611919 2.594790 45 H 4.087955 4.572763 3.812799 2.518247 3.038820 46 H 4.258856 7.272882 6.122231 2.676362 3.059560 47 H 4.440075 8.507108 6.783137 3.933819 2.523647 48 H 3.086954 7.800579 5.644986 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313603 0.000000 38 H 4.718768 2.461850 0.000000 39 H 6.299330 4.955669 4.297981 0.000000 40 H 4.754572 4.294936 4.956053 2.478380 0.000000 41 H 8.218176 8.812495 10.093436 7.335923 5.439453 42 H 11.075730 12.220326 13.896837 11.572363 9.489706 43 H 9.680625 11.114303 13.085626 11.515841 9.207491 44 H 6.009812 7.058705 8.999991 8.225996 6.039471 45 H 4.786969 5.462798 7.270722 6.585732 4.512087 46 H 5.816206 6.879719 8.452517 6.364837 4.026445 47 H 5.399160 6.987013 8.883107 7.543829 5.152047 48 H 6.713366 8.115227 9.923413 8.071544 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953654 2.529258 0.000000 44 H 4.433280 5.925583 4.483955 0.000000 45 H 4.548265 7.165847 6.054864 1.776248 0.000000 46 H 3.505823 6.443040 6.090425 4.754879 4.373859 47 H 4.904133 6.914507 6.016774 4.936823 4.823180 48 H 3.546393 5.176249 4.590422 4.427800 4.729069 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773249 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340534 0.0735360 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5072681940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4698528454 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000073 0.000019 -0.000023 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000253 -0.000000822 -0.000002385 2 9 0.000000084 -0.000000801 -0.000000683 3 9 0.000000193 0.000000731 0.000000582 4 8 0.000000311 -0.000001669 0.000002702 5 7 -0.000000237 0.000002671 0.000001514 6 7 -0.000000364 -0.000001493 0.000000875 7 7 -0.000000085 -0.000000190 0.000001645 8 7 0.000000677 -0.000000015 0.000001417 9 7 -0.000001750 0.000000420 -0.000001118 10 6 -0.000000573 0.000000912 0.000001187 11 6 -0.000001486 -0.000001044 -0.000000723 12 6 0.000001590 0.000001426 -0.000001129 13 6 0.000000622 -0.000001573 0.000000053 14 6 -0.000000181 -0.000001395 -0.000001445 15 6 0.000002087 0.000000178 0.000000550 16 6 -0.000001617 0.000002197 -0.000002340 17 6 -0.000001785 0.000000226 0.000000695 18 6 0.000004376 -0.000002353 -0.000001490 19 6 0.000001273 0.000000531 0.000002015 20 6 -0.000000262 -0.000001112 -0.000001054 21 6 -0.000000051 0.000001074 -0.000001002 22 6 -0.000002078 -0.000000627 0.000001329 23 6 0.000001863 -0.000001004 -0.000001097 24 6 0.000000465 0.000000309 -0.000001434 25 6 -0.000000249 -0.000001116 0.000000206 26 6 -0.000000463 0.000000312 -0.000000440 27 6 0.000001803 -0.000000799 0.000000484 28 6 0.000002003 -0.000000088 -0.000000282 29 6 0.000000296 0.000000895 -0.000000624 30 6 -0.000000474 0.000000473 0.000000425 31 6 -0.000001951 0.000001362 0.000000011 32 1 -0.000002390 0.000000694 0.000000604 33 1 -0.000001769 0.000001512 -0.000001184 34 1 0.000001108 0.000000583 -0.000001487 35 1 0.000000136 -0.000000320 -0.000000293 36 1 -0.000001573 -0.000001284 0.000000735 37 1 -0.000001080 -0.000000460 0.000000753 38 1 -0.000000433 -0.000000385 0.000000097 39 1 -0.000000350 0.000000903 0.000000891 40 1 0.000000728 0.000000624 0.000000582 41 1 0.000000076 0.000001200 0.000000161 42 1 0.000000739 0.000000504 0.000000182 43 1 0.000000421 -0.000000198 -0.000000139 44 1 -0.000000148 0.000000314 0.000000314 45 1 -0.000000930 -0.000001208 0.000001957 46 1 0.000000050 0.000000279 -0.000000668 47 1 0.000000877 -0.000000140 -0.000000474 48 1 0.000000756 -0.000000235 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004376 RMS 0.000001148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003797 RMS 0.000000686 Search for a local minimum. Step number 193 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= -2.07D-09 DEPred=-2.41D-09 R= 8.61D-01 Trust test= 8.61D-01 RLast= 4.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00188 0.00221 0.00240 0.00307 0.00352 Eigenvalues --- 0.00614 0.00672 0.00836 0.01039 0.01229 Eigenvalues --- 0.01445 0.01698 0.01763 0.01823 0.01921 Eigenvalues --- 0.02009 0.02044 0.02059 0.02085 0.02121 Eigenvalues --- 0.02141 0.02199 0.02203 0.02222 0.02261 Eigenvalues --- 0.02283 0.02296 0.02357 0.02365 0.02535 Eigenvalues --- 0.02661 0.03219 0.03727 0.04113 0.04366 Eigenvalues --- 0.04633 0.04770 0.05013 0.05069 0.05453 Eigenvalues --- 0.05504 0.05688 0.05790 0.06141 0.06693 Eigenvalues --- 0.07181 0.07470 0.08055 0.09014 0.10350 Eigenvalues --- 0.10679 0.11826 0.12629 0.13323 0.13962 Eigenvalues --- 0.14404 0.14686 0.14750 0.15108 0.15223 Eigenvalues --- 0.15480 0.15721 0.15840 0.16000 0.16232 Eigenvalues --- 0.16691 0.17893 0.18075 0.19065 0.19671 Eigenvalues --- 0.19883 0.20524 0.21243 0.21598 0.21707 Eigenvalues --- 0.22056 0.22165 0.22742 0.22864 0.23430 Eigenvalues --- 0.23937 0.24333 0.24619 0.24878 0.25587 Eigenvalues --- 0.26329 0.27057 0.28022 0.29351 0.29470 Eigenvalues --- 0.30118 0.31316 0.32298 0.32453 0.33269 Eigenvalues --- 0.33687 0.33938 0.33972 0.34304 0.34473 Eigenvalues --- 0.34880 0.35132 0.35255 0.35396 0.35558 Eigenvalues --- 0.35677 0.35863 0.36095 0.36519 0.36961 Eigenvalues --- 0.37144 0.37411 0.38315 0.39496 0.40256 Eigenvalues --- 0.40926 0.41668 0.42918 0.43988 0.44507 Eigenvalues --- 0.45049 0.45765 0.46053 0.46945 0.47174 Eigenvalues --- 0.47238 0.47870 0.48514 0.49340 0.50424 Eigenvalues --- 0.50950 0.51836 0.52624 0.54096 0.55184 Eigenvalues --- 0.57401 0.62685 1.22484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.68132247D-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: 0.74235 0.25765 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00001 -0.00001 -0.00000 3.28328 R2 3.24200 0.00000 0.00001 -0.00000 0.00001 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00001 0.00000 2.64240 R6 1.84000 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71969 -0.00000 0.00000 -0.00001 -0.00001 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00001 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 -0.00000 0.00001 0.00001 2.46129 R14 2.60128 -0.00000 -0.00001 0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 -0.00001 -0.00001 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00001 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00001 0.00001 2.06303 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00001 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04167 0.00000 0.00000 0.00000 0.00001 2.04168 R31 2.77411 0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56255 0.00000 -0.00000 0.00001 0.00000 1.56256 A2 1.86337 0.00000 -0.00000 0.00001 0.00001 1.86338 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91553 A4 2.10023 -0.00000 0.00000 -0.00001 -0.00001 2.10022 A5 2.26390 -0.00000 -0.00000 0.00001 0.00000 2.26391 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96239 0.00000 0.00001 -0.00000 0.00000 1.96240 A9 2.01405 0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00001 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14416 0.00000 0.00000 0.00001 0.00001 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A17 1.85490 -0.00000 -0.00000 0.00000 -0.00000 1.85490 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-0.00000 -0.00001 -0.00107 D116 3.13833 -0.00000 -0.00001 -0.00000 -0.00001 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13379 0.00000 -0.00000 0.00000 0.00000 3.13379 D122 0.00103 0.00000 0.00000 0.00001 0.00001 0.00104 D123 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D124 -3.14063 0.00000 0.00001 0.00000 0.00001 -3.14062 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.381467D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989580 7.932657 6.655193 2 9 0 -2.048462 10.786320 2.831783 3 9 0 2.369577 9.510075 -0.033313 4 8 0 1.063271 8.401884 4.432473 5 7 0 1.116161 11.122844 5.115041 6 7 0 2.082048 10.826827 6.007297 7 7 0 2.796617 12.409243 4.554776 8 7 0 -0.503998 7.371639 6.474181 9 7 0 3.790316 4.335378 11.992577 10 6 0 3.063907 11.625437 5.630489 11 6 0 1.562619 12.059126 4.254228 12 6 0 -0.124545 10.393519 5.118199 13 6 0 -0.076249 9.167890 4.167952 14 6 0 -1.366536 8.305745 4.350770 15 6 0 -1.345539 7.084260 3.427073 16 6 0 -1.491297 7.859267 5.778585 17 6 0 -2.204447 7.262021 8.025262 18 6 0 -0.879861 7.033830 7.754594 19 6 0 3.001839 4.797973 11.275768 20 6 0 0.115780 6.469311 8.673845 21 6 0 -0.119570 6.404946 10.053567 22 6 0 0.820867 5.856392 10.908805 23 6 0 2.028320 5.364728 10.395363 24 6 0 2.278110 5.434435 9.019414 25 6 0 1.329002 5.981832 8.171430 26 6 0 0.036603 9.654014 2.730890 27 6 0 1.163760 9.344280 1.971463 28 6 0 1.277946 9.821962 0.674971 29 6 0 0.301293 10.612540 0.088998 30 6 0 -0.827826 10.929811 0.836430 31 6 0 -0.939415 10.449639 2.130132 32 1 0 4.007933 11.647198 6.157375 33 1 0 0.960269 12.445440 3.443341 34 1 0 0.944323 8.018647 5.319624 35 1 0 -2.230672 8.930546 4.106716 36 1 0 -2.751810 7.052552 8.932896 37 1 0 -1.038890 6.806120 10.468499 38 1 0 0.634290 5.812705 11.976572 39 1 0 3.215039 5.056878 8.623799 40 1 0 1.516990 6.032249 7.104705 41 1 0 1.949476 8.739820 2.406808 42 1 0 0.429771 10.968724 -0.926765 43 1 0 -1.624455 11.544357 0.431892 44 1 0 -0.941874 11.060926 4.837138 45 1 0 -0.279911 10.058436 6.145528 46 1 0 -0.449779 6.490525 3.621307 47 1 0 -2.227573 6.459941 3.592050 48 1 0 -1.333197 7.398122 2.380241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714640 5.418178 0.000000 4 O 4.646102 4.234457 4.783072 0.000000 5 N 5.422773 3.916804 5.538739 2.805765 0.000000 6 N 5.875151 5.210244 6.189143 3.065669 1.347844 7 N 7.611284 5.392344 5.444089 4.367880 2.189213 8 N 2.554531 5.226133 7.428177 2.772418 4.306240 9 N 9.348533 12.634323 13.168828 9.007131 10.026030 10 C 7.164590 5.888395 6.085681 3.978578 2.076536 11 C 6.596582 4.084518 5.052905 3.695475 1.347942 12 C 4.077575 3.013876 5.791304 2.418209 1.439193 13 C 4.024881 2.879980 4.873376 1.398300 2.478036 14 C 2.843209 2.987573 5.884653 2.433080 3.831962 15 C 3.720674 3.814934 5.626806 2.923924 5.021888 16 C 1.737435 4.190670 7.170055 2.938072 4.229665 17 C 1.715597 6.278314 9.534992 4.988527 5.865302 18 C 2.543125 6.299276 8.794438 4.084583 5.260359 19 C 8.189815 11.518104 12.267803 7.973513 9.028529 20 C 3.982412 7.579591 9.494233 4.756240 5.943166 21 C 4.703170 8.664365 10.843562 6.081412 6.940794 22 C 6.076479 9.888150 11.639496 6.962842 7.835203 23 C 6.764795 10.159801 11.227540 6.761043 7.865731 24 C 6.291201 9.254657 9.928297 5.596572 6.996588 25 C 4.975424 7.937392 8.991613 4.461733 5.984715 26 C 5.246048 2.374825 3.619987 2.348885 3.001180 27 C 6.417184 3.624638 2.345338 2.637192 3.612152 28 C 7.585797 4.080051 1.338132 4.022627 4.629546 29 C 7.818347 3.615857 2.346953 4.932889 5.117180 30 C 6.893049 2.343497 3.604926 4.785206 4.703495 31 C 5.569071 1.354863 4.063583 3.674891 3.686228 32 H 7.937936 6.962800 6.751009 4.709393 3.118293 33 H 6.803125 3.489863 4.763365 4.164053 2.137322 34 H 4.155326 4.775576 5.736693 0.973682 3.115673 35 H 2.840152 2.258883 6.215946 3.351964 4.126037 36 H 2.453375 7.187440 10.614186 6.052218 6.790029 37 H 4.428948 8.670678 11.367370 6.587804 7.206793 38 H 6.778179 10.749938 12.685390 7.987572 8.689671 39 H 7.116376 9.699401 9.771968 5.778095 7.315231 40 H 4.911496 7.319255 7.985830 3.600258 5.480290 41 H 6.564645 4.511349 2.593062 2.236712 3.702397 42 H 8.854138 4.505729 2.586264 5.975903 6.082623 43 H 7.323757 2.552230 4.506330 5.753577 5.442475 44 H 4.157463 2.306814 6.090331 3.354827 2.077636 45 H 3.481523 3.826028 6.745263 2.735482 2.035653 46 H 4.211270 4.651127 5.515678 2.569164 5.112904 47 H 3.483159 4.396321 6.601543 3.912430 5.936558 48 H 4.615686 3.492189 4.898585 3.310930 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340960 6.321046 0.000000 9 N 8.993368 11.022504 7.623169 0.000000 10 C 1.320534 1.357554 5.615742 9.703030 0.000000 11 C 2.204907 1.317445 5.583155 11.157999 2.082318 12 C 2.418120 3.593574 3.333830 9.964149 3.456341 13 C 3.285348 4.348489 2.954349 9.976384 4.247250 14 C 4.581776 5.849115 2.474954 10.037637 5.682153 15 C 5.693217 6.839928 3.174216 10.358630 6.702280 16 C 4.650540 6.370730 1.302457 8.884082 5.912348 17 C 5.929087 7.971750 2.304213 7.761573 7.247751 18 C 5.119842 7.256059 1.376534 6.859496 6.414670 19 C 8.059150 10.156047 6.478418 1.161681 8.859306 20 C 5.473997 7.709501 2.457000 5.391647 6.673763 21 C 6.385332 8.648262 3.727505 4.830121 7.546633 22 C 7.093700 9.339011 4.870024 3.507944 8.134723 23 C 7.006607 9.183024 5.080945 2.591386 7.935550 24 C 6.179740 8.297577 4.239233 3.512035 7.101464 25 C 5.359527 7.519686 2.858690 4.834257 6.427795 26 C 4.036605 4.305290 4.417433 11.320649 4.632360 27 C 4.396494 4.328248 5.191069 11.506981 4.711976 28 C 5.485439 4.904414 6.542953 12.825865 5.567706 29 C 6.184115 5.421989 7.205726 13.902203 6.274243 30 C 5.934294 5.399204 6.674555 13.757667 6.213895 31 C 4.929901 4.865890 5.341762 12.530856 5.446246 32 H 2.098705 2.148563 6.224009 9.357331 1.081327 33 H 3.232981 2.146805 6.088802 12.119063 3.143456 34 H 3.106958 4.826315 1.961951 8.135996 4.195022 35 H 5.080123 6.129904 3.319109 10.934105 6.133261 36 H 6.794885 8.868321 3.346604 7.716482 8.101835 37 H 6.768210 9.004344 4.069460 5.634590 7.966499 38 H 7.929040 10.162334 5.831148 3.484717 8.942240 39 H 6.435997 8.413637 4.879571 3.492874 7.220021 40 H 4.950917 6.986103 2.505179 5.651431 5.987488 41 H 4.163736 4.335444 4.943174 10.708630 4.467758 42 H 7.129612 6.142015 8.281602 14.906506 7.097008 43 H 6.733361 6.106724 7.428071 14.660782 7.000909 44 H 3.250873 3.984219 4.059862 10.900776 4.122422 45 H 2.487646 4.185906 2.716082 9.138277 3.728522 46 H 5.559372 6.814813 2.986334 9.628147 6.538358 47 H 6.593629 7.846242 3.479739 10.549768 7.670551 48 H 6.047765 6.848015 4.177154 11.314936 6.911501 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324541 1.551602 0.000000 14 C 4.762051 2.547604 1.562548 0.000000 15 C 5.821586 3.911768 2.549807 1.531563 0.000000 16 C 5.411920 2.954074 2.511772 1.501188 2.480220 17 C 7.171031 4.752187 4.800042 3.910671 4.681096 18 C 6.593320 4.336887 4.250177 3.666148 4.352797 19 C 10.202829 8.888198 8.893360 8.907456 9.258987 20 C 7.271340 5.300923 5.255690 4.925316 5.481080 21 C 8.272354 6.345596 6.502015 6.139207 6.773101 22 C 9.127294 7.416902 7.563725 7.334295 7.885258 23 C 9.096449 7.600791 7.594334 7.530720 7.930750 24 C 8.191792 6.751647 6.558840 6.582105 6.864913 25 C 7.234123 5.558596 5.305990 5.221488 5.556747 26 C 3.230146 2.504413 1.521250 2.531924 2.999771 27 C 3.569383 3.558453 2.528498 3.625197 3.677373 28 C 4.230488 4.694246 3.802969 4.775322 4.685270 29 C 4.586142 5.051948 4.343665 5.125003 5.128700 30 C 4.320987 4.372158 3.842952 4.418882 4.665590 31 C 3.655462 3.097694 2.557469 3.116078 3.629431 32 H 3.125894 4.441731 5.175453 6.581341 7.545503 33 H 1.081481 2.862228 3.513084 4.834720 5.836032 34 H 4.224077 2.612100 1.920592 2.522136 3.114209 35 H 4.919230 2.756657 2.168322 1.093924 2.157347 36 H 8.097531 5.711085 5.859861 4.948268 5.682666 37 H 8.542779 6.506240 6.797171 6.307364 7.053587 38 H 9.975679 8.282328 8.528580 8.268701 8.867385 39 H 8.417548 7.205677 6.898374 7.057248 7.205214 40 H 6.667124 5.065720 4.582049 4.589953 4.777633 41 H 3.818430 3.793142 2.718167 3.868248 3.826087 42 H 5.414334 6.097518 5.427264 6.178231 6.098909 43 H 5.003267 5.053279 4.690701 5.090455 5.379718 44 H 2.758381 1.091995 2.186481 2.829825 4.238526 45 H 3.312807 1.091707 2.178384 2.733832 4.167888 46 H 5.954800 4.192830 2.758012 2.160459 1.092078 47 H 6.793740 4.714328 3.506116 2.173484 1.093149 48 H 5.798494 4.234343 2.812101 2.169764 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227063 1.371080 0.000000 19 C 7.731676 6.613830 5.697835 0.000000 20 C 3.591268 2.536239 1.467994 4.229978 0.000000 21 C 4.719339 3.032378 2.501763 3.717436 1.401130 22 C 5.973003 4.409438 3.771987 2.451847 2.422367 23 C 6.318629 5.208975 4.268148 1.429708 2.800274 24 C 5.530932 4.941835 3.759071 2.453569 2.421994 25 C 4.147837 3.761052 2.481840 3.719789 1.400701 26 C 3.852797 6.226902 5.739589 10.265901 6.742947 27 C 4.873272 7.233886 6.554325 10.517488 7.367879 28 C 6.129255 8.526848 7.908911 11.857031 8.750594 29 C 6.570031 8.971566 8.541877 12.893641 9.534169 30 C 5.856052 8.187007 7.939923 12.698251 9.067058 31 C 4.508416 6.820100 6.580720 11.450654 7.731535 32 H 6.688306 7.830227 6.908314 8.609417 6.949244 33 H 5.700572 7.607710 7.159504 11.135469 7.986580 34 H 2.483605 4.219918 3.197904 7.076847 3.786519 35 H 2.118835 4.259068 4.327729 9.790437 5.694049 36 H 3.491326 1.080409 2.211999 6.608832 2.937746 37 H 4.827948 2.745138 2.728081 4.583867 2.160437 38 H 6.864516 5.076594 4.648537 2.669475 3.407050 39 H 6.172376 5.881473 4.629477 2.673093 3.406299 40 H 3.761167 4.026023 2.677763 4.596301 2.148630 41 H 4.897262 7.141848 6.286045 9.762381 6.913278 42 H 7.636815 10.040793 9.621045 13.913861 10.607310 43 H 6.494979 8.736936 8.632568 13.583297 9.834343 44 H 3.382131 5.117607 4.973218 9.809863 6.076339 45 H 2.537410 3.880357 3.478114 8.047467 4.408036 46 H 2.758996 4.803007 4.190968 8.565581 5.084137 47 H 2.698361 4.505245 4.412760 9.441844 5.596073 48 H 3.433132 5.713481 5.405728 10.231507 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410873 1.401178 0.000000 24 C 2.785719 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411585 1.385470 0.000000 26 C 8.012643 9.050707 9.006057 7.897768 6.689895 27 C 8.695231 9.599949 9.356623 8.136478 7.054995 28 C 10.079044 10.984809 10.719889 9.480530 8.422951 29 C 10.824677 11.830433 11.693730 10.510610 9.371518 30 C 10.292311 11.397829 11.423701 10.334759 9.106955 31 C 8.933785 10.062883 10.147799 9.108619 7.848840 32 H 7.726435 8.140449 7.832550 7.055635 6.582512 33 H 9.019352 9.958320 9.980372 9.054473 8.016795 34 H 5.113327 5.994124 5.829362 4.705910 3.525534 35 H 6.797091 8.064163 8.390540 7.529044 6.155330 36 H 2.933256 4.254296 5.276098 5.284495 4.287109 37 H 1.085477 2.134139 3.389799 3.870899 3.400425 38 H 2.148721 1.084826 2.155047 3.404411 3.871736 39 H 3.870547 3.404781 2.154417 1.084848 2.148793 40 H 3.393084 3.871265 3.396391 2.145413 1.084335 41 H 8.258663 9.048307 8.672628 7.400009 6.420463 42 H 11.903677 12.898434 12.733841 11.531313 10.414166 43 H 11.011578 12.169562 12.280120 11.238625 9.978228 44 H 7.040275 8.188991 8.494857 7.714735 6.486260 45 H 5.352240 6.446525 6.739431 6.015320 4.828207 46 H 6.441299 7.424573 7.300427 6.139728 4.911868 47 H 6.796904 7.949350 8.099209 7.128052 5.817949 48 H 7.831937 8.930472 8.926179 7.808728 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822840 2.428170 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381247 2.725466 2.394185 1.384444 32 H 5.611153 5.560091 6.390702 7.185743 7.225764 33 H 3.025360 3.438754 3.827196 3.878839 3.505767 34 H 3.193732 3.607720 4.993602 5.873774 5.631556 35 H 2.748971 4.031457 4.988176 5.038056 4.081643 36 H 7.280641 8.309348 9.596973 10.010469 9.180829 37 H 8.314914 9.137481 10.506010 11.136381 10.479797 38 H 10.029732 10.623304 12.008940 12.824342 12.346066 39 H 8.121729 8.175765 9.467958 10.592362 10.558372 40 H 5.868474 6.119191 7.467299 8.466235 8.293103 41 H 2.144729 1.082703 2.149708 3.405265 3.869826 42 H 3.906594 3.402540 2.144766 1.084042 2.166084 43 H 3.408504 3.871015 3.383735 2.166648 1.084405 44 H 2.715345 3.948754 4.877117 4.928625 4.004480 45 H 3.453042 4.474040 5.692964 6.109533 5.407960 46 H 3.322209 3.670070 4.771206 5.480176 5.254115 47 H 4.008765 4.737811 5.665792 5.992547 5.434379 48 H 2.662397 3.192088 3.949812 4.272451 3.887362 31 32 33 34 35 31 C 0.000000 32 H 6.490692 0.000000 33 H 3.052300 4.158296 0.000000 34 H 4.430694 4.822231 4.808033 0.000000 35 H 2.807467 7.106729 4.793396 3.518991 0.000000 36 H 7.816814 8.631826 8.543886 5.258371 5.204850 37 H 9.100192 8.215367 9.227752 5.649271 6.812182 38 H 10.996822 8.904259 10.812745 7.019776 8.936642 39 H 9.407926 7.081260 9.301181 4.984556 8.066294 40 H 7.091801 6.215294 7.405710 2.731344 5.606517 41 H 3.368341 5.172701 3.972977 3.164636 4.516603 42 H 3.389504 7.965463 4.643269 6.927127 6.047152 43 H 2.133473 8.032155 4.069591 6.551272 4.550147 44 H 2.775168 5.156290 2.734537 3.611923 2.594809 45 H 4.087957 4.572736 3.812827 2.518254 3.038809 46 H 4.258865 7.272834 6.122166 2.676370 3.059559 47 H 4.440073 8.507059 6.783115 3.933827 2.523644 48 H 3.086969 7.800581 5.644961 3.769897 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718777 2.461846 0.000000 39 H 6.299329 4.955671 4.297979 0.000000 40 H 4.754572 4.294940 4.956052 2.478379 0.000000 41 H 8.218199 8.812514 10.093468 7.335986 5.439506 42 H 11.075729 12.220322 13.896851 11.572420 9.489749 43 H 9.680615 11.114282 13.085618 11.515877 9.207521 44 H 6.009839 7.058684 8.999980 8.226014 6.039492 45 H 4.786966 5.462754 7.270699 6.585748 4.512101 46 H 5.816201 6.879731 8.452520 6.364838 4.026445 47 H 5.399134 6.987014 8.883095 7.543812 5.152030 48 H 6.713358 8.115233 9.923413 8.071548 5.684166 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433276 5.925578 4.483950 0.000000 45 H 4.548290 7.165864 6.054865 1.776251 0.000000 46 H 3.505818 6.443045 6.090439 4.754888 4.373847 47 H 4.904119 6.914498 6.016779 4.936834 4.823153 48 H 3.546379 5.176248 4.590442 4.427822 4.729067 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773247 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340548 0.0735360 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5075478487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4701324579 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000010 0.000003 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000000890 -0.000000672 2 9 -0.000000208 -0.000000722 -0.000000574 3 9 0.000000456 0.000000923 0.000000589 4 8 -0.000000058 0.000000162 -0.000000053 5 7 0.000000432 0.000000942 0.000001130 6 7 0.000000007 0.000000317 0.000000630 7 7 -0.000001550 0.000000245 0.000000838 8 7 -0.000000537 0.000000250 -0.000001534 9 7 -0.000000072 -0.000000016 0.000000307 10 6 -0.000000803 -0.000000249 0.000001142 11 6 -0.000001296 0.000001650 -0.000000995 12 6 -0.000000946 -0.000000052 0.000000983 13 6 -0.000000816 -0.000000299 0.000000590 14 6 -0.000000231 -0.000000712 0.000000975 15 6 0.000000659 -0.000000066 -0.000000073 16 6 0.000000871 -0.000000606 -0.000000479 17 6 0.000000379 -0.000000688 -0.000000861 18 6 -0.000001044 -0.000000562 0.000000924 19 6 0.000000568 0.000000069 0.000001085 20 6 0.000000189 0.000000023 -0.000001347 21 6 -0.000001503 -0.000000122 -0.000000309 22 6 -0.000000122 -0.000000319 0.000000184 23 6 0.000000171 0.000000011 -0.000001140 24 6 -0.000000330 0.000000252 0.000000231 25 6 0.000000169 0.000000013 0.000000031 26 6 0.000000142 -0.000000248 0.000000378 27 6 0.000000303 0.000000337 -0.000000159 28 6 0.000000705 0.000000808 -0.000000245 29 6 0.000000297 0.000000157 0.000000714 30 6 0.000000597 -0.000000130 0.000000013 31 6 0.000000364 0.000001070 0.000000013 32 1 -0.000000256 0.000000809 0.000001406 33 1 -0.000000675 0.000000257 0.000000408 34 1 -0.000000149 0.000000465 -0.000000328 35 1 0.000000572 -0.000000595 -0.000000293 36 1 -0.000000029 -0.000000888 -0.000001047 37 1 -0.000000697 -0.000000606 -0.000000419 38 1 -0.000000669 -0.000000390 0.000000494 39 1 0.000000297 0.000000403 0.000000293 40 1 0.000000212 0.000000121 0.000000002 41 1 0.000000848 0.000000308 0.000000467 42 1 0.000000655 0.000000414 0.000000174 43 1 0.000000310 -0.000000252 -0.000000030 44 1 0.000000245 -0.000000482 -0.000000004 45 1 -0.000000140 0.000000056 -0.000001739 46 1 0.000001251 -0.000000353 -0.000000248 47 1 0.000000307 -0.000000923 -0.000000645 48 1 0.000000895 0.000000111 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001739 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001760 RMS 0.000000373 Search for a local minimum. Step number 194 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= -2.42D-10 DEPred=-3.38D-10 R= 7.17D-01 Trust test= 7.17D-01 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00184 0.00245 0.00357 0.00363 0.00430 Eigenvalues --- 0.00668 0.00717 0.00825 0.01176 0.01396 Eigenvalues --- 0.01493 0.01741 0.01760 0.01932 0.01975 Eigenvalues --- 0.01987 0.02038 0.02055 0.02099 0.02116 Eigenvalues --- 0.02142 0.02182 0.02207 0.02227 0.02251 Eigenvalues --- 0.02279 0.02319 0.02358 0.02387 0.02550 Eigenvalues --- 0.02711 0.03130 0.03817 0.04018 0.04413 Eigenvalues --- 0.04538 0.04856 0.05030 0.05089 0.05502 Eigenvalues --- 0.05547 0.05650 0.06025 0.06433 0.06555 Eigenvalues --- 0.07210 0.07467 0.08095 0.09025 0.10331 Eigenvalues --- 0.10917 0.11982 0.12868 0.13483 0.14039 Eigenvalues --- 0.14510 0.14772 0.15032 0.15189 0.15279 Eigenvalues --- 0.15609 0.15751 0.15871 0.16080 0.16609 Eigenvalues --- 0.17684 0.18130 0.18476 0.19086 0.19670 Eigenvalues --- 0.20519 0.20726 0.21386 0.21660 0.21837 Eigenvalues --- 0.22024 0.22348 0.22759 0.23307 0.23489 Eigenvalues --- 0.23867 0.24598 0.24874 0.25527 0.25744 Eigenvalues --- 0.26391 0.27668 0.28365 0.29420 0.29678 Eigenvalues --- 0.30801 0.32066 0.32306 0.32974 0.33271 Eigenvalues --- 0.33603 0.33853 0.34305 0.34421 0.34662 Eigenvalues --- 0.35033 0.35185 0.35385 0.35523 0.35542 Eigenvalues --- 0.35702 0.35878 0.36121 0.36564 0.36975 Eigenvalues --- 0.37168 0.37755 0.38813 0.39528 0.40018 Eigenvalues --- 0.41436 0.41950 0.42877 0.43509 0.44539 Eigenvalues --- 0.45370 0.45745 0.45992 0.46855 0.47348 Eigenvalues --- 0.47393 0.48241 0.48361 0.49208 0.49573 Eigenvalues --- 0.50792 0.51606 0.52803 0.54391 0.54944 Eigenvalues --- 0.58213 0.62803 1.23190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.03612125D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83897130D-03 Quartic linear search produced a step of -0.22843. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 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0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02518 -0.00000 -0.00000 -0.00001 -0.00001 -0.02519 D106 3.10742 0.00000 -0.00000 -0.00000 -0.00000 3.10742 D107 -3.13268 -0.00000 0.00000 -0.00001 -0.00001 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 -0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D111 0.01284 0.00000 -0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 -0.00000 0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13379 0.00000 -0.00000 0.00001 0.00001 3.13380 D122 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00103 D123 -0.00787 0.00000 -0.00000 0.00001 0.00001 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00000 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.415061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932661 6.655192 2 9 0 -2.048457 10.786323 2.831780 3 9 0 2.369590 9.510065 -0.033301 4 8 0 1.063259 8.401866 4.432472 5 7 0 1.116157 11.122831 5.115052 6 7 0 2.082055 10.826795 6.007289 7 7 0 2.796596 12.409257 4.554805 8 7 0 -0.504009 7.371627 6.474171 9 7 0 3.790340 4.335403 11.992556 10 6 0 3.063905 11.625421 5.630492 11 6 0 1.562597 12.059141 4.254259 12 6 0 -0.124549 10.393504 5.118204 13 6 0 -0.076256 9.167878 4.167953 14 6 0 -1.366546 8.305735 4.350766 15 6 0 -1.345548 7.084252 3.427066 16 6 0 -1.491308 7.859257 5.778579 17 6 0 -2.204451 7.262029 8.025260 18 6 0 -0.879868 7.033828 7.754589 19 6 0 3.001857 4.797999 11.275755 20 6 0 0.115778 6.469314 8.673838 21 6 0 -0.119561 6.404968 10.053563 22 6 0 0.820883 5.856424 10.908800 23 6 0 2.028330 5.364747 10.395352 24 6 0 2.278105 5.434433 9.019400 25 6 0 1.328992 5.981823 8.171417 26 6 0 0.036604 9.654007 2.730893 27 6 0 1.163762 9.344268 1.971470 28 6 0 1.277959 9.821957 0.674981 29 6 0 0.301315 10.612547 0.089009 30 6 0 -0.827805 10.929823 0.836437 31 6 0 -0.939404 10.449645 2.130136 32 1 0 4.007936 11.647176 6.157371 33 1 0 0.960234 12.445473 3.443390 34 1 0 0.944306 8.018627 5.319621 35 1 0 -2.230679 8.930539 4.106711 36 1 0 -2.751810 7.052567 8.932898 37 1 0 -1.038877 6.806151 10.468496 38 1 0 0.634316 5.812753 11.976570 39 1 0 3.215029 5.056867 8.623781 40 1 0 1.516970 6.032224 7.104690 41 1 0 1.949472 8.739799 2.406816 42 1 0 0.429800 10.968734 -0.926752 43 1 0 -1.624428 11.544374 0.431899 44 1 0 -0.941873 11.060914 4.837142 45 1 0 -0.279919 10.058416 6.145528 46 1 0 -0.449791 6.490513 3.621303 47 1 0 -2.227585 6.459934 3.592034 48 1 0 -1.333198 7.398118 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646095 4.234457 4.783067 0.000000 5 N 5.422761 3.916803 5.538740 2.805773 0.000000 6 N 5.875146 5.210243 6.189118 3.065661 1.347845 7 N 7.611270 5.392334 5.444112 4.367906 2.189211 8 N 2.554530 5.226134 7.428167 2.772410 4.306236 9 N 9.348536 12.634308 13.168785 9.007106 10.025991 10 C 7.164583 5.888389 6.085668 3.978586 2.076536 11 C 6.596567 4.084510 5.052939 3.695505 1.347943 12 C 4.077563 3.013879 5.791303 2.418209 1.439193 13 C 4.024874 2.879982 4.873375 1.398299 2.478041 14 C 2.843207 2.987580 5.884655 2.433079 3.831967 15 C 3.720680 3.814941 5.626807 2.923919 5.021893 16 C 1.737435 4.190675 7.170051 2.938068 4.229664 17 C 1.715597 6.278314 9.534984 4.988515 5.865283 18 C 2.543125 6.299275 8.794427 4.084573 5.260344 19 C 8.189817 11.518091 12.267765 7.973490 9.028490 20 C 3.982412 7.579586 9.494214 4.756223 5.943142 21 C 4.703171 8.664356 10.843538 6.081392 6.940758 22 C 6.076481 9.888138 11.639465 6.962819 7.835161 23 C 6.764796 10.159789 11.227507 6.761020 7.865695 24 C 6.291200 9.254648 9.928269 5.596554 6.996566 25 C 4.975422 7.937387 8.991592 4.461719 5.984700 26 C 5.246045 2.374825 3.619987 2.348882 3.001181 27 C 6.417180 3.624639 2.345338 2.637187 3.612155 28 C 7.585797 4.080052 1.338132 4.022623 4.629545 29 C 7.818349 3.615856 2.346953 4.932884 5.117174 30 C 6.893054 2.343497 3.604926 4.785202 4.703486 31 C 5.569075 1.354863 4.063583 3.674889 3.686221 32 H 7.937932 6.962795 6.750987 4.709398 3.118294 33 H 6.803104 3.489852 4.763432 4.164091 2.137322 34 H 4.155316 4.775576 5.736688 0.973682 3.115680 35 H 2.840151 2.258891 6.215949 3.351961 4.126040 36 H 2.453374 7.187439 10.614176 6.052205 6.790004 37 H 4.428948 8.670667 11.367345 6.587782 7.206751 38 H 6.778182 10.749924 12.685357 7.987548 8.689622 39 H 7.116374 9.699393 9.771939 5.778079 7.315215 40 H 4.911492 7.319254 7.985815 3.600250 5.480291 41 H 6.564638 4.511351 2.593063 2.236706 3.702404 42 H 8.854141 4.505728 2.586263 5.975898 6.082616 43 H 7.323764 2.552229 4.506329 5.753574 5.442465 44 H 4.157452 2.306818 6.090331 3.354825 2.077631 45 H 3.481507 3.826030 6.745258 2.735479 2.035654 46 H 4.211275 4.651135 5.515680 2.569160 5.112909 47 H 3.483175 4.396330 6.601543 3.912428 5.936565 48 H 4.615694 3.492194 4.898582 3.310921 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340955 6.321050 0.000000 9 N 8.993322 11.022467 7.623166 0.000000 10 C 1.320533 1.357555 5.615743 9.702986 0.000000 11 C 2.204910 1.317445 5.583158 11.157966 2.082320 12 C 2.418122 3.593572 3.333823 9.964118 3.456342 13 C 3.285342 4.348502 2.954341 9.976362 4.247253 14 C 4.581775 5.849126 2.474950 10.037628 5.682158 15 C 5.693211 6.839943 3.174212 10.358626 6.702282 16 C 4.650540 6.370733 1.302456 8.884079 5.912351 17 C 5.929073 7.971730 2.304212 7.761578 7.247736 18 C 5.119829 7.256048 1.376535 6.859498 6.414660 19 C 8.059104 10.156010 6.478416 1.161681 8.859263 20 C 5.473972 7.709483 2.456998 5.391649 6.673743 21 C 6.385296 8.648225 3.727503 4.830126 7.546598 22 C 7.093656 9.338967 4.870022 3.507949 8.134679 23 C 7.006565 9.182992 5.080942 2.591387 7.935512 24 C 6.179710 8.297566 4.239230 3.512034 7.101444 25 C 5.359507 7.519684 2.858687 4.834257 6.427785 26 C 4.036592 4.305300 4.417426 11.320622 4.632354 27 C 4.396474 4.328270 5.191059 11.506947 4.711969 28 C 5.485415 4.904428 6.542945 12.825827 5.567691 29 C 6.184091 5.421986 7.205720 13.902168 6.274222 30 C 5.934274 5.399191 6.674552 13.757639 6.213874 31 C 4.929886 4.865880 5.341760 12.530833 5.446230 32 H 2.098706 2.148565 6.224012 9.357284 1.081327 33 H 3.232983 2.146806 6.088805 12.119033 3.143459 34 H 3.106954 4.826339 1.961940 8.135976 4.195033 35 H 5.080124 6.129906 3.319106 10.934098 6.133263 36 H 6.794868 8.868293 3.346602 7.716490 8.101816 37 H 6.768173 9.004298 4.069458 5.634597 7.966459 38 H 7.928990 10.162279 5.831147 3.484724 8.942187 39 H 6.435972 8.413637 4.879567 3.492870 7.220008 40 H 4.950911 6.986122 2.505176 5.651429 5.987497 41 H 4.163717 4.335481 4.943161 10.708591 4.467759 42 H 7.129587 6.142010 8.281596 14.906469 7.096985 43 H 6.733344 6.106704 7.428069 14.660757 7.000887 44 H 3.250876 3.984205 4.059856 10.900747 4.122418 45 H 2.487658 4.185904 2.716074 9.138250 3.728529 46 H 5.559363 6.814835 2.986328 9.628140 6.538362 47 H 6.593628 7.846258 3.479743 10.549778 7.670557 48 H 6.047752 6.848026 4.177149 11.314928 6.911496 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324559 1.551602 0.000000 14 C 4.762064 2.547606 1.562549 0.000000 15 C 5.821605 3.911769 2.549806 1.531563 0.000000 16 C 5.411923 2.954071 2.511767 1.501186 2.480220 17 C 7.171010 4.752168 4.800030 3.910667 4.681101 18 C 6.593309 4.336871 4.250167 3.666145 4.352799 19 C 10.202797 8.888168 8.893339 8.907449 9.258986 20 C 7.271322 5.300901 5.255675 4.925310 5.481080 21 C 8.272319 6.345566 6.501996 6.139200 6.773104 22 C 9.127253 7.416868 7.563703 7.334288 7.885260 23 C 9.096419 7.600761 7.594313 7.530712 7.930748 24 C 8.191781 6.751626 6.558823 6.582097 6.864908 25 C 7.234120 5.558580 5.305977 5.221482 5.556742 26 C 3.230165 2.504412 1.521249 2.531927 2.999774 27 C 3.569416 3.558452 2.528497 3.625198 3.677373 28 C 4.230514 4.694244 3.802969 4.775325 4.685274 29 C 4.586151 5.051945 4.343664 5.125009 5.128708 30 C 4.320982 4.372155 3.842951 4.418890 4.665601 31 C 3.655459 3.097691 2.557469 3.116087 3.629443 32 H 3.125897 4.441733 5.175455 6.581345 7.545504 33 H 1.081481 2.862225 3.513109 4.834735 5.836059 34 H 4.224101 2.612098 1.920590 2.522132 3.114203 35 H 4.919234 2.756659 2.168321 1.093923 2.157348 36 H 8.097502 5.711063 5.859848 4.948264 5.682672 37 H 8.542735 6.506207 6.797149 6.307357 7.053590 38 H 9.975628 8.282291 8.528557 8.268694 8.867390 39 H 8.417547 7.205660 6.898360 7.057240 7.205206 40 H 6.667141 5.065715 4.582043 4.589947 4.777624 41 H 3.818475 3.793142 2.718167 3.868246 3.826082 42 H 5.414341 6.097514 5.427264 6.178237 6.098917 43 H 5.003254 5.053276 4.690701 5.090462 5.379730 44 H 2.758365 1.091994 2.186480 2.829827 4.238527 45 H 3.312803 1.091705 2.178380 2.733829 4.167884 46 H 5.954826 4.192831 2.758013 2.160460 1.092078 47 H 6.793758 4.714332 3.506117 2.173487 1.093150 48 H 5.798511 4.234341 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731674 6.613834 5.697836 0.000000 20 C 3.591266 2.536239 1.467994 4.229979 0.000000 21 C 4.719336 3.032380 2.501762 3.717440 1.401130 22 C 5.973000 4.409441 3.771986 2.451850 2.422367 23 C 6.318626 5.208978 4.268147 1.429709 2.800275 24 C 5.530928 4.941835 3.759070 2.453570 2.421993 25 C 4.147834 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226894 5.739580 10.265876 6.742932 27 C 4.873267 7.233876 6.554314 10.517456 7.367861 28 C 6.129253 8.526841 7.908902 11.856998 8.750577 29 C 6.570031 8.971562 8.541870 12.893611 9.534154 30 C 5.856055 8.187005 7.939919 12.698226 9.067047 31 C 4.508419 6.820098 6.580716 11.450633 7.731525 32 H 6.688311 7.830216 6.908308 8.609371 6.949227 33 H 5.700574 7.607684 7.159491 11.135440 7.986561 34 H 2.483597 4.219905 3.197891 7.076828 3.786502 35 H 2.118834 4.259066 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211996 6.608839 2.937747 37 H 4.827945 2.745139 2.728079 4.583871 2.160437 38 H 6.864514 5.076598 4.648538 2.669479 3.407051 39 H 6.172371 5.881473 4.629476 2.673093 3.406298 40 H 3.761164 4.026020 2.677762 4.596302 2.148630 41 H 4.897255 7.141834 6.286031 9.762346 6.913256 42 H 7.636816 10.040790 9.621039 13.913828 10.607295 43 H 6.494983 8.736936 8.632566 13.583274 9.834333 44 H 3.382129 5.117590 4.973205 9.809835 6.076319 45 H 2.537404 3.880335 3.478095 8.047439 4.408013 46 H 2.758995 4.803010 4.190968 8.565577 5.084134 47 H 2.698367 4.505261 4.412772 9.441857 5.596085 48 H 3.433131 5.713486 5.405729 10.231501 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012623 9.050684 9.006035 7.897750 6.689881 27 C 8.695208 9.599921 9.356595 8.136454 7.054976 28 C 10.079022 10.984781 10.719860 9.480505 8.422932 29 C 10.824657 11.830407 11.693704 10.510587 9.371502 30 C 10.292295 11.397809 11.423679 10.334741 9.106943 31 C 8.933770 10.062864 10.147780 9.108604 7.848830 32 H 7.726402 8.140405 7.832511 7.055614 6.582503 33 H 9.019315 9.958279 9.980345 9.054465 8.016794 34 H 5.113307 5.994103 5.829342 4.705894 3.525520 35 H 6.797086 8.064157 8.390533 7.529037 6.155324 36 H 2.933259 4.254302 5.276102 5.284495 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258636 9.048276 8.672596 7.399981 6.420441 42 H 11.903657 12.898408 12.733813 11.531290 10.414149 43 H 11.011564 12.169543 12.280100 11.238609 9.978217 44 H 7.040247 8.188959 8.494829 7.714715 6.486246 45 H 5.352208 6.446492 6.739402 6.015301 4.828191 46 H 6.441299 7.424573 7.300423 6.139720 4.911860 47 H 6.796921 7.949367 8.099221 7.128057 5.817953 48 H 7.831936 8.930471 8.926174 7.808719 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611145 5.560079 6.390680 7.185716 7.225740 33 H 3.025396 3.438814 3.827254 3.878875 3.505778 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988180 5.038062 4.081652 36 H 7.280632 8.309337 9.596965 10.010464 9.180827 37 H 8.314893 9.137457 10.505987 11.136361 10.479780 38 H 10.029708 10.623274 12.008910 12.824314 12.346043 39 H 8.121712 8.175741 9.467932 10.592339 10.558354 40 H 5.868466 6.119178 7.467286 8.466224 8.293096 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402540 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715343 3.948753 4.877116 4.928623 4.004477 45 H 3.453037 4.474035 5.692959 6.109527 5.407955 46 H 3.322214 3.670071 4.771211 5.480185 5.254127 47 H 4.008768 4.737811 5.665796 5.992555 5.434392 48 H 2.662397 3.192084 3.949813 4.272458 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490676 0.000000 33 H 3.052308 4.158300 0.000000 34 H 4.430692 4.822241 4.808062 0.000000 35 H 2.807476 7.106732 4.793399 3.518986 0.000000 36 H 7.816810 8.631810 8.543851 5.258356 5.204847 37 H 9.100176 8.215330 9.227703 5.649250 6.812175 38 H 10.996801 8.904206 10.812694 7.019754 8.936636 39 H 9.407911 7.081246 9.301185 4.984544 8.066287 40 H 7.091796 6.215304 7.405729 2.731338 5.606512 41 H 3.368342 5.172695 3.973046 3.164630 4.516601 42 H 3.389503 7.965434 4.643303 6.927122 6.047159 43 H 2.133471 8.032131 4.069587 6.551269 4.550156 44 H 2.775165 5.156289 2.734512 3.611920 2.594812 45 H 4.087953 4.572745 3.812817 2.518251 3.038807 46 H 4.258876 7.272835 6.122203 2.676364 3.059560 47 H 4.440085 8.507065 6.783138 3.933825 2.523646 48 H 3.086980 7.800574 5.644991 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299328 4.955672 4.297981 0.000000 40 H 4.754569 4.294940 4.956053 2.478379 0.000000 41 H 8.218184 8.812487 10.093435 7.335958 5.439489 42 H 11.075725 12.220302 13.896823 11.572396 9.489737 43 H 9.680615 11.114267 13.085597 11.515860 9.207514 44 H 6.009819 7.058652 8.999944 8.225998 6.039487 45 H 4.786940 5.462719 7.270662 6.585734 4.512097 46 H 5.816204 6.879731 8.452522 6.364827 4.026432 47 H 5.399152 6.987033 8.883117 7.543813 5.152026 48 H 6.713364 8.115235 9.923415 8.071536 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433276 5.925577 4.483948 0.000000 45 H 4.548286 7.165858 6.054861 1.776249 0.000000 46 H 3.505813 6.443054 6.090451 4.754890 4.373842 47 H 4.904114 6.914507 6.016793 4.936838 4.823153 48 H 3.546369 5.176255 4.590454 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5089244238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4715090336 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000000893 -0.000000727 2 9 0.000000111 -0.000000470 -0.000000230 3 9 0.000000594 0.000000906 0.000000519 4 8 0.000000310 0.000000150 -0.000000019 5 7 -0.000000660 -0.000000155 0.000000774 6 7 -0.000000837 0.000000406 0.000000256 7 7 -0.000000229 0.000000543 0.000000739 8 7 0.000000238 -0.000000263 -0.000000096 9 7 -0.000000510 0.000000503 0.000000087 10 6 -0.000000783 0.000000824 0.000000697 11 6 -0.000000729 0.000000479 0.000000435 12 6 -0.000000270 0.000000142 0.000000037 13 6 0.000000041 0.000000250 -0.000000185 14 6 0.000000419 -0.000000495 -0.000000300 15 6 0.000000624 -0.000000420 -0.000000602 16 6 -0.000000452 -0.000000230 -0.000000462 17 6 -0.000000131 -0.000000665 -0.000000637 18 6 -0.000000133 -0.000000576 -0.000000199 19 6 0.000000235 -0.000000197 0.000000565 20 6 -0.000000263 -0.000000192 -0.000000337 21 6 -0.000000286 -0.000000481 -0.000000127 22 6 -0.000000322 -0.000000302 -0.000000069 23 6 -0.000000248 0.000000165 -0.000000031 24 6 0.000000126 0.000000180 0.000000249 25 6 0.000000182 0.000000007 -0.000000012 26 6 0.000000410 0.000000099 -0.000000044 27 6 0.000000470 0.000000363 0.000000071 28 6 0.000000516 0.000000611 0.000000251 29 6 0.000000593 0.000000327 0.000000237 30 6 0.000000442 -0.000000009 -0.000000193 31 6 -0.000000146 -0.000000043 0.000000166 32 1 -0.000000717 0.000000751 0.000000902 33 1 -0.000000596 0.000000350 0.000000313 34 1 0.000000118 0.000000092 0.000000200 35 1 0.000000025 -0.000000384 -0.000000454 36 1 -0.000000400 -0.000000974 -0.000000486 37 1 -0.000000559 -0.000000633 -0.000000333 38 1 -0.000000530 -0.000000432 -0.000000137 39 1 0.000000246 0.000000410 0.000000280 40 1 0.000000284 0.000000135 -0.000000089 41 1 0.000000432 0.000000621 0.000000248 42 1 0.000000602 0.000000452 0.000000202 43 1 0.000000188 -0.000000050 -0.000000155 44 1 -0.000000579 -0.000000250 -0.000000071 45 1 -0.000000343 -0.000000160 -0.000000021 46 1 0.000000801 0.000000007 -0.000000256 47 1 0.000000810 -0.000000394 -0.000000620 48 1 0.000000814 -0.000000106 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000974 RMS 0.000000431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000097 Search for a local minimum. Step number 195 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 DE= -6.37D-11 DEPred=-8.42D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00151 0.00238 0.00271 0.00367 0.00402 Eigenvalues --- 0.00644 0.00714 0.01122 0.01228 0.01456 Eigenvalues --- 0.01556 0.01663 0.01787 0.01843 0.01956 Eigenvalues --- 0.01994 0.02032 0.02045 0.02086 0.02139 Eigenvalues --- 0.02167 0.02179 0.02206 0.02223 0.02263 Eigenvalues --- 0.02274 0.02287 0.02364 0.02470 0.02509 Eigenvalues --- 0.02742 0.03113 0.03458 0.03814 0.04271 Eigenvalues --- 0.04741 0.04863 0.05085 0.05179 0.05510 Eigenvalues --- 0.05599 0.05615 0.05728 0.06337 0.06934 Eigenvalues --- 0.07111 0.07561 0.08254 0.09174 0.10481 Eigenvalues --- 0.10988 0.12237 0.13204 0.13688 0.13787 Eigenvalues --- 0.14460 0.14874 0.14972 0.15261 0.15309 Eigenvalues --- 0.15596 0.15695 0.15863 0.16039 0.16388 Eigenvalues --- 0.17368 0.18422 0.18629 0.18955 0.19919 Eigenvalues --- 0.20767 0.21056 0.21501 0.21764 0.22038 Eigenvalues --- 0.22348 0.22574 0.22990 0.23425 0.23496 Eigenvalues --- 0.24049 0.24793 0.24974 0.25716 0.25965 Eigenvalues --- 0.26564 0.26861 0.28702 0.28825 0.30462 Eigenvalues --- 0.31005 0.31223 0.32434 0.32954 0.33565 Eigenvalues --- 0.33933 0.34099 0.34280 0.34615 0.34755 Eigenvalues --- 0.34971 0.35262 0.35311 0.35451 0.35670 Eigenvalues --- 0.35810 0.36094 0.36470 0.36858 0.37240 Eigenvalues --- 0.37393 0.38117 0.38493 0.39602 0.40281 Eigenvalues --- 0.41240 0.42054 0.43179 0.43818 0.44472 Eigenvalues --- 0.45122 0.45404 0.46568 0.46769 0.47595 Eigenvalues --- 0.47826 0.48223 0.48742 0.48876 0.50645 Eigenvalues --- 0.51412 0.52364 0.54364 0.55093 0.56589 Eigenvalues --- 0.60568 0.65779 1.24457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.66488468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50954294D-03 Quartic linear search produced a step of -0.12867. Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 0.00000 2.77411 R32 2.70176 0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 -0.00000 2.21156 A15 1.95209 0.00000 -0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 -0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 -0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 -0.00000 0.00000 0.00000 2.14003 A41 2.16074 0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 0.00000 2.08478 A47 2.20883 0.00000 -0.00000 0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 0.00000 2.11808 A49 2.09056 0.00000 -0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 -0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 -0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 -0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 -0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 -0.00000 -0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 -0.00000 0.00000 0.00000 -3.10852 D5 1.17170 0.00000 -0.00000 0.00000 0.00000 1.17170 D6 -0.94569 -0.00000 0.00000 0.00000 0.00000 -0.94569 D7 -3.04305 0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 -0.00000 -0.00000 -0.00000 3.06965 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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=-3.389272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932666 6.655195 2 9 0 -2.048458 10.786320 2.831778 3 9 0 2.369588 9.510062 -0.033302 4 8 0 1.063261 8.401873 4.432474 5 7 0 1.116154 11.122839 5.115053 6 7 0 2.082049 10.826807 6.007296 7 7 0 2.796600 12.409255 4.554803 8 7 0 -0.504007 7.371631 6.474173 9 7 0 3.790334 4.335386 11.992554 10 6 0 3.063902 11.625428 5.630498 11 6 0 1.562601 12.059141 4.254255 12 6 0 -0.124550 10.393510 5.118203 13 6 0 -0.076256 9.167883 4.167953 14 6 0 -1.366544 8.305738 4.350767 15 6 0 -1.345544 7.084254 3.427067 16 6 0 -1.491306 7.859260 5.778580 17 6 0 -2.204449 7.262032 8.025262 18 6 0 -0.879867 7.033831 7.754591 19 6 0 3.001854 4.797987 11.275754 20 6 0 0.115779 6.469315 8.673839 21 6 0 -0.119561 6.404966 10.053564 22 6 0 0.820882 5.856418 10.908800 23 6 0 2.028329 5.364741 10.395352 24 6 0 2.278105 5.434431 9.019400 25 6 0 1.328993 5.981823 8.171418 26 6 0 0.036605 9.654009 2.730893 27 6 0 1.163762 9.344269 1.971469 28 6 0 1.277957 9.821954 0.674979 29 6 0 0.301310 10.612540 0.089005 30 6 0 -0.827809 10.929816 0.836433 31 6 0 -0.939406 10.449642 2.130134 32 1 0 4.007931 11.647183 6.157379 33 1 0 0.960242 12.445469 3.443381 34 1 0 0.944309 8.018635 5.319624 35 1 0 -2.230678 8.930539 4.106711 36 1 0 -2.751809 7.052570 8.932900 37 1 0 -1.038876 6.806149 10.468498 38 1 0 0.634315 5.812744 11.976570 39 1 0 3.215028 5.056864 8.623780 40 1 0 1.516972 6.032227 7.104691 41 1 0 1.949473 8.739803 2.406816 42 1 0 0.429794 10.968723 -0.926757 43 1 0 -1.624434 11.544364 0.431893 44 1 0 -0.941876 11.060919 4.837140 45 1 0 -0.279920 10.058423 6.145527 46 1 0 -0.449785 6.490517 3.621306 47 1 0 -2.227580 6.459935 3.592035 48 1 0 -1.333192 7.398120 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646095 4.234456 4.783067 0.000000 5 N 5.422760 3.916805 5.538746 2.805773 0.000000 6 N 5.875141 5.210244 6.189129 3.065664 1.347844 7 N 7.611269 5.392339 5.444113 4.367898 2.189211 8 N 2.554530 5.226134 7.428168 2.772412 4.306239 9 N 9.348536 12.634313 13.168790 9.007111 10.026005 10 C 7.164579 5.888392 6.085678 3.978584 2.076536 11 C 6.596567 4.084515 5.052937 3.695498 1.347943 12 C 4.077563 3.013878 5.791305 2.418210 1.439193 13 C 4.024874 2.879981 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884653 2.433079 3.831969 15 C 3.720683 3.814938 5.626803 2.923920 5.021894 16 C 1.737434 4.190673 7.170051 2.938069 4.229665 17 C 1.715597 6.278314 9.534984 4.988517 5.865284 18 C 2.543125 6.299275 8.794428 4.084574 5.260346 19 C 8.189818 11.518095 12.267770 7.973495 9.028502 20 C 3.982412 7.579587 9.494215 4.756225 5.943147 21 C 4.703171 8.664358 10.843540 6.081394 6.940764 22 C 6.076481 9.888141 11.639468 6.962822 7.835169 23 C 6.764797 10.159792 11.227510 6.761024 7.865705 24 C 6.291200 9.254650 9.928271 5.596557 6.996574 25 C 4.975422 7.937387 8.991593 4.461721 5.984706 26 C 5.246045 2.374825 3.619987 2.348882 3.001184 27 C 6.417180 3.624638 2.345338 2.637187 3.612159 28 C 7.585796 4.080052 1.338132 4.022623 4.629550 29 C 7.818348 3.615856 2.346953 4.932884 5.117180 30 C 6.893052 2.343497 3.604925 4.785202 4.703492 31 C 5.569073 1.354863 4.063583 3.674888 3.686226 32 H 7.937927 6.962799 6.751000 4.709396 3.118294 33 H 6.803107 3.489858 4.763423 4.164083 2.137322 34 H 4.155316 4.775575 5.736689 0.973682 3.115680 35 H 2.840151 2.258889 6.215948 3.351961 4.126041 36 H 2.453375 7.187439 10.614177 6.052207 6.790006 37 H 4.428949 8.670670 11.367347 6.587784 7.206756 38 H 6.778182 10.749928 12.685361 7.987551 8.689631 39 H 7.116375 9.699394 9.771941 5.778082 7.315223 40 H 4.911493 7.319254 7.985815 3.600252 5.480295 41 H 6.564639 4.511350 2.593063 2.236707 3.702408 42 H 8.854139 4.505728 2.586263 5.975898 6.082624 43 H 7.323762 2.552229 4.506329 5.753573 5.442471 44 H 4.157451 2.306818 6.090333 3.354825 2.077632 45 H 3.481506 3.826029 6.745260 2.735479 2.035652 46 H 4.211277 4.651133 5.515676 2.569161 5.112910 47 H 3.483179 4.396326 6.601538 3.912429 5.936566 48 H 4.615696 3.492191 4.898576 3.310920 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321048 0.000000 9 N 8.993337 11.022478 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702998 0.000000 11 C 2.204910 1.317445 5.583159 11.157978 2.082320 12 C 2.418121 3.593573 3.333826 9.964130 3.456341 13 C 3.285344 4.348499 2.954343 9.976368 4.247253 14 C 4.581776 5.849124 2.474950 10.037629 5.682157 15 C 5.693213 6.839940 3.174212 10.358624 6.702282 16 C 4.650539 6.370732 1.302456 8.884081 5.912349 17 C 5.929071 7.971731 2.304212 7.761578 7.247734 18 C 5.119829 7.256048 1.376535 6.859498 6.414659 19 C 8.059117 10.156019 6.478417 1.161681 8.859273 20 C 5.473976 7.709485 2.456998 5.391649 6.673744 21 C 6.385299 8.648228 3.727503 4.830127 7.546600 22 C 7.093663 9.338973 4.870022 3.507949 8.134684 23 C 7.006575 9.182997 5.080943 2.591387 7.935518 24 C 6.179719 8.297568 4.239231 3.512034 7.101449 25 C 5.359513 7.519684 2.858688 4.834257 6.427788 26 C 4.036597 4.305299 4.417427 11.320628 4.632357 27 C 4.396483 4.328269 5.191060 11.506952 4.711975 28 C 5.485426 4.904430 6.542945 12.825832 5.567700 29 C 6.184101 5.421993 7.205720 13.902174 6.274233 30 C 5.934282 5.399200 6.674552 13.757645 6.213884 31 C 4.929891 4.865885 5.341760 12.530838 5.446237 32 H 2.098706 2.148565 6.224010 9.357296 1.081327 33 H 3.232983 2.146807 6.088806 12.119044 3.143459 34 H 3.106956 4.826332 1.961942 8.135981 4.195030 35 H 5.080124 6.129908 3.319106 10.934100 6.133264 36 H 6.794866 8.868294 3.346602 7.716490 8.101813 37 H 6.768175 9.004302 4.069458 5.634598 7.966460 38 H 7.928997 10.162286 5.831147 3.484724 8.942193 39 H 6.435983 8.413639 4.879568 3.492870 7.220015 40 H 4.950918 6.986119 2.505177 5.651430 5.987498 41 H 4.163726 4.335476 4.943163 10.708596 4.467763 42 H 7.129599 6.142019 8.281596 14.906475 7.096998 43 H 6.733351 6.106715 7.428069 14.660763 7.000897 44 H 3.250876 3.984209 4.059859 10.900760 4.122420 45 H 2.487653 4.185904 2.716078 9.138263 3.728526 46 H 5.559366 6.814829 2.986328 9.628136 6.538361 47 H 6.593630 7.846255 3.479743 10.549774 7.670556 48 H 6.047754 6.848022 4.177149 11.314925 6.911496 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324556 1.551602 0.000000 14 C 4.762063 2.547607 1.562549 0.000000 15 C 5.821602 3.911770 2.549807 1.531563 0.000000 16 C 5.411924 2.954072 2.511768 1.501186 2.480221 17 C 7.171013 4.752171 4.800032 3.910668 4.681103 18 C 6.593311 4.336876 4.250169 3.666145 4.352799 19 C 10.202806 8.888179 8.893345 8.907450 9.258983 20 C 7.271326 5.300907 5.255678 4.925310 5.481079 21 C 8.272324 6.345573 6.501999 6.139201 6.773103 22 C 9.127261 7.416877 7.563707 7.334289 7.885259 23 C 9.096426 7.600771 7.594317 7.530713 7.930746 24 C 8.191785 6.751634 6.558827 6.582098 6.864906 25 C 7.234122 5.558587 5.305980 5.221482 5.556740 26 C 3.230164 2.504413 1.521249 2.531927 2.999772 27 C 3.569413 3.558453 2.528498 3.625198 3.677370 28 C 4.230513 4.694246 3.802969 4.775324 4.685269 29 C 4.586155 5.051947 4.343663 5.125006 5.128703 30 C 4.320989 4.372156 3.842951 4.418887 4.665596 31 C 3.655464 3.097692 2.557468 3.116085 3.629439 32 H 3.125897 4.441732 5.175454 6.581345 7.545504 33 H 1.081481 2.862226 3.513105 4.834735 5.836055 34 H 4.224096 2.612099 1.920590 2.522133 3.114204 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097506 5.711067 5.859850 4.948265 5.682674 37 H 8.542741 6.506213 6.797153 6.307358 7.053591 38 H 9.975638 8.282300 8.528561 8.268696 8.867389 39 H 8.417550 7.205668 6.898363 7.057240 7.205203 40 H 6.667140 5.065720 4.582045 4.589947 4.777622 41 H 3.818469 3.793144 2.718167 3.868246 3.826081 42 H 5.414346 6.097517 5.427263 6.178235 6.098911 43 H 5.003263 5.053278 4.690700 5.090460 5.379724 44 H 2.758370 1.091994 2.186480 2.829828 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954822 4.192832 2.758013 2.160460 1.092078 47 H 6.793756 4.714333 3.506118 2.173487 1.093150 48 H 5.798507 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719337 3.032380 2.501762 3.717440 1.401130 22 C 5.973001 4.409441 3.771986 2.451850 2.422367 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759070 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265881 6.742934 27 C 4.873268 7.233877 6.554315 10.517461 7.367862 28 C 6.129252 8.526841 7.908903 11.857002 8.750578 29 C 6.570030 8.971562 8.541870 12.893616 9.534155 30 C 5.856053 8.187005 7.939919 12.698231 9.067048 31 C 4.508418 6.820098 6.580717 11.450638 7.731526 32 H 6.688308 7.830211 6.908305 8.609381 6.949226 33 H 5.700575 7.607689 7.159494 11.135449 7.986566 34 H 2.483599 4.219906 3.197893 7.076832 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491325 1.080408 2.211997 6.608839 2.937747 37 H 4.827946 2.745140 2.728079 4.583871 2.160437 38 H 6.864515 5.076598 4.648538 2.669479 3.407051 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286032 9.762350 6.913257 42 H 7.636815 10.040790 9.621039 13.913833 10.607296 43 H 6.494981 8.736936 8.632566 13.583279 9.834335 44 H 3.382130 5.117593 4.973209 9.809846 6.076325 45 H 2.537405 3.880338 3.478100 8.047451 4.408020 46 H 2.758996 4.803011 4.190967 8.565574 5.084132 47 H 2.698368 4.505264 4.412773 9.441853 5.596084 48 H 3.433132 5.713487 5.405729 10.231499 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050688 9.006038 7.897752 6.689882 27 C 8.695210 9.599925 9.356598 8.136456 7.054977 28 C 10.079024 10.984784 10.719863 9.480507 8.422933 29 C 10.824659 11.830411 11.693707 10.510589 9.371503 30 C 10.292297 11.397812 11.423682 10.334743 9.106944 31 C 8.933773 10.062867 10.147783 9.108607 7.848831 32 H 7.726402 8.140408 7.832517 7.055619 6.582504 33 H 9.019322 9.958288 9.980352 9.054469 8.016796 34 H 5.113309 5.994106 5.829346 4.705897 3.525523 35 H 6.797087 8.064159 8.390534 7.529038 6.155325 36 H 2.933259 4.254302 5.276102 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048279 8.672599 7.399983 6.420442 42 H 11.903660 12.898412 12.733817 11.531292 10.414150 43 H 11.011567 12.169547 12.280103 11.238611 9.978218 44 H 7.040254 8.188968 8.494839 7.714723 6.486252 45 H 5.352216 6.446501 6.739413 6.015309 4.828199 46 H 6.441297 7.424570 7.300420 6.139717 4.911857 47 H 6.796920 7.949365 8.099219 7.128054 5.817951 48 H 7.831936 8.930470 8.926172 7.808716 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611149 5.560086 6.390691 7.185729 7.225751 33 H 3.025392 3.438806 3.827247 3.878874 3.505782 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309338 9.596966 10.010465 9.180827 37 H 8.314896 9.137460 10.505989 11.136364 10.479783 38 H 10.029712 10.623278 12.008913 12.824318 12.346047 39 H 8.121714 8.175743 9.467934 10.592341 10.558356 40 H 5.868466 6.119178 7.467285 8.466224 8.293095 41 H 2.144730 1.082704 2.149708 3.405266 3.869826 42 H 3.906594 3.402540 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948755 4.877118 4.928625 4.004480 45 H 3.453038 4.474036 5.692961 6.109529 5.407956 46 H 3.322212 3.670068 4.771206 5.480180 5.254122 47 H 4.008766 4.737808 5.665790 5.992548 5.434385 48 H 2.662393 3.192079 3.949807 4.272450 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490682 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822238 4.808056 0.000000 35 H 2.807475 7.106732 4.793402 3.518987 0.000000 36 H 7.816811 8.631806 8.543857 5.258358 5.204848 37 H 9.100179 8.215328 9.227712 5.649252 6.812177 38 H 10.996805 8.904210 10.812705 7.019757 8.936639 39 H 9.407913 7.081252 9.301187 4.984547 8.066287 40 H 7.091795 6.215305 7.405728 2.731341 5.606512 41 H 3.368342 5.172701 3.973035 3.164631 4.516601 42 H 3.389504 7.965448 4.643303 6.927122 6.047157 43 H 2.133472 8.032142 4.069595 6.551269 4.550154 44 H 2.775167 5.156290 2.734519 3.611921 2.594813 45 H 4.087953 4.572742 3.812818 2.518251 3.038807 46 H 4.258873 7.272834 6.122197 2.676365 3.059560 47 H 4.440080 8.507064 6.783136 3.933826 2.523646 48 H 3.086974 7.800574 5.644985 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299329 4.955672 4.297981 0.000000 40 H 4.754570 4.294940 4.956053 2.478379 0.000000 41 H 8.218186 8.812489 10.093439 7.335960 5.439490 42 H 11.075725 12.220305 13.896827 11.572397 9.489737 43 H 9.680615 11.114270 13.085602 11.515862 9.207514 44 H 6.009822 7.058659 8.999954 8.226006 6.039492 45 H 4.786944 5.462726 7.270672 6.585742 4.512103 46 H 5.816206 6.879731 8.452520 6.364823 4.026429 47 H 5.399155 6.987033 8.883115 7.543809 5.152024 48 H 6.713366 8.115235 9.923413 8.071533 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925579 4.483950 0.000000 45 H 4.548287 7.165860 6.054862 1.776249 0.000000 46 H 3.505812 6.443048 6.090445 4.754890 4.373844 47 H 4.904113 6.914499 6.016785 4.936839 4.823155 48 H 3.546366 5.176247 4.590447 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085127270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710973447 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000010 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000969 -0.000000665 2 9 -0.000000068 -0.000000434 -0.000000225 3 9 0.000000628 0.000000890 0.000000514 4 8 0.000000295 0.000000109 0.000000183 5 7 -0.000000377 0.000000095 0.000000288 6 7 -0.000000735 0.000000227 0.000000421 7 7 -0.000000654 0.000000580 0.000000716 8 7 0.000000343 -0.000000372 -0.000000327 9 7 -0.000000392 0.000000439 0.000000193 10 6 -0.000000676 0.000000706 0.000000667 11 6 -0.000000682 0.000000534 0.000000539 12 6 -0.000000376 -0.000000048 0.000000045 13 6 0.000000020 0.000000075 -0.000000013 14 6 0.000000384 -0.000000246 -0.000000199 15 6 0.000000680 -0.000000295 -0.000000367 16 6 -0.000000078 -0.000000300 -0.000000398 17 6 -0.000000261 -0.000000564 -0.000000685 18 6 -0.000000133 -0.000000491 -0.000000215 19 6 -0.000000117 0.000000075 0.000000213 20 6 -0.000000075 -0.000000237 -0.000000332 21 6 -0.000000404 -0.000000507 -0.000000064 22 6 -0.000000128 -0.000000361 -0.000000105 23 6 -0.000000166 0.000000046 0.000000014 24 6 0.000000085 0.000000149 0.000000395 25 6 0.000000217 0.000000024 -0.000000056 26 6 0.000000200 0.000000027 0.000000101 27 6 0.000000578 0.000000364 0.000000082 28 6 0.000000540 0.000000627 0.000000123 29 6 0.000000574 0.000000298 0.000000196 30 6 0.000000399 0.000000079 -0.000000169 31 6 -0.000000013 0.000000161 0.000000006 32 1 -0.000000785 0.000000761 0.000000905 33 1 -0.000000537 0.000000286 0.000000349 34 1 0.000000096 0.000000159 0.000000054 35 1 0.000000051 -0.000000396 -0.000000466 36 1 -0.000000311 -0.000000934 -0.000000628 37 1 -0.000000542 -0.000000630 -0.000000357 38 1 -0.000000551 -0.000000383 -0.000000162 39 1 0.000000166 0.000000436 0.000000276 40 1 0.000000240 0.000000127 -0.000000002 41 1 0.000000473 0.000000578 0.000000283 42 1 0.000000598 0.000000449 0.000000256 43 1 0.000000209 -0.000000085 -0.000000115 44 1 -0.000000505 -0.000000182 -0.000000103 45 1 -0.000000515 -0.000000273 0.000000087 46 1 0.000000824 -0.000000059 -0.000000266 47 1 0.000000791 -0.000000426 -0.000000606 48 1 0.000000797 -0.000000111 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000969 RMS 0.000000415 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 0.000000058 Search for a local minimum. Step number 196 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 157 158 159 160 161 162 163 164 165 166 167 168 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 DE= 3.55D-11 DEPred=-3.39D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00292 0.00318 0.00370 0.00468 Eigenvalues --- 0.00716 0.00797 0.01072 0.01397 0.01542 Eigenvalues --- 0.01617 0.01778 0.01797 0.01965 0.01986 Eigenvalues --- 0.02022 0.02050 0.02089 0.02130 0.02147 Eigenvalues --- 0.02177 0.02203 0.02216 0.02267 0.02278 Eigenvalues --- 0.02294 0.02373 0.02402 0.02528 0.02630 Eigenvalues --- 0.02782 0.03489 0.03727 0.04154 0.04692 Eigenvalues --- 0.04853 0.04912 0.05089 0.05246 0.05512 Eigenvalues --- 0.05569 0.05628 0.05858 0.06273 0.06988 Eigenvalues --- 0.07233 0.07624 0.08191 0.09224 0.10603 Eigenvalues --- 0.11246 0.12297 0.13116 0.13454 0.13913 Eigenvalues --- 0.14585 0.14866 0.14987 0.15243 0.15274 Eigenvalues --- 0.15625 0.15698 0.15866 0.16089 0.16561 Eigenvalues --- 0.17086 0.18684 0.18967 0.19474 0.19843 Eigenvalues --- 0.20838 0.20917 0.21487 0.21784 0.22072 Eigenvalues --- 0.22417 0.22652 0.23269 0.23445 0.23555 Eigenvalues --- 0.24032 0.24825 0.25175 0.25484 0.26105 Eigenvalues --- 0.27224 0.27724 0.29089 0.29632 0.30497 Eigenvalues --- 0.30961 0.32336 0.32557 0.33176 0.33421 Eigenvalues --- 0.33932 0.34146 0.34296 0.34657 0.34833 Eigenvalues --- 0.35029 0.35332 0.35380 0.35587 0.35730 Eigenvalues --- 0.35845 0.36184 0.36427 0.36838 0.37114 Eigenvalues --- 0.37331 0.37810 0.39116 0.39418 0.41023 Eigenvalues --- 0.41548 0.42388 0.43277 0.43739 0.44093 Eigenvalues --- 0.44910 0.45995 0.46339 0.46854 0.47548 Eigenvalues --- 0.47904 0.48242 0.48511 0.49542 0.51347 Eigenvalues --- 0.52069 0.52490 0.53138 0.54760 0.56145 Eigenvalues --- 0.60777 0.65274 1.25296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.87499752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93528298D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 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 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.669658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932660 6.655192 2 9 0 -2.048456 10.786322 2.831780 3 9 0 2.369586 9.510059 -0.033304 4 8 0 1.063261 8.401870 4.432473 5 7 0 1.116156 11.122836 5.115053 6 7 0 2.082055 10.826798 6.007288 7 7 0 2.796597 12.409261 4.554806 8 7 0 -0.504008 7.371631 6.474173 9 7 0 3.790334 4.335391 11.992557 10 6 0 3.063906 11.625424 5.630493 11 6 0 1.562597 12.059148 4.254261 12 6 0 -0.124548 10.393508 5.118204 13 6 0 -0.076255 9.167881 4.167953 14 6 0 -1.366545 8.305737 4.350766 15 6 0 -1.345545 7.084254 3.427065 16 6 0 -1.491307 7.859259 5.778579 17 6 0 -2.204451 7.262028 8.025261 18 6 0 -0.879868 7.033830 7.754590 19 6 0 3.001854 4.797990 11.275756 20 6 0 0.115779 6.469315 8.673839 21 6 0 -0.119561 6.404966 10.053564 22 6 0 0.820882 5.856420 10.908800 23 6 0 2.028330 5.364744 10.395353 24 6 0 2.278106 5.434434 9.019401 25 6 0 1.328994 5.981825 8.171418 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163762 9.344267 1.971468 28 6 0 1.277957 9.821953 0.674978 29 6 0 0.301311 10.612540 0.089005 30 6 0 -0.827807 10.929818 0.836434 31 6 0 -0.939404 10.449644 2.130135 32 1 0 4.007938 11.647176 6.157370 33 1 0 0.960234 12.445482 3.443393 34 1 0 0.944307 8.018632 5.319623 35 1 0 -2.230678 8.930540 4.106711 36 1 0 -2.751811 7.052566 8.932897 37 1 0 -1.038877 6.806149 10.468498 38 1 0 0.634314 5.812746 11.976571 39 1 0 3.215030 5.056868 8.623782 40 1 0 1.516973 6.032229 7.104692 41 1 0 1.949472 8.739799 2.406814 42 1 0 0.429795 10.968724 -0.926756 43 1 0 -1.624432 11.544367 0.431895 44 1 0 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6.278314 9.534984 4.988517 5.865286 18 C 2.543125 6.299275 8.794428 4.084574 5.260346 19 C 8.189818 11.518094 12.267771 7.973494 9.028499 20 C 3.982412 7.579585 9.494215 4.756225 5.943145 21 C 4.703172 8.664357 10.843540 6.081394 6.940763 22 C 6.076482 9.888139 11.639468 6.962821 7.835167 23 C 6.764797 10.159790 11.227510 6.761023 7.865702 24 C 6.291201 9.254648 9.928271 5.596556 6.996570 25 C 4.975423 7.937386 8.991593 4.461719 5.984703 26 C 5.246046 2.374825 3.619987 2.348882 3.001184 27 C 6.417181 3.624638 2.345338 2.637188 3.612160 28 C 7.585797 4.080052 1.338132 4.022623 4.629550 29 C 7.818348 3.615856 2.346953 4.932884 5.117179 30 C 6.893054 2.343497 3.604925 4.785202 4.703491 31 C 5.569075 1.354863 4.063583 3.674889 3.686224 32 H 7.937934 6.962796 6.750993 4.709395 3.118294 33 H 6.803109 3.489856 4.763444 4.164096 2.137323 34 H 4.155317 4.775574 5.736690 0.973682 3.115680 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187439 10.614177 6.052207 6.790008 37 H 4.428950 8.670669 11.367348 6.587785 7.206756 38 H 6.778183 10.749927 12.685361 7.987551 8.689630 39 H 7.116375 9.699393 9.771941 5.778081 7.315219 40 H 4.911493 7.319253 7.985815 3.600251 5.480292 41 H 6.564639 4.511350 2.593063 2.236708 3.702410 42 H 8.854140 4.505729 2.586262 5.975898 6.082623 43 H 7.323763 2.552230 4.506329 5.753574 5.442470 44 H 4.157455 2.306817 6.090334 3.354826 2.077632 45 H 3.481511 3.826029 6.745261 2.735479 2.035653 46 H 4.211274 4.651133 5.515676 2.569160 5.112911 47 H 3.483176 4.396326 6.601536 3.912429 5.936566 48 H 4.615694 3.492191 4.898573 3.310918 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340955 6.321050 0.000000 9 N 8.993333 11.022479 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702997 0.000000 11 C 2.204910 1.317445 5.583160 11.157977 2.082320 12 C 2.418121 3.593573 3.333825 9.964127 3.456341 13 C 3.285341 4.348503 2.954342 9.976367 4.247252 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693209 6.839944 3.174214 10.358627 6.702281 16 C 4.650540 6.370735 1.302456 8.884081 5.912351 17 C 5.929075 7.971733 2.304212 7.761578 7.247739 18 C 5.119830 7.256051 1.376535 6.859499 6.414661 19 C 8.059113 10.156020 6.478417 1.161681 8.859272 20 C 5.473974 7.709486 2.456998 5.391649 6.673745 21 C 6.385300 8.648229 3.727503 4.830126 7.546602 22 C 7.093662 9.338973 4.870022 3.507949 8.134685 23 C 7.006571 9.182998 5.080943 2.591387 7.935517 24 C 6.179713 8.297569 4.239231 3.512034 7.101446 25 C 5.359508 7.519686 2.858688 4.834257 6.427786 26 C 4.036591 4.305303 4.417427 11.320627 4.632354 27 C 4.396476 4.328276 5.191060 11.506952 4.711972 28 C 5.485419 4.904437 6.542945 12.825833 5.567697 29 C 6.184095 5.421995 7.205720 13.902174 6.274229 30 C 5.934277 5.399199 6.674552 13.757644 6.213879 31 C 4.929887 4.865885 5.341760 12.530838 5.446233 32 H 2.098706 2.148565 6.224010 9.357295 1.081327 33 H 3.232983 2.146807 6.088809 12.119045 3.143459 34 H 3.106952 4.826338 1.961941 8.135981 4.195031 35 H 5.080123 6.129908 3.319106 10.934100 6.133264 36 H 6.794872 8.868297 3.346603 7.716490 8.101819 37 H 6.768178 9.004303 4.069458 5.634597 7.966463 38 H 7.928998 10.162287 5.831147 3.484723 8.942195 39 H 6.435974 8.413640 4.879568 3.492871 7.220010 40 H 4.950910 6.986122 2.505177 5.651430 5.987495 41 H 4.163719 4.335486 4.943162 10.708597 4.467762 42 H 7.129592 6.142021 8.281595 14.906475 7.096993 43 H 6.733347 6.106712 7.428069 14.660762 7.000893 44 H 3.250877 3.984207 4.059857 10.900756 4.122419 45 H 2.487656 4.185904 2.716075 9.138259 3.728528 46 H 5.559361 6.814836 2.986329 9.628139 6.538361 47 H 6.593628 7.846259 3.479746 10.549779 7.670556 48 H 6.047748 6.848025 4.177150 11.314928 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549807 1.531563 0.000000 16 C 5.411926 2.954073 2.511769 1.501186 2.480221 17 C 7.171014 4.752172 4.800033 3.910668 4.681103 18 C 6.593312 4.336875 4.250169 3.666145 4.352800 19 C 10.202806 8.888176 8.893344 8.907451 9.258986 20 C 7.271326 5.300905 5.255677 4.925311 5.481081 21 C 8.272324 6.345571 6.501999 6.139202 6.773105 22 C 9.127260 7.416874 7.563707 7.334290 7.885261 23 C 9.096426 7.600767 7.594317 7.530713 7.930749 24 C 8.191785 6.751630 6.558826 6.582098 6.864909 25 C 7.234123 5.558584 5.305979 5.221482 5.556743 26 C 3.230170 2.504413 1.521249 2.531927 2.999772 27 C 3.569425 3.558454 2.528498 3.625197 3.677369 28 C 4.230523 4.694246 3.802969 4.775323 4.685268 29 C 4.586161 5.051947 4.343663 5.125006 5.128702 30 C 4.320991 4.372156 3.842951 4.418887 4.665596 31 C 3.655465 3.097692 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175453 6.581344 7.545501 33 H 1.081482 2.862226 3.513113 4.834740 5.836064 34 H 4.224103 2.612098 1.920590 2.522132 3.114203 35 H 4.919237 2.756660 2.168322 1.093923 2.157348 36 H 8.097507 5.711068 5.859851 4.948265 5.682673 37 H 8.542740 6.506212 6.797153 6.307359 7.053592 38 H 9.975636 8.282298 8.528561 8.268696 8.867391 39 H 8.417551 7.205664 6.898362 7.057241 7.205207 40 H 6.667142 5.065717 4.582044 4.589947 4.777625 41 H 3.818482 3.793145 2.718168 3.868246 3.826079 42 H 5.414352 6.097517 5.427263 6.178234 6.098910 43 H 5.003263 5.053278 4.690700 5.090460 5.379725 44 H 2.758367 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954829 4.192832 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506118 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265880 6.742933 27 C 4.873268 7.233877 6.554315 10.517461 7.367862 28 C 6.129252 8.526841 7.908903 11.857003 8.750578 29 C 6.570030 8.971562 8.541870 12.893615 9.534155 30 C 5.856054 8.187005 7.939919 12.698230 9.067047 31 C 4.508419 6.820098 6.580717 11.450637 7.731526 32 H 6.688310 7.830217 6.908308 8.609380 6.949227 33 H 5.700578 7.607689 7.159495 11.135450 7.986566 34 H 2.483598 4.219905 3.197892 7.076832 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827947 2.745141 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762351 6.913257 42 H 7.636815 10.040789 9.621039 13.913833 10.607295 43 H 6.494982 8.736936 8.632566 13.583278 9.834334 44 H 3.382130 5.117594 4.973207 9.809843 6.076322 45 H 2.537406 3.880339 3.478099 8.047447 4.408017 46 H 2.758995 4.803010 4.190968 8.565577 5.084134 47 H 2.698369 4.505264 4.412775 9.441858 5.596087 48 H 3.433132 5.713487 5.405730 10.231501 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050688 9.006038 7.897751 6.689882 27 C 8.695210 9.599925 9.356598 8.136456 7.054977 28 C 10.079024 10.984784 10.719863 9.480507 8.422933 29 C 10.824659 11.830410 11.693706 10.510589 9.371502 30 C 10.292297 11.397812 11.423682 10.334742 9.106943 31 C 8.933772 10.062867 10.147782 9.108606 7.848830 32 H 7.726405 8.140410 7.832516 7.055615 6.582501 33 H 9.019320 9.958286 9.980352 9.054471 8.016799 34 H 5.113309 5.994105 5.829345 4.705896 3.525521 35 H 6.797087 8.064159 8.390535 7.529038 6.155325 36 H 2.933260 4.254303 5.276103 5.284496 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048280 8.672599 7.399983 6.420442 42 H 11.903660 12.898411 12.733816 11.531291 10.414149 43 H 11.011566 12.169546 12.280102 11.238610 9.978217 44 H 7.040252 8.188965 8.494835 7.714719 6.486249 45 H 5.352213 6.446498 6.739408 6.015305 4.828194 46 H 6.441299 7.424572 7.300422 6.139720 4.911860 47 H 6.796924 7.949369 8.099223 7.128059 5.817956 48 H 7.831937 8.930471 8.926174 7.808718 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560081 6.390685 7.185722 7.225745 33 H 3.025404 3.438826 3.827267 3.878888 3.505790 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309338 9.596966 10.010465 9.180827 37 H 8.314897 9.137460 10.505990 11.136364 10.479783 38 H 10.029712 10.623278 12.008914 12.824318 12.346047 39 H 8.121714 8.175743 9.467934 10.592340 10.558355 40 H 5.868466 6.119178 7.467285 8.466224 8.293095 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004479 45 H 3.453038 4.474037 5.692961 6.109529 5.407956 46 H 3.322213 3.670068 4.771206 5.480180 5.254123 47 H 4.008766 4.737806 5.665789 5.992547 5.434384 48 H 2.662392 3.192077 3.949805 4.272449 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490678 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822238 4.808065 0.000000 35 H 2.807475 7.106731 4.793404 3.518986 0.000000 36 H 7.816811 8.631813 8.543856 5.258358 5.204848 37 H 9.100179 8.215334 9.227709 5.649252 6.812178 38 H 10.996805 8.904213 10.812702 7.019756 8.936639 39 H 9.407912 7.081246 9.301191 4.984546 8.066288 40 H 7.091795 6.215300 7.405733 2.731339 5.606512 41 H 3.368342 5.172696 3.973056 3.164632 4.516601 42 H 3.389504 7.965441 4.643316 6.927122 6.047157 43 H 2.133472 8.032137 4.069598 6.551268 4.550154 44 H 2.775166 5.156291 2.734513 3.611920 2.594813 45 H 4.087953 4.572744 3.812816 2.518250 3.038808 46 H 4.258874 7.272832 6.122208 2.676365 3.059560 47 H 4.440080 8.507063 6.783142 3.933827 2.523646 48 H 3.086974 7.800569 5.644994 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812490 10.093440 7.335960 5.439489 42 H 11.075725 12.220305 13.896827 11.572397 9.489736 43 H 9.680615 11.114270 13.085601 11.515861 9.207514 44 H 6.009823 7.058658 8.999952 8.226002 6.039489 45 H 4.786945 5.462725 7.270670 6.585737 4.512099 46 H 5.816204 6.879732 8.452522 6.364827 4.026432 47 H 5.399154 6.987036 8.883119 7.543815 5.152029 48 H 6.713366 8.115236 9.923415 8.071535 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548288 7.165860 6.054862 1.776249 0.000000 46 H 3.505811 6.443048 6.090447 4.754890 4.373843 47 H 4.904111 6.914497 6.016785 4.936838 4.823155 48 H 3.546363 5.176245 4.590447 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083698606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709544867 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000843 -0.000000677 2 9 -0.000000084 -0.000000352 -0.000000232 3 9 0.000000698 0.000000865 0.000000475 4 8 0.000000232 0.000000251 0.000000152 5 7 -0.000000525 0.000000290 0.000000200 6 7 -0.000000606 0.000000309 0.000000575 7 7 -0.000000812 0.000000536 0.000000709 8 7 0.000000031 -0.000000217 -0.000000436 9 7 -0.000000246 0.000000287 0.000000295 10 6 -0.000000639 0.000000646 0.000000675 11 6 -0.000000556 0.000000418 0.000000439 12 6 -0.000000419 -0.000000173 0.000000031 13 6 0.000000038 -0.000000035 0.000000054 14 6 0.000000195 -0.000000243 -0.000000264 15 6 0.000000665 -0.000000172 -0.000000357 16 6 0.000000132 -0.000000406 -0.000000380 17 6 -0.000000335 -0.000000722 -0.000000538 18 6 0.000000008 -0.000000454 -0.000000210 19 6 -0.000000153 0.000000245 0.000000207 20 6 -0.000000047 -0.000000313 -0.000000203 21 6 -0.000000379 -0.000000422 -0.000000190 22 6 -0.000000333 -0.000000312 -0.000000108 23 6 -0.000000160 -0.000000020 0.000000064 24 6 0.000000043 0.000000178 0.000000143 25 6 0.000000118 0.000000017 0.000000002 26 6 0.000000209 0.000000058 0.000000120 27 6 0.000000499 0.000000450 0.000000128 28 6 0.000000559 0.000000575 0.000000215 29 6 0.000000520 0.000000349 0.000000154 30 6 0.000000314 0.000000096 -0.000000112 31 6 0.000000134 0.000000023 -0.000000099 32 1 -0.000000843 0.000000775 0.000000885 33 1 -0.000000495 0.000000255 0.000000434 34 1 0.000000169 0.000000134 0.000000056 35 1 0.000000177 -0.000000504 -0.000000422 36 1 -0.000000265 -0.000000947 -0.000000649 37 1 -0.000000544 -0.000000650 -0.000000367 38 1 -0.000000566 -0.000000385 -0.000000120 39 1 0.000000207 0.000000424 0.000000245 40 1 0.000000264 0.000000156 -0.000000001 41 1 0.000000497 0.000000574 0.000000315 42 1 0.000000569 0.000000467 0.000000238 43 1 0.000000219 -0.000000092 -0.000000111 44 1 -0.000000423 -0.000000217 -0.000000037 45 1 -0.000000481 -0.000000216 -0.000000026 46 1 0.000000815 -0.000000074 -0.000000283 47 1 0.000000788 -0.000000457 -0.000000601 48 1 0.000000799 -0.000000154 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000947 RMS 0.000000409 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 0.000000029 Search for a local minimum. Step number 197 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 101 103 104 105 106 108 109 110 111 113 114 115 117 118 120 121 122 123 124 125 126 127 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 157 160 161 162 163 166 169 170 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 197 DE= -5.68D-11 DEPred=-3.67D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00010 0.00123 0.00260 0.00313 0.00419 Eigenvalues --- 0.00686 0.00819 0.01060 0.01353 0.01449 Eigenvalues --- 0.01618 0.01725 0.01749 0.01878 0.01976 Eigenvalues --- 0.01997 0.02028 0.02081 0.02107 0.02137 Eigenvalues --- 0.02159 0.02179 0.02205 0.02223 0.02252 Eigenvalues --- 0.02324 0.02332 0.02362 0.02437 0.02586 Eigenvalues --- 0.02756 0.03473 0.03544 0.04169 0.04515 Eigenvalues --- 0.04696 0.04899 0.05139 0.05216 0.05487 Eigenvalues --- 0.05506 0.05638 0.05910 0.06226 0.06778 Eigenvalues --- 0.07123 0.07968 0.08212 0.09231 0.10734 Eigenvalues --- 0.11428 0.12320 0.12975 0.13428 0.13989 Eigenvalues --- 0.14272 0.14497 0.14948 0.15079 0.15309 Eigenvalues --- 0.15583 0.15738 0.15854 0.16195 0.16448 Eigenvalues --- 0.16659 0.17888 0.18561 0.19504 0.19577 Eigenvalues --- 0.20407 0.20798 0.21517 0.21881 0.22046 Eigenvalues --- 0.22307 0.22395 0.22725 0.23209 0.23447 Eigenvalues --- 0.24045 0.24484 0.24930 0.25323 0.25979 Eigenvalues --- 0.26985 0.27237 0.28353 0.29904 0.30534 Eigenvalues --- 0.30969 0.32466 0.32898 0.32969 0.33205 Eigenvalues --- 0.33812 0.34023 0.34314 0.34615 0.34782 Eigenvalues --- 0.35052 0.35359 0.35406 0.35637 0.35817 Eigenvalues --- 0.35937 0.36205 0.36803 0.36894 0.37101 Eigenvalues --- 0.37414 0.37839 0.39252 0.39905 0.40998 Eigenvalues --- 0.42103 0.42551 0.43775 0.44373 0.44598 Eigenvalues --- 0.45890 0.46162 0.46629 0.46980 0.47784 Eigenvalues --- 0.48293 0.49089 0.49732 0.50828 0.51606 Eigenvalues --- 0.51961 0.53586 0.54349 0.58608 0.60498 Eigenvalues --- 0.60789 0.68173 1.23790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.89608336D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65695 0.34305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 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-0.00107 0.00000 0.00000 -0.00000 0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.059029D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932660 6.655192 2 9 0 -2.048457 10.786320 2.831780 3 9 0 2.369588 9.510063 -0.033303 4 8 0 1.063260 8.401869 4.432473 5 7 0 1.116156 11.122835 5.115052 6 7 0 2.082055 10.826797 6.007288 7 7 0 2.796597 12.409259 4.554805 8 7 0 -0.504008 7.371630 6.474173 9 7 0 3.790335 4.335392 11.992557 10 6 0 3.063906 11.625422 5.630492 11 6 0 1.562597 12.059145 4.254260 12 6 0 -0.124549 10.393507 5.118203 13 6 0 -0.076256 9.167880 4.167953 14 6 0 -1.366545 8.305736 4.350766 15 6 0 -1.345545 7.084253 3.427066 16 6 0 -1.491307 7.859258 5.778579 17 6 0 -2.204451 7.262029 8.025261 18 6 0 -0.879868 7.033830 7.754591 19 6 0 3.001855 4.797992 11.275756 20 6 0 0.115778 6.469316 8.673839 21 6 0 -0.119561 6.404967 10.053564 22 6 0 0.820882 5.856420 10.908800 23 6 0 2.028330 5.364745 10.395353 24 6 0 2.278106 5.434434 9.019401 25 6 0 1.328993 5.981826 8.171419 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163762 9.344268 1.971468 28 6 0 1.277957 9.821955 0.674979 29 6 0 0.301312 10.612543 0.089007 30 6 0 -0.827807 10.929820 0.836435 31 6 0 -0.939405 10.449644 2.130135 32 1 0 4.007937 11.647175 6.157369 33 1 0 0.960234 12.445479 3.443391 34 1 0 0.944307 8.018631 5.319623 35 1 0 -2.230678 8.930539 4.106711 36 1 0 -2.751811 7.052567 8.932898 37 1 0 -1.038877 6.806149 10.468498 38 1 0 0.634314 5.812747 11.976571 39 1 0 3.215030 5.056869 8.623782 40 1 0 1.516972 6.032229 7.104692 41 1 0 1.949472 8.739800 2.406814 42 1 0 0.429796 10.968728 -0.926754 43 1 0 -1.624431 11.544369 0.431896 44 1 0 -0.941874 11.060916 4.837141 45 1 0 -0.279918 10.058419 6.145528 46 1 0 -0.449788 6.490515 3.621305 47 1 0 -2.227583 6.459935 3.592033 48 1 0 -1.333193 7.398120 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422764 3.916804 5.538743 2.805774 0.000000 6 N 5.875147 5.210242 6.189119 3.065659 1.347844 7 N 7.611273 5.392337 5.444116 4.367905 2.189211 8 N 2.554530 5.226132 7.428168 2.772411 4.306237 9 N 9.348536 12.634310 13.168790 9.007110 10.026000 10 C 7.164584 5.888390 6.085671 3.978584 2.076536 11 C 6.596570 4.084513 5.052944 3.695507 1.347943 12 C 4.077566 3.013878 5.791304 2.418210 1.439193 13 C 4.024875 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831968 15 C 3.720681 3.814938 5.626804 2.923918 5.021893 16 C 1.737434 4.190672 7.170052 2.938068 4.229665 17 C 1.715597 6.278312 9.534985 4.988517 5.865285 18 C 2.543125 6.299274 8.794429 4.084574 5.260346 19 C 8.189818 11.518093 12.267770 7.973494 9.028498 20 C 3.982412 7.579584 9.494215 4.756225 5.943144 21 C 4.703172 8.664356 10.843541 6.081394 6.940762 22 C 6.076482 9.888139 11.639468 6.962821 7.835166 23 C 6.764797 10.159789 11.227510 6.761023 7.865700 24 C 6.291201 9.254647 9.928271 5.596555 6.996568 25 C 4.975423 7.937385 8.991593 4.461719 5.984701 26 C 5.246046 2.374825 3.619987 2.348882 3.001183 27 C 6.417181 3.624639 2.345338 2.637188 3.612158 28 C 7.585797 4.080052 1.338132 4.022623 4.629548 29 C 7.818348 3.615856 2.346953 4.932884 5.117177 30 C 6.893053 2.343497 3.604925 4.785202 4.703489 31 C 5.569074 1.354863 4.063583 3.674889 3.686223 32 H 7.937933 6.962796 6.750989 4.709395 3.118294 33 H 6.803108 3.489857 4.763438 4.164094 2.137322 34 H 4.155316 4.775574 5.736690 0.973682 3.115680 35 H 2.840152 2.258888 6.215948 3.351961 4.126040 36 H 2.453374 7.187438 10.614178 6.052207 6.790007 37 H 4.428950 8.670668 11.367349 6.587785 7.206756 38 H 6.778183 10.749926 12.685361 7.987551 8.689629 39 H 7.116375 9.699392 9.771941 5.778080 7.315217 40 H 4.911493 7.319252 7.985815 3.600250 5.480291 41 H 6.564639 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082620 43 H 7.323763 2.552230 4.506329 5.753574 5.442468 44 H 4.157454 2.306817 6.090332 3.354826 2.077632 45 H 3.481510 3.826029 6.745259 2.735479 2.035653 46 H 4.211274 4.651133 5.515679 2.569160 5.112910 47 H 3.483176 4.396326 6.601539 3.912428 5.936566 48 H 4.615694 3.492191 4.898577 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321049 0.000000 9 N 8.993331 11.022476 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702995 0.000000 11 C 2.204910 1.317445 5.583160 11.157976 2.082320 12 C 2.418121 3.593573 3.333824 9.964126 3.456341 13 C 3.285341 4.348502 2.954342 9.976366 4.247252 14 C 4.581774 5.849126 2.474951 10.037630 5.682157 15 C 5.693209 6.839943 3.174213 10.358626 6.702281 16 C 4.650539 6.370734 1.302456 8.884081 5.912350 17 C 5.929074 7.971732 2.304212 7.761578 7.247738 18 C 5.119829 7.256050 1.376535 6.859498 6.414660 19 C 8.059111 10.156018 6.478417 1.161681 8.859270 20 C 5.473973 7.709485 2.456998 5.391649 6.673744 21 C 6.385300 8.648228 3.727503 4.830126 7.546601 22 C 7.093661 9.338972 4.870022 3.507949 8.134684 23 C 7.006570 9.182996 5.080943 2.591387 7.935516 24 C 6.179712 8.297567 4.239231 3.512034 7.101445 25 C 5.359506 7.519684 2.858687 4.834257 6.427784 26 C 4.036591 4.305301 4.417426 11.320626 4.632354 27 C 4.396475 4.328273 5.191060 11.506951 4.711971 28 C 5.485417 4.904432 6.542946 12.825832 5.567694 29 C 6.184093 5.421991 7.205720 13.902173 6.274226 30 C 5.934276 5.399196 6.674552 13.757643 6.213877 31 C 4.929886 4.865883 5.341760 12.530837 5.446232 32 H 2.098706 2.148565 6.224010 9.357293 1.081327 33 H 3.232983 2.146807 6.088808 12.119043 3.143459 34 H 3.106952 4.826338 1.961941 8.135980 4.195031 35 H 5.080124 6.129908 3.319106 10.934100 6.133264 36 H 6.794871 8.868296 3.346603 7.716491 8.101818 37 H 6.768178 9.004303 4.069458 5.634597 7.966463 38 H 7.928997 10.162285 5.831147 3.484723 8.942194 39 H 6.435973 8.413638 4.879568 3.492871 7.220009 40 H 4.950909 6.986120 2.505177 5.651430 5.987494 41 H 4.163718 4.335483 4.943163 10.708597 4.467760 42 H 7.129589 6.142016 8.281596 14.906474 7.096989 43 H 6.733346 6.106710 7.428069 14.660761 7.000891 44 H 3.250877 3.984207 4.059856 10.900754 4.122420 45 H 2.487656 4.185904 2.716074 9.138257 3.728528 46 H 5.559360 6.814834 2.986329 9.628138 6.538360 47 H 6.593627 7.846258 3.479746 10.549778 7.670556 48 H 6.047748 6.848024 4.177149 11.314927 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954072 2.511768 1.501186 2.480221 17 C 7.171013 4.752171 4.800032 3.910668 4.681102 18 C 6.593311 4.336874 4.250169 3.666145 4.352800 19 C 10.202804 8.888174 8.893343 8.907450 9.258985 20 C 7.271325 5.300904 5.255677 4.925311 5.481080 21 C 8.272323 6.345570 6.501999 6.139202 6.773105 22 C 9.127259 7.416873 7.563706 7.334289 7.885261 23 C 9.096424 7.600766 7.594316 7.530713 7.930748 24 C 8.191784 6.751629 6.558825 6.582098 6.864908 25 C 7.234122 5.558582 5.305978 5.221482 5.556742 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569421 3.558453 2.528498 3.625198 3.677371 28 C 4.230519 4.694245 3.802969 4.775324 4.685271 29 C 4.586157 5.051945 4.343663 5.125007 5.128705 30 C 4.320988 4.372155 3.842951 4.418888 4.665598 31 C 3.655464 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175453 6.581344 7.545501 33 H 1.081481 2.862226 3.513112 4.834739 5.836063 34 H 4.224102 2.612098 1.920590 2.522132 3.114203 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097506 5.711066 5.859850 4.948265 5.682673 37 H 8.542740 6.506212 6.797153 6.307359 7.053592 38 H 9.975635 8.282297 8.528561 8.268696 8.867390 39 H 8.417549 7.205663 6.898361 7.057240 7.205206 40 H 6.667141 5.065715 4.582043 4.589947 4.777624 41 H 3.818479 3.793144 2.718168 3.868246 3.826080 42 H 5.414347 6.097515 5.427263 6.178235 6.098913 43 H 5.003260 5.053277 4.690700 5.090461 5.379727 44 H 2.758367 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954828 4.192831 2.758013 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265880 6.742933 27 C 4.873268 7.233877 6.554315 10.517460 7.367862 28 C 6.129253 8.526842 7.908903 11.857002 8.750578 29 C 6.570030 8.971562 8.541870 12.893614 9.534155 30 C 5.856054 8.187005 7.939919 12.698229 9.067047 31 C 4.508418 6.820098 6.580716 11.450636 7.731525 32 H 6.688309 7.830216 6.908307 8.609378 6.949226 33 H 5.700577 7.607687 7.159494 11.135448 7.986565 34 H 2.483598 4.219905 3.197892 7.076831 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745141 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762350 6.913258 42 H 7.636815 10.040789 9.621039 13.913832 10.607295 43 H 6.494982 8.736936 8.632566 13.583277 9.834334 44 H 3.382129 5.117592 4.973206 9.809841 6.076321 45 H 2.537405 3.880338 3.478098 8.047445 4.408015 46 H 2.758995 4.803010 4.190968 8.565576 5.084134 47 H 2.698369 4.505264 4.412775 9.441858 5.596087 48 H 3.433132 5.713487 5.405730 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050687 9.006037 7.897751 6.689881 27 C 8.695210 9.599925 9.356597 8.136456 7.054977 28 C 10.079024 10.984784 10.719863 9.480507 8.422933 29 C 10.824659 11.830410 11.693706 10.510589 9.371502 30 C 10.292297 11.397811 11.423681 10.334742 9.106943 31 C 8.933772 10.062866 10.147782 9.108605 7.848830 32 H 7.726404 8.140409 7.832514 7.055613 6.582500 33 H 9.019320 9.958285 9.980350 9.054469 8.016797 34 H 5.113309 5.994105 5.829345 4.705896 3.525521 35 H 6.797087 8.064159 8.390534 7.529038 6.155325 36 H 2.933261 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048279 8.672599 7.399983 6.420442 42 H 11.903659 12.898411 12.733816 11.531291 10.414149 43 H 11.011566 12.169546 12.280102 11.238610 9.978217 44 H 7.040251 8.188964 8.494834 7.714718 6.486247 45 H 5.352212 6.446497 6.739407 6.015303 4.828193 46 H 6.441298 7.424572 7.300422 6.139720 4.911859 47 H 6.796923 7.949369 8.099223 7.128058 5.817955 48 H 7.831937 8.930471 8.926174 7.808718 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611144 5.560079 6.390682 7.185719 7.225743 33 H 3.025402 3.438821 3.827262 3.878882 3.505786 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081650 36 H 7.280633 8.309338 9.596966 10.010464 9.180827 37 H 8.314896 9.137461 10.505990 11.136363 10.479783 38 H 10.029711 10.623278 12.008913 12.824317 12.346046 39 H 8.121713 8.175743 9.467934 10.592340 10.558355 40 H 5.868465 6.119178 7.467286 8.466224 8.293095 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322213 3.670070 4.771209 5.480183 5.254125 47 H 4.008766 4.737808 5.665792 5.992550 5.434387 48 H 2.662393 3.192079 3.949808 4.272453 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822238 4.808064 0.000000 35 H 2.807475 7.106731 4.793403 3.518986 0.000000 36 H 7.816810 8.631812 8.543855 5.258358 5.204848 37 H 9.100178 8.215333 9.227709 5.649252 6.812178 38 H 10.996804 8.904212 10.812701 7.019756 8.936639 39 H 9.407912 7.081245 9.301189 4.984545 8.066288 40 H 7.091795 6.215299 7.405731 2.731338 5.606512 41 H 3.368342 5.172695 3.973052 3.164632 4.516601 42 H 3.389504 7.965437 4.643310 6.927122 6.047157 43 H 2.133472 8.032135 4.069594 6.551268 4.550154 44 H 2.775165 5.156291 2.734514 3.611920 2.594812 45 H 4.087952 4.572744 3.812817 2.518250 3.038808 46 H 4.258875 7.272832 6.122207 2.676364 3.059560 47 H 4.440081 8.507063 6.783141 3.933826 2.523646 48 H 3.086975 7.800570 5.644993 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812490 10.093439 7.335960 5.439490 42 H 11.075725 12.220305 13.896826 11.572397 9.489737 43 H 9.680615 11.114270 13.085601 11.515861 9.207514 44 H 6.009822 7.058657 8.999950 8.226001 6.039487 45 H 4.786944 5.462724 7.270668 6.585736 4.512097 46 H 5.816204 6.879732 8.452521 6.364826 4.026432 47 H 5.399154 6.987035 8.883118 7.543814 5.152029 48 H 6.713366 8.115236 9.923415 8.071535 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925578 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443051 6.090448 4.754890 4.373843 47 H 4.904112 6.914501 6.016787 4.936838 4.823155 48 H 3.546365 5.176249 4.590450 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085832822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711679008 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000838 -0.000000605 2 9 -0.000000091 -0.000000274 -0.000000206 3 9 0.000000686 0.000000821 0.000000459 4 8 0.000000181 0.000000210 0.000000187 5 7 -0.000000438 0.000000268 0.000000314 6 7 -0.000000539 0.000000296 0.000000526 7 7 -0.000000799 0.000000686 0.000000668 8 7 0.000000044 -0.000000166 -0.000000342 9 7 -0.000000181 0.000000305 0.000000365 10 6 -0.000000803 0.000000524 0.000000716 11 6 -0.000000562 0.000000451 0.000000449 12 6 -0.000000471 -0.000000177 0.000000036 13 6 0.000000093 0.000000072 -0.000000001 14 6 0.000000203 -0.000000283 -0.000000286 15 6 0.000000662 -0.000000201 -0.000000420 16 6 0.000000109 -0.000000470 -0.000000351 17 6 -0.000000199 -0.000000805 -0.000000505 18 6 -0.000000168 -0.000000414 -0.000000289 19 6 -0.000000290 0.000000210 0.000000131 20 6 -0.000000055 -0.000000320 -0.000000266 21 6 -0.000000353 -0.000000393 -0.000000168 22 6 -0.000000315 -0.000000338 -0.000000091 23 6 -0.000000106 -0.000000005 0.000000032 24 6 0.000000010 0.000000208 0.000000141 25 6 0.000000154 -0.000000020 0.000000041 26 6 0.000000223 0.000000153 0.000000132 27 6 0.000000428 0.000000456 0.000000169 28 6 0.000000550 0.000000616 0.000000172 29 6 0.000000478 0.000000330 0.000000184 30 6 0.000000315 0.000000047 -0.000000090 31 6 0.000000258 -0.000000088 -0.000000177 32 1 -0.000000803 0.000000768 0.000000872 33 1 -0.000000499 0.000000271 0.000000439 34 1 0.000000190 0.000000142 0.000000033 35 1 0.000000180 -0.000000521 -0.000000412 36 1 -0.000000256 -0.000000950 -0.000000689 37 1 -0.000000534 -0.000000652 -0.000000365 38 1 -0.000000567 -0.000000393 -0.000000141 39 1 0.000000187 0.000000439 0.000000264 40 1 0.000000259 0.000000169 0.000000018 41 1 0.000000520 0.000000569 0.000000322 42 1 0.000000561 0.000000451 0.000000224 43 1 0.000000218 -0.000000086 -0.000000124 44 1 -0.000000413 -0.000000226 -0.000000035 45 1 -0.000000448 -0.000000172 -0.000000063 46 1 0.000000809 -0.000000064 -0.000000283 47 1 0.000000778 -0.000000457 -0.000000603 48 1 0.000000806 -0.000000150 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000408 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 0.000000046 Search for a local minimum. Step number 198 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 99 101 103 104 105 106 108 109 110 111 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 132 133 134 135 136 137 139 141 142 143 144 145 146 148 150 151 152 153 154 155 157 159 160 161 162 163 164 166 167 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 198 Trust test= 0.00D+00 RLast= 5.45D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00017 0.00113 0.00186 0.00305 0.00397 Eigenvalues --- 0.00615 0.00778 0.00838 0.01035 0.01394 Eigenvalues --- 0.01490 0.01671 0.01681 0.01806 0.01947 Eigenvalues --- 0.01961 0.02009 0.02036 0.02109 0.02118 Eigenvalues --- 0.02139 0.02179 0.02207 0.02225 0.02256 Eigenvalues --- 0.02273 0.02301 0.02357 0.02532 0.02594 Eigenvalues --- 0.02743 0.03164 0.03843 0.04017 0.04504 Eigenvalues --- 0.04580 0.04667 0.05047 0.05199 0.05244 Eigenvalues --- 0.05465 0.05591 0.05852 0.05914 0.06647 Eigenvalues --- 0.06961 0.07677 0.08175 0.09078 0.10492 Eigenvalues --- 0.10676 0.11822 0.12470 0.12969 0.13696 Eigenvalues --- 0.14402 0.14513 0.14686 0.14911 0.15233 Eigenvalues --- 0.15299 0.15617 0.15778 0.15914 0.16299 Eigenvalues --- 0.16758 0.16994 0.18550 0.18639 0.19466 Eigenvalues --- 0.19761 0.20988 0.21240 0.21687 0.22018 Eigenvalues --- 0.22074 0.22325 0.22527 0.22700 0.23023 Eigenvalues --- 0.23750 0.23923 0.24739 0.25203 0.25465 Eigenvalues --- 0.26246 0.26973 0.27986 0.28846 0.29366 Eigenvalues --- 0.30420 0.31730 0.32017 0.33046 0.33161 Eigenvalues --- 0.33633 0.34073 0.34316 0.34507 0.34618 Eigenvalues --- 0.34954 0.35073 0.35398 0.35497 0.35665 Eigenvalues --- 0.35802 0.36001 0.36387 0.36528 0.37037 Eigenvalues --- 0.38096 0.38296 0.38556 0.38956 0.40199 Eigenvalues --- 0.40845 0.42357 0.42849 0.43454 0.44080 Eigenvalues --- 0.45167 0.45515 0.46065 0.46338 0.46817 Eigenvalues --- 0.47681 0.48260 0.48814 0.49599 0.50618 Eigenvalues --- 0.51505 0.53211 0.53903 0.55153 0.57360 Eigenvalues --- 0.63280 0.71556 1.28908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.90276837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21140 0.78860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 -0.00000 -0.00000 0.00000 0.00000 -3.10974 D102 0.01954 -0.00000 -0.00000 0.00000 0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 -0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14121 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.394388D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932655 6.655190 2 9 0 -2.048454 10.786325 2.831784 3 9 0 2.369585 9.510060 -0.033304 4 8 0 1.063261 8.401870 4.432475 5 7 0 1.116156 11.122835 5.115050 6 7 0 2.082055 10.826799 6.007288 7 7 0 2.796598 12.409256 4.554801 8 7 0 -0.504009 7.371632 6.474173 9 7 0 3.790336 4.335396 11.992558 10 6 0 3.063906 11.625423 5.630490 11 6 0 1.562599 12.059143 4.254255 12 6 0 -0.124549 10.393507 5.118203 13 6 0 -0.076256 9.167880 4.167954 14 6 0 -1.366545 8.305738 4.350767 15 6 0 -1.345545 7.084254 3.427066 16 6 0 -1.491308 7.859258 5.778579 17 6 0 -2.204454 7.262022 8.025259 18 6 0 -0.879870 7.033827 7.754590 19 6 0 3.001856 4.797995 11.275756 20 6 0 0.115777 6.469314 8.673839 21 6 0 -0.119562 6.404967 10.053564 22 6 0 0.820882 5.856422 10.908801 23 6 0 2.028330 5.364746 10.395354 24 6 0 2.278106 5.434434 9.019401 25 6 0 1.328993 5.981824 8.171418 26 6 0 0.036605 9.654007 2.730894 27 6 0 1.163761 9.344266 1.971468 28 6 0 1.277956 9.821954 0.674979 29 6 0 0.301312 10.612545 0.089009 30 6 0 -0.827805 10.929823 0.836438 31 6 0 -0.939403 10.449646 2.130138 32 1 0 4.007937 11.647176 6.157369 33 1 0 0.960237 12.445473 3.443385 34 1 0 0.944308 8.018631 5.319625 35 1 0 -2.230678 8.930539 4.106711 36 1 0 -2.751814 7.052557 8.932895 37 1 0 -1.038878 6.806152 10.468498 38 1 0 0.634316 5.812751 11.976572 39 1 0 3.215030 5.056869 8.623782 40 1 0 1.516971 6.032227 7.104691 41 1 0 1.949470 8.739795 2.406812 42 1 0 0.429796 10.968730 -0.926752 43 1 0 -1.624429 11.544375 0.431901 44 1 0 -0.941873 11.060917 4.837140 45 1 0 -0.279919 10.058420 6.145527 46 1 0 -0.449787 6.490516 3.621306 47 1 0 -2.227582 6.459936 3.592033 48 1 0 -1.333192 7.398121 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646096 4.234455 4.783069 0.000000 5 N 5.422768 3.916798 5.538744 2.805772 0.000000 6 N 5.875151 5.210237 6.189121 3.065657 1.347845 7 N 7.611277 5.392330 5.444115 4.367901 2.189211 8 N 2.554528 5.226130 7.428168 2.772410 4.306237 9 N 9.348537 12.634308 13.168791 9.007108 10.026000 10 C 7.164589 5.888384 6.085672 3.978582 2.076536 11 C 6.596574 4.084507 5.052941 3.695503 1.347943 12 C 4.077569 3.013873 5.791304 2.418209 1.439194 13 C 4.024876 2.879979 4.873376 1.398300 2.478041 14 C 2.843206 2.987578 5.884653 2.433080 3.831967 15 C 3.720677 3.814940 5.626801 2.923920 5.021892 16 C 1.737433 4.190672 7.170050 2.938069 4.229666 17 C 1.715597 6.278314 9.534986 4.988518 5.865292 18 C 2.543125 6.299273 8.794429 4.084574 5.260349 19 C 8.189819 11.518090 12.267770 7.973491 9.028497 20 C 3.982412 7.579583 9.494215 4.756223 5.943147 21 C 4.703172 8.664354 10.843540 6.081392 6.940763 22 C 6.076482 9.888136 11.639468 6.962819 7.835167 23 C 6.764797 10.159787 11.227510 6.761020 7.865701 24 C 6.291200 9.254645 9.928271 5.596553 6.996570 25 C 4.975422 7.937384 8.991593 4.461718 5.984704 26 C 5.246046 2.374825 3.619987 2.348883 3.001181 27 C 6.417180 3.624639 2.345338 2.637189 3.612158 28 C 7.585796 4.080052 1.338131 4.022625 4.629547 29 C 7.818348 3.615857 2.346952 4.932885 5.117173 30 C 6.893054 2.343498 3.604924 4.785202 4.703484 31 C 5.569075 1.354863 4.063582 3.674889 3.686219 32 H 7.937937 6.962791 6.750992 4.709393 3.118294 33 H 6.803111 3.489850 4.763432 4.164089 2.137322 34 H 4.155317 4.775574 5.736691 0.973682 3.115681 35 H 2.840152 2.258890 6.215946 3.351962 4.126040 36 H 2.453376 7.187440 10.614179 6.052209 6.790015 37 H 4.428950 8.670664 11.367347 6.587782 7.206756 38 H 6.778184 10.749923 12.685361 7.987548 8.689628 39 H 7.116374 9.699391 9.771942 5.778079 7.315218 40 H 4.911491 7.319251 7.985815 3.600250 5.480293 41 H 6.564638 4.511350 2.593063 2.236710 3.702411 42 H 8.854139 4.505729 2.586261 5.975899 6.082616 43 H 7.323763 2.552230 4.506328 5.753573 5.442462 44 H 4.157458 2.306811 6.090332 3.354825 2.077632 45 H 3.481514 3.826024 6.745259 2.735477 2.035654 46 H 4.211271 4.651135 5.515675 2.569161 5.112908 47 H 3.483171 4.396329 6.601536 3.912429 5.936565 48 H 4.615691 3.492195 4.898573 3.310920 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340955 6.321049 0.000000 9 N 8.993331 11.022476 7.623169 0.000000 10 C 1.320534 1.357555 5.615742 9.702995 0.000000 11 C 2.204910 1.317445 5.583159 11.157975 2.082321 12 C 2.418122 3.593573 3.333823 9.964125 3.456342 13 C 3.285341 4.348501 2.954340 9.976365 4.247252 14 C 4.581774 5.849124 2.474950 10.037630 5.682156 15 C 5.693208 6.839940 3.174213 10.358626 6.702279 16 C 4.650540 6.370734 1.302456 8.884082 5.912352 17 C 5.929081 7.971739 2.304213 7.761579 7.247745 18 C 5.119833 7.256053 1.376536 6.859499 6.414664 19 C 8.059111 10.156017 6.478418 1.161681 8.859269 20 C 5.473976 7.709487 2.456999 5.391650 6.673747 21 C 6.385301 8.648230 3.727503 4.830127 7.546603 22 C 7.093662 9.338973 4.870023 3.507949 8.134685 23 C 7.006570 9.182996 5.080944 2.591387 7.935516 24 C 6.179713 8.297568 4.239232 3.512035 7.101446 25 C 5.359510 7.519686 2.858689 4.834258 6.427787 26 C 4.036590 4.305298 4.417425 11.320625 4.632353 27 C 4.396477 4.328271 5.191059 11.506951 4.711971 28 C 5.485417 4.904429 6.542945 12.825832 5.567693 29 C 6.184091 5.421985 7.205719 13.902172 6.274222 30 C 5.934272 5.399189 6.674550 13.757642 6.213872 31 C 4.929882 4.865877 5.341758 12.530835 5.446228 32 H 2.098706 2.148565 6.224010 9.357292 1.081327 33 H 3.232983 2.146807 6.088806 12.119042 3.143459 34 H 3.106953 4.826337 1.961941 8.135978 4.195031 35 H 5.080124 6.129907 3.319105 10.934100 6.133264 36 H 6.794878 8.868304 3.346603 7.716491 8.101826 37 H 6.768177 9.004303 4.069457 5.634599 7.966463 38 H 7.928996 10.162285 5.831148 3.484723 8.942193 39 H 6.435975 8.413638 4.879570 3.492871 7.220010 40 H 4.950912 6.986121 2.505178 5.651431 5.987497 41 H 4.163722 4.335484 4.943162 10.708597 4.467764 42 H 7.129587 6.142010 8.281594 14.906473 7.096986 43 H 6.733340 6.106701 7.428067 14.660759 7.000884 44 H 3.250877 3.984207 4.059856 10.900754 4.122419 45 H 2.487657 4.185905 2.716074 9.138257 3.728529 46 H 5.559360 6.814830 2.986328 9.628139 6.538358 47 H 6.593627 7.846255 3.479745 10.549778 7.670555 48 H 6.047748 6.848021 4.177149 11.314927 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324559 1.551602 0.000000 14 C 4.762064 2.547606 1.562548 0.000000 15 C 5.821603 3.911768 2.549805 1.531563 0.000000 16 C 5.411926 2.954073 2.511767 1.501185 2.480219 17 C 7.171020 4.752177 4.800034 3.910669 4.681100 18 C 6.593314 4.336876 4.250169 3.666145 4.352798 19 C 10.202804 8.888174 8.893341 8.907450 9.258985 20 C 7.271327 5.300905 5.255676 4.925310 5.481079 21 C 8.272325 6.345571 6.501997 6.139201 6.773104 22 C 9.127260 7.416873 7.563705 7.334289 7.885260 23 C 9.096425 7.600766 7.594315 7.530713 7.930748 24 C 8.191784 6.751630 6.558824 6.582098 6.864908 25 C 7.234123 5.558584 5.305978 5.221482 5.556741 26 C 3.230165 2.504411 1.521249 2.531926 2.999771 27 C 3.569419 3.558453 2.528499 3.625197 3.677368 28 C 4.230515 4.694244 3.802969 4.775323 4.685269 29 C 4.586150 5.051943 4.343663 5.125006 5.128704 30 C 4.320980 4.372152 3.842950 4.418888 4.665599 31 C 3.655457 3.097688 2.557468 3.116085 3.629441 32 H 3.125898 4.441733 5.175453 6.581343 7.545501 33 H 1.081481 2.862226 3.513109 4.834735 5.836057 34 H 4.224102 2.612099 1.920591 2.522133 3.114203 35 H 4.919236 2.756660 2.168321 1.093923 2.157347 36 H 8.097514 5.711073 5.859853 4.948266 5.682671 37 H 8.542740 6.506210 6.797150 6.307357 7.053590 38 H 9.975635 8.282296 8.528559 8.268696 8.867390 39 H 8.417550 7.205663 6.898361 7.057240 7.205206 40 H 6.667142 5.065717 4.582043 4.589947 4.777623 41 H 3.818479 3.793146 2.718169 3.868245 3.826076 42 H 5.414341 6.097513 5.427263 6.178234 6.098912 43 H 5.003251 5.053272 4.690699 5.090460 5.379728 44 H 2.758367 1.091994 2.186480 2.829827 4.238527 45 H 3.312804 1.091704 2.178379 2.733828 4.167883 46 H 5.954824 4.192830 2.758011 2.160460 1.092079 47 H 6.793757 4.714332 3.506116 2.173487 1.093150 48 H 5.798508 4.234339 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227064 1.371080 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591267 2.536241 1.467994 4.229980 0.000000 21 C 4.719338 3.032382 2.501762 3.717441 1.401131 22 C 5.973003 4.409443 3.771987 2.451851 2.422368 23 C 6.318628 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852795 6.226897 5.739581 10.265878 6.742932 27 C 4.873267 7.233879 6.554316 10.517459 7.367862 28 C 6.129252 8.526843 7.908903 11.857001 8.750578 29 C 6.570029 8.971563 8.541870 12.893613 9.534154 30 C 5.856053 8.187006 7.939919 12.698228 9.067047 31 C 4.508418 6.820100 6.580716 11.450634 7.731525 32 H 6.688311 7.830224 6.908311 8.609377 6.949229 33 H 5.700576 7.607694 7.159496 11.135446 7.986566 34 H 2.483599 4.219907 3.197893 7.076829 3.786502 35 H 2.118833 4.259068 4.327727 9.790432 5.694044 36 H 3.491326 1.080409 2.211997 6.608840 2.937748 37 H 4.827946 2.745141 2.728079 4.583873 2.160437 38 H 6.864517 5.076601 4.648539 2.669480 3.407052 39 H 6.172373 5.881474 4.629477 2.673092 3.406299 40 H 3.761165 4.026021 2.677763 4.596303 2.148631 41 H 4.897255 7.141838 6.286033 9.762350 6.913258 42 H 7.636813 10.040790 9.621039 13.913831 10.607295 43 H 6.494980 8.736937 8.632565 13.583275 9.834332 44 H 3.382130 5.117599 4.973209 9.809841 6.076323 45 H 2.537406 3.880344 3.478101 8.047445 4.408017 46 H 2.758994 4.803008 4.190966 8.565575 5.084132 47 H 2.698367 4.505260 4.412772 9.441857 5.596085 48 H 3.433131 5.713485 5.405728 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401179 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412434 2.786964 2.411586 1.385470 0.000000 26 C 8.012625 9.050686 9.006035 7.897750 6.689880 27 C 8.695210 9.599924 9.356597 8.136456 7.054977 28 C 10.079024 10.984784 10.719862 9.480507 8.422933 29 C 10.824658 11.830409 11.693705 10.510588 9.371502 30 C 10.292295 11.397810 11.423680 10.334741 9.106942 31 C 8.933770 10.062864 10.147780 9.108604 7.848829 32 H 7.726406 8.140409 7.832515 7.055615 6.582504 33 H 9.019321 9.958285 9.980350 9.054468 8.016797 34 H 5.113307 5.994103 5.829342 4.705894 3.525520 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254304 5.276104 5.284496 4.287109 37 H 1.085477 2.134142 3.389803 3.870901 3.400427 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870549 3.404782 2.154416 1.084848 2.148793 40 H 3.393086 3.871266 3.396392 2.145413 1.084336 41 H 8.258640 9.048280 8.672599 7.399983 6.420442 42 H 11.903658 12.898409 12.733814 11.531290 10.414148 43 H 11.011564 12.169543 12.280100 11.238608 9.978216 44 H 7.040252 8.188965 8.494834 7.714719 6.486249 45 H 5.352213 6.446497 6.739407 6.015304 4.828195 46 H 6.441298 7.424572 7.300421 6.139718 4.911858 47 H 6.796922 7.949368 8.099222 7.128057 5.817953 48 H 7.831937 8.930471 8.926173 7.808717 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611143 5.560081 6.390683 7.185717 7.225738 33 H 3.025396 3.438815 3.827254 3.878872 3.505775 34 H 3.193730 3.607717 4.993599 5.873771 5.631553 35 H 2.748973 4.031458 4.988178 5.038060 4.081651 36 H 7.280635 8.309340 9.596968 10.010466 9.180829 37 H 8.314894 9.137459 10.505988 11.136361 10.479780 38 H 10.029709 10.623277 12.008913 12.824316 12.346044 39 H 8.121712 8.175743 9.467934 10.592340 10.558354 40 H 5.868465 6.119178 7.467285 8.466223 8.293094 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144764 1.084041 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084404 44 H 2.715343 3.948755 4.877116 4.928621 4.004474 45 H 3.453036 4.474036 5.692959 6.109525 5.407952 46 H 3.322211 3.670067 4.771207 5.480182 5.254125 47 H 4.008765 4.737806 5.665789 5.992550 5.434388 48 H 2.662392 3.192076 3.949806 4.272452 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052306 4.158300 0.000000 34 H 4.430692 4.822238 4.808062 0.000000 35 H 2.807476 7.106732 4.793401 3.518988 0.000000 36 H 7.816813 8.631820 8.543863 5.258359 5.204850 37 H 9.100175 8.215333 9.227709 5.649250 6.812176 38 H 10.996802 8.904211 10.812701 7.019754 8.936638 39 H 9.407911 7.081247 9.301187 4.984543 8.066288 40 H 7.091794 6.215303 7.405730 2.731337 5.606512 41 H 3.368342 5.172700 3.973048 3.164633 4.516600 42 H 3.389503 7.965435 4.643301 6.927123 6.047156 43 H 2.133471 8.032129 4.069584 6.551269 4.550154 44 H 2.775161 5.156290 2.734515 3.611922 2.594813 45 H 4.087949 4.572745 3.812818 2.518251 3.038807 46 H 4.258875 7.272830 6.122200 2.676364 3.059560 47 H 4.440083 8.507062 6.783137 3.933826 2.523645 48 H 3.086977 7.800569 5.644986 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718788 2.461851 0.000000 39 H 6.299329 4.955673 4.297981 0.000000 40 H 4.754570 4.294941 4.956055 2.478380 0.000000 41 H 8.218188 8.812489 10.093439 7.335960 5.439489 42 H 11.075726 12.220302 13.896824 11.572396 9.489736 43 H 9.680616 11.114266 13.085597 11.515859 9.207513 44 H 6.009829 7.058656 8.999950 8.226002 6.039489 45 H 4.786951 5.462723 7.270668 6.585737 4.512099 46 H 5.816202 6.879730 8.452521 6.364825 4.026430 47 H 5.399151 6.987034 8.883118 7.543813 5.152026 48 H 6.713364 8.115235 9.923415 8.071534 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925575 4.483943 0.000000 45 H 4.548289 7.165856 6.054857 1.776249 0.000000 46 H 3.505807 6.443050 6.090449 4.754889 4.373841 47 H 4.904108 6.914500 6.016789 4.936838 4.823154 48 H 3.546360 5.176248 4.590452 4.427820 4.729059 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087463809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713309828 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000002 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000731 -0.000000820 -0.000000333 2 9 0.000000167 -0.000000413 -0.000000530 3 9 0.000000950 0.000000787 0.000000300 4 8 -0.000000044 0.000000033 -0.000000100 5 7 -0.000000501 0.000000010 0.000000333 6 7 -0.000000568 0.000000728 0.000000337 7 7 -0.000000400 0.000000659 0.000000818 8 7 0.000000414 -0.000000647 0.000000145 9 7 -0.000000033 0.000000266 0.000000382 10 6 -0.000001078 0.000000505 0.000000552 11 6 -0.000000679 -0.000000015 0.000000947 12 6 -0.000000306 0.000000226 0.000000147 13 6 0.000000580 0.000000288 -0.000000047 14 6 0.000000356 -0.000000818 -0.000000462 15 6 0.000000899 -0.000000438 -0.000000550 16 6 0.000000163 -0.000000541 0.000000146 17 6 0.000000558 -0.000000690 -0.000000981 18 6 -0.000000413 -0.000000225 -0.000000385 19 6 -0.000000553 0.000000250 0.000000163 20 6 -0.000000190 -0.000000259 -0.000000189 21 6 -0.000000160 -0.000000431 -0.000000356 22 6 -0.000000434 -0.000000175 -0.000000251 23 6 -0.000000114 0.000000069 -0.000000133 24 6 -0.000000089 0.000000195 0.000000229 25 6 0.000000096 0.000000075 0.000000059 26 6 0.000000322 0.000000190 -0.000000102 27 6 0.000000341 0.000000246 0.000000463 28 6 0.000000576 0.000000558 0.000000403 29 6 0.000000375 0.000000388 0.000000066 30 6 0.000000132 -0.000000024 0.000000199 31 6 -0.000000125 -0.000000011 0.000000072 32 1 -0.000000746 0.000000782 0.000000865 33 1 -0.000000620 0.000000446 0.000000278 34 1 0.000000042 0.000000276 0.000000006 35 1 -0.000000009 -0.000000189 -0.000000525 36 1 -0.000000324 -0.000000913 -0.000000818 37 1 -0.000000307 -0.000000821 -0.000000387 38 1 -0.000000540 -0.000000437 -0.000000193 39 1 0.000000184 0.000000441 0.000000276 40 1 0.000000226 0.000000108 0.000000211 41 1 0.000000520 0.000000617 0.000000305 42 1 0.000000644 0.000000574 0.000000019 43 1 0.000000156 0.000000034 -0.000000227 44 1 -0.000000497 -0.000000239 -0.000000022 45 1 -0.000000373 -0.000000112 0.000000065 46 1 0.000000642 0.000000062 -0.000000298 47 1 0.000000705 -0.000000468 -0.000000571 48 1 0.000000789 -0.000000126 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001078 RMS 0.000000449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000129 Search for a local minimum. Step number 199 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00120 0.00201 0.00308 0.00361 0.00435 Eigenvalues --- 0.00632 0.00793 0.00866 0.01114 0.01337 Eigenvalues --- 0.01552 0.01711 0.01737 0.01862 0.01973 Eigenvalues --- 0.02018 0.02038 0.02077 0.02116 0.02128 Eigenvalues --- 0.02141 0.02182 0.02208 0.02222 0.02249 Eigenvalues --- 0.02280 0.02318 0.02389 0.02463 0.02575 Eigenvalues --- 0.02748 0.03277 0.03859 0.04398 0.04510 Eigenvalues --- 0.04725 0.04815 0.05124 0.05167 0.05362 Eigenvalues --- 0.05529 0.05653 0.05918 0.06348 0.07024 Eigenvalues --- 0.07185 0.07346 0.08130 0.08946 0.10476 Eigenvalues --- 0.11031 0.12243 0.12401 0.13530 0.13846 Eigenvalues --- 0.14473 0.14777 0.14949 0.15195 0.15359 Eigenvalues --- 0.15515 0.15713 0.15874 0.16165 0.16594 Eigenvalues --- 0.16918 0.17936 0.18683 0.18865 0.19591 Eigenvalues --- 0.20244 0.20802 0.21355 0.21760 0.21944 Eigenvalues --- 0.22056 0.22625 0.22962 0.23176 0.23585 Eigenvalues --- 0.24128 0.24738 0.24978 0.25451 0.25748 Eigenvalues --- 0.27038 0.27316 0.28245 0.29085 0.30588 Eigenvalues --- 0.31012 0.31715 0.32897 0.33012 0.33669 Eigenvalues --- 0.33808 0.34174 0.34303 0.34568 0.34839 Eigenvalues --- 0.35054 0.35133 0.35394 0.35707 0.35762 Eigenvalues --- 0.35860 0.36023 0.36168 0.36861 0.37131 Eigenvalues --- 0.37460 0.37530 0.38298 0.39217 0.40696 Eigenvalues --- 0.41373 0.42509 0.42986 0.44105 0.44317 Eigenvalues --- 0.45085 0.46069 0.46491 0.47259 0.47539 Eigenvalues --- 0.47742 0.48543 0.48741 0.49665 0.50419 Eigenvalues --- 0.51911 0.52179 0.53056 0.54601 0.55334 Eigenvalues --- 0.59446 0.64674 1.23468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.44743253D-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= 1.19947526D-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 3.28327 0.00000 0.00000 0.00001 0.00001 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00001 0.00001 1.90544 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93709 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90900 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00000 0.00000 2.14004 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00001 -0.00001 2.11159 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24340 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 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D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 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 0.000036 0.000004 NO Predicted change in Energy=-2.249968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932656 6.655196 2 9 0 -2.048449 10.786329 2.831777 3 9 0 2.369571 9.510021 -0.033319 4 8 0 1.063271 8.401886 4.432478 5 7 0 1.116162 11.122859 5.115045 6 7 0 2.082081 10.826808 6.007255 7 7 0 2.796582 12.409313 4.554797 8 7 0 -0.504000 7.371655 6.474188 9 7 0 3.790297 4.335317 11.992564 10 6 0 3.063918 11.625449 5.630457 11 6 0 1.562577 12.059199 4.254270 12 6 0 -0.124539 10.393527 5.118203 13 6 0 -0.076245 9.167897 4.167956 14 6 0 -1.366533 8.305751 4.350773 15 6 0 -1.345532 7.084263 3.427077 16 6 0 -1.491300 7.859276 5.778589 17 6 0 -2.204447 7.262035 8.025267 18 6 0 -0.879864 7.033844 7.754601 19 6 0 3.001828 4.797931 11.275761 20 6 0 0.115782 6.469324 8.673849 21 6 0 -0.119575 6.404929 10.053571 22 6 0 0.820861 5.856365 10.908804 23 6 0 2.028319 5.364715 10.395359 24 6 0 2.278117 5.434453 9.019413 25 6 0 1.329012 5.981864 8.171433 26 6 0 0.036611 9.654012 2.730891 27 6 0 1.163762 9.344259 1.971463 28 6 0 1.277947 9.821925 0.674965 29 6 0 0.301297 10.612500 0.088986 30 6 0 -0.827816 10.929789 0.836417 31 6 0 -0.939404 10.449637 2.130127 32 1 0 4.007963 11.647191 6.157312 33 1 0 0.960192 12.445548 3.443424 34 1 0 0.944312 8.018649 5.319629 35 1 0 -2.230668 8.930554 4.106714 36 1 0 -2.751812 7.052567 8.932900 37 1 0 -1.038900 6.806088 10.468507 38 1 0 0.634278 5.812652 11.976569 39 1 0 3.215049 5.056906 8.623797 40 1 0 1.517006 6.032296 7.104710 41 1 0 1.949476 8.739799 2.406813 42 1 0 0.429775 10.968667 -0.926782 43 1 0 -1.624443 11.544333 0.431873 44 1 0 -0.941871 11.060932 4.837144 45 1 0 -0.279901 10.058439 6.145530 46 1 0 -0.449778 6.490524 3.621329 47 1 0 -2.227575 6.459951 3.592038 48 1 0 -1.333168 7.398128 2.380246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862893 0.000000 3 F 8.714636 5.418177 0.000000 4 O 4.646106 4.234456 4.783067 0.000000 5 N 5.422789 3.916802 5.538767 2.805778 0.000000 6 N 5.875181 5.210238 6.189113 3.065639 1.347844 7 N 7.611299 5.392328 5.444175 4.367928 2.189212 8 N 2.554531 5.226135 7.428167 2.772416 4.306243 9 N 9.348538 12.634340 13.168823 9.007139 10.026066 10 C 7.164616 5.888381 6.085681 3.978580 2.076535 11 C 6.596590 4.084507 5.053016 3.695538 1.347943 12 C 4.077588 3.013880 5.791317 2.418211 1.439193 13 C 4.024891 2.879981 4.873374 1.398299 2.478042 14 C 2.843214 2.987579 5.884641 2.433077 3.831969 15 C 3.720677 3.814940 5.626778 2.923918 5.021896 16 C 1.737437 4.190675 7.170046 2.938072 4.229672 17 C 1.715596 6.278322 9.534983 4.988524 5.865305 18 C 2.543125 6.299281 8.794429 4.084582 5.260363 19 C 8.189821 11.518120 12.267797 7.973520 9.028559 20 C 3.982413 7.579594 9.494219 4.756234 5.943168 21 C 4.703176 8.664383 10.843560 6.081418 6.940817 22 C 6.076485 9.888167 11.639491 6.962846 7.835228 23 C 6.764800 10.159809 11.227526 6.761041 7.865747 24 C 6.291203 9.254653 9.928272 5.596560 6.996584 25 C 4.975425 7.937384 8.991586 4.461716 5.984701 26 C 5.246056 2.374825 3.619985 2.348883 3.001189 27 C 6.417187 3.624640 2.345336 2.637189 3.612173 28 C 7.585799 4.080052 1.338130 4.022624 4.629570 29 C 7.818350 3.615857 2.346950 4.932884 5.117200 30 C 6.893058 2.343499 3.604922 4.785203 4.703508 31 C 5.569084 1.354864 4.063581 3.674890 3.686234 32 H 7.937969 6.962787 6.750981 4.709381 3.118294 33 H 6.803119 3.489849 4.763550 4.164139 2.137323 34 H 4.155321 4.775571 5.736689 0.973682 3.115687 35 H 2.840162 2.258887 6.215935 3.351961 4.126040 36 H 2.453371 7.187447 10.614175 6.052215 6.790031 37 H 4.428958 8.670707 11.367378 6.587817 7.206828 38 H 6.778187 10.749964 12.685393 7.987583 8.689708 39 H 7.116378 9.699392 9.771936 5.778079 7.315221 40 H 4.911497 7.319239 7.985794 3.600230 5.480262 41 H 6.564646 4.511351 2.593062 2.236708 3.702419 42 H 8.854139 4.505730 2.586258 5.975897 6.082645 43 H 7.323768 2.552232 4.506326 5.753575 5.442487 44 H 4.157471 2.306820 6.090352 3.354828 2.077635 45 H 3.481539 3.826036 6.745268 2.735475 2.035652 46 H 4.211261 4.651138 5.515663 2.569161 5.112914 47 H 3.483168 4.396320 6.601507 3.912431 5.936568 48 H 4.615695 3.492194 4.898537 3.310908 5.229911 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340959 6.321067 0.000000 9 N 8.993408 11.022579 7.623176 0.000000 10 C 1.320533 1.357555 5.615753 9.703095 0.000000 11 C 2.204909 1.317446 5.583175 11.158059 2.082320 12 C 2.418123 3.593573 3.333826 9.964170 3.456341 13 C 3.285328 4.348512 2.954347 9.976396 4.247245 14 C 4.581768 5.849134 2.474953 10.037640 5.682155 15 C 5.693198 6.839958 3.174218 10.358620 6.702276 16 C 4.650547 6.370748 1.302457 8.884089 5.912361 17 C 5.929107 7.971758 2.304211 7.761577 7.247770 18 C 5.119855 7.256077 1.376535 6.859503 6.414689 19 C 8.059185 10.156113 6.478425 1.161680 8.859363 20 C 5.474005 7.709523 2.456998 5.391652 6.673782 21 C 6.385372 8.648300 3.727509 4.830123 7.546680 22 C 7.093741 9.339057 4.870028 3.507945 8.134775 23 C 7.006627 9.183069 5.080948 2.591388 7.935587 24 C 6.179727 8.297606 4.239233 3.512039 7.101474 25 C 5.359503 7.519702 2.858687 4.834261 6.427792 26 C 4.036578 4.305317 4.417430 11.320657 4.632347 27 C 4.396462 4.328310 5.191063 11.506983 4.711970 28 C 5.485411 4.904480 6.542946 12.825865 5.567701 29 C 6.184094 5.422033 7.205718 13.902205 6.274236 30 C 5.934279 5.399222 6.674552 13.757676 6.213885 31 C 4.929883 4.865896 5.341762 12.530868 5.446231 32 H 2.098706 2.148564 6.224020 9.357406 1.081328 33 H 3.232983 2.146809 6.088824 12.119123 3.143460 34 H 3.106945 4.826365 1.961941 8.136008 4.195039 35 H 5.080122 6.129909 3.319108 10.934114 6.133261 36 H 6.794911 8.868324 3.346601 7.716487 8.101857 37 H 6.768271 9.004389 4.069468 5.634590 7.966560 38 H 7.929099 10.162391 5.831155 3.484714 8.942309 39 H 6.435968 8.413665 4.879570 3.492877 7.220019 40 H 4.950865 6.986108 2.505175 5.651434 5.987463 41 H 4.163697 4.335522 4.943167 10.708627 4.467755 42 H 7.129593 6.142063 8.281593 14.906506 7.097003 43 H 6.733353 6.106730 7.428069 14.660795 7.000899 44 H 3.250886 3.984204 4.059853 10.900796 4.122423 45 H 2.487663 4.185902 2.716072 9.138295 3.728531 46 H 5.559345 6.814857 2.986325 9.628122 6.538357 47 H 6.593622 7.846270 3.479756 10.549772 7.670555 48 H 6.047725 6.848028 4.177150 11.314918 6.911475 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324577 1.551603 0.000000 14 C 4.762076 2.547608 1.562550 0.000000 15 C 5.821627 3.911772 2.549809 1.531565 0.000000 16 C 5.411937 2.954077 2.511774 1.501188 2.480223 17 C 7.171030 4.752186 4.800042 3.910671 4.681099 18 C 6.593332 4.336885 4.250178 3.666148 4.352799 19 C 10.202882 8.888216 8.893370 8.907460 9.258980 20 C 7.271355 5.300919 5.255687 4.925313 5.481077 21 C 8.272381 6.345611 6.502025 6.139212 6.773100 22 C 9.127327 7.416918 7.563734 7.334300 7.885254 23 C 9.096483 7.600797 7.594336 7.530719 7.930742 24 C 8.191816 6.751637 6.558831 6.582099 6.864906 25 C 7.234136 5.558578 5.305976 5.221481 5.556742 26 C 3.230198 2.504418 1.521249 2.531924 2.999768 27 C 3.569477 3.558463 2.528498 3.625192 3.677357 28 C 4.230583 4.694259 3.802969 4.775314 4.685249 29 C 4.586213 5.051961 4.343663 5.124995 5.128680 30 C 4.321026 4.372170 3.842951 4.418879 4.665579 31 C 3.655487 3.097701 2.557469 3.116080 3.629431 32 H 3.125897 4.441733 5.175441 6.581339 7.545490 33 H 1.081483 2.862223 3.513139 4.834755 5.836096 34 H 4.224131 2.612098 1.920588 2.522125 3.114196 35 H 4.919238 2.756661 2.168322 1.093925 2.157351 36 H 8.097524 5.711084 5.859861 4.948267 5.682668 37 H 8.542810 6.506268 6.797190 6.307377 7.053591 38 H 9.975720 8.282354 8.528596 8.268709 8.867382 39 H 8.417573 7.205662 6.898361 7.057240 7.205205 40 H 6.667131 5.065689 4.582026 4.589942 4.777630 41 H 3.818534 3.793150 2.718167 3.868242 3.826071 42 H 5.414407 6.097532 5.427262 6.178222 6.098885 43 H 5.003290 5.053292 4.690702 5.090453 5.379709 44 H 2.758358 1.091996 2.186482 2.829826 4.238529 45 H 3.312797 1.091706 2.178381 2.733832 4.167888 46 H 5.954858 4.192833 2.758017 2.160458 1.092078 47 H 6.793775 4.714336 3.506120 2.173488 1.093150 48 H 5.798525 4.234337 2.812089 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227064 1.371077 0.000000 19 C 7.731684 6.613836 5.697842 0.000000 20 C 3.591269 2.536240 1.467995 4.229984 0.000000 21 C 4.719345 3.032382 2.501766 3.717439 1.401132 22 C 5.973009 4.409442 3.771991 2.451848 2.422370 23 C 6.318633 5.208980 4.268152 1.429710 2.800278 24 C 5.530932 4.941838 3.759075 2.453574 2.421996 25 C 4.147835 3.761055 2.481843 3.719794 1.400702 26 C 3.852798 6.226902 5.739588 10.265907 6.742942 27 C 4.873268 7.233881 6.554320 10.517488 7.367870 28 C 6.129250 8.526843 7.908906 11.857030 8.750584 29 C 6.570025 8.971562 8.541871 12.893642 9.534160 30 C 5.856051 8.187008 7.939923 12.698259 9.067055 31 C 4.508418 6.820104 6.580722 11.450665 7.731534 32 H 6.688320 7.830255 6.908339 8.609483 6.949269 33 H 5.700588 7.607696 7.159511 11.135521 7.986591 34 H 2.483596 4.219908 3.197897 7.076858 3.786511 35 H 2.118836 4.259073 4.327731 9.790445 5.694050 36 H 3.491324 1.080408 2.211996 6.608839 2.937749 37 H 4.827960 2.745143 2.728086 4.583867 2.160439 38 H 6.864525 5.076599 4.648543 2.669473 3.407054 39 H 6.172375 5.881477 4.629482 2.673097 3.406301 40 H 3.761164 4.026027 2.677768 4.596305 2.148632 41 H 4.897257 7.141841 6.286038 9.762377 6.913265 42 H 7.636808 10.040788 9.621039 13.913860 10.607299 43 H 6.494979 8.736940 8.632570 13.583308 9.834342 44 H 3.382128 5.117601 4.973212 9.809880 6.076331 45 H 2.537411 3.880357 3.478109 8.047482 4.408028 46 H 2.758989 4.802996 4.190956 8.565558 5.084119 47 H 2.698373 4.505263 4.412778 9.441852 5.596089 48 H 3.433133 5.713485 5.405727 10.231491 6.524690 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385471 0.000000 26 C 8.012651 9.050714 9.006056 7.897755 6.689878 27 C 8.695233 9.599950 9.356616 8.136459 7.054973 28 C 10.079046 10.984810 10.719880 9.480510 8.422928 29 C 10.824681 11.830436 11.693723 10.510590 9.371496 30 C 10.292322 11.397840 11.423701 10.334746 9.106939 31 C 8.933798 10.062895 10.147802 9.108610 7.848827 32 H 7.726494 8.140513 7.832595 7.055644 6.582507 33 H 9.019369 9.958345 9.980405 9.054503 8.016814 34 H 5.113331 5.994130 5.829363 4.705902 3.525518 35 H 6.797102 8.064173 8.390544 7.529042 6.155326 36 H 2.933259 4.254302 5.276105 5.284502 4.287115 37 H 1.085477 2.134138 3.389800 3.870899 3.400427 38 H 2.148723 1.084826 2.155047 3.404411 3.871737 39 H 3.870548 3.404780 2.154415 1.084848 2.148794 40 H 3.393086 3.871266 3.396391 2.145412 1.084335 41 H 8.258661 9.048304 8.672616 7.399986 6.420438 42 H 11.903681 12.898436 12.733832 11.531291 10.414141 43 H 11.011592 12.169576 12.280122 11.238615 9.978214 44 H 7.040287 8.189004 8.494862 7.714724 6.486241 45 H 5.352254 6.446540 6.739434 6.015306 4.828183 46 H 6.441281 7.424552 7.300404 6.139708 4.911851 47 H 6.796918 7.949361 8.099219 7.128064 5.817967 48 H 7.831933 8.930463 8.926164 7.808709 6.529231 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428168 1.386443 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381249 2.725466 2.394184 1.384444 32 H 5.611129 5.560064 6.390674 7.185718 7.225743 33 H 3.025455 3.438911 3.827366 3.878977 3.505850 34 H 3.193728 3.607716 4.993598 5.873768 5.631551 35 H 2.748970 4.031452 4.988169 5.038048 4.081639 36 H 7.280641 8.309343 9.596968 10.010465 9.180831 37 H 8.314932 9.137494 10.506023 11.136398 10.479820 38 H 10.029747 10.623312 12.008948 12.824353 12.346085 39 H 8.121712 8.175740 9.467930 10.592336 10.558353 40 H 5.868449 6.119159 7.467266 8.466203 8.293077 41 H 2.144730 1.082704 2.149708 3.405264 3.869826 42 H 3.906592 3.402537 2.144762 1.084041 2.166083 43 H 3.408504 3.871015 3.383734 2.166647 1.084405 44 H 2.715355 3.948771 4.877137 4.928647 4.004501 45 H 3.453042 4.474043 5.692971 6.109542 5.407971 46 H 3.322215 3.670065 4.771198 5.480168 5.254115 47 H 4.008758 4.737791 5.665763 5.992515 5.434356 48 H 2.662379 3.192051 3.949772 4.272416 3.887341 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052356 4.158301 0.000000 34 H 4.430690 4.822239 4.808101 0.000000 35 H 2.807467 7.106728 4.793404 3.518981 0.000000 36 H 7.816817 8.631860 8.543861 5.258362 5.204853 37 H 9.100216 8.215444 9.227766 5.649282 6.812200 38 H 10.996842 8.904344 10.812775 7.019786 8.936657 39 H 9.407911 7.081251 9.301219 4.984546 8.066289 40 H 7.091779 6.215261 7.405731 2.731317 5.606508 41 H 3.368342 5.172673 3.973137 3.164634 4.516597 42 H 3.389503 7.965439 4.643406 6.927120 6.047143 43 H 2.133472 8.032138 4.069640 6.551268 4.550144 44 H 2.775181 5.156297 2.734495 3.611919 2.594809 45 H 4.087963 4.572750 3.812807 2.518244 3.038814 46 H 4.258873 7.272818 6.122253 2.676355 3.059561 47 H 4.440064 8.507058 6.783164 3.933824 2.523644 48 H 3.086960 7.800542 5.645024 3.769872 2.476798 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718783 2.461847 0.000000 39 H 6.299336 4.955672 4.297978 0.000000 40 H 4.754580 4.294943 4.956053 2.478379 0.000000 41 H 8.218191 8.812522 10.093471 7.335957 5.439470 42 H 11.075723 12.220338 13.896862 11.572391 9.489715 43 H 9.680619 11.114308 13.085641 11.515860 9.207497 44 H 6.009833 7.058708 9.000004 8.225999 6.039462 45 H 4.786966 5.462783 7.270725 6.585729 4.512065 46 H 5.816187 6.879716 8.452498 6.364818 4.026432 47 H 5.399150 6.987030 8.883105 7.543825 5.152052 48 H 6.713363 8.115237 9.923407 8.071526 5.684149 41 42 43 44 45 41 H 0.000000 42 H 4.288379 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433289 5.925602 4.483971 0.000000 45 H 4.548289 7.165874 6.054879 1.776252 0.000000 46 H 3.505810 6.443034 6.090440 4.754891 4.373840 47 H 4.904102 6.914460 6.016756 4.936836 4.823161 48 H 3.546342 5.176210 4.590427 4.427821 4.729059 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773249 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340537 0.0735358 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5052282656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4678129770 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000044 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001153 0.000000045 -0.000001618 2 9 0.000000323 -0.000000536 -0.000000765 3 9 0.000002054 0.000000617 -0.000000402 4 8 0.000000144 -0.000000088 0.000000944 5 7 -0.000001168 0.000001779 -0.000000326 6 7 -0.000000482 -0.000000514 0.000000465 7 7 -0.000001590 0.000000107 0.000000643 8 7 -0.000000638 0.000000186 -0.000001772 9 7 0.000000756 -0.000000796 0.000001348 10 6 0.000000204 0.000001311 0.000000934 11 6 -0.000000433 -0.000000007 -0.000000273 12 6 -0.000000833 -0.000000426 0.000000447 13 6 -0.000000772 -0.000000588 0.000000411 14 6 -0.000001371 0.000000153 0.000000150 15 6 0.000001014 0.000000855 0.000000644 16 6 0.000000358 -0.000000970 -0.000000201 17 6 -0.000002050 -0.000001195 -0.000000560 18 6 0.000002462 -0.000000624 0.000000780 19 6 -0.000000938 0.000002080 -0.000001496 20 6 0.000000539 -0.000000634 0.000000327 21 6 -0.000000794 0.000000208 -0.000001126 22 6 -0.000000227 -0.000000529 -0.000000555 23 6 -0.000000183 -0.000000657 0.000000567 24 6 -0.000000135 0.000000201 0.000000233 25 6 -0.000000703 -0.000000229 0.000000289 26 6 0.000000178 0.000000458 -0.000000309 27 6 -0.000000058 0.000000910 0.000000927 28 6 0.000000455 -0.000000246 0.000001369 29 6 -0.000000183 0.000001067 -0.000000491 30 6 -0.000000539 0.000000399 0.000000803 31 6 0.000000533 0.000000272 0.000000200 32 1 -0.000001246 0.000000837 0.000000916 33 1 -0.000000046 0.000000054 0.000000957 34 1 0.000000717 0.000000357 -0.000000361 35 1 0.000000963 -0.000001235 -0.000000156 36 1 -0.000000186 -0.000001121 -0.000000332 37 1 -0.000000694 -0.000000653 -0.000000565 38 1 -0.000000772 -0.000000237 0.000000130 39 1 0.000000185 0.000000489 0.000000052 40 1 0.000000251 0.000000407 0.000000055 41 1 0.000000599 0.000000373 0.000000280 42 1 0.000000547 0.000000614 -0.000000131 43 1 0.000000446 -0.000000308 -0.000000049 44 1 0.000000650 -0.000000699 0.000000180 45 1 -0.000000753 -0.000000203 -0.000000735 46 1 0.000000648 -0.000000342 -0.000000614 47 1 0.000000818 -0.000000611 -0.000000540 48 1 0.000000793 -0.000000328 -0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002462 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001757 RMS 0.000000417 Search for a local minimum. Step number 200 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= 9.64D-11 DEPred=-2.25D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00204 0.00267 0.00335 0.00376 0.00454 Eigenvalues --- 0.00711 0.00753 0.00966 0.01282 0.01526 Eigenvalues --- 0.01620 0.01650 0.01789 0.01905 0.01983 Eigenvalues --- 0.02013 0.02034 0.02102 0.02116 0.02142 Eigenvalues --- 0.02181 0.02203 0.02211 0.02230 0.02277 Eigenvalues --- 0.02280 0.02367 0.02409 0.02550 0.02580 Eigenvalues --- 0.02780 0.03691 0.03836 0.04405 0.04523 Eigenvalues --- 0.04747 0.04880 0.05091 0.05269 0.05414 Eigenvalues --- 0.05521 0.05602 0.06038 0.06269 0.06983 Eigenvalues --- 0.07553 0.07565 0.08179 0.09025 0.10505 Eigenvalues --- 0.11226 0.11812 0.12505 0.13554 0.13827 Eigenvalues --- 0.14458 0.14733 0.14926 0.15314 0.15359 Eigenvalues --- 0.15576 0.15721 0.15885 0.16078 0.16686 Eigenvalues --- 0.17217 0.18536 0.18881 0.19310 0.19729 Eigenvalues --- 0.20195 0.20838 0.21163 0.21655 0.22021 Eigenvalues --- 0.22161 0.22536 0.22773 0.23279 0.23602 Eigenvalues --- 0.24051 0.24807 0.25103 0.25514 0.25712 Eigenvalues --- 0.26533 0.27373 0.28650 0.29332 0.30264 Eigenvalues --- 0.30861 0.32035 0.32943 0.33157 0.33399 Eigenvalues --- 0.34066 0.34168 0.34421 0.34699 0.34926 Eigenvalues --- 0.35169 0.35218 0.35431 0.35663 0.35735 Eigenvalues --- 0.35809 0.36054 0.36645 0.36874 0.36910 Eigenvalues --- 0.37552 0.38111 0.38403 0.39140 0.41103 Eigenvalues --- 0.41502 0.42842 0.42884 0.43778 0.44639 Eigenvalues --- 0.45162 0.46058 0.46399 0.47030 0.47072 Eigenvalues --- 0.47524 0.47871 0.48526 0.49245 0.50714 Eigenvalues --- 0.51360 0.52319 0.53497 0.55046 0.55156 Eigenvalues --- 0.59288 0.63835 1.24323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.59417597D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04105146D-03 Quartic linear search produced a step of -0.77975. Iteration 1 RMS(Cart)= 0.00002261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00001 0.00000 -0.00001 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.351137D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932663 6.655192 2 9 0 -2.048449 10.786327 2.831786 3 9 0 2.369580 9.510046 -0.033311 4 8 0 1.063264 8.401865 4.432471 5 7 0 1.116163 11.122839 5.115047 6 7 0 2.082075 10.826793 6.007266 7 7 0 2.796589 12.409283 4.554800 8 7 0 -0.504006 7.371633 6.474176 9 7 0 3.790327 4.335385 11.992562 10 6 0 3.063916 11.625431 5.630471 11 6 0 1.562588 12.059166 4.254265 12 6 0 -0.124539 10.393508 5.118205 13 6 0 -0.076250 9.167880 4.167954 14 6 0 -1.366542 8.305740 4.350769 15 6 0 -1.345547 7.084257 3.427068 16 6 0 -1.491304 7.859262 5.778582 17 6 0 -2.204451 7.262029 8.025260 18 6 0 -0.879867 7.033831 7.754593 19 6 0 3.001849 4.797985 11.275760 20 6 0 0.115777 6.469314 8.673842 21 6 0 -0.119574 6.404944 10.053564 22 6 0 0.820868 5.856396 10.908801 23 6 0 2.028325 5.364739 10.395357 24 6 0 2.278112 5.434450 9.019409 25 6 0 1.329001 5.981843 8.171425 26 6 0 0.036609 9.654008 2.730894 27 6 0 1.163762 9.344262 1.971467 28 6 0 1.277953 9.821944 0.674975 29 6 0 0.301306 10.612531 0.089002 30 6 0 -0.827809 10.929814 0.836435 31 6 0 -0.939401 10.449644 2.130138 32 1 0 4.007954 11.647181 6.157337 33 1 0 0.960212 12.445510 3.443411 34 1 0 0.944313 8.018630 5.319623 35 1 0 -2.230673 8.930546 4.106715 36 1 0 -2.751813 7.052567 8.932896 37 1 0 -1.038898 6.806110 10.468496 38 1 0 0.634291 5.812705 11.976569 39 1 0 3.215042 5.056899 8.623792 40 1 0 1.516988 6.032262 7.104701 41 1 0 1.949472 8.739794 2.406811 42 1 0 0.429787 10.968711 -0.926761 43 1 0 -1.624433 11.544363 0.431896 44 1 0 -0.941867 11.060915 4.837146 45 1 0 -0.279904 10.058420 6.145530 46 1 0 -0.449795 6.490512 3.621310 47 1 0 -2.227590 6.459946 3.592031 48 1 0 -1.333188 7.398125 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714634 5.418178 0.000000 4 O 4.646097 4.234455 4.783068 0.000000 5 N 5.422770 3.916796 5.538749 2.805781 0.000000 6 N 5.875162 5.210234 6.189108 3.065654 1.347844 7 N 7.611279 5.392324 5.444140 4.367926 2.189211 8 N 2.554530 5.226131 7.428169 2.772412 4.306242 9 N 9.348537 12.634310 13.168799 9.007115 10.026011 10 C 7.164597 5.888379 6.085670 3.978592 2.076536 11 C 6.596571 4.084502 5.052975 3.695529 1.347943 12 C 4.077569 3.013876 5.791308 2.418212 1.439193 13 C 4.024877 2.879980 4.873376 1.398299 2.478043 14 C 2.843206 2.987577 5.884651 2.433078 3.831969 15 C 3.720677 3.814938 5.626797 2.923918 5.021895 16 C 1.737434 4.190671 7.170050 2.938069 4.229669 17 C 1.715597 6.278311 9.534984 4.988519 5.865294 18 C 2.543126 6.299273 8.794430 4.084577 5.260354 19 C 8.189819 11.518092 12.267778 7.973497 9.028509 20 C 3.982412 7.579584 9.494219 4.756228 5.943154 21 C 4.703171 8.664361 10.843550 6.081404 6.940787 22 C 6.076481 9.888143 11.639479 6.962831 7.835190 23 C 6.764798 10.159789 11.227517 6.761027 7.865712 24 C 6.291202 9.254642 9.928272 5.596553 6.996566 25 C 4.975424 7.937379 8.991592 4.461715 5.984696 26 C 5.246045 2.374824 3.619987 2.348882 3.001181 27 C 6.417179 3.624638 2.345339 2.637187 3.612159 28 C 7.585793 4.080051 1.338132 4.022623 4.629551 29 C 7.818344 3.615856 2.346953 4.932884 5.117180 30 C 6.893048 2.343496 3.604926 4.785202 4.703488 31 C 5.569072 1.354862 4.063584 3.674889 3.686220 32 H 7.937950 6.962785 6.750981 4.709399 3.118294 33 H 6.803103 3.489845 4.763492 4.164123 2.137322 34 H 4.155320 4.775573 5.736689 0.973681 3.115685 35 H 2.840150 2.258887 6.215944 3.351961 4.126038 36 H 2.453374 7.187436 10.614177 6.052210 6.790017 37 H 4.428949 8.670679 11.367363 6.587800 7.206792 38 H 6.778182 10.749933 12.685376 7.987563 8.689660 39 H 7.116376 9.699383 9.771937 5.778072 7.315204 40 H 4.911495 7.319240 7.985807 3.600235 5.480270 41 H 6.564639 4.511350 2.593063 2.236708 3.702411 42 H 8.854135 4.505729 2.586263 5.975899 6.082624 43 H 7.323757 2.552230 4.506330 5.753574 5.442467 44 H 4.157451 2.306814 6.090338 3.354826 2.077631 45 H 3.481518 3.826029 6.745262 2.735479 2.035654 46 H 4.211267 4.651136 5.515679 2.569163 5.112917 47 H 3.483172 4.396321 6.601530 3.912430 5.936567 48 H 4.615692 3.492192 4.898563 3.310912 5.229914 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340962 6.321064 0.000000 9 N 8.993346 11.022507 7.623168 0.000000 10 C 1.320533 1.357555 5.615755 9.703023 0.000000 11 C 2.204909 1.317445 5.583169 11.157996 2.082320 12 C 2.418122 3.593573 3.333823 9.964126 3.456342 13 C 3.285335 4.348510 2.954342 9.976368 4.247252 14 C 4.581774 5.849132 2.474951 10.037630 5.682160 15 C 5.693206 6.839954 3.174215 10.358629 6.702284 16 C 4.650546 6.370742 1.302456 8.884081 5.912360 17 C 5.929093 7.971745 2.304211 7.761578 7.247757 18 C 5.119845 7.256066 1.376535 6.859498 6.414680 19 C 8.059128 10.156047 6.478417 1.161681 8.859298 20 C 5.473991 7.709506 2.456998 5.391649 6.673767 21 C 6.385337 8.648265 3.727505 4.830126 7.546644 22 C 7.093697 9.339011 4.870024 3.507948 8.134728 23 C 7.006588 9.183025 5.080943 2.591387 7.935544 24 C 6.179709 8.297581 4.239230 3.512034 7.101453 25 C 5.359501 7.519693 2.858686 4.834257 6.427789 26 C 4.036579 4.305306 4.417427 11.320630 4.632347 27 C 4.396462 4.328289 5.191061 11.506957 4.711967 28 C 5.485405 4.904449 6.542945 12.825839 5.567690 29 C 6.184084 5.422001 7.205719 13.902179 6.274221 30 C 5.934268 5.399197 6.674550 13.757647 6.213870 31 C 4.929876 4.865880 5.341759 12.530839 5.446224 32 H 2.098706 2.148565 6.224024 9.357328 1.081328 33 H 3.232982 2.146806 6.088817 12.119062 3.143458 34 H 3.106949 4.826356 1.961944 8.135983 4.195039 35 H 5.080122 6.129906 3.319106 10.934100 6.133262 36 H 6.794893 8.868309 3.346602 7.716491 8.101840 37 H 6.768230 9.004350 4.069462 5.634596 7.966519 38 H 7.929043 10.162333 5.831149 3.484723 8.942249 39 H 6.435954 8.413641 4.879566 3.492871 7.220002 40 H 4.950881 6.986113 2.505173 5.651429 5.987478 41 H 4.163704 4.335506 4.943165 10.708604 4.467759 42 H 7.129582 6.142028 8.281595 14.906481 7.096986 43 H 6.733339 6.106706 7.428067 14.660764 7.000883 44 H 3.250880 3.984202 4.059851 10.900753 4.122419 45 H 2.487661 4.185903 2.716073 9.138255 3.728531 46 H 5.559360 6.814856 2.986329 9.628140 6.538370 47 H 6.593628 7.846267 3.479752 10.549787 7.670561 48 H 6.047738 6.848028 4.177150 11.314927 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324571 1.551603 0.000000 14 C 4.762071 2.547607 1.562549 0.000000 15 C 5.821617 3.911770 2.549807 1.531563 0.000000 16 C 5.411931 2.954073 2.511769 1.501186 2.480221 17 C 7.171019 4.752174 4.800033 3.910666 4.681099 18 C 6.593321 4.336876 4.250170 3.666146 4.352800 19 C 10.202824 8.888175 8.893345 8.907451 9.258988 20 C 7.271339 5.300905 5.255679 4.925311 5.481082 21 C 8.272349 6.345583 6.502007 6.139204 6.773103 22 C 9.127286 7.416884 7.563714 7.334291 7.885260 23 C 9.096443 7.600768 7.594318 7.530714 7.930751 24 C 8.191791 6.751620 6.558821 6.582097 6.864914 25 C 7.234125 5.558571 5.305973 5.221481 5.556748 26 C 3.230179 2.504413 1.521249 2.531927 2.999773 27 C 3.569444 3.558455 2.528497 3.625196 3.677368 28 C 4.230543 4.694248 3.802968 4.775321 4.685264 29 C 4.586174 5.051950 4.343663 5.125003 5.128696 30 C 4.320995 4.372158 3.842950 4.418884 4.665591 31 C 3.655465 3.097692 2.557468 3.116084 3.629437 32 H 3.125897 4.441733 5.175452 6.581347 7.545503 33 H 1.081481 2.862225 3.513128 4.834747 5.836079 34 H 4.224119 2.612098 1.920590 2.522134 3.114205 35 H 4.919234 2.756659 2.168321 1.093923 2.157348 36 H 8.097511 5.711070 5.859852 4.948263 5.682669 37 H 8.542775 6.506235 6.797167 6.307363 7.053588 38 H 9.975669 8.282314 8.528571 8.268698 8.867387 39 H 8.417549 7.205646 6.898352 7.057238 7.205213 40 H 6.667132 5.065693 4.582029 4.589944 4.777633 41 H 3.818508 3.793145 2.718168 3.868246 3.826079 42 H 5.414367 6.097521 5.427264 6.178231 6.098904 43 H 5.003262 5.053280 4.690700 5.090457 5.379719 44 H 2.758359 1.091994 2.186479 2.829824 4.238524 45 H 3.312800 1.091704 2.178381 2.733832 4.167887 46 H 5.954849 4.192834 2.758017 2.160460 1.092078 47 H 6.793767 4.714333 3.506118 2.173487 1.093150 48 H 5.798518 4.234338 2.812092 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697836 0.000000 20 C 3.591266 2.536240 1.467993 4.229980 0.000000 21 C 4.719338 3.032379 2.501762 3.717440 1.401130 22 C 5.973002 4.409441 3.771986 2.451850 2.422367 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530928 4.941837 3.759070 2.453570 2.421994 25 C 4.147833 3.761053 2.481839 3.719789 1.400701 26 C 3.852796 6.226896 5.739583 10.265883 6.742935 27 C 4.873267 7.233877 6.554317 10.517465 7.367865 28 C 6.129250 8.526840 7.908904 11.857007 8.750580 29 C 6.570027 8.971559 8.541870 12.893619 9.534156 30 C 5.856051 8.187002 7.939918 12.698232 9.067048 31 C 4.508417 6.820096 6.580716 11.450638 7.731526 32 H 6.688320 7.830241 6.908330 8.609413 6.949255 33 H 5.700581 7.607687 7.159501 11.135466 7.986576 34 H 2.483601 4.219909 3.197897 7.076834 3.786508 35 H 2.118834 4.259065 4.327727 9.790431 5.694044 36 H 3.491323 1.080409 2.211997 6.608841 2.937749 37 H 4.827949 2.745137 2.728079 4.583870 2.160437 38 H 6.864516 5.076597 4.648537 2.669479 3.407051 39 H 6.172370 5.881475 4.629476 2.673092 3.406299 40 H 3.761162 4.026024 2.677763 4.596301 2.148630 41 H 4.897256 7.141838 6.286036 9.762357 6.913262 42 H 7.636812 10.040786 9.621039 13.913838 10.607297 43 H 6.494978 8.736932 8.632564 13.583279 9.834334 44 H 3.382125 5.117590 4.973203 9.809839 6.076319 45 H 2.537408 3.880344 3.478100 8.047443 4.408016 46 H 2.758992 4.803003 4.190965 8.565576 5.084132 47 H 2.698371 4.505263 4.412779 9.441866 5.596093 48 H 3.433132 5.713485 5.405729 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786962 2.411586 1.385470 0.000000 26 C 8.012634 9.050695 9.006040 7.897748 6.689877 27 C 8.695219 9.599934 9.356603 8.136455 7.054974 28 C 10.079033 10.984793 10.719868 9.480506 8.422930 29 C 10.824667 11.830418 11.693711 10.510587 9.371499 30 C 10.292303 11.397818 11.423684 10.334739 9.106938 31 C 8.933778 10.062872 10.147784 9.108601 7.848825 32 H 7.726455 8.140462 7.832549 7.055625 6.582507 33 H 9.019340 9.958307 9.980368 9.054478 8.016802 34 H 5.113319 5.994114 5.829348 4.705893 3.525516 35 H 6.797089 8.064160 8.390534 7.529036 6.155323 36 H 2.933257 4.254301 5.276104 5.284500 4.287112 37 H 1.085476 2.134140 3.389801 3.870899 3.400425 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393084 3.871264 3.396391 2.145413 1.084335 41 H 8.258650 9.048291 8.672606 7.399983 6.420441 42 H 11.903668 12.898420 12.733821 11.531290 10.414146 43 H 11.011572 12.169552 12.280104 11.238606 9.978212 44 H 7.040259 8.188971 8.494832 7.714707 6.486234 45 H 5.352226 6.446507 6.739406 6.015291 4.828179 46 H 6.441293 7.424568 7.300422 6.139724 4.911864 47 H 6.796923 7.949370 8.099231 7.128072 5.817970 48 H 7.831935 8.930469 8.926174 7.808720 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428170 1.386446 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611135 5.560070 6.390672 7.185710 7.225733 33 H 3.025426 3.438864 3.827309 3.878920 3.505806 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031456 4.988175 5.038056 4.081645 36 H 7.280634 8.309338 9.596965 10.010462 9.180823 37 H 8.314910 9.137475 10.506004 11.136376 10.479794 38 H 10.029722 10.623291 12.008926 12.824330 12.346056 39 H 8.121706 8.175737 9.467928 10.592334 10.558347 40 H 5.868454 6.119167 7.467276 8.466214 8.293084 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402540 2.144766 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715345 3.948758 4.877122 4.928630 4.004483 45 H 3.453038 4.474036 5.692962 6.109531 5.407959 46 H 3.322219 3.670074 4.771210 5.480182 5.254124 47 H 4.008764 4.737804 5.665782 5.992536 5.434374 48 H 2.662389 3.192070 3.949795 4.272440 3.887359 31 32 33 34 35 31 C 0.000000 32 H 6.490667 0.000000 33 H 3.052326 4.158300 0.000000 34 H 4.430691 4.822245 4.808085 0.000000 35 H 2.807472 7.106731 4.793400 3.518987 0.000000 36 H 7.816808 8.631840 8.543852 5.258362 5.204846 37 H 9.100190 8.215399 9.227735 5.649268 6.812182 38 H 10.996813 8.904278 10.812729 7.019768 8.936641 39 H 9.407903 7.081238 9.301192 4.984536 8.066284 40 H 7.091783 6.215282 7.405727 2.731322 5.606508 41 H 3.368342 5.172688 3.973098 3.164632 4.516600 42 H 3.389504 7.965429 4.643349 6.927123 6.047152 43 H 2.133472 8.032125 4.069604 6.551269 4.550149 44 H 2.775166 5.156291 2.734502 3.611919 2.594807 45 H 4.087954 4.572748 3.812812 2.518248 3.038810 46 H 4.258877 7.272840 6.122235 2.676369 3.059560 47 H 4.440074 8.507069 6.783152 3.933833 2.523643 48 H 3.086971 7.800562 5.645008 3.769884 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313631 0.000000 38 H 4.718782 2.461848 0.000000 39 H 6.299334 4.955671 4.297980 0.000000 40 H 4.754575 4.294940 4.956052 2.478378 0.000000 41 H 8.218188 8.812506 10.093454 7.335955 5.439480 42 H 11.075722 12.220318 13.896839 11.572391 9.489727 43 H 9.680610 11.114281 13.085610 11.515853 9.207503 44 H 6.009820 7.058675 8.999963 8.225983 6.039464 45 H 4.786951 5.462749 7.270685 6.585716 4.512071 46 H 5.816197 6.879724 8.452515 6.364833 4.026442 47 H 5.399153 6.987030 8.883116 7.543832 5.152050 48 H 6.713363 8.115234 9.923412 8.071537 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925585 4.483954 0.000000 45 H 4.548287 7.165863 6.054865 1.776249 0.000000 46 H 3.505818 6.443049 6.090447 4.754890 4.373845 47 H 4.904111 6.914485 6.016773 4.936833 4.823158 48 H 3.546356 5.176235 4.590441 4.427817 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5078769642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4704616115 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000021 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000027 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000001013 -0.000000424 2 9 -0.000000522 -0.000000211 0.000000046 3 9 0.000000323 0.000000955 0.000000739 4 8 0.000000305 0.000000404 0.000000089 5 7 -0.000000429 0.000000207 0.000000529 6 7 -0.000000405 0.000000423 0.000000736 7 7 -0.000000880 0.000000591 0.000000756 8 7 0.000000293 -0.000000237 -0.000000310 9 7 -0.000000387 0.000000432 0.000000099 10 6 -0.000000690 0.000000353 0.000000829 11 6 -0.000000453 0.000000647 0.000000002 12 6 -0.000000474 -0.000000419 -0.000000175 13 6 0.000000031 0.000000081 0.000000105 14 6 0.000000548 -0.000000008 -0.000000384 15 6 0.000000547 -0.000000205 -0.000000401 16 6 -0.000000084 -0.000000340 -0.000000567 17 6 -0.000000423 -0.000000772 -0.000000209 18 6 -0.000000644 -0.000000304 -0.000000541 19 6 0.000000063 -0.000000064 0.000000647 20 6 0.000000013 -0.000000322 -0.000000517 21 6 -0.000000484 -0.000000427 0.000000168 22 6 -0.000000338 -0.000000365 0.000000182 23 6 -0.000000095 0.000000103 -0.000000067 24 6 0.000000041 0.000000265 -0.000000139 25 6 0.000000328 -0.000000156 -0.000000052 26 6 -0.000000074 -0.000000085 0.000000456 27 6 0.000000572 0.000000525 -0.000000124 28 6 0.000000515 0.000000855 -0.000000414 29 6 0.000000612 0.000000245 0.000000449 30 6 0.000000716 0.000000071 -0.000000423 31 6 0.000000575 -0.000000106 -0.000000586 32 1 -0.000000904 0.000000741 0.000000823 33 1 -0.000000631 0.000000251 0.000000300 34 1 0.000000099 0.000000105 0.000000142 35 1 0.000000068 -0.000000558 -0.000000450 36 1 -0.000000148 -0.000000919 -0.000000797 37 1 -0.000000631 -0.000000573 -0.000000321 38 1 -0.000000536 -0.000000387 -0.000000126 39 1 0.000000204 0.000000419 0.000000296 40 1 0.000000271 0.000000183 -0.000000031 41 1 0.000000614 0.000000454 0.000000438 42 1 0.000000524 0.000000385 0.000000504 43 1 0.000000231 -0.000000123 -0.000000054 44 1 -0.000000449 -0.000000127 0.000000017 45 1 -0.000000456 -0.000000276 0.000000032 46 1 0.000000946 -0.000000086 -0.000000246 47 1 0.000000761 -0.000000480 -0.000000573 48 1 0.000000772 -0.000000135 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000126 Search for a local minimum. Step number 201 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 DE= -1.34D-10 DEPred=-1.35D-10 R= 9.93D-01 Trust test= 9.93D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00191 0.00263 0.00317 0.00391 0.00462 Eigenvalues --- 0.00717 0.00806 0.01131 0.01402 0.01508 Eigenvalues --- 0.01649 0.01756 0.01795 0.01958 0.01992 Eigenvalues --- 0.02034 0.02060 0.02114 0.02143 0.02169 Eigenvalues --- 0.02194 0.02215 0.02231 0.02260 0.02284 Eigenvalues --- 0.02302 0.02376 0.02438 0.02587 0.02656 Eigenvalues --- 0.02795 0.03684 0.03809 0.04497 0.04736 Eigenvalues --- 0.04820 0.04975 0.05174 0.05301 0.05513 Eigenvalues --- 0.05526 0.05679 0.06036 0.06354 0.07265 Eigenvalues --- 0.07434 0.07814 0.08135 0.09116 0.10849 Eigenvalues --- 0.11405 0.12495 0.12973 0.13678 0.14188 Eigenvalues --- 0.14509 0.14818 0.14930 0.15303 0.15413 Eigenvalues --- 0.15609 0.15777 0.15894 0.16180 0.16792 Eigenvalues --- 0.17807 0.18729 0.19191 0.19481 0.20042 Eigenvalues --- 0.20824 0.21069 0.21603 0.21798 0.22167 Eigenvalues --- 0.22290 0.22794 0.23100 0.23644 0.23751 Eigenvalues --- 0.24350 0.24855 0.25280 0.25568 0.26535 Eigenvalues --- 0.27642 0.28162 0.29050 0.29702 0.30857 Eigenvalues --- 0.31588 0.32260 0.33153 0.33447 0.33861 Eigenvalues --- 0.34072 0.34372 0.34535 0.34553 0.34856 Eigenvalues --- 0.35247 0.35369 0.35476 0.35698 0.35787 Eigenvalues --- 0.35897 0.36170 0.36851 0.36912 0.37085 Eigenvalues --- 0.37826 0.38030 0.38696 0.39703 0.41710 Eigenvalues --- 0.42410 0.42887 0.43481 0.44550 0.45215 Eigenvalues --- 0.46000 0.46328 0.46972 0.47484 0.47775 Eigenvalues --- 0.47982 0.48734 0.49509 0.50767 0.51886 Eigenvalues --- 0.52490 0.52856 0.55103 0.55342 0.56103 Eigenvalues --- 0.60458 0.64787 1.24994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.11874003D-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= 1.91283718D-03 Quartic linear search produced a step of -0.03511. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 0.00000 -0.00000 0.00000 0.00000 -3.10974 D102 0.01953 0.00000 -0.00000 0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 -0.00000 -0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10743 -0.00000 0.00000 -0.00001 -0.00001 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 -0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.257622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932655 6.655190 2 9 0 -2.048454 10.786326 2.831783 3 9 0 2.369584 9.510058 -0.033306 4 8 0 1.063261 8.401867 4.432472 5 7 0 1.116160 11.122834 5.115052 6 7 0 2.082062 10.826794 6.007283 7 7 0 2.796598 12.409260 4.554802 8 7 0 -0.504008 7.371631 6.474173 9 7 0 3.790335 4.335400 11.992561 10 6 0 3.063911 11.625420 5.630486 11 6 0 1.562598 12.059147 4.254260 12 6 0 -0.124545 10.393506 5.118205 13 6 0 -0.076255 9.167880 4.167954 14 6 0 -1.366545 8.305738 4.350767 15 6 0 -1.345547 7.084255 3.427065 16 6 0 -1.491308 7.859258 5.778579 17 6 0 -2.204453 7.262023 8.025258 18 6 0 -0.879869 7.033827 7.754590 19 6 0 3.001855 4.797997 11.275759 20 6 0 0.115777 6.469314 8.673839 21 6 0 -0.119566 6.404960 10.053563 22 6 0 0.820878 5.856416 10.908801 23 6 0 2.028329 5.364747 10.395355 24 6 0 2.278109 5.434442 9.019404 25 6 0 1.328996 5.981831 8.171420 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163761 9.344266 1.971468 28 6 0 1.277955 9.821953 0.674978 29 6 0 0.301310 10.612542 0.089007 30 6 0 -0.827807 10.929821 0.836437 31 6 0 -0.939403 10.449646 2.130137 32 1 0 4.007945 11.647171 6.157359 33 1 0 0.960231 12.445483 3.443395 34 1 0 0.944308 8.018630 5.319623 35 1 0 -2.230677 8.930542 4.106712 36 1 0 -2.751814 7.052558 8.932894 37 1 0 -1.038885 6.806137 10.468496 38 1 0 0.634307 5.812738 11.976570 39 1 0 3.215035 5.056882 8.623786 40 1 0 1.516977 6.032239 7.104694 41 1 0 1.949471 8.739797 2.406813 42 1 0 0.429793 10.968726 -0.926755 43 1 0 -1.624431 11.544372 0.431899 44 1 0 -0.941871 11.060917 4.837146 45 1 0 -0.279913 10.058417 6.145529 46 1 0 -0.449790 6.490516 3.621303 47 1 0 -2.227585 6.459938 3.592032 48 1 0 -1.333195 7.398123 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862880 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422770 3.916801 5.538745 2.805775 0.000000 6 N 5.875156 5.210240 6.189118 3.065658 1.347844 7 N 7.611279 5.392332 5.444120 4.367908 2.189211 8 N 2.554530 5.226132 7.428168 2.772411 4.306237 9 N 9.348537 12.634308 13.168792 9.007110 10.025997 10 C 7.164593 5.888386 6.085670 3.978585 2.076536 11 C 6.596575 4.084509 5.052950 3.695510 1.347943 12 C 4.077571 3.013877 5.791306 2.418210 1.439193 13 C 4.024877 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884652 2.433079 3.831969 15 C 3.720678 3.814939 5.626800 2.923918 5.021894 16 C 1.737434 4.190673 7.170051 2.938069 4.229667 17 C 1.715597 6.278314 9.534984 4.988518 5.865291 18 C 2.543125 6.299274 8.794429 4.084575 5.260349 19 C 8.189818 11.518091 12.267771 7.973493 9.028495 20 C 3.982412 7.579584 9.494216 4.756225 5.943146 21 C 4.703171 8.664357 10.843543 6.081396 6.940767 22 C 6.076481 9.888139 11.639471 6.962823 7.835170 23 C 6.764797 10.159788 11.227511 6.761022 7.865699 24 C 6.291201 9.254645 9.928271 5.596553 6.996563 25 C 4.975423 7.937383 8.991592 4.461717 5.984697 26 C 5.246047 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624639 2.345338 2.637188 3.612159 28 C 7.585796 4.080052 1.338132 4.022623 4.629549 29 C 7.818348 3.615856 2.346953 4.932884 5.117178 30 C 6.893054 2.343497 3.604925 4.785202 4.703489 31 C 5.569076 1.354863 4.063583 3.674889 3.686222 32 H 7.937943 6.962792 6.750986 4.709395 3.118294 33 H 6.803111 3.489851 4.763449 4.164099 2.137323 34 H 4.155319 4.775574 5.736689 0.973682 3.115680 35 H 2.840152 2.258889 6.215946 3.351961 4.126041 36 H 2.453374 7.187440 10.614177 6.052209 6.790014 37 H 4.428949 8.670670 11.367352 6.587789 7.206765 38 H 6.778183 10.749926 12.685365 7.987553 8.689634 39 H 7.116375 9.699388 9.771939 5.778077 7.315208 40 H 4.911493 7.319249 7.985812 3.600245 5.480282 41 H 6.564639 4.511351 2.593063 2.236708 3.702409 42 H 8.854139 4.505729 2.586262 5.975898 6.082621 43 H 7.323763 2.552230 4.506329 5.753574 5.442467 44 H 4.157457 2.306817 6.090336 3.354826 2.077632 45 H 3.481517 3.826029 6.745260 2.735478 2.035653 46 H 4.211272 4.651134 5.515675 2.569160 5.112911 47 H 3.483171 4.396327 6.601535 3.912428 5.936566 48 H 4.615692 3.492192 4.898572 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340956 6.321052 0.000000 9 N 8.993328 11.022476 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702994 0.000000 11 C 2.204910 1.317445 5.583161 11.157974 2.082320 12 C 2.418122 3.593573 3.333822 9.964121 3.456341 13 C 3.285340 4.348503 2.954341 9.976365 4.247251 14 C 4.581775 5.849127 2.474951 10.037630 5.682157 15 C 5.693209 6.839944 3.174215 10.358630 6.702280 16 C 4.650543 6.370736 1.302456 8.884081 5.912354 17 C 5.929084 7.971740 2.304212 7.761579 7.247747 18 C 5.119836 7.256055 1.376536 6.859499 6.414667 19 C 8.059109 10.156018 6.478417 1.161681 8.859270 20 C 5.473977 7.709489 2.456998 5.391649 6.673749 21 C 6.385308 8.648237 3.727504 4.830126 7.546612 22 C 7.093668 9.338979 4.870023 3.507948 8.134693 23 C 7.006569 9.182998 5.080943 2.591387 7.935517 24 C 6.179706 8.297565 4.239230 3.512034 7.101441 25 C 5.359502 7.519682 2.858687 4.834257 6.427782 26 C 4.036589 4.305300 4.417426 11.320626 4.632351 27 C 4.396473 4.328274 5.191060 11.506952 4.711969 28 C 5.485415 4.904434 6.542945 12.825833 5.567692 29 C 6.184091 5.421991 7.205719 13.902173 6.274223 30 C 5.934274 5.399194 6.674551 13.757643 6.213874 31 C 4.929884 4.865880 5.341759 12.530835 5.446229 32 H 2.098706 2.148565 6.224013 9.357293 1.081327 33 H 3.232983 2.146807 6.088808 12.119041 3.143459 34 H 3.106951 4.826340 1.961942 8.135979 4.195031 35 H 5.080124 6.129907 3.319106 10.934100 6.133264 36 H 6.794882 8.868305 3.346603 7.716491 8.101829 37 H 6.768192 9.004316 4.069459 5.634597 7.966479 38 H 7.929006 10.162295 5.831148 3.484723 8.942206 39 H 6.435961 8.413630 4.879568 3.492871 7.219998 40 H 4.950898 6.986113 2.505176 5.651430 5.987485 41 H 4.163716 4.335486 4.943163 10.708598 4.467759 42 H 7.129588 6.142016 8.281595 14.906474 7.096987 43 H 6.733344 6.106706 7.428068 14.660760 7.000887 44 H 3.250877 3.984206 4.059854 10.900748 4.122419 45 H 2.487657 4.185904 2.716072 9.138251 3.728528 46 H 5.559360 6.814836 2.986331 9.628143 6.538360 47 H 6.593628 7.846259 3.479747 10.549783 7.670556 48 H 6.047748 6.848023 4.177151 11.314931 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171018 4.752175 4.800034 3.910668 4.681101 18 C 6.593314 4.336875 4.250169 3.666145 4.352800 19 C 10.202804 8.888170 8.893342 8.907451 9.258989 20 C 7.271327 5.300903 5.255677 4.925311 5.481082 21 C 8.272329 6.345572 6.502000 6.139202 6.773105 22 C 9.127263 7.416873 7.563707 7.334290 7.885262 23 C 9.096424 7.600763 7.594315 7.530713 7.930751 24 C 8.191780 6.751623 6.558823 6.582098 6.864912 25 C 7.234119 5.558577 5.305976 5.221482 5.556746 26 C 3.230169 2.504413 1.521249 2.531927 2.999772 27 C 3.569425 3.558454 2.528498 3.625197 3.677369 28 C 4.230523 4.694246 3.802969 4.775323 4.685268 29 C 4.586159 5.051947 4.343663 5.125006 5.128702 30 C 4.320987 4.372156 3.842951 4.418887 4.665596 31 C 3.655462 3.097692 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175452 6.581344 7.545501 33 H 1.081481 2.862226 3.513114 4.834739 5.836064 34 H 4.224104 2.612097 1.920590 2.522133 3.114205 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682671 37 H 8.542749 6.506216 6.797156 6.307359 7.053591 38 H 9.975641 8.282298 8.528562 8.268696 8.867391 39 H 8.417542 7.205654 6.898357 7.057240 7.205211 40 H 6.667134 5.065707 4.582039 4.589947 4.777629 41 H 3.818484 3.793145 2.718168 3.868246 3.826078 42 H 5.414350 6.097517 5.427263 6.178234 6.098909 43 H 5.003258 5.053278 4.690700 5.090460 5.379725 44 H 2.758366 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954830 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265879 6.742933 27 C 4.873268 7.233878 6.554316 10.517461 7.367863 28 C 6.129252 8.526842 7.908903 11.857003 8.750578 29 C 6.570029 8.971562 8.541870 12.893614 9.534155 30 C 5.856053 8.187005 7.939919 12.698229 9.067047 31 C 4.508418 6.820099 6.580716 11.450635 7.731525 32 H 6.688313 7.830228 6.908315 8.609379 6.949233 33 H 5.700578 7.607691 7.159496 11.135447 7.986566 34 H 2.483600 4.219908 3.197894 7.076831 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728079 4.583872 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762351 6.913258 42 H 7.636814 10.040789 9.621039 13.913832 10.607295 43 H 6.494981 8.736936 8.632566 13.583276 9.834333 44 H 3.382129 5.117594 4.973206 9.809835 6.076319 45 H 2.537407 3.880343 3.478099 8.047439 4.408013 46 H 2.758995 4.803008 4.190968 8.565580 5.084135 47 H 2.698368 4.505260 4.412774 9.441862 5.596088 48 H 3.433132 5.713485 5.405730 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006036 7.897749 6.689879 27 C 8.695212 9.599927 9.356598 8.136455 7.054976 28 C 10.079026 10.984786 10.719863 9.480506 8.422932 29 C 10.824660 11.830411 11.693706 10.510587 9.371501 30 C 10.292298 11.397812 11.423680 10.334740 9.106941 31 C 8.933773 10.062867 10.147781 9.108603 7.848828 32 H 7.726417 8.140420 7.832517 7.055610 6.582498 33 H 9.019324 9.958288 9.980350 9.054466 8.016795 34 H 5.113312 5.994107 5.829344 4.705893 3.525519 35 H 6.797087 8.064158 8.390534 7.529038 6.155324 36 H 2.933260 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048282 8.672600 7.399982 6.420441 42 H 11.903661 12.898412 12.733816 11.531289 10.414148 43 H 11.011567 12.169546 12.280101 11.238607 9.978215 44 H 7.040251 8.188962 8.494829 7.714711 6.486241 45 H 5.352214 6.446496 6.739402 6.015295 4.828185 46 H 6.441300 7.424574 7.300425 6.139724 4.911864 47 H 6.796923 7.949369 8.099226 7.128063 5.817959 48 H 7.831938 8.930472 8.926176 7.808721 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560076 6.390679 7.185715 7.225739 33 H 3.025405 3.438829 3.827270 3.878888 3.505787 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031457 4.988177 5.038059 4.081649 36 H 7.280634 8.309339 9.596967 10.010465 9.180828 37 H 8.314899 9.137464 10.505993 11.136366 10.479785 38 H 10.029713 10.623281 12.008916 12.824320 12.346048 39 H 8.121709 8.175740 9.467931 10.592337 10.558352 40 H 5.868462 6.119175 7.467283 8.466221 8.293092 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948757 4.877120 4.928627 4.004481 45 H 3.453037 4.474036 5.692961 6.109529 5.407957 46 H 3.322212 3.670067 4.771206 5.480180 5.254123 47 H 4.008766 4.737806 5.665788 5.992547 5.434384 48 H 2.662392 3.192076 3.949804 4.272449 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822238 4.808067 0.000000 35 H 2.807475 7.106732 4.793401 3.518987 0.000000 36 H 7.816812 8.631825 8.543859 5.258360 5.204848 37 H 9.100181 8.215352 9.227715 5.649256 6.812178 38 H 10.996805 8.904227 10.812706 7.019759 8.936639 39 H 9.407908 7.081233 9.301183 4.984541 8.066287 40 H 7.091791 6.215290 7.405726 2.731333 5.606511 41 H 3.368342 5.172692 3.973061 3.164632 4.516601 42 H 3.389503 7.965433 4.643317 6.927122 6.047155 43 H 2.133472 8.032130 4.069593 6.551268 4.550153 44 H 2.775167 5.156290 2.734512 3.611919 2.594813 45 H 4.087953 4.572745 3.812816 2.518247 3.038809 46 H 4.258874 7.272831 6.122209 2.676366 3.059560 47 H 4.440081 8.507063 6.783142 3.933828 2.523646 48 H 3.086975 7.800568 5.644994 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812494 10.093443 7.335957 5.439486 42 H 11.075725 12.220307 13.896828 11.572394 9.489734 43 H 9.680615 11.114271 13.085601 11.515857 9.207510 44 H 6.009825 7.058659 8.999950 8.225992 6.039479 45 H 4.786950 5.462729 7.270669 6.585725 4.512086 46 H 5.816202 6.879731 8.452523 6.364832 4.026438 47 H 5.399150 6.987032 8.883118 7.543821 5.152035 48 H 6.713363 8.115236 9.923416 8.071539 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548287 7.165860 6.054863 1.776249 0.000000 46 H 3.505810 6.443048 6.090447 4.754890 4.373842 47 H 4.904110 6.914497 6.016785 4.936838 4.823156 48 H 3.546363 5.176245 4.590447 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084437045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710283255 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000015 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 -0.000000774 -0.000000723 2 9 0.000000050 -0.000000377 -0.000000317 3 9 0.000000765 0.000000857 0.000000416 4 8 0.000000243 0.000000248 0.000000117 5 7 -0.000000698 0.000000281 0.000000148 6 7 -0.000000604 0.000000197 0.000000475 7 7 -0.000000841 0.000000516 0.000000717 8 7 -0.000000007 -0.000000306 -0.000000127 9 7 -0.000000213 0.000000297 0.000000312 10 6 -0.000000571 0.000000805 0.000000666 11 6 -0.000000451 0.000000375 0.000000555 12 6 -0.000000362 -0.000000041 0.000000035 13 6 0.000000065 -0.000000043 -0.000000058 14 6 0.000000206 -0.000000314 -0.000000323 15 6 0.000000678 -0.000000250 -0.000000430 16 6 0.000000145 -0.000000429 -0.000000379 17 6 -0.000000108 -0.000000794 -0.000000525 18 6 0.000000165 -0.000000438 -0.000000396 19 6 -0.000000243 0.000000225 0.000000156 20 6 -0.000000201 -0.000000243 -0.000000087 21 6 -0.000000278 -0.000000476 -0.000000341 22 6 -0.000000406 -0.000000254 -0.000000143 23 6 -0.000000171 -0.000000005 0.000000162 24 6 0.000000106 0.000000146 0.000000153 25 6 -0.000000013 0.000000112 -0.000000016 26 6 0.000000345 0.000000163 -0.000000097 27 6 0.000000391 0.000000419 0.000000250 28 6 0.000000619 0.000000463 0.000000389 29 6 0.000000508 0.000000404 0.000000086 30 6 0.000000186 0.000000097 0.000000027 31 6 0.000000056 -0.000000049 0.000000052 32 1 -0.000000828 0.000000764 0.000000893 33 1 -0.000000501 0.000000252 0.000000469 34 1 0.000000127 0.000000137 0.000000072 35 1 0.000000162 -0.000000465 -0.000000420 36 1 -0.000000350 -0.000000949 -0.000000578 37 1 -0.000000473 -0.000000684 -0.000000365 38 1 -0.000000532 -0.000000414 -0.000000164 39 1 0.000000244 0.000000417 0.000000255 40 1 0.000000288 0.000000139 0.000000020 41 1 0.000000438 0.000000625 0.000000262 42 1 0.000000590 0.000000493 0.000000140 43 1 0.000000208 -0.000000070 -0.000000139 44 1 -0.000000465 -0.000000263 -0.000000061 45 1 -0.000000482 -0.000000196 0.000000078 46 1 0.000000763 -0.000000024 -0.000000283 47 1 0.000000822 -0.000000414 -0.000000605 48 1 0.000000799 -0.000000157 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000949 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000035 Search for a local minimum. Step number 202 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 103 104 105 106 108 109 110 111 113 114 115 116 117 118 120 121 122 123 124 125 126 127 128 129 130 133 134 135 136 137 139 141 142 143 144 145 146 148 150 151 152 153 154 155 157 160 161 162 163 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 191 192 193 194 195 196 199 200 201 202 DE= -2.23D-11 DEPred=-1.26D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00004 0.00062 0.00129 0.00278 0.00351 Eigenvalues --- 0.00509 0.00718 0.00789 0.01032 0.01317 Eigenvalues --- 0.01389 0.01559 0.01623 0.01719 0.01740 Eigenvalues --- 0.01875 0.01978 0.02002 0.02049 0.02142 Eigenvalues --- 0.02144 0.02160 0.02187 0.02217 0.02240 Eigenvalues --- 0.02265 0.02316 0.02324 0.02406 0.02568 Eigenvalues --- 0.02749 0.02868 0.03152 0.03731 0.04319 Eigenvalues --- 0.04433 0.04668 0.04996 0.05217 0.05481 Eigenvalues --- 0.05514 0.05625 0.05868 0.06339 0.06920 Eigenvalues --- 0.07268 0.07836 0.08235 0.08680 0.09850 Eigenvalues --- 0.10891 0.11112 0.12181 0.13221 0.13767 Eigenvalues --- 0.14258 0.14474 0.14777 0.14942 0.15213 Eigenvalues --- 0.15323 0.15608 0.15738 0.15866 0.16259 Eigenvalues --- 0.16337 0.16698 0.18336 0.19056 0.19663 Eigenvalues --- 0.20331 0.20638 0.21329 0.21711 0.22021 Eigenvalues --- 0.22102 0.22278 0.22827 0.23107 0.23646 Eigenvalues --- 0.23916 0.24397 0.24887 0.25460 0.26538 Eigenvalues --- 0.27113 0.27846 0.28205 0.29292 0.30350 Eigenvalues --- 0.30752 0.31447 0.31675 0.32177 0.33392 Eigenvalues --- 0.33543 0.34067 0.34321 0.34403 0.34641 Eigenvalues --- 0.34944 0.35138 0.35435 0.35493 0.35753 Eigenvalues --- 0.35816 0.36039 0.36291 0.36484 0.37247 Eigenvalues --- 0.37956 0.38229 0.39187 0.39662 0.40405 Eigenvalues --- 0.41987 0.42832 0.43583 0.44192 0.44953 Eigenvalues --- 0.45906 0.46128 0.46728 0.47006 0.47753 Eigenvalues --- 0.47924 0.48754 0.49711 0.50673 0.51255 Eigenvalues --- 0.52371 0.52872 0.54370 0.55281 0.56782 Eigenvalues --- 0.60602 0.65056 1.26272 Eigenvalue 1 is 3.92D-05 Eigenvector: D61 D62 D55 D56 D60 1 -0.21417 -0.20987 -0.20700 -0.20269 -0.19622 D58 D59 D54 D57 D76 1 -0.19483 -0.19053 -0.18904 -0.17688 0.17629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.10036007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64241 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00001 0.00001 2.60129 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 0.00000 0.00000 -0.00001 -0.00001 2.93210 R19 2.06357 -0.00000 0.00000 -0.00001 -0.00001 2.06357 R20 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06302 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 0.00000 0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 -0.00000 0.00000 0.00001 0.00001 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 -0.00000 0.00000 0.00001 0.00001 2.61993 R46 2.04601 -0.00000 0.00000 0.00001 0.00001 2.04602 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61621 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A5 2.26390 0.00000 0.00000 -0.00001 -0.00001 2.26389 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00001 -0.00001 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00002 0.00002 1.92673 A19 1.91590 -0.00000 0.00000 -0.00001 -0.00001 1.91588 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00001 0.00001 1.90544 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 0.00000 0.00001 0.00001 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14003 -0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00001 0.00001 2.11160 A44 2.24339 0.00000 0.00000 -0.00001 -0.00001 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98949 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20884 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09859 0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 -0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14573 A84 3.13963 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14457 0.00000 0.00000 0.00002 0.00002 3.14459 D1 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D2 3.13027 -0.00000 0.00000 -0.00002 -0.00002 3.13025 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 0.00000 0.00000 -0.00004 -0.00004 1.17165 D6 -0.94570 0.00000 0.00000 -0.00004 -0.00004 -0.94573 D7 -3.04305 0.00000 0.00000 -0.00003 -0.00003 -3.04309 D8 0.00975 0.00000 0.00000 -0.00001 -0.00001 0.00973 D9 3.06965 0.00000 0.00000 -0.00001 -0.00001 3.06965 D10 -0.01215 -0.00000 0.00000 0.00001 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0.00001 0.01955 D103 -0.00144 0.00000 0.00000 -0.00002 -0.00002 -0.00146 D104 3.12784 0.00000 0.00000 -0.00002 -0.00002 3.12783 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00001 -0.00001 3.10741 D107 -3.13269 -0.00000 0.00000 0.00003 0.00003 -3.13266 D108 -0.00008 -0.00000 0.00000 0.00002 0.00002 -0.00006 D109 -3.14120 -0.00000 0.00000 0.00001 0.00001 -3.14119 D110 0.00206 -0.00000 0.00000 0.00002 0.00002 0.00207 D111 0.01284 -0.00000 0.00000 0.00001 0.00001 0.01285 D112 -3.12708 -0.00000 0.00000 0.00001 0.00001 -3.12707 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00160 0.00000 0.00000 -0.00001 -0.00001 -0.00161 D115 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 -0.00001 -0.00001 3.13832 D117 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D118 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00002 -0.00002 3.13378 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-9.147334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989602 7.932624 6.655186 2 9 0 -2.048428 10.786345 2.831801 3 9 0 2.369596 9.510041 -0.033295 4 8 0 1.063259 8.401841 4.432473 5 7 0 1.116185 11.122835 5.115013 6 7 0 2.082148 10.826789 6.007172 7 7 0 2.796568 12.409302 4.554692 8 7 0 -0.504005 7.371663 6.474196 9 7 0 3.790301 4.335341 11.992565 10 6 0 3.063965 11.625432 5.630329 11 6 0 1.562550 12.059184 4.254222 12 6 0 -0.124515 10.393497 5.118215 13 6 0 -0.076248 9.167874 4.167964 14 6 0 -1.366549 8.305757 4.350787 15 6 0 -1.345576 7.084273 3.427086 16 6 0 -1.491307 7.859271 5.778596 17 6 0 -2.204475 7.261988 8.025254 18 6 0 -0.879879 7.033823 7.754605 19 6 0 3.001832 4.797977 11.275775 20 6 0 0.115768 6.469309 8.673861 21 6 0 -0.119621 6.404872 10.053574 22 6 0 0.820816 5.856316 10.908811 23 6 0 2.028313 5.364746 10.395378 24 6 0 2.278142 5.434542 9.019441 25 6 0 1.329030 5.981923 8.171456 26 6 0 0.036609 9.653993 2.730902 27 6 0 1.163771 9.344258 1.971483 28 6 0 1.277967 9.821942 0.674989 29 6 0 0.301324 10.612536 0.089018 30 6 0 -0.827789 10.929822 0.836450 31 6 0 -0.939389 10.449642 2.130146 32 1 0 4.008030 11.647182 6.157142 33 1 0 0.960121 12.445535 3.443409 34 1 0 0.944326 8.018633 5.319637 35 1 0 -2.230672 8.930574 4.106735 36 1 0 -2.751838 7.052496 8.932878 37 1 0 -1.038977 6.805974 10.468495 38 1 0 0.634205 5.812557 11.976570 39 1 0 3.215105 5.057063 8.623835 40 1 0 1.517050 6.032412 7.104741 41 1 0 1.949485 8.739790 2.406831 42 1 0 0.429814 10.968726 -0.926741 43 1 0 -1.624406 11.544383 0.431917 44 1 0 -0.941851 11.060909 4.837201 45 1 0 -0.279835 10.058396 6.145539 46 1 0 -0.449801 6.490546 3.621286 47 1 0 -2.227597 6.459940 3.592095 48 1 0 -1.333279 7.398136 2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862901 0.000000 3 F 8.714644 5.418178 0.000000 4 O 4.646106 4.234454 4.783064 0.000000 5 N 5.422828 3.916766 5.538702 2.805793 0.000000 6 N 5.875267 5.210208 6.188997 3.065646 1.347841 7 N 7.611340 5.392247 5.444046 4.367956 2.189211 8 N 2.554531 5.226120 7.428168 2.772402 4.306238 9 N 9.348537 12.634311 13.168798 9.007118 10.026051 10 C 7.164694 5.888326 6.085529 3.978595 2.076536 11 C 6.596606 4.084429 5.052945 3.695567 1.347943 12 C 4.077610 3.013878 5.791298 2.418210 1.439194 13 C 4.024891 2.879978 4.873377 1.398301 2.478038 14 C 2.843200 2.987573 5.884663 2.433079 3.831963 15 C 3.720639 3.814932 5.626818 2.923914 5.021888 16 C 1.737435 4.190674 7.170055 2.938067 4.229682 17 C 1.715594 6.278328 9.534992 4.988529 5.865358 18 C 2.543127 6.299280 8.794437 4.084583 5.260394 19 C 8.189818 11.518089 12.267776 7.973499 9.028537 20 C 3.982418 7.579591 9.494227 4.756236 5.943192 21 C 4.703176 8.664388 10.843579 6.081437 6.940878 22 C 6.076484 9.888166 11.639506 6.962861 7.835276 23 C 6.764798 10.159785 11.227517 6.761029 7.865737 24 C 6.291204 9.254615 9.928247 5.596524 6.996527 25 C 4.975429 7.937355 8.991569 4.461685 5.984657 26 C 5.246053 2.374822 3.619991 2.348880 3.001161 27 C 6.417188 3.624636 2.345342 2.637181 3.612117 28 C 7.585805 4.080050 1.338134 4.022620 4.629505 29 C 7.818357 3.615854 2.346957 4.932882 5.117132 30 C 6.893064 2.343496 3.604928 4.785199 4.703445 31 C 5.569088 1.354864 4.063583 3.674887 3.686191 32 H 7.938064 6.962731 6.750804 4.709395 3.118292 33 H 6.803102 3.489748 4.763530 4.164174 2.137323 34 H 4.155344 4.775577 5.736686 0.973680 3.115683 35 H 2.840156 2.258883 6.215955 3.351961 4.126025 36 H 2.453372 7.187458 10.614182 6.052218 6.790092 37 H 4.428950 8.670723 11.367407 6.587848 7.206926 38 H 6.778184 10.749971 12.685418 7.987608 8.689783 39 H 7.116376 9.699335 9.771888 5.778018 7.315114 40 H 4.911498 7.319188 7.985755 3.600158 5.480157 41 H 6.564650 4.511352 2.593066 2.236702 3.702370 42 H 8.854149 4.505728 2.586264 5.975895 6.082569 43 H 7.323773 2.552227 4.506332 5.753570 5.442420 44 H 4.157465 2.306843 6.090370 3.354834 2.077625 45 H 3.481592 3.826054 6.745233 2.735446 2.035654 46 H 4.211262 4.651105 5.515642 2.569129 5.112889 47 H 3.483100 4.396354 6.601571 3.912410 5.936561 48 H 4.615643 3.492176 4.898635 3.310956 5.229931 6 7 8 9 10 6 N 0.000000 7 N 2.263723 0.000000 8 N 4.340990 6.321083 0.000000 9 N 8.993421 11.022628 7.623170 0.000000 10 C 1.320532 1.357553 5.615787 9.703146 0.000000 11 C 2.204906 1.317447 5.583169 11.158072 2.082321 12 C 2.418128 3.593571 3.333793 9.964122 3.456346 13 C 3.285325 4.348504 2.954328 9.976370 4.247239 14 C 4.581782 5.849120 2.474950 10.037633 5.682159 15 C 5.693203 6.839941 3.174227 10.358634 6.702273 16 C 4.650591 6.370762 1.302454 8.884081 5.912399 17 C 5.929216 7.971830 2.304215 7.761583 7.247881 18 C 5.119934 7.256135 1.376541 6.859497 6.414774 19 C 8.059192 10.156149 6.478419 1.161682 8.859405 20 C 5.474076 7.709589 2.457007 5.391644 6.673871 21 C 6.385492 8.648413 3.727518 4.830128 7.546825 22 C 7.093844 9.339167 4.870035 3.507952 8.134911 23 C 7.006652 9.183115 5.080946 2.591387 7.935644 24 C 6.179685 8.297592 4.239228 3.512027 7.101458 25 C 5.359481 7.519698 2.858686 4.834249 6.427792 26 C 4.036536 4.305266 4.417413 11.320630 4.632293 27 C 4.396373 4.328220 5.191053 11.506954 4.711862 28 C 5.485308 4.904353 6.542942 12.825839 5.567563 29 C 6.183994 5.421887 7.205714 13.902179 6.274096 30 C 5.934199 5.399088 6.674542 13.757647 6.213767 31 C 4.929833 4.865805 5.341749 12.530840 5.446155 32 H 2.098704 2.148561 6.224070 9.357489 1.081325 33 H 3.232980 2.146811 6.088802 12.119127 3.143461 34 H 3.106941 4.826377 1.961948 8.135981 4.195044 35 H 5.080129 6.129874 3.319105 10.934103 6.133252 36 H 6.795033 8.868410 3.346601 7.716489 8.101984 37 H 6.768440 9.004541 4.069475 5.634603 7.966753 38 H 7.929236 10.162536 5.831163 3.484734 8.942484 39 H 6.435858 8.413592 4.879559 3.492861 7.219930 40 H 4.950762 6.986032 2.505163 5.651420 5.987379 41 H 4.163606 4.335455 4.943161 10.708598 4.467654 42 H 7.129481 6.141896 8.281591 14.906480 7.096843 43 H 6.733272 6.106584 7.428057 14.660762 7.000778 44 H 3.250879 3.984188 4.059802 10.900723 4.122415 45 H 2.487677 4.185906 2.716026 9.138221 3.728544 46 H 5.559337 6.814824 2.986369 9.628172 6.538338 47 H 6.593624 7.846256 3.479729 10.549736 7.670550 48 H 6.047756 6.848037 4.177174 11.314962 6.911497 11 12 13 14 15 11 C 0.000000 12 C 2.523327 0.000000 13 C 3.324571 1.551599 0.000000 14 C 4.762054 2.547598 1.562545 0.000000 15 C 5.821605 3.911761 2.549802 1.531564 0.000000 16 C 5.411934 2.954070 2.511766 1.501184 2.480214 17 C 7.171070 4.752206 4.800046 3.910662 4.681073 18 C 6.593360 4.336882 4.250175 3.666148 4.352797 19 C 10.202885 8.888163 8.893343 8.907453 9.258997 20 C 7.271387 5.300906 5.255685 4.925319 5.481090 21 C 8.272450 6.345623 6.502036 6.139217 6.773102 22 C 9.127392 7.416917 7.563739 7.334303 7.885261 23 C 9.096495 7.600753 7.594316 7.530718 7.930762 24 C 8.191780 6.751560 6.558792 6.582096 6.864939 25 C 7.234110 5.558512 5.305943 5.221481 5.556774 26 C 3.230162 2.504414 1.521248 2.531920 2.999761 27 C 3.569418 3.558442 2.528495 3.625203 3.677381 28 C 4.230502 4.694240 3.802970 4.775330 4.685280 29 C 4.586111 5.051945 4.343664 5.125008 5.128706 30 C 4.320920 4.372157 3.842950 4.418885 4.665592 31 C 3.655410 3.097697 2.557468 3.116080 3.629428 32 H 3.125896 4.441737 5.175435 6.581349 7.545492 33 H 1.081483 2.862214 3.513133 4.834718 5.836064 34 H 4.224140 2.612082 1.920593 2.522153 3.114230 35 H 4.919195 2.756653 2.168318 1.093923 2.157348 36 H 8.097573 5.711110 5.859865 4.948257 5.682635 37 H 8.542912 6.506309 6.797213 6.307377 7.053573 38 H 9.975812 8.282373 8.528612 8.268714 8.867383 39 H 8.417491 7.205551 6.898301 7.057231 7.205247 40 H 6.667046 5.065578 4.581962 4.589935 4.777675 41 H 3.818501 3.793129 2.718169 3.868260 3.826106 42 H 5.414293 6.097513 5.427263 6.178238 6.098917 43 H 5.003172 5.053277 4.690697 5.090455 5.379718 44 H 2.758341 1.091992 2.186488 2.829811 4.238520 45 H 3.312795 1.091702 2.178366 2.733830 4.167877 46 H 5.954821 4.192808 2.757985 2.160460 1.092079 47 H 6.793759 4.714327 3.506114 2.173490 1.093152 48 H 5.798531 4.234353 2.812119 2.169768 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227066 1.371081 0.000000 19 C 7.731675 6.613839 5.697835 0.000000 20 C 3.591273 2.536248 1.467998 4.229973 0.000000 21 C 4.719348 3.032384 2.501766 3.717438 1.401132 22 C 5.973010 4.409445 3.771989 2.451851 2.422366 23 C 6.318628 5.208983 4.268147 1.429708 2.800270 24 C 5.530926 4.941844 3.759070 2.453565 2.421990 25 C 4.147833 3.761064 2.481842 3.719784 1.400700 26 C 3.852790 6.226901 5.739584 10.265879 6.742939 27 C 4.873268 7.233884 6.554321 10.517461 7.367870 28 C 6.129255 8.526850 7.908911 11.857006 8.750589 29 C 6.570030 8.971569 8.541877 12.893618 9.534164 30 C 5.856052 8.187013 7.939924 12.698229 9.067054 31 C 4.508417 6.820108 6.580722 11.450636 7.731533 32 H 6.688370 7.830389 6.908447 8.609556 6.949385 33 H 5.700563 7.607702 7.159514 11.135515 7.986603 34 H 2.483616 4.219932 3.197913 7.076831 3.786519 35 H 2.118837 4.259068 4.327732 9.790434 5.694053 36 H 3.491321 1.080405 2.211992 6.608838 2.937748 37 H 4.827959 2.745134 2.728081 4.583873 2.160438 38 H 6.864527 5.076598 4.648541 2.669484 3.407050 39 H 6.172363 5.881483 4.629475 2.673087 3.406293 40 H 3.761155 4.026034 2.677763 4.596296 2.148629 41 H 4.897261 7.141846 6.286042 9.762351 6.913267 42 H 7.636816 10.040797 9.621046 13.913835 10.607305 43 H 6.494979 8.736942 8.632569 13.583274 9.834339 44 H 3.382102 5.117587 4.973179 9.809800 6.076290 45 H 2.537413 3.880395 3.478101 8.047401 4.407998 46 H 2.759009 4.803013 4.190996 8.565615 5.084175 47 H 2.698340 4.505188 4.412729 9.441821 5.596051 48 H 3.433127 5.713456 5.405735 10.231537 6.524720 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410873 1.401179 0.000000 24 C 2.785720 2.423099 1.400174 0.000000 25 C 2.412436 2.786965 2.411583 1.385467 0.000000 26 C 8.012660 9.050719 9.006037 7.897718 6.689848 27 C 8.695245 9.599957 9.356599 8.136425 7.054946 28 C 10.079062 10.984821 10.719868 9.480481 8.422908 29 C 10.824695 11.830445 11.693710 10.510561 9.371476 30 C 10.292330 11.397843 11.423681 10.334711 9.106914 31 C 8.933807 10.062898 10.147781 9.108574 7.848800 32 H 7.726675 8.140689 7.832683 7.055648 6.582527 33 H 9.019409 9.958385 9.980405 9.054465 8.016783 34 H 5.113352 5.994141 5.829347 4.705862 3.525486 35 H 6.797103 8.064173 8.390537 7.529033 6.155321 36 H 2.933249 4.254294 5.276102 5.284503 4.287118 37 H 1.085476 2.134142 3.389801 3.870900 3.400428 38 H 2.148721 1.084827 2.155051 3.404415 3.871739 39 H 3.870547 3.404782 2.154416 1.084847 2.148788 40 H 3.393087 3.871266 3.396389 2.145411 1.084335 41 H 8.258676 9.048314 8.672601 7.399952 6.420412 42 H 11.903696 12.898446 12.733819 11.531264 10.414124 43 H 11.011597 12.169574 12.280099 11.238578 9.978187 44 H 7.040262 8.188970 8.494791 7.714628 6.486158 45 H 5.352256 6.446523 6.739363 6.015196 4.828086 46 H 6.441327 7.424604 7.300465 6.139780 4.911923 47 H 6.796861 7.949310 8.099190 7.128058 5.817959 48 H 7.831949 8.930491 8.926210 7.808771 6.529288 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407479 1.386405 0.000000 29 C 2.822842 2.428173 1.386446 0.000000 30 C 2.442104 2.787225 2.384884 1.390762 0.000000 31 C 1.395183 2.381245 2.725464 2.394182 1.384441 32 H 5.611071 5.559947 6.390521 7.185562 7.225616 33 H 3.025434 3.438890 3.827325 3.878897 3.505745 34 H 3.193728 3.607710 4.993596 5.873769 5.631552 35 H 2.748965 4.031461 4.988182 5.038060 4.081646 36 H 7.280640 8.309344 9.596973 10.010472 9.180837 37 H 8.314952 9.137516 10.506048 11.136421 10.479838 38 H 10.029762 10.623329 12.008969 12.824372 12.346097 39 H 8.121653 8.175683 9.467879 10.592285 10.558298 40 H 5.868391 6.119106 7.467222 8.466162 8.293031 41 H 2.144734 1.082707 2.149713 3.405271 3.869830 42 H 3.906596 3.402542 2.144764 1.084042 2.166084 43 H 3.408502 3.871014 3.383734 2.166646 1.084404 44 H 2.715380 3.948782 4.877155 4.928668 4.004523 45 H 3.453031 4.474007 5.692941 6.109523 5.407963 46 H 3.322164 3.670032 4.771168 5.480138 5.254080 47 H 4.008772 4.737832 5.665822 5.992583 5.434417 48 H 2.662412 3.192137 3.949856 4.272476 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490590 0.000000 33 H 3.052276 4.158301 0.000000 34 H 4.430693 4.822247 4.808112 0.000000 35 H 2.807469 7.106725 4.793340 3.519003 0.000000 36 H 7.816824 8.632015 8.543874 5.258380 5.204849 37 H 9.100236 8.215677 9.227832 5.649316 6.812199 38 H 10.996855 8.904566 10.812838 7.019808 8.936658 39 H 9.407854 7.081171 9.301144 4.984481 8.066274 40 H 7.091727 6.215189 7.405651 2.731242 5.606496 41 H 3.368344 5.172559 3.973145 3.164625 4.516612 42 H 3.389502 7.965258 4.643318 6.927121 6.047159 43 H 2.133469 8.032006 4.069514 6.551268 4.550148 44 H 2.775212 5.156287 2.734474 3.611904 2.594795 45 H 4.087966 4.572763 3.812799 2.518197 3.038827 46 H 4.258830 7.272807 6.122207 2.676385 3.059559 47 H 4.440101 8.507056 6.783141 3.933831 2.523668 48 H 3.086971 7.800569 5.645018 3.769946 2.476778 36 37 38 39 40 36 H 0.000000 37 H 2.313608 0.000000 38 H 4.718771 2.461850 0.000000 39 H 6.299339 4.955671 4.297982 0.000000 40 H 4.754583 4.294941 4.956054 2.478375 0.000000 41 H 8.218193 8.812547 10.093491 7.335899 5.439417 42 H 11.075733 12.220362 13.896881 11.572342 9.489677 43 H 9.680625 11.114322 13.085648 11.515803 9.207451 44 H 6.009825 7.058709 8.999985 8.225876 6.039347 45 H 4.787013 5.462828 7.270731 6.585581 4.511918 46 H 5.816199 6.879745 8.452545 6.364896 4.026518 47 H 5.399067 6.986948 8.883043 7.543837 5.152071 48 H 6.713322 8.115230 9.923426 8.071602 5.684222 41 42 43 44 45 41 H 0.000000 42 H 4.288386 0.000000 43 H 4.953658 2.529260 0.000000 44 H 4.433296 5.925622 4.483989 0.000000 45 H 4.548244 7.165853 6.054875 1.776245 0.000000 46 H 3.505792 6.443009 6.090406 4.754869 4.373819 47 H 4.904140 6.914540 6.016821 4.936836 4.823146 48 H 3.546446 5.176273 4.590439 4.427835 4.729072 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773251 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340547 0.0735361 0.0657707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085377500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711222759 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000039 -0.000019 0.000018 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000951 -0.000000812 -0.000001248 2 9 -0.000000465 -0.000000948 -0.000000626 3 9 -0.000000966 0.000001758 0.000001567 4 8 0.000000050 0.000001815 -0.000000655 5 7 -0.000001658 0.000003244 -0.000001528 6 7 0.000000029 -0.000004188 0.000002830 7 7 -0.000002067 0.000001277 -0.000001998 8 7 -0.000000387 -0.000003218 0.000004389 9 7 -0.000001566 0.000002035 -0.000000943 10 6 -0.000002969 0.000002241 0.000001274 11 6 0.000000897 0.000000875 -0.000000376 12 6 0.000003757 -0.000000515 0.000001377 13 6 -0.000000060 -0.000000859 -0.000001115 14 6 0.000000970 -0.000001922 -0.000001559 15 6 -0.000000382 -0.000001337 -0.000001398 16 6 -0.000001074 0.000000877 0.000000308 17 6 0.000004789 -0.000001909 -0.000001200 18 6 0.000000336 0.000000837 -0.000002187 19 6 0.000001559 -0.000002166 0.000002293 20 6 -0.000002975 0.000002569 -0.000001751 21 6 -0.000000723 -0.000001898 -0.000002448 22 6 -0.000000052 0.000000496 0.000000431 23 6 -0.000000100 -0.000000282 0.000000557 24 6 0.000000858 -0.000000643 0.000000633 25 6 -0.000001325 0.000001899 -0.000000618 26 6 0.000003513 0.000001865 -0.000000422 27 6 0.000001475 -0.000000873 -0.000002529 28 6 0.000000945 -0.000000513 0.000002085 29 6 0.000002883 -0.000000438 0.000000241 30 6 -0.000000198 0.000000246 -0.000000869 31 6 -0.000001312 0.000000797 0.000001976 32 1 0.000000596 0.000000513 0.000001629 33 1 0.000000446 -0.000000016 0.000001285 34 1 -0.000000833 -0.000000093 0.000000543 35 1 -0.000000244 -0.000000516 0.000000167 36 1 -0.000002098 -0.000001141 0.000001123 37 1 -0.000000490 -0.000000627 -0.000000008 38 1 -0.000000080 -0.000000350 -0.000000249 39 1 0.000000903 -0.000000025 0.000000347 40 1 0.000000146 -0.000000463 -0.000000296 41 1 -0.000001442 0.000001718 -0.000000700 42 1 0.000000229 0.000000381 -0.000000054 43 1 0.000000061 0.000000092 -0.000000242 44 1 -0.000002108 -0.000000077 -0.000001678 45 1 -0.000001033 -0.000000160 0.000002156 46 1 0.000000564 0.000000298 -0.000000342 47 1 0.000001400 0.000000376 -0.000000831 48 1 0.000001156 -0.000000219 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004789 RMS 0.000001491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003862 RMS 0.000000835 Search for a local minimum. Step number 203 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 DE= 5.32D-10 DEPred=-9.15D-12 R=-5.82D+01 Trust test=-5.82D+01 RLast= 2.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00024 0.00100 0.00234 0.00328 0.00365 Eigenvalues --- 0.00565 0.00682 0.00821 0.00983 0.01113 Eigenvalues --- 0.01408 0.01430 0.01707 0.01729 0.01847 Eigenvalues --- 0.01979 0.02002 0.02040 0.02103 0.02143 Eigenvalues --- 0.02167 0.02179 0.02209 0.02214 0.02248 Eigenvalues --- 0.02274 0.02324 0.02332 0.02354 0.02502 Eigenvalues --- 0.02742 0.02972 0.03301 0.03386 0.04333 Eigenvalues --- 0.04539 0.04633 0.04934 0.05158 0.05407 Eigenvalues --- 0.05524 0.05601 0.05967 0.06285 0.06601 Eigenvalues --- 0.07617 0.07821 0.08356 0.08878 0.09642 Eigenvalues --- 0.10377 0.12020 0.12486 0.12833 0.13572 Eigenvalues --- 0.14063 0.14465 0.14802 0.14889 0.15277 Eigenvalues --- 0.15322 0.15595 0.15657 0.15903 0.16210 Eigenvalues --- 0.16526 0.16787 0.18961 0.19407 0.19915 Eigenvalues --- 0.20162 0.20477 0.21023 0.21558 0.21860 Eigenvalues --- 0.22071 0.22185 0.22795 0.23039 0.23648 Eigenvalues --- 0.24097 0.24623 0.24783 0.25061 0.26043 Eigenvalues --- 0.26432 0.26916 0.28285 0.29199 0.30197 Eigenvalues --- 0.30862 0.31058 0.31468 0.32323 0.32983 Eigenvalues --- 0.33670 0.34007 0.34325 0.34442 0.34797 Eigenvalues --- 0.34935 0.35236 0.35294 0.35391 0.35729 Eigenvalues --- 0.35812 0.35959 0.36120 0.36638 0.36797 Eigenvalues --- 0.37128 0.37948 0.38435 0.39288 0.40977 Eigenvalues --- 0.41479 0.42635 0.43172 0.44235 0.44674 Eigenvalues --- 0.45278 0.46020 0.46427 0.47129 0.47225 Eigenvalues --- 0.47515 0.48525 0.48621 0.49651 0.50062 Eigenvalues --- 0.50653 0.52008 0.53137 0.54917 0.55554 Eigenvalues --- 0.57690 0.61193 1.23846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-6.04723819D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35457140D-04 Quartic linear search produced a step of -0.98770. Iteration 1 RMS(Cart)= 0.00006283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 -0.00000 -0.00001 -0.00001 3.28327 R2 3.24200 0.00000 0.00001 -0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00001 0.00000 0.00001 2.54706 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56540 0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60129 -0.00000 -0.00001 0.00000 -0.00001 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00001 -0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00001 -0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00001 0.00000 0.00001 2.06302 R21 2.95278 0.00000 0.00001 0.00000 0.00001 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89424 0.00000 -0.00000 -0.00000 -0.00001 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00001 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00001 2.06536 R29 2.59097 -0.00000 -0.00000 0.00000 -0.00000 2.59097 R30 2.04167 0.00000 0.00001 0.00001 0.00001 2.04168 R31 2.77411 -0.00000 -0.00001 -0.00000 -0.00001 2.77410 R32 2.70176 0.00000 0.00000 -0.00000 0.00000 2.70176 R33 2.64776 -0.00000 -0.00000 0.00000 -0.00000 2.64776 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64785 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61815 0.00000 0.00001 -0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05006 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63651 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61993 -0.00000 -0.00001 -0.00000 -0.00001 2.61992 R46 2.04602 -0.00000 -0.00001 -0.00000 -0.00001 2.04601 R47 2.62000 -0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61621 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00001 -0.00001 1.86337 A3 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10023 -0.00000 -0.00001 0.00000 -0.00001 2.10022 A5 2.26389 0.00000 0.00001 -0.00000 0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 0.00000 1.96240 A9 2.01404 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 -0.00001 -0.00000 1.95209 A16 1.91235 0.00000 0.00001 0.00000 0.00001 1.91236 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92673 -0.00000 -0.00002 -0.00001 -0.00002 1.92670 A19 1.91588 0.00000 0.00001 0.00001 0.00002 1.91590 A20 1.89999 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.456832D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932696 6.655197 2 9 0 -2.048467 10.786307 2.831780 3 9 0 2.369575 9.510078 -0.033314 4 8 0 1.063265 8.401866 4.432453 5 7 0 1.116178 11.122814 5.115044 6 7 0 2.082073 10.826769 6.007283 7 7 0 2.796626 12.409236 4.554812 8 7 0 -0.504011 7.371635 6.474178 9 7 0 3.790323 4.335400 11.992569 10 6 0 3.063930 11.625390 5.630492 11 6 0 1.562625 12.059129 4.254261 12 6 0 -0.124536 10.393505 5.118196 13 6 0 -0.076253 9.167881 4.167945 14 6 0 -1.366544 8.305739 4.350771 15 6 0 -1.345543 7.084249 3.427082 16 6 0 -1.491306 7.859280 5.778589 17 6 0 -2.204450 7.262075 8.025272 18 6 0 -0.879871 7.033845 7.754600 19 6 0 3.001858 4.797998 11.275750 20 6 0 0.115772 6.469322 8.673843 21 6 0 -0.119601 6.404888 10.053560 22 6 0 0.820845 5.856340 10.908793 23 6 0 2.028329 5.364748 10.395351 24 6 0 2.278135 5.434518 9.019409 25 6 0 1.329020 5.981910 8.171431 26 6 0 0.036601 9.654010 2.730886 27 6 0 1.163759 9.344279 1.971461 28 6 0 1.277943 9.821961 0.674970 29 6 0 0.301286 10.612532 0.088995 30 6 0 -0.827834 10.929801 0.836426 31 6 0 -0.939420 10.449632 2.130130 32 1 0 4.007961 11.647135 6.157372 33 1 0 0.960265 12.445475 3.443395 34 1 0 0.944310 8.018620 5.319600 35 1 0 -2.230673 8.930543 4.106707 36 1 0 -2.751814 7.052635 8.932915 37 1 0 -1.038949 6.806000 10.468495 38 1 0 0.634248 5.812599 11.976556 39 1 0 3.215085 5.057013 8.623795 40 1 0 1.517021 6.032369 7.104712 41 1 0 1.949477 8.739823 2.406807 42 1 0 0.429765 10.968716 -0.926767 43 1 0 -1.624463 11.544346 0.431887 44 1 0 -0.941851 11.060921 4.837124 45 1 0 -0.279911 10.058425 6.145522 46 1 0 -0.449783 6.490518 3.621321 47 1 0 -2.227576 6.459928 3.592057 48 1 0 -1.333197 7.398111 2.380251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862850 0.000000 3 F 8.714636 5.418175 0.000000 4 O 4.646104 4.234453 4.783059 0.000000 5 N 5.422748 3.916824 5.538728 2.805760 0.000000 6 N 5.875129 5.210261 6.189114 3.065651 1.347845 7 N 7.611258 5.392372 5.444115 4.367898 2.189212 8 N 2.554530 5.226126 7.428182 2.772430 4.306228 9 N 9.348539 12.634308 13.168815 9.007128 10.025986 10 C 7.164567 5.888417 6.085669 3.978576 2.076537 11 C 6.596555 4.084546 5.052932 3.695495 1.347942 12 C 4.077554 3.013885 5.791294 2.418210 1.439192 13 C 4.024872 2.879977 4.873372 1.398300 2.478033 14 C 2.843202 2.987570 5.884659 2.433080 3.831962 15 C 3.720679 3.814934 5.626819 2.923908 5.021882 16 C 1.737431 4.190656 7.170059 2.938079 4.229647 17 C 1.715596 6.278288 9.534990 4.988530 5.865262 18 C 2.543128 6.299265 8.794443 4.084595 5.260336 19 C 8.189823 11.518084 12.267779 7.973501 9.028477 20 C 3.982414 7.579578 9.494230 4.756244 5.943135 21 C 4.703175 8.664379 10.843580 6.081442 6.940815 22 C 6.076486 9.888158 11.639505 6.962862 7.835209 23 C 6.764801 10.159782 11.227522 6.761034 7.865684 24 C 6.291203 9.254614 9.928259 5.596537 6.996494 25 C 4.975425 7.937350 8.991583 4.461700 5.984622 26 C 5.246039 2.374824 3.619984 2.348879 3.001180 27 C 6.417179 3.624637 2.345337 2.637181 3.612141 28 C 7.585790 4.080049 1.338132 4.022615 4.629540 29 C 7.818334 3.615855 2.346952 4.932878 5.117187 30 C 6.893033 2.343497 3.604925 4.785198 4.703510 31 C 5.569054 1.354861 4.063582 3.674886 3.686241 32 H 7.937915 6.962823 6.750993 4.709390 3.118296 33 H 6.803098 3.489898 4.763425 4.164087 2.137323 34 H 4.155323 4.775569 5.736682 0.973682 3.115671 35 H 2.840149 2.258870 6.215940 3.351960 4.126040 36 H 2.453373 7.187409 10.614184 6.052223 6.789982 37 H 4.428956 8.670720 11.367412 6.587859 7.206864 38 H 6.778187 10.749961 12.685412 7.987606 8.689706 39 H 7.116377 9.699341 9.771908 5.778037 7.315099 40 H 4.911494 7.319193 7.985782 3.600191 5.480154 41 H 6.564646 4.511348 2.593061 2.236701 3.702375 42 H 8.854125 4.505728 2.586262 5.975892 6.082630 43 H 7.323739 2.552233 4.506329 5.753572 5.442496 44 H 4.157450 2.306819 6.090305 3.354821 2.077632 45 H 3.481496 3.826028 6.745256 2.735492 2.035651 46 H 4.211278 4.651126 5.515694 2.569143 5.112886 47 H 3.483178 4.396323 6.601555 3.912419 5.936555 48 H 4.615686 3.492186 4.898594 3.310904 5.229909 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340942 6.321044 0.000000 9 N 8.993312 11.022455 7.623167 0.000000 10 C 1.320534 1.357554 5.615732 9.702971 0.000000 11 C 2.204909 1.317447 5.583154 11.157959 2.082321 12 C 2.418122 3.593573 3.333825 9.964124 3.456342 13 C 3.285338 4.348504 2.954350 9.976373 4.247251 14 C 4.581766 5.849129 2.474949 10.037626 5.682154 15 C 5.693193 6.839944 3.174202 10.358613 6.702271 16 C 4.650519 6.370722 1.302457 8.884081 5.912334 17 C 5.929047 7.971708 2.304211 7.761583 7.247711 18 C 5.119815 7.256040 1.376537 6.859497 6.414647 19 C 8.059085 10.155988 6.478412 1.161681 8.859237 20 C 5.473960 7.709474 2.456996 5.391650 6.673729 21 C 6.385355 8.648284 3.727512 4.830119 7.546658 22 C 7.093707 9.339017 4.870028 3.507938 8.134731 23 C 7.006548 9.182973 5.080939 2.591387 7.935490 24 C 6.179621 8.297479 4.239217 3.512044 7.101347 25 C 5.359412 7.519597 2.858672 4.834263 6.427687 26 C 4.036595 4.305313 4.417435 11.320637 4.632362 27 C 4.396468 4.328270 5.191073 11.506968 4.711966 28 C 5.485419 4.904443 6.542956 12.825851 5.567702 29 C 6.184111 5.422028 7.205725 13.902189 6.274254 30 C 5.934301 5.399244 6.674553 13.757654 6.213915 31 C 4.929906 4.865920 5.341760 12.530843 5.446261 32 H 2.098707 2.148564 6.223998 9.357263 1.081328 33 H 3.232983 2.146807 6.088810 12.119032 3.143459 34 H 3.106947 4.826333 1.961956 8.135995 4.195026 35 H 5.080122 6.129914 3.319108 10.934101 6.133265 36 H 6.794842 8.868267 3.346605 7.716503 8.101788 37 H 6.768292 9.004418 4.069480 5.634584 7.966581 38 H 7.929081 10.162371 5.831157 3.484707 8.942283 39 H 6.435832 8.413496 4.879549 3.492888 7.219853 40 H 4.950749 6.985973 2.505150 5.651439 5.987332 41 H 4.163694 4.335456 4.943182 10.708618 4.467734 42 H 7.129608 6.142055 8.281601 14.906492 7.097020 43 H 6.733377 6.106765 7.428069 14.660770 7.000935 44 H 3.250879 3.984202 4.059862 10.900757 4.122419 45 H 2.487656 4.185900 2.716077 9.138259 3.728526 46 H 5.559333 6.814822 2.986319 9.628127 6.538337 47 H 6.593610 7.846259 3.479729 10.549756 7.670545 48 H 6.047737 6.848032 4.177139 11.314916 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523330 0.000000 13 C 3.324558 1.551599 0.000000 14 C 4.762067 2.547605 1.562551 0.000000 15 C 5.821606 3.911764 2.549804 1.531561 0.000000 16 C 5.411912 2.954061 2.511769 1.501184 2.480222 17 C 7.170990 4.752156 4.800030 3.910662 4.681100 18 C 6.593303 4.336874 4.250177 3.666145 4.352792 19 C 10.202781 8.888167 8.893342 8.907442 9.258965 20 C 7.271316 5.300905 5.255684 4.925306 5.481065 21 C 8.272375 6.345621 6.502036 6.139210 6.773084 22 C 9.127301 7.416915 7.563737 7.334295 7.885239 23 C 9.096406 7.600763 7.594318 7.530706 7.930729 24 C 8.191707 6.751581 6.558799 6.582080 6.864894 25 C 7.234044 5.558529 5.305950 5.221464 5.556733 26 C 3.230173 2.504410 1.521249 2.531932 2.999781 27 C 3.569409 3.558443 2.528495 3.625205 3.677386 28 C 4.230518 4.694237 3.802965 4.775327 4.685282 29 C 4.586181 5.051946 4.343660 5.125006 5.128709 30 C 4.321026 4.372162 3.842949 4.418884 4.665598 31 C 3.655495 3.097697 2.557467 3.116081 3.629439 32 H 3.125898 4.441734 5.175453 6.581340 7.545490 33 H 1.081482 2.862225 3.513113 4.834748 5.836075 34 H 4.224095 2.612102 1.920588 2.522124 3.114177 35 H 4.919240 2.756661 2.168319 1.093923 2.157347 36 H 8.097479 5.711049 5.859849 4.948261 5.682674 37 H 8.542848 6.506308 6.797219 6.307383 7.053574 38 H 9.975713 8.282364 8.528607 8.268707 8.867365 39 H 8.417427 7.205583 6.898314 7.057214 7.205195 40 H 6.667008 5.065616 4.581982 4.589918 4.777623 41 H 3.818446 3.793128 2.718166 3.868258 3.826101 42 H 5.414372 6.097515 5.427260 6.178234 6.098919 43 H 5.003306 5.053287 4.690701 5.090457 5.379727 44 H 2.758359 1.091994 2.186472 2.829829 4.238527 45 H 3.312797 1.091705 2.178384 2.733828 4.167879 46 H 5.954815 4.192818 2.758006 2.160456 1.092077 47 H 6.793761 4.714330 3.506116 2.173486 1.093149 48 H 5.798516 4.234335 2.812089 2.169758 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431628 0.000000 18 C 2.227065 1.371080 0.000000 19 C 7.731672 6.613843 5.697836 0.000000 20 C 3.591265 2.536244 1.467992 4.229980 0.000000 21 C 4.719344 3.032377 2.501762 3.717439 1.401132 22 C 5.973007 4.409443 3.771987 2.451849 2.422370 23 C 6.318624 5.208986 4.268147 1.429709 2.800276 24 C 5.530920 4.941846 3.759068 2.453571 2.421993 25 C 4.147825 3.761063 2.481838 3.719789 1.400700 26 C 3.852797 6.226892 5.739590 10.265881 6.742941 27 C 4.873275 7.233881 6.554329 10.517465 7.367875 28 C 6.129256 8.526841 7.908914 11.857007 8.750589 29 C 6.570027 8.971553 8.541875 12.893618 9.534161 30 C 5.856045 8.186990 7.939919 12.698230 9.067049 31 C 4.508409 6.820082 6.580715 11.450634 7.731526 32 H 6.688292 7.830188 6.908291 8.609339 6.949209 33 H 5.700571 7.607671 7.159493 11.135430 7.986562 34 H 2.483602 4.219918 3.197912 7.076838 3.786522 35 H 2.118834 4.259065 4.327731 9.790429 5.694046 36 H 3.491322 1.080411 2.212001 6.608859 2.937758 37 H 4.827965 2.745129 2.728084 4.583869 2.160441 38 H 6.864523 5.076596 4.648539 2.669479 3.407053 39 H 6.172358 5.881486 4.629474 2.673093 3.406297 40 H 3.761148 4.026034 2.677761 4.596300 2.148627 41 H 4.897270 7.141848 6.286053 9.762359 6.913277 42 H 7.636812 10.040781 9.621044 13.913837 10.607302 43 H 6.494972 8.736918 8.632564 13.583278 9.834335 44 H 3.382124 5.117585 4.973214 9.809840 6.076329 45 H 2.537392 3.880320 3.478098 8.047443 4.408019 46 H 2.759000 4.803014 4.190963 8.565555 5.084121 47 H 2.698370 4.505261 4.412761 9.441829 5.596063 48 H 3.433129 5.713480 5.405721 10.231481 6.524681 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401180 0.000000 24 C 2.785719 2.423098 1.400174 0.000000 25 C 2.412431 2.786963 2.411585 1.385469 0.000000 26 C 8.012662 9.050719 9.006041 7.897728 6.689858 27 C 8.695249 9.599959 9.356605 8.136439 7.054960 28 C 10.079061 10.984818 10.719871 9.480490 8.422917 29 C 10.824692 11.830441 11.693711 10.510569 9.371482 30 C 10.292327 11.397839 11.423683 10.334718 9.106918 31 C 8.933801 10.062892 10.147781 9.108578 7.848802 32 H 7.726461 8.140456 7.832483 7.055506 6.582396 33 H 9.019373 9.958329 9.980338 9.054404 8.016732 34 H 5.113356 5.994145 5.829355 4.705875 3.525497 35 H 6.797104 8.064172 8.390533 7.529023 6.155310 36 H 2.933252 4.254305 5.276121 5.284523 4.287134 37 H 1.085477 2.134139 3.389801 3.870899 3.400427 38 H 2.148723 1.084827 2.155050 3.404413 3.871737 39 H 3.870546 3.404780 2.154414 1.084848 2.148791 40 H 3.393083 3.871264 3.396389 2.145411 1.084334 41 H 8.258683 9.048318 8.672611 7.399971 6.420432 42 H 11.903693 12.898443 12.733822 11.531272 10.414130 43 H 11.011595 12.169573 12.280103 11.238586 9.978192 44 H 7.040309 8.189013 8.494837 7.714677 6.486202 45 H 5.352269 6.446544 6.739408 6.015259 4.828141 46 H 6.441277 7.424549 7.300402 6.139709 4.911855 47 H 6.796883 7.949329 8.099195 7.128047 5.817951 48 H 7.831920 8.930453 8.926155 7.808703 6.529226 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407473 1.386401 0.000000 29 C 2.822837 2.428169 1.386445 0.000000 30 C 2.442104 2.787226 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725465 2.394184 1.384444 32 H 5.611154 5.560079 6.390695 7.185752 7.225783 33 H 3.025410 3.438811 3.827260 3.878908 3.505831 34 H 3.193725 3.607709 4.993590 5.873763 5.631547 35 H 2.748967 4.031453 4.988169 5.038046 4.081633 36 H 7.280630 8.309343 9.596966 10.010455 9.180809 37 H 8.314960 9.137525 10.506052 11.136423 10.479840 38 H 10.029758 10.623326 12.008962 12.824364 12.346090 39 H 8.121669 8.175703 9.467896 10.592300 10.558312 40 H 5.868414 6.119134 7.467245 8.466179 8.293045 41 H 2.144728 1.082703 2.149706 3.405264 3.869826 42 H 3.906591 3.402539 2.144765 1.084042 2.166084 43 H 3.408504 3.871016 3.383735 2.166647 1.084405 44 H 2.715328 3.948731 4.877092 4.928607 4.004469 45 H 3.453038 4.474033 5.692957 6.109529 5.407959 46 H 3.322217 3.670082 4.771219 5.480186 5.254122 47 H 4.008775 4.737822 5.665803 5.992554 5.434386 48 H 2.662400 3.192094 3.949821 4.272458 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490707 0.000000 33 H 3.052354 4.158301 0.000000 34 H 4.430686 4.822234 4.808061 0.000000 35 H 2.807458 7.106733 4.793414 3.518982 0.000000 36 H 7.816792 8.631780 8.543833 5.258374 5.204845 37 H 9.100236 8.215453 9.227815 5.649325 6.812212 38 H 10.996846 8.904305 10.812778 7.019810 8.936659 39 H 9.407865 7.081073 9.301082 4.984499 8.066263 40 H 7.091740 6.215129 7.405616 2.731266 5.606484 41 H 3.368341 5.172674 3.973023 3.164626 4.516601 42 H 3.389504 7.965473 4.643336 6.927115 6.047143 43 H 2.133474 8.032182 4.069649 6.551265 4.550138 44 H 2.775157 5.156291 2.734505 3.611922 2.594818 45 H 4.087955 4.572743 3.812812 2.518267 3.038809 46 H 4.258870 7.272807 6.122206 2.676329 3.059558 47 H 4.440080 8.507049 6.783156 3.933800 2.523651 48 H 3.086973 7.800565 5.645010 3.769859 2.476785 36 37 38 39 40 36 H 0.000000 37 H 2.313599 0.000000 38 H 4.718777 2.461846 0.000000 39 H 6.299361 4.955671 4.297980 0.000000 40 H 4.754600 4.294941 4.956052 2.478377 0.000000 41 H 8.218201 8.812557 10.093491 7.335924 5.439452 42 H 11.075715 12.220365 13.896874 11.572358 9.489695 43 H 9.680592 11.114326 13.085644 11.515818 9.207465 44 H 6.009811 7.058762 9.000026 8.225929 6.039400 45 H 4.786923 5.462828 7.270741 6.585662 4.511999 46 H 5.816215 6.879711 8.452494 6.364820 4.026441 47 H 5.399157 6.986988 8.883068 7.543813 5.152044 48 H 6.713362 8.115224 9.923394 8.071520 5.684146 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953656 2.529257 0.000000 44 H 4.433251 5.925561 4.483946 0.000000 45 H 4.548282 7.165860 6.054867 1.776252 0.000000 46 H 3.505833 6.443056 6.090447 4.754881 4.373832 47 H 4.904132 6.914506 6.016787 4.936843 4.823149 48 H 3.546385 5.176256 4.590449 4.427816 4.729054 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773246 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340548 0.0735363 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5096760798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4722606909 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000068 0.000004 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. B after Tr= -0.000024 0.000017 -0.000006 Rot= 1.000000 -0.000000 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000269 0.000000624 0.000000823 2 9 -0.000001076 -0.000000204 0.000000197 3 9 0.000000701 0.000000945 0.000000464 4 8 -0.000000926 -0.000000407 0.000002170 5 7 0.000000779 0.000002340 0.000001309 6 7 -0.000000499 -0.000000474 0.000000123 7 7 -0.000002198 -0.000000117 -0.000000484 8 7 -0.000000523 0.000000894 0.000000014 9 7 0.000000129 0.000000556 -0.000000563 10 6 -0.000001790 0.000000680 0.000001375 11 6 0.000001191 0.000001894 0.000000133 12 6 0.000000063 -0.000000531 0.000000312 13 6 0.000000347 -0.000002005 0.000000109 14 6 0.000000883 0.000002159 -0.000001192 15 6 0.000000186 0.000000085 -0.000000401 16 6 0.000001338 -0.000003298 -0.000001421 17 6 -0.000001135 -0.000003033 0.000001329 18 6 -0.000001097 0.000001381 -0.000002279 19 6 -0.000001047 -0.000000294 0.000001710 20 6 -0.000001030 -0.000000098 0.000002179 21 6 0.000000003 -0.000000561 0.000000330 22 6 -0.000000704 0.000000053 -0.000001062 23 6 0.000000002 0.000000293 0.000000279 24 6 0.000000555 -0.000000208 0.000000917 25 6 -0.000000127 -0.000000408 -0.000000861 26 6 -0.000001945 -0.000000276 0.000001066 27 6 0.000000811 0.000000518 -0.000000373 28 6 0.000000985 0.000000627 -0.000001194 29 6 0.000000388 0.000000755 0.000000261 30 6 0.000000336 0.000000333 0.000000108 31 6 0.000001311 0.000000771 -0.000001383 32 1 -0.000000880 0.000000707 0.000000863 33 1 -0.000000447 -0.000000098 0.000000667 34 1 0.000000752 0.000000566 -0.000000412 35 1 0.000000078 -0.000001058 -0.000000007 36 1 0.000000795 -0.000000679 -0.000002343 37 1 0.000000059 -0.000000791 -0.000000796 38 1 -0.000000319 -0.000000373 -0.000000330 39 1 0.000000602 0.000000313 -0.000000022 40 1 0.000000620 0.000000415 -0.000000610 41 1 0.000001017 -0.000000034 0.000000584 42 1 0.000000542 0.000000269 0.000000298 43 1 0.000000444 -0.000000562 0.000000153 44 1 -0.000000849 0.000000513 0.000000558 45 1 -0.000000804 -0.000000369 -0.000000580 46 1 0.000001674 -0.000000821 -0.000000135 47 1 0.000000209 -0.000000784 -0.000000486 48 1 0.000000865 -0.000000206 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000000975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002019 RMS 0.000000504 Search for a local minimum. Step number 204 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 DE= -2.06D-10 DEPred=-5.46D-10 R= 3.78D-01 Trust test= 3.78D-01 RLast= 3.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00140 0.00240 0.00318 0.00337 0.00382 Eigenvalues --- 0.00589 0.00697 0.00866 0.01017 0.01359 Eigenvalues --- 0.01433 0.01540 0.01718 0.01842 0.01891 Eigenvalues --- 0.01981 0.02021 0.02040 0.02105 0.02142 Eigenvalues --- 0.02184 0.02197 0.02206 0.02211 0.02253 Eigenvalues --- 0.02283 0.02344 0.02358 0.02433 0.02493 Eigenvalues --- 0.02743 0.03131 0.03389 0.04268 0.04338 Eigenvalues --- 0.04609 0.04884 0.04998 0.05118 0.05406 Eigenvalues --- 0.05534 0.05605 0.06007 0.06462 0.06811 Eigenvalues --- 0.07197 0.07839 0.08356 0.08988 0.09575 Eigenvalues --- 0.10433 0.11709 0.12622 0.13439 0.13791 Eigenvalues --- 0.14211 0.14394 0.14815 0.14884 0.15350 Eigenvalues --- 0.15410 0.15589 0.15718 0.15904 0.16132 Eigenvalues --- 0.16703 0.16844 0.19098 0.19408 0.19869 Eigenvalues --- 0.20210 0.20646 0.21429 0.21661 0.21912 Eigenvalues --- 0.22101 0.22240 0.22766 0.22989 0.23658 Eigenvalues --- 0.24087 0.24671 0.25024 0.25530 0.26083 Eigenvalues --- 0.26231 0.27233 0.28792 0.29203 0.30000 Eigenvalues --- 0.30896 0.31477 0.31969 0.32459 0.33125 Eigenvalues --- 0.33387 0.33821 0.34313 0.34382 0.34500 Eigenvalues --- 0.34953 0.35234 0.35310 0.35431 0.35720 Eigenvalues --- 0.35771 0.36015 0.36208 0.36552 0.37114 Eigenvalues --- 0.37159 0.37904 0.38464 0.39166 0.41038 Eigenvalues --- 0.41865 0.42708 0.43250 0.44646 0.44909 Eigenvalues --- 0.45289 0.45939 0.46380 0.46985 0.47213 Eigenvalues --- 0.47456 0.48008 0.48657 0.48937 0.49979 Eigenvalues --- 0.50162 0.52033 0.52678 0.54726 0.55498 Eigenvalues --- 0.57721 0.61596 1.23750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.57873798D-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: 0.56175 0.43825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00001 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52871 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00001 0.00000 1.84000 R7 2.54706 -0.00000 -0.00000 0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00001 0.00001 2.48962 R13 2.46129 -0.00000 -0.00000 0.00000 -0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00001 2.04371 R18 2.93210 0.00000 -0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00001 0.00001 2.06303 R21 2.95279 -0.00000 -0.00000 0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00001 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00001 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00001 0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00001 -0.00000 0.00000 2.77411 R32 2.70176 0.00000 -0.00000 -0.00001 -0.00001 2.70175 R33 2.64776 -0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.64694 0.00000 0.00000 0.00001 0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R37 2.64785 -0.00000 -0.00000 -0.00001 -0.00001 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 -0.00000 -0.00000 -0.00000 2.05006 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 -0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 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-0.00000 0.00000 0.00000 0.00001 -0.00013 D98 -3.13560 -0.00000 -0.00000 -0.00000 -0.00001 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13956 D100 0.00408 -0.00000 -0.00001 -0.00000 -0.00001 0.00407 D101 -3.10975 0.00000 0.00000 0.00001 0.00001 -3.10973 D102 0.01953 0.00000 0.00001 -0.00000 0.00001 0.01954 D103 -0.00144 -0.00000 -0.00001 0.00002 0.00001 -0.00143 D104 3.12784 0.00000 -0.00001 0.00001 -0.00000 3.12784 D105 -0.02518 -0.00000 -0.00001 -0.00000 -0.00001 -0.02518 D106 3.10743 -0.00000 -0.00001 0.00001 -0.00000 3.10743 D107 -3.13268 -0.00000 0.00001 -0.00001 -0.00000 -3.13268 D108 -0.00008 0.00000 0.00001 -0.00000 0.00000 -0.00007 D109 -3.14120 0.00000 0.00001 -0.00002 -0.00001 -3.14121 D110 0.00206 0.00000 0.00001 -0.00001 -0.00001 0.00205 D111 0.01285 -0.00000 0.00000 -0.00001 -0.00001 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00001 -0.00000 -3.12708 D113 -3.14099 -0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00160 0.00000 -0.00000 0.00002 0.00001 -0.00159 D115 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00001 0.00001 3.13834 D117 -0.00046 0.00000 -0.00000 0.00001 0.00001 -0.00045 D118 3.14120 0.00000 -0.00000 0.00001 0.00001 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13379 0.00000 -0.00000 -0.00000 -0.00000 3.13379 D122 0.00103 -0.00000 -0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 -0.00000 -0.00001 0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00001 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.897675D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989615 7.932618 6.655174 2 9 0 -2.048435 10.786356 2.831806 3 9 0 2.369588 9.510046 -0.033290 4 8 0 1.063229 8.401846 4.432493 5 7 0 1.116162 11.122811 5.115070 6 7 0 2.082049 10.826744 6.007308 7 7 0 2.796650 12.409194 4.554841 8 7 0 -0.504028 7.371621 6.474153 9 7 0 3.790382 4.335537 11.992565 10 6 0 3.063927 11.625344 5.630526 11 6 0 1.562641 12.059104 4.254282 12 6 0 -0.124554 10.393505 5.118212 13 6 0 -0.076273 9.167875 4.167961 14 6 0 -1.366570 8.305739 4.350756 15 6 0 -1.345585 7.084265 3.427044 16 6 0 -1.491334 7.859245 5.778565 17 6 0 -2.204474 7.261973 8.025234 18 6 0 -0.879885 7.033805 7.754565 19 6 0 3.001895 4.798091 11.275743 20 6 0 0.115775 6.469315 8.673814 21 6 0 -0.119567 6.404958 10.053541 22 6 0 0.820892 5.856438 10.908779 23 6 0 2.028357 5.364807 10.395337 24 6 0 2.278137 5.434505 9.019387 25 6 0 1.329008 5.981860 8.171399 26 6 0 0.036599 9.654006 2.730903 27 6 0 1.163750 9.344248 1.971478 28 6 0 1.277957 9.821943 0.674992 29 6 0 0.301321 10.612549 0.089022 30 6 0 -0.827794 10.929835 0.836454 31 6 0 -0.939395 10.449659 2.130153 32 1 0 4.007954 11.647068 6.157411 33 1 0 0.960300 12.445455 3.443401 34 1 0 0.944261 8.018622 5.319650 35 1 0 -2.230693 8.930557 4.106715 36 1 0 -2.751828 7.052500 8.932873 37 1 0 -1.038899 6.806110 10.468473 38 1 0 0.634318 5.812755 11.976546 39 1 0 3.215073 5.056973 8.623770 40 1 0 1.516987 6.032271 7.104672 41 1 0 1.949450 8.739765 2.406823 42 1 0 0.429808 10.968736 -0.926738 43 1 0 -1.624408 11.544400 0.431918 44 1 0 -0.941872 11.060922 4.837146 45 1 0 -0.279932 10.058419 6.145540 46 1 0 -0.449830 6.490521 3.621268 47 1 0 -2.227621 6.459951 3.592012 48 1 0 -1.333236 7.398140 2.380216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862899 0.000000 3 F 8.714636 5.418180 0.000000 4 O 4.646077 4.234446 4.783084 0.000000 5 N 5.422791 3.916780 5.538745 2.805773 0.000000 6 N 5.875158 5.210215 6.189119 3.065643 1.347843 7 N 7.611308 5.392337 5.444115 4.367901 2.189219 8 N 2.554532 5.226117 7.428145 2.772369 4.306221 9 N 9.348535 12.634253 13.168727 9.007049 10.025890 10 C 7.164601 5.888376 6.085671 3.978569 2.076541 11 C 6.596606 4.084507 5.052933 3.695499 1.347941 12 C 4.077596 3.013851 5.791305 2.418211 1.439192 13 C 4.024879 2.879967 4.873379 1.398300 2.478042 14 C 2.843209 2.987576 5.884649 2.433071 3.831974 15 C 3.720667 3.814942 5.626796 2.923924 5.021900 16 C 1.737434 4.190672 7.170043 2.938046 4.229672 17 C 1.715598 6.278321 9.534971 4.988484 5.865299 18 C 2.543126 6.299262 8.794403 4.084531 5.260333 19 C 8.189817 11.518038 12.267703 7.973428 9.028397 20 C 3.982413 7.579558 9.494176 4.756170 5.943102 21 C 4.703172 8.664331 10.843505 6.081344 6.940724 22 C 6.076483 9.888104 11.639423 6.962766 7.835108 23 C 6.764800 10.159745 11.227453 6.760961 7.865616 24 C 6.291207 9.254603 9.928209 5.596491 6.996477 25 C 4.975430 7.937351 8.991541 4.461658 5.984632 26 C 5.246051 2.374819 3.619990 2.348889 3.001183 27 C 6.417177 3.624634 2.345342 2.637199 3.612163 28 C 7.585796 4.080052 1.338134 4.022636 4.629550 29 C 7.818353 3.615858 2.346956 4.932894 5.117176 30 C 6.893061 2.343497 3.604929 4.785205 4.703483 31 C 5.569085 1.354862 4.063586 3.674889 3.686215 32 H 7.937940 6.962780 6.750991 4.709375 3.118298 33 H 6.803162 3.489863 4.763413 4.164093 2.137325 34 H 4.155286 4.775557 5.736712 0.973685 3.115669 35 H 2.840157 2.258893 6.215950 3.351953 4.126038 36 H 2.453378 7.187451 10.614165 6.052174 6.790021 37 H 4.428946 8.670651 11.367324 6.587744 7.206740 38 H 6.778179 10.749890 12.685318 7.987497 8.689576 39 H 7.116380 9.699340 9.771867 5.778012 7.315108 40 H 4.911500 7.319217 7.985759 3.600184 5.480217 41 H 6.564628 4.511344 2.593068 2.236719 3.702415 42 H 8.854144 4.505730 2.586267 5.975910 6.082620 43 H 7.323774 2.552233 4.506332 5.753576 5.442460 44 H 4.157495 2.306785 6.090330 3.354826 2.077636 45 H 3.481544 3.826006 6.745265 2.735479 2.035650 46 H 4.211263 4.651127 5.515654 2.569162 5.112913 47 H 3.483152 4.396339 6.601532 3.912423 5.936569 48 H 4.615682 3.492198 4.898578 3.310937 5.229928 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340923 6.321026 0.000000 9 N 8.993191 11.022304 7.623164 0.000000 10 C 1.320534 1.357554 5.615707 9.702813 0.000000 11 C 2.204903 1.317451 5.583139 11.157838 2.082319 12 C 2.418116 3.593581 3.333820 9.964057 3.456342 13 C 3.285331 4.348507 2.954323 9.976320 4.247247 14 C 4.581768 5.849136 2.474948 10.037624 5.682155 15 C 5.693205 6.839949 3.174219 10.358659 6.702278 16 C 4.650531 6.370741 1.302456 8.884077 5.912344 17 C 5.929072 7.971747 2.304211 7.761575 7.247736 18 C 5.119799 7.256028 1.376533 6.859496 6.414626 19 C 8.058981 10.155862 6.478411 1.161681 8.859103 20 C 5.473909 7.709423 2.456994 5.391647 6.673668 21 C 6.385241 8.648171 3.727501 4.830115 7.546530 22 C 7.093580 9.338884 4.870020 3.507934 8.134583 23 C 7.006457 9.182867 5.080941 2.591383 7.935374 24 C 6.179588 8.297428 4.239230 3.512037 7.101291 25 C 5.359409 7.519580 2.858688 4.834258 6.427666 26 C 4.036584 4.305310 4.417406 11.320574 4.632354 27 C 4.396475 4.328282 5.191033 11.506892 4.711974 28 C 5.485416 4.904440 6.542922 12.825771 5.567698 29 C 6.184091 5.422005 7.205699 13.902114 6.274233 30 C 5.934268 5.399213 6.674531 13.757584 6.213883 31 C 4.929873 4.865894 5.341741 12.530780 5.446231 32 H 2.098707 2.148562 6.223966 9.357075 1.081326 33 H 3.232981 2.146811 6.088801 12.118925 3.143460 34 H 3.106926 4.826324 1.961894 8.135928 4.195006 35 H 5.080110 6.129919 3.319099 10.934084 6.133260 36 H 6.794867 8.868311 3.346603 7.716484 8.101815 37 H 6.768146 9.004278 4.069457 5.634584 7.966425 38 H 7.928923 10.162204 5.831143 3.484705 8.942101 39 H 6.435828 8.413467 4.879566 3.492883 7.219824 40 H 4.950806 6.986009 2.505178 5.651436 5.987370 41 H 4.163719 4.335486 4.943131 10.708534 4.467760 42 H 7.129590 6.142033 8.281574 14.906414 7.097001 43 H 6.733337 6.106728 7.428050 14.660703 7.000897 44 H 3.250879 3.984229 4.059857 10.900690 4.122432 45 H 2.487646 4.185907 2.716080 9.138191 3.728523 46 H 5.559355 6.814828 2.986340 9.628186 6.538349 47 H 6.593618 7.846263 3.479750 10.549825 7.670548 48 H 6.047751 6.848037 4.177153 11.314957 6.911498 11 12 13 14 15 11 C 0.000000 12 C 2.523336 0.000000 13 C 3.324560 1.551605 0.000000 14 C 4.762073 2.547618 1.562548 0.000000 15 C 5.821609 3.911782 2.549812 1.531563 0.000000 16 C 5.411934 2.954086 2.511764 1.501187 2.480220 17 C 7.171032 4.752192 4.800026 3.910666 4.681092 18 C 6.593296 4.336872 4.250151 3.666141 4.352800 19 C 10.202680 8.888111 8.893295 8.907441 9.259009 20 C 7.271275 5.300880 5.255647 4.925305 5.481089 21 C 8.272279 6.345549 6.501972 6.139197 6.773112 22 C 9.127190 7.416839 7.563673 7.334284 7.885274 23 C 9.096321 7.600715 7.594275 7.530708 7.930771 24 C 8.191671 6.751575 6.558783 6.582095 6.864938 25 C 7.234037 5.558543 5.305942 5.221480 5.556766 26 C 3.230168 2.504411 1.521249 2.531922 2.999769 27 C 3.569419 3.558455 2.528498 3.625188 3.677357 28 C 4.230514 4.694244 3.802970 4.775316 4.685258 29 C 4.586158 5.051941 4.343662 5.124999 5.128691 30 C 4.320992 4.372144 3.842944 4.418878 4.665584 31 C 3.655465 3.097679 2.557461 3.116079 3.629434 32 H 3.125896 4.441731 5.175444 6.581336 7.545492 33 H 1.081485 2.862237 3.513118 4.834756 5.836072 34 H 4.224086 2.612089 1.920589 2.522127 3.114221 35 H 4.919245 2.756658 2.168316 1.093921 2.157352 36 H 8.097527 5.711087 5.859846 4.948266 5.682666 37 H 8.542723 6.506206 6.797134 6.307353 7.053591 38 H 9.975572 8.282264 8.528528 8.268687 8.867398 39 H 8.417411 7.205597 6.898313 7.057236 7.205240 40 H 6.667048 5.065673 4.582005 4.589947 4.777653 41 H 3.818473 3.793149 2.718168 3.868235 3.826066 42 H 5.414350 6.097510 5.427262 6.178226 6.098897 43 H 5.003266 5.053264 4.690693 5.090452 5.379714 44 H 2.758384 1.091994 2.186480 2.829837 4.238534 45 H 3.312804 1.091708 2.178386 2.733847 4.167905 46 H 5.954819 4.192842 2.758014 2.160459 1.092077 47 H 6.793762 4.714342 3.506119 2.173485 1.093147 48 H 5.798518 4.234353 2.812107 2.169764 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431629 0.000000 18 C 2.227060 1.371079 0.000000 19 C 7.731670 6.613834 5.697835 0.000000 20 C 3.591263 2.536241 1.467994 4.229978 0.000000 21 C 4.719334 3.032382 2.501764 3.717434 1.401133 22 C 5.972999 4.409444 3.771989 2.451843 2.422370 23 C 6.318625 5.208981 4.268149 1.429705 2.800277 24 C 5.530930 4.941839 3.759074 2.453567 2.421995 25 C 4.147837 3.761056 2.481843 3.719787 1.400703 26 C 3.852790 6.226890 5.739563 10.265826 6.742901 27 C 4.873255 7.233862 6.554288 10.517398 7.367822 28 C 6.129243 8.526830 7.908879 11.856938 8.750540 29 C 6.570023 8.971556 8.541850 12.893554 9.534121 30 C 5.856046 8.187002 7.939901 12.698171 9.067016 31 C 4.508414 6.820098 6.580700 11.450580 7.731495 32 H 6.688295 7.830203 6.908261 8.609179 6.949135 33 H 5.700598 7.607724 7.159495 11.135343 7.986532 34 H 2.483571 4.219861 3.197841 7.076773 3.786444 35 H 2.118832 4.259067 4.327720 9.790414 5.694034 36 H 3.491324 1.080410 2.211997 6.608837 2.937748 37 H 4.827942 2.745140 2.728081 4.583867 2.160440 38 H 6.864509 5.076598 4.648537 2.669474 3.407051 39 H 6.172373 5.881476 4.629478 2.673092 3.406298 40 H 3.761168 4.026024 2.677766 4.596301 2.148630 41 H 4.897239 7.141812 6.285999 9.762283 6.913211 42 H 7.636807 10.040783 9.621019 13.913771 10.607262 43 H 6.494976 8.736938 8.632551 13.583221 9.834306 44 H 3.382147 5.117624 4.973213 9.809784 6.076306 45 H 2.537427 3.880364 3.478103 8.047386 4.407996 46 H 2.758997 4.803002 4.190972 8.565611 5.084149 47 H 2.698362 4.505245 4.412772 9.441893 5.596098 48 H 3.433131 5.713477 5.405728 10.231520 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410874 1.401176 0.000000 24 C 2.785720 2.423096 1.400174 0.000000 25 C 2.412434 2.786963 2.411586 1.385470 0.000000 26 C 8.012598 9.050651 9.005991 7.897703 6.689841 27 C 8.695175 9.599881 9.356543 8.136397 7.054926 28 C 10.078990 10.984741 10.719808 9.480449 8.422883 29 C 10.824629 11.830371 11.693655 10.510535 9.371458 30 C 10.292268 11.397774 11.423632 10.334691 9.106902 31 C 8.933745 10.062830 10.147735 9.108557 7.848791 32 H 7.726317 8.140286 7.832345 7.055432 6.582361 33 H 9.019294 9.958235 9.980267 9.054376 8.016730 34 H 5.113254 5.994049 5.829288 4.705841 3.525465 35 H 6.797076 8.064146 8.390521 7.529029 6.155318 36 H 2.933259 4.254304 5.276104 5.284500 4.287113 37 H 1.085478 2.134143 3.389802 3.870901 3.400429 38 H 2.148720 1.084825 2.155046 3.404410 3.871736 39 H 3.870547 3.404778 2.154416 1.084847 2.148790 40 H 3.393086 3.871265 3.396392 2.145415 1.084335 41 H 8.258598 9.048230 8.672538 7.399917 6.420383 42 H 11.903630 12.898372 12.733765 11.531237 10.414105 43 H 11.011541 12.169511 12.280056 11.238562 9.978180 44 H 7.040239 8.188938 8.494791 7.714672 6.486216 45 H 5.352193 6.446465 6.739360 6.015255 4.828160 46 H 6.441314 7.424595 7.300455 6.139760 4.911892 47 H 6.796932 7.949387 8.099255 7.128099 5.817987 48 H 7.831942 8.930481 8.926192 7.808743 6.529256 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386403 0.000000 29 C 2.822838 2.428170 1.386446 0.000000 30 C 2.442100 2.787224 2.384886 1.390765 0.000000 31 C 1.395181 2.381246 2.725467 2.394186 1.384442 32 H 5.611142 5.560082 6.390687 7.185729 7.225749 33 H 3.025404 3.438813 3.827246 3.878874 3.505789 34 H 3.193735 3.607730 4.993613 5.873780 5.631552 35 H 2.748972 4.031454 4.988178 5.038060 4.081647 36 H 7.280631 8.309325 9.596957 10.010463 9.180829 37 H 8.314878 9.137435 10.505967 11.136344 10.479764 38 H 10.029676 10.623236 12.008872 12.824279 12.346009 39 H 8.121656 8.175674 9.467864 10.592276 10.558294 40 H 5.868422 6.119122 7.467232 8.466176 8.293051 41 H 2.144729 1.082704 2.149710 3.405268 3.869826 42 H 3.906593 3.402542 2.144768 1.084042 2.166085 43 H 3.408499 3.871013 3.383735 2.166647 1.084405 44 H 2.715341 3.948755 4.877113 4.928615 4.004464 45 H 3.453040 4.474042 5.692963 6.109527 5.407948 46 H 3.322198 3.670042 4.771181 5.480155 5.254099 47 H 4.008764 4.737795 5.665781 5.992541 5.434379 48 H 2.662397 3.192075 3.949803 4.272443 3.887357 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052321 4.158301 0.000000 34 H 4.430687 4.822207 4.808058 0.000000 35 H 2.807475 7.106722 4.793425 3.518973 0.000000 36 H 7.816815 8.631796 8.543896 5.258312 5.204852 37 H 9.100160 8.215281 9.227710 5.649202 6.812167 38 H 10.996768 8.904099 10.812656 7.019700 8.936623 39 H 9.407855 7.081028 9.301070 4.984493 8.066277 40 H 7.091754 6.215156 7.405656 2.731284 5.606507 41 H 3.368340 5.172693 3.973041 3.164650 4.516595 42 H 3.389505 7.965452 4.643301 6.927135 6.047155 43 H 2.133472 8.032142 4.069600 6.551266 4.550152 44 H 2.775150 5.156301 2.734540 3.611910 2.594811 45 H 4.087944 4.572735 3.812829 2.518236 3.038807 46 H 4.258858 7.272815 6.122201 2.676393 3.059560 47 H 4.440081 8.507047 6.783154 3.933831 2.523653 48 H 3.086974 7.800570 5.645003 3.769915 2.476798 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718782 2.461847 0.000000 39 H 6.299333 4.955672 4.297978 0.000000 40 H 4.754574 4.294943 4.956052 2.478379 0.000000 41 H 8.218163 8.812459 10.093392 7.335884 5.439424 42 H 11.075723 12.220286 13.896788 11.572332 9.489689 43 H 9.680623 11.114254 13.085566 11.515804 9.207474 44 H 6.009856 7.058660 8.999926 8.225942 6.039453 45 H 4.786967 5.462719 7.270637 6.585678 4.512064 46 H 5.816198 6.879739 8.452539 6.364872 4.026471 47 H 5.399140 6.987031 8.883129 7.543863 5.152067 48 H 6.713358 8.115234 9.923420 8.071564 5.684176 41 42 43 44 45 41 H 0.000000 42 H 4.288386 0.000000 43 H 4.953654 2.529257 0.000000 44 H 4.433281 5.925568 4.483931 0.000000 45 H 4.548295 7.165858 6.054851 1.776252 0.000000 46 H 3.505784 6.443022 6.090425 4.754895 4.373867 47 H 4.904095 6.914490 6.016783 4.936846 4.823171 48 H 3.546363 5.176237 4.590437 4.427826 4.729080 46 47 48 46 H 0.000000 47 H 1.778295 0.000000 48 H 1.773243 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340528 0.0735372 0.0657715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5125931909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4751777288 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000110 -0.000011 0.000005 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000001841 -0.000000411 2 9 -0.000001555 -0.000000147 -0.000000469 3 9 -0.000000865 0.000000953 0.000001343 4 8 0.000000840 0.000001192 -0.000000112 5 7 0.000003630 0.000000385 -0.000000576 6 7 0.000001042 -0.000000204 0.000003606 7 7 -0.000006776 -0.000003178 -0.000000852 8 7 -0.000001113 0.000000344 -0.000000058 9 7 0.000000139 -0.000000425 -0.000000014 10 6 -0.000003001 0.000000262 0.000000699 11 6 0.000000864 0.000006086 -0.000002771 12 6 -0.000002464 -0.000002418 0.000001609 13 6 0.000001455 -0.000001289 0.000000318 14 6 -0.000000003 0.000000777 0.000002021 15 6 0.000002131 0.000001430 -0.000000415 16 6 0.000000536 0.000000058 -0.000002165 17 6 -0.000000458 0.000000222 0.000000954 18 6 0.000000214 -0.000001663 0.000001352 19 6 0.000001372 0.000000190 0.000002777 20 6 0.000000600 -0.000001257 0.000002113 21 6 -0.000000767 -0.000000596 -0.000001906 22 6 -0.000002964 0.000001141 -0.000000445 23 6 0.000000040 -0.000000376 -0.000001965 24 6 -0.000000930 0.000000270 -0.000000939 25 6 -0.000001486 0.000001522 0.000000389 26 6 0.000002698 -0.000002047 0.000001951 27 6 0.000001528 0.000000820 -0.000000897 28 6 0.000000814 0.000000676 -0.000000064 29 6 0.000000183 -0.000000489 0.000001442 30 6 0.000001103 0.000000747 -0.000001554 31 6 -0.000000846 0.000001359 -0.000001676 32 1 -0.000000316 0.000000544 0.000001523 33 1 0.000000581 -0.000000582 0.000002551 34 1 0.000000640 0.000000382 -0.000002113 35 1 -0.000001324 -0.000000462 -0.000001189 36 1 -0.000000009 -0.000000899 -0.000001673 37 1 0.000000395 -0.000000981 -0.000000629 38 1 -0.000000364 -0.000000431 0.000000829 39 1 0.000001084 0.000000070 0.000000148 40 1 0.000000622 -0.000000124 -0.000000098 41 1 0.000000393 0.000000703 0.000000252 42 1 0.000000726 0.000000485 0.000000446 43 1 0.000000211 -0.000000144 -0.000000030 44 1 0.000000237 0.000000338 0.000000239 45 1 -0.000000498 0.000000178 -0.000002118 46 1 0.000001658 -0.000000500 0.000000252 47 1 -0.000000870 -0.000001354 -0.000000406 48 1 0.000000474 0.000000274 -0.000001267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006107 RMS 0.000000971 Search for a local minimum. Step number 205 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= 1.56D-10 DEPred=-2.90D-10 R=-5.37D-01 Trust test=-5.37D-01 RLast= 2.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00180 0.00253 0.00275 0.00363 0.00424 Eigenvalues --- 0.00692 0.00753 0.00908 0.01300 0.01408 Eigenvalues --- 0.01533 0.01710 0.01782 0.01879 0.01950 Eigenvalues --- 0.01984 0.02026 0.02060 0.02142 0.02154 Eigenvalues --- 0.02188 0.02201 0.02207 0.02213 0.02262 Eigenvalues --- 0.02287 0.02333 0.02358 0.02438 0.02544 Eigenvalues --- 0.02782 0.03336 0.03701 0.04411 0.04503 Eigenvalues --- 0.04748 0.04856 0.05080 0.05376 0.05531 Eigenvalues --- 0.05553 0.05653 0.06099 0.06559 0.07312 Eigenvalues --- 0.07491 0.07858 0.08362 0.09038 0.10254 Eigenvalues --- 0.11072 0.12198 0.12722 0.13541 0.14190 Eigenvalues --- 0.14236 0.14676 0.14874 0.14993 0.15326 Eigenvalues --- 0.15496 0.15698 0.15900 0.16091 0.16759 Eigenvalues --- 0.16848 0.18526 0.19174 0.19457 0.19796 Eigenvalues --- 0.20449 0.20945 0.21428 0.21789 0.22052 Eigenvalues --- 0.22137 0.22304 0.22781 0.23423 0.23672 Eigenvalues --- 0.24090 0.24835 0.25191 0.25613 0.26073 Eigenvalues --- 0.27138 0.27671 0.28780 0.29193 0.30426 Eigenvalues --- 0.30924 0.32210 0.32489 0.33101 0.33405 Eigenvalues --- 0.33770 0.34266 0.34347 0.34527 0.34880 Eigenvalues --- 0.35052 0.35229 0.35426 0.35578 0.35736 Eigenvalues --- 0.35947 0.35991 0.36507 0.36993 0.37046 Eigenvalues --- 0.37423 0.37790 0.38874 0.39496 0.41458 Eigenvalues --- 0.42249 0.43191 0.43287 0.44348 0.44910 Eigenvalues --- 0.45489 0.45899 0.46471 0.47306 0.47469 Eigenvalues --- 0.47693 0.48312 0.48685 0.49561 0.50104 Eigenvalues --- 0.50731 0.52545 0.52856 0.54209 0.55475 Eigenvalues --- 0.57708 0.63487 1.24160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.46443326D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80289323D-03 Quartic linear search produced a step of -0.60259. Iteration 1 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.84000 -0.00000 -0.00000 -0.00000 -0.00001 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48962 -0.00001 -0.00000 -0.00001 -0.00001 2.48961 R13 2.46129 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00001 2.04370 R18 2.93211 -0.00000 -0.00001 0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00001 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00001 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70175 0.00000 0.00000 0.00000 0.00001 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00001 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63651 0.00000 0.00000 0.00000 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00001 1.86337 A3 1.91553 0.00000 0.00000 0.00000 0.00001 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00001 2.10022 A5 2.26391 -0.00000 -0.00001 -0.00000 -0.00001 2.26390 A6 1.78352 -0.00000 -0.00000 -0.00000 -0.00001 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00001 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 -0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92746 -0.00000 -0.00000 -0.00000 -0.00001 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00001 0.00001 2.21157 A15 1.95209 -0.00000 -0.00000 0.00000 0.00000 1.95209 A16 1.91236 -0.00000 -0.00000 -0.00001 -0.00001 1.91235 A17 1.85489 0.00000 0.00000 0.00000 0.00001 1.85490 A18 1.92671 0.00000 -0.00000 0.00001 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92680 0.00000 0.00000 0.00000 0.00001 1.92681 A23 1.86848 -0.00000 -0.00001 -0.00000 -0.00001 1.86848 A24 1.91611 -0.00000 -0.00001 -0.00000 -0.00001 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00001 -0.00000 0.00000 1.92634 A27 1.93710 -0.00000 -0.00001 -0.00000 -0.00001 1.93710 A28 1.92197 0.00000 0.00000 0.00000 0.00001 1.92198 A29 1.88710 0.00000 -0.00000 0.00001 0.00000 1.88710 A30 1.91513 0.00000 0.00000 -0.00000 0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00001 1.90901 A32 1.89274 -0.00000 0.00000 -0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 0.00000 0.00000 0.00000 0.00001 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 0.00000 -0.00000 1.98950 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00001 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 0.00000 2.11808 A49 2.09057 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04631 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A84 3.13962 0.00000 -0.00000 0.00002 0.00002 3.13963 A85 3.14455 0.00000 0.00001 0.00000 0.00002 3.14457 D1 -0.00055 0.00000 0.00001 -0.00001 0.00000 -0.00055 D2 3.13026 0.00000 0.00000 0.00000 0.00001 3.13027 D3 0.00786 -0.00000 -0.00002 0.00001 -0.00001 0.00785 D4 -3.10853 0.00000 0.00000 0.00001 0.00001 -3.10852 D5 1.17168 -0.00000 0.00002 -0.00001 0.00001 1.17169 D6 -0.94571 0.00000 0.00002 -0.00000 0.00001 -0.94570 D7 -3.04306 0.00000 0.00001 -0.00000 0.00001 -3.04305 D8 0.00976 -0.00000 -0.00001 -0.00000 -0.00001 0.00975 D9 3.06965 -0.00000 0.00001 -0.00000 0.00001 3.06966 D10 -0.01217 0.00000 0.00001 0.00001 0.00002 -0.01215 D11 3.13149 0.00000 0.00001 -0.00000 0.00001 3.13150 D12 -3.06206 0.00000 -0.00001 0.00001 -0.00001 -3.06207 D13 0.08159 -0.00000 -0.00001 0.00000 -0.00001 0.08158 D14 -1.59785 -0.00000 -0.00001 0.00000 -0.00001 -1.59786 D15 2.54298 -0.00000 -0.00000 -0.00000 -0.00001 2.54297 D16 0.49280 -0.00000 -0.00001 0.00000 -0.00000 0.49279 D17 1.44373 0.00000 0.00002 -0.00000 0.00002 1.44374 D18 -0.69863 0.00000 0.00002 -0.00001 0.00002 -0.69861 D19 -2.74881 0.00000 0.00002 -0.00000 0.00002 -2.74879 D20 -0.00461 -0.00000 0.00001 -0.00000 0.00000 -0.00461 D21 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00234 0.00000 0.00000 0.00001 0.00001 -0.00233 D23 -3.13646 0.00000 0.00000 0.00000 0.00001 -3.13645 D24 0.00855 -0.00000 -0.00001 -0.00001 -0.00001 0.00853 D25 -3.13521 -0.00000 -0.00001 -0.00000 -0.00001 -3.13522 D26 -0.00698 0.00000 -0.00001 0.00001 0.00000 -0.00698 D27 -3.13765 0.00000 0.00001 -0.00001 0.00000 -3.13765 D28 0.01339 -0.00000 -0.00001 -0.00000 -0.00001 0.01338 D29 -3.14085 -0.00000 -0.00001 -0.00001 -0.00002 -3.14087 D30 0.88567 -0.00000 -0.00001 0.00001 0.00000 0.88567 D31 3.00944 0.00000 -0.00001 0.00002 0.00001 3.00945 D32 -1.15991 0.00000 -0.00000 0.00001 0.00001 -1.15989 D33 3.01984 -0.00000 -0.00002 0.00001 -0.00000 3.01984 D34 -1.13957 0.00000 -0.00001 0.00002 0.00000 -1.13957 D35 0.97427 0.00000 -0.00001 0.00001 0.00000 0.97427 D36 -1.16879 -0.00000 -0.00001 0.00001 -0.00000 -1.16879 D37 0.95499 0.00000 -0.00001 0.00001 0.00000 0.95499 D38 3.06883 0.00000 -0.00001 0.00001 0.00000 3.06883 D39 -1.01891 0.00000 0.00002 -0.00000 0.00001 -1.01890 D40 1.10530 0.00000 0.00002 -0.00000 0.00001 1.10532 D41 -3.11272 0.00000 0.00002 -0.00000 0.00002 -3.11269 D42 -3.13867 0.00000 0.00001 -0.00000 0.00001 -3.13866 D43 -1.01445 0.00000 0.00002 -0.00001 0.00001 -1.01444 D44 1.05071 0.00000 0.00002 -0.00000 0.00002 1.05073 D45 1.04331 -0.00000 0.00001 -0.00000 0.00001 1.04332 D46 -3.11566 -0.00000 0.00002 -0.00000 0.00001 -3.11565 D47 -1.05049 0.00000 0.00002 -0.00000 0.00002 -1.05047 D48 -0.03799 0.00000 -0.00001 0.00000 -0.00001 -0.03800 D49 3.13869 0.00000 -0.00001 0.00001 -0.00001 3.13868 D50 2.03994 0.00000 -0.00001 0.00000 -0.00001 2.03994 D51 -1.06656 0.00000 -0.00002 0.00001 -0.00001 -1.06657 D52 -2.13564 -0.00000 -0.00002 0.00000 -0.00002 -2.13566 D53 1.04104 -0.00000 -0.00002 0.00000 -0.00001 1.04102 D54 0.99648 0.00000 0.00000 0.00001 0.00001 0.99649 D55 3.09548 0.00000 0.00001 0.00001 0.00001 3.09550 D56 -1.08991 0.00000 0.00000 0.00001 0.00001 -1.08990 D57 -1.13173 -0.00000 0.00000 0.00001 0.00001 -1.13172 D58 0.96727 -0.00000 0.00000 0.00001 0.00001 0.96728 D59 3.06507 -0.00000 -0.00000 0.00001 0.00001 3.06507 D60 3.07718 0.00000 -0.00000 0.00001 0.00001 3.07719 D61 -1.10700 0.00000 -0.00000 0.00001 0.00001 -1.10699 D62 0.99080 -0.00000 -0.00000 0.00001 0.00001 0.99080 D63 2.36185 0.00000 -0.00001 -0.00000 -0.00001 2.36184 D64 -0.79162 0.00000 -0.00003 0.00001 -0.00001 -0.79164 D65 -1.78411 -0.00000 -0.00001 -0.00000 -0.00002 -1.78413 D66 1.34560 -0.00000 -0.00003 0.00001 -0.00002 1.34558 D67 0.30016 -0.00000 -0.00001 -0.00001 -0.00002 0.30014 D68 -2.85332 -0.00000 -0.00003 0.00001 -0.00002 -2.85334 D69 -0.01352 0.00000 0.00002 -0.00000 0.00001 -0.01351 D70 -3.14141 0.00000 0.00002 0.00000 0.00002 -3.14138 D71 3.10045 -0.00000 -0.00000 -0.00001 -0.00001 3.10044 D72 -0.02744 -0.00000 -0.00000 -0.00000 -0.00000 -0.02744 D73 2.87458 0.00000 0.00005 -0.00005 0.00000 2.87459 D74 -0.26742 0.00000 0.00005 -0.00006 -0.00000 -0.26743 D75 -0.28139 0.00000 0.00006 -0.00006 -0.00001 -0.28140 D76 2.85979 -0.00000 0.00005 -0.00006 -0.00001 2.85978 D77 3.12869 -0.00000 0.00000 -0.00001 -0.00000 3.12869 D78 -0.03514 -0.00000 0.00000 -0.00001 -0.00001 -0.03515 D79 -0.01249 0.00000 0.00000 -0.00000 0.00000 -0.01249 D80 3.10686 -0.00000 0.00000 -0.00001 -0.00000 3.10686 D81 -3.13191 0.00000 0.00000 0.00001 0.00001 -3.13189 D82 0.00364 -0.00000 -0.00001 0.00001 0.00000 0.00364 D83 0.00928 0.00000 0.00000 0.00001 0.00001 0.00929 D84 -3.13836 -0.00000 -0.00001 0.00001 -0.00000 -3.13836 D85 0.00648 -0.00000 -0.00001 -0.00000 -0.00001 0.00648 D86 3.13770 -0.00000 -0.00000 -0.00000 -0.00001 3.13770 D87 -3.11310 -0.00000 -0.00001 0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 -0.00000 0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00001 3.14127 D90 0.00287 0.00000 0.00000 0.00001 0.00001 0.00287 D91 0.00996 0.00000 -0.00000 0.00001 0.00000 0.00996 D92 -3.12844 0.00000 -0.00000 0.00001 0.00001 -3.12843 D93 3.13877 0.00000 0.00000 -0.00000 0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 -0.00000 0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 -0.00000 -0.00000 -0.00000 -0.00001 -0.00013 D98 -3.13561 0.00000 0.00000 -0.00000 0.00000 -3.13561 D99 3.13956 -0.00000 -0.00000 -0.00000 -0.00001 3.13955 D100 0.00407 0.00000 0.00001 -0.00000 0.00000 0.00408 D101 -3.10973 -0.00000 -0.00001 0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 -0.00000 0.00001 0.00000 0.01954 D103 -0.00143 -0.00000 -0.00000 -0.00000 -0.00001 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02518 -0.00000 0.00000 -0.00001 -0.00001 -0.02519 D106 3.10743 -0.00000 0.00000 -0.00001 -0.00000 3.10742 D107 -3.13268 -0.00000 0.00000 -0.00001 -0.00001 -3.13269 D108 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D110 0.00205 0.00000 0.00000 0.00001 0.00001 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14099 -0.00000 -0.00000 -0.00000 -0.00001 -3.14100 D114 -0.00159 -0.00000 -0.00001 -0.00000 -0.00001 -0.00159 D115 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13834 -0.00000 -0.00001 -0.00000 -0.00001 3.13833 D117 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 0.00001 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13379 0.00000 0.00000 0.00001 0.00001 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00001 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00001 -0.00786 D124 -3.14063 -0.00000 0.00000 -0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.362811D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932653 6.655189 2 9 0 -2.048455 10.786321 2.831784 3 9 0 2.369587 9.510064 -0.033304 4 8 0 1.063262 8.401865 4.432471 5 7 0 1.116159 11.122834 5.115049 6 7 0 2.082065 10.826795 6.007278 7 7 0 2.796592 12.409265 4.554797 8 7 0 -0.504008 7.371631 6.474173 9 7 0 3.790330 4.335394 11.992563 10 6 0 3.063911 11.625425 5.630478 11 6 0 1.562591 12.059150 4.254259 12 6 0 -0.124544 10.393504 5.118206 13 6 0 -0.076254 9.167878 4.167954 14 6 0 -1.366544 8.305737 4.350766 15 6 0 -1.345546 7.084254 3.427064 16 6 0 -1.491307 7.859257 5.778579 17 6 0 -2.204452 7.262023 8.025259 18 6 0 -0.879868 7.033828 7.754590 19 6 0 3.001852 4.797993 11.275761 20 6 0 0.115778 6.469315 8.673840 21 6 0 -0.119563 6.404967 10.053564 22 6 0 0.820880 5.856422 10.908802 23 6 0 2.028327 5.364745 10.395356 24 6 0 2.278105 5.434433 9.019404 25 6 0 1.328993 5.981825 8.171421 26 6 0 0.036606 9.654008 2.730894 27 6 0 1.163763 9.344268 1.971469 28 6 0 1.277957 9.821957 0.674980 29 6 0 0.301312 10.612546 0.089009 30 6 0 -0.827806 10.929822 0.836439 31 6 0 -0.939403 10.449645 2.130138 32 1 0 4.007946 11.647178 6.157350 33 1 0 0.960221 12.445485 3.443397 34 1 0 0.944310 8.018629 5.319622 35 1 0 -2.230676 8.930541 4.106711 36 1 0 -2.751813 7.052557 8.932895 37 1 0 -1.038879 6.806151 10.468498 38 1 0 0.634311 5.812749 11.976572 39 1 0 3.215029 5.056867 8.623787 40 1 0 1.516973 6.032227 7.104694 41 1 0 1.949473 8.739799 2.406813 42 1 0 0.429795 10.968732 -0.926752 43 1 0 -1.624431 11.544373 0.431901 44 1 0 -0.941872 11.060912 4.837149 45 1 0 -0.279908 10.058414 6.145531 46 1 0 -0.449790 6.490514 3.621304 47 1 0 -2.227586 6.459938 3.592029 48 1 0 -1.333192 7.398122 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422771 3.916800 5.538741 2.805777 0.000000 6 N 5.875161 5.210239 6.189109 3.065658 1.347844 7 N 7.611280 5.392328 5.444113 4.367912 2.189211 8 N 2.554530 5.226129 7.428169 2.772411 4.306238 9 N 9.348536 12.634308 13.168797 9.007112 10.026003 10 C 7.164597 5.888384 6.085661 3.978587 2.076536 11 C 6.596574 4.084505 5.052947 3.695514 1.347943 12 C 4.077570 3.013879 5.791305 2.418210 1.439193 13 C 4.024878 2.879980 4.873376 1.398300 2.478041 14 C 2.843208 2.987576 5.884653 2.433079 3.831968 15 C 3.720678 3.814937 5.626803 2.923918 5.021894 16 C 1.737434 4.190671 7.170052 2.938069 4.229668 17 C 1.715597 6.278312 9.534986 4.988519 5.865291 18 C 2.543125 6.299271 8.794430 4.084575 5.260349 19 C 8.189818 11.518090 12.267775 7.973495 9.028500 20 C 3.982412 7.579582 9.494217 4.756225 5.943146 21 C 4.703171 8.664352 10.843542 6.081395 6.940764 22 C 6.076481 9.888135 11.639471 6.962822 7.835168 23 C 6.764797 10.159787 11.227515 6.761024 7.865703 24 C 6.291201 9.254646 9.928276 5.596557 6.996571 25 C 4.975423 7.937384 8.991597 4.461720 5.984704 26 C 5.246047 2.374825 3.619987 2.348882 3.001180 27 C 6.417182 3.624639 2.345338 2.637188 3.612155 28 C 7.585797 4.080052 1.338132 4.022623 4.629544 29 C 7.818348 3.615856 2.346953 4.932884 5.117172 30 C 6.893053 2.343497 3.604925 4.785202 4.703484 31 C 5.569075 1.354863 4.063583 3.674889 3.686219 32 H 7.937948 6.962790 6.750975 4.709398 3.118294 33 H 6.803106 3.489846 4.763450 4.164103 2.137322 34 H 4.155320 4.775573 5.736690 0.973682 3.115682 35 H 2.840153 2.258886 6.215947 3.351962 4.126039 36 H 2.453375 7.187438 10.614179 6.052209 6.790015 37 H 4.428950 8.670663 11.367349 6.587785 7.206757 38 H 6.778183 10.749921 12.685364 7.987552 8.689630 39 H 7.116375 9.699392 9.771947 5.778082 7.315220 40 H 4.911493 7.319252 7.985820 3.600252 5.480294 41 H 6.564641 4.511350 2.593063 2.236708 3.702406 42 H 8.854140 4.505729 2.586262 5.975898 6.082615 43 H 7.323762 2.552230 4.506329 5.753574 5.442463 44 H 4.157454 2.306820 6.090337 3.354826 2.077632 45 H 3.481520 3.826033 6.745258 2.735477 2.035653 46 H 4.211270 4.651132 5.515680 2.569160 5.112911 47 H 3.483171 4.396323 6.601538 3.912429 5.936566 48 H 4.615692 3.492190 4.898574 3.310917 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321054 0.000000 9 N 8.993336 11.022490 7.623169 0.000000 10 C 1.320533 1.357555 5.615748 9.703008 0.000000 11 C 2.204910 1.317445 5.583161 11.157983 2.082320 12 C 2.418122 3.593572 3.333820 9.964121 3.456341 13 C 3.285339 4.348503 2.954340 9.976367 4.247251 14 C 4.581776 5.849126 2.474951 10.037631 5.682158 15 C 5.693210 6.839944 3.174216 10.358631 6.702282 16 C 4.650546 6.370738 1.302456 8.884082 5.912357 17 C 5.929088 7.971741 2.304212 7.761577 7.247752 18 C 5.119839 7.256057 1.376535 6.859498 6.414671 19 C 8.059117 10.156030 6.478418 1.161681 8.859282 20 C 5.473981 7.709493 2.456998 5.391649 6.673755 21 C 6.385308 8.648237 3.727503 4.830126 7.546613 22 C 7.093669 9.338982 4.870023 3.507948 8.134697 23 C 7.006576 9.183008 5.080944 2.591387 7.935528 24 C 6.179717 8.297580 4.239232 3.512034 7.101457 25 C 5.359512 7.519695 2.858689 4.834257 6.427795 26 C 4.036585 4.305297 4.417425 11.320628 4.632347 27 C 4.396467 4.328270 5.191060 11.506955 4.711963 28 C 5.485407 4.904426 6.542946 12.825837 5.567683 29 C 6.184084 5.421981 7.205719 13.902176 6.274214 30 C 5.934268 5.399185 6.674550 13.757644 6.213867 31 C 4.929880 4.865875 5.341758 12.530837 5.446224 32 H 2.098706 2.148565 6.224018 9.357310 1.081327 33 H 3.232983 2.146807 6.088807 12.119049 3.143459 34 H 3.106953 4.826344 1.961942 8.135981 4.195035 35 H 5.080125 6.129904 3.319106 10.934101 6.133263 36 H 6.794886 8.868306 3.346602 7.716488 8.101834 37 H 6.768187 9.004309 4.069457 5.634597 7.966475 38 H 7.929005 10.162295 5.831147 3.484722 8.942207 39 H 6.435976 8.413651 4.879570 3.492871 7.220020 40 H 4.950913 6.986131 2.505179 5.651430 5.987503 41 H 4.163710 4.335484 4.943164 10.708601 4.467754 42 H 7.129580 6.142006 8.281595 14.906477 7.096977 43 H 6.733339 6.106697 7.428067 14.660761 7.000880 44 H 3.250877 3.984205 4.059849 10.900747 4.122419 45 H 2.487657 4.185903 2.716069 9.138248 3.728529 46 H 5.559361 6.814838 2.986331 9.628144 6.538363 47 H 6.593630 7.846258 3.479749 10.549785 7.670558 48 H 6.047746 6.848021 4.177151 11.314931 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549807 1.531563 0.000000 16 C 5.411927 2.954072 2.511769 1.501186 2.480221 17 C 7.171017 4.752173 4.800033 3.910668 4.681102 18 C 6.593314 4.336871 4.250168 3.666146 4.352801 19 C 10.202811 8.888170 8.893343 8.907452 9.258990 20 C 7.271329 5.300900 5.255676 4.925311 5.481083 21 C 8.272326 6.345566 6.501997 6.139202 6.773107 22 C 9.127263 7.416868 7.563705 7.334290 7.885264 23 C 9.096430 7.600762 7.594316 7.530714 7.930752 24 C 8.191791 6.751625 6.558825 6.582100 6.864913 25 C 7.234128 5.558579 5.305978 5.221484 5.556747 26 C 3.230167 2.504413 1.521249 2.531927 2.999773 27 C 3.569423 3.558453 2.528498 3.625198 3.677371 28 C 4.230519 4.694245 3.802969 4.775324 4.685270 29 C 4.586153 5.051946 4.343663 5.125006 5.128703 30 C 4.320981 4.372156 3.842951 4.418887 4.665596 31 C 3.655458 3.097692 2.557468 3.116084 3.629439 32 H 3.125898 4.441733 5.175452 6.581346 7.545503 33 H 1.081481 2.862225 3.513114 4.834736 5.836063 34 H 4.224107 2.612096 1.920590 2.522134 3.114205 35 H 4.919232 2.756660 2.168321 1.093923 2.157348 36 H 8.097511 5.711069 5.859852 4.948265 5.682672 37 H 8.542740 6.506207 6.797151 6.307358 7.053593 38 H 9.975638 8.282292 8.528559 8.268696 8.867393 39 H 8.417558 7.205659 6.898362 7.057242 7.205211 40 H 6.667148 5.065713 4.582044 4.589950 4.777629 41 H 3.818485 3.793144 2.718168 3.868247 3.826081 42 H 5.414343 6.097516 5.427263 6.178234 6.098911 43 H 5.003251 5.053278 4.690700 5.090459 5.379725 44 H 2.758364 1.091994 2.186480 2.829825 4.238527 45 H 3.312802 1.091704 2.178380 2.733832 4.167886 46 H 5.954832 4.192831 2.758013 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798510 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613834 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401130 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265880 6.742933 27 C 4.873268 7.233878 6.554316 10.517463 7.367863 28 C 6.129253 8.526842 7.908904 11.857005 8.750579 29 C 6.570030 8.971562 8.541870 12.893617 9.534155 30 C 5.856053 8.187004 7.939918 12.698230 9.067046 31 C 4.508417 6.820097 6.580715 11.450636 7.731524 32 H 6.688318 7.830234 6.908321 8.609395 6.949242 33 H 5.700575 7.607687 7.159494 11.135453 7.986565 34 H 2.483601 4.219908 3.197894 7.076832 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491325 1.080408 2.211997 6.608838 2.937747 37 H 4.827946 2.745141 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669478 3.407051 39 H 6.172374 5.881473 4.629477 2.673093 3.406299 40 H 3.761166 4.026021 2.677764 4.596302 2.148630 41 H 4.897257 7.141838 6.286034 9.762354 6.913259 42 H 7.636814 10.040789 9.621039 13.913835 10.607296 43 H 6.494980 8.736935 8.632564 13.583277 9.834332 44 H 3.382125 5.117589 4.973199 9.809833 6.076313 45 H 2.537407 3.880342 3.478095 8.047436 4.408009 46 H 2.758994 4.803008 4.190968 8.565580 5.084136 47 H 2.698369 4.505263 4.412777 9.441864 5.596091 48 H 3.433132 5.713487 5.405731 10.231504 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050687 9.006037 7.897752 6.689882 27 C 8.695211 9.599926 9.356600 8.136459 7.054979 28 C 10.079024 10.984786 10.719865 9.480511 8.422936 29 C 10.824658 11.830410 11.693708 10.510591 9.371504 30 C 10.292295 11.397810 11.423681 10.334743 9.106944 31 C 8.933769 10.062864 10.147781 9.108606 7.848830 32 H 7.726422 8.140427 7.832532 7.055629 6.582514 33 H 9.019318 9.958285 9.980354 9.054475 8.016802 34 H 5.113310 5.994106 5.829346 4.705897 3.525522 35 H 6.797087 8.064158 8.390535 7.529039 6.155326 36 H 2.933260 4.254302 5.276101 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258641 9.048282 8.672602 7.399987 6.420445 42 H 11.903659 12.898411 12.733818 11.531294 10.414151 43 H 11.011563 12.169543 12.280101 11.238610 9.978217 44 H 7.040242 8.188955 8.494826 7.714711 6.486241 45 H 5.352206 6.446490 6.739399 6.015295 4.828185 46 H 6.441300 7.424575 7.300426 6.139724 4.911863 47 H 6.796927 7.949373 8.099228 7.128065 5.817961 48 H 7.831939 8.930473 8.926177 7.808722 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560069 6.390669 7.185705 7.225731 33 H 3.025404 3.438830 3.827270 3.878885 3.505782 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031458 4.988177 5.038059 4.081648 36 H 7.280635 8.309340 9.596967 10.010465 9.180827 37 H 8.314894 9.137460 10.505989 11.136361 10.479779 38 H 10.029710 10.623279 12.008914 12.824317 12.346044 39 H 8.121715 8.175747 9.467938 10.592344 10.558357 40 H 5.868467 6.119181 7.467289 8.466227 8.293097 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877121 4.928628 4.004483 45 H 3.453038 4.474035 5.692960 6.109529 5.407958 46 H 3.322214 3.670071 4.771210 5.480183 5.254125 47 H 4.008766 4.737808 5.665790 5.992548 5.434384 48 H 2.662392 3.192077 3.949806 4.272450 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052310 4.158300 0.000000 34 H 4.430691 4.822242 4.808069 0.000000 35 H 2.807473 7.106732 4.793396 3.518988 0.000000 36 H 7.816811 8.631832 8.543855 5.258361 5.204849 37 H 9.100175 8.215350 9.227705 5.649253 6.812176 38 H 10.996802 8.904231 10.812700 7.019757 8.936638 39 H 9.407913 7.081258 9.301197 4.984546 8.066290 40 H 7.091796 6.215310 7.405738 2.731340 5.606514 41 H 3.368342 5.172686 3.973064 3.164632 4.516601 42 H 3.389504 7.965422 4.643313 6.927122 6.047155 43 H 2.133472 8.032123 4.069586 6.551268 4.550152 44 H 2.775169 5.156290 2.734510 3.611918 2.594810 45 H 4.087955 4.572745 3.812815 2.518245 3.038812 46 H 4.258875 7.272835 6.122211 2.676366 3.059560 47 H 4.440079 8.507066 6.783139 3.933829 2.523645 48 H 3.086974 7.800566 5.644992 3.769887 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812491 10.093442 7.335965 5.439493 42 H 11.075725 12.220303 13.896826 11.572401 9.489740 43 H 9.680614 11.114265 13.085597 11.515862 9.207515 44 H 6.009819 7.058646 8.999941 8.225995 6.039483 45 H 4.786950 5.462719 7.270661 6.585728 4.512091 46 H 5.816201 6.879732 8.452524 6.364831 4.026437 47 H 5.399153 6.987038 8.883123 7.543821 5.152035 48 H 6.713365 8.115237 9.923417 8.071539 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925583 4.483953 0.000000 45 H 4.548285 7.165860 6.054864 1.776249 0.000000 46 H 3.505814 6.443052 6.090448 4.754889 4.373842 47 H 4.904113 6.914498 6.016783 4.936836 4.823157 48 H 3.546363 5.176247 4.590448 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084615755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710461885 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000000 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000042 0.000014 -0.000019 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000828 -0.000000529 2 9 -0.000000089 -0.000000263 -0.000000207 3 9 0.000000725 0.000000860 0.000000455 4 8 0.000000091 0.000000355 0.000000086 5 7 -0.000000541 0.000000063 0.000000655 6 7 -0.000000732 0.000000528 0.000000273 7 7 -0.000000330 0.000000831 0.000000837 8 7 0.000000247 -0.000000289 -0.000000345 9 7 -0.000000276 0.000000398 0.000000245 10 6 -0.000000715 0.000000520 0.000000693 11 6 -0.000000665 0.000000161 0.000000508 12 6 -0.000000220 -0.000000048 0.000000019 13 6 0.000000038 -0.000000089 -0.000000097 14 6 0.000000200 -0.000000364 -0.000000229 15 6 0.000000745 -0.000000128 -0.000000292 16 6 0.000000055 -0.000000427 -0.000000346 17 6 -0.000000233 -0.000000746 -0.000000719 18 6 -0.000000184 -0.000000434 -0.000000187 19 6 -0.000000189 0.000000091 0.000000222 20 6 -0.000000133 -0.000000244 -0.000000384 21 6 -0.000000420 -0.000000412 -0.000000067 22 6 -0.000000126 -0.000000424 -0.000000136 23 6 -0.000000145 0.000000077 0.000000030 24 6 0.000000060 0.000000202 0.000000384 25 6 0.000000170 -0.000000041 -0.000000080 26 6 0.000000139 0.000000146 0.000000053 27 6 0.000000404 0.000000474 0.000000152 28 6 0.000000572 0.000000543 0.000000283 29 6 0.000000511 0.000000341 0.000000164 30 6 0.000000277 0.000000066 -0.000000009 31 6 0.000000310 -0.000000100 -0.000000137 32 1 -0.000000873 0.000000780 0.000000803 33 1 -0.000000571 0.000000383 0.000000248 34 1 0.000000148 0.000000069 0.000000142 35 1 0.000000235 -0.000000576 -0.000000405 36 1 -0.000000301 -0.000000938 -0.000000656 37 1 -0.000000599 -0.000000637 -0.000000363 38 1 -0.000000588 -0.000000379 -0.000000150 39 1 0.000000205 0.000000435 0.000000238 40 1 0.000000241 0.000000185 -0.000000040 41 1 0.000000502 0.000000576 0.000000295 42 1 0.000000577 0.000000496 0.000000192 43 1 0.000000197 -0.000000064 -0.000000146 44 1 -0.000000536 -0.000000223 -0.000000110 45 1 -0.000000491 -0.000000230 -0.000000026 46 1 0.000000754 -0.000000060 -0.000000316 47 1 0.000000773 -0.000000485 -0.000000610 48 1 0.000000788 -0.000000151 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000938 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000059 Search for a local minimum. Step number 206 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 157 158 159 160 161 162 163 164 165 166 167 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= -4.92D-10 DEPred=-4.36D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00010 0.00195 0.00288 0.00383 0.00459 Eigenvalues --- 0.00567 0.00759 0.01174 0.01349 0.01503 Eigenvalues --- 0.01603 0.01756 0.01813 0.01910 0.01951 Eigenvalues --- 0.01999 0.02043 0.02079 0.02139 0.02169 Eigenvalues --- 0.02182 0.02191 0.02212 0.02246 0.02271 Eigenvalues --- 0.02300 0.02339 0.02429 0.02498 0.02604 Eigenvalues --- 0.02794 0.03465 0.03706 0.04265 0.04335 Eigenvalues --- 0.04732 0.04788 0.05065 0.05245 0.05541 Eigenvalues --- 0.05639 0.05650 0.05925 0.06395 0.06846 Eigenvalues --- 0.07364 0.07933 0.08317 0.09255 0.10868 Eigenvalues --- 0.11354 0.12197 0.13211 0.13586 0.14077 Eigenvalues --- 0.14325 0.14637 0.15061 0.15064 0.15387 Eigenvalues --- 0.15496 0.15676 0.15892 0.16221 0.16878 Eigenvalues --- 0.17588 0.18497 0.19239 0.19595 0.19846 Eigenvalues --- 0.20622 0.21173 0.21487 0.22156 0.22311 Eigenvalues --- 0.22500 0.22816 0.22996 0.23359 0.23834 Eigenvalues --- 0.24251 0.24876 0.25398 0.25839 0.26610 Eigenvalues --- 0.27192 0.28016 0.28711 0.29271 0.30839 Eigenvalues --- 0.31010 0.31623 0.32560 0.33405 0.33755 Eigenvalues --- 0.33979 0.34472 0.34494 0.34687 0.35067 Eigenvalues --- 0.35292 0.35436 0.35586 0.35738 0.35914 Eigenvalues --- 0.36038 0.36367 0.36537 0.36910 0.37294 Eigenvalues --- 0.37529 0.38367 0.39082 0.39597 0.41266 Eigenvalues --- 0.42900 0.43541 0.44253 0.45047 0.45547 Eigenvalues --- 0.45785 0.46229 0.47097 0.47560 0.47576 Eigenvalues --- 0.48291 0.48543 0.48883 0.50559 0.51160 Eigenvalues --- 0.52425 0.53489 0.53940 0.55013 0.56552 Eigenvalues --- 0.58339 0.64241 1.26617 Eigenvalue 1 is 9.52D-05 Eigenvector: D65 D63 D67 D66 D64 1 -0.37974 -0.36988 -0.36223 -0.31227 -0.30241 D68 D73 D75 D74 D76 1 -0.29476 -0.16699 -0.15353 -0.14466 -0.13121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.49982117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.02983. Iteration 1 RMS(Cart)= 0.00008955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00001 0.00001 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46128 R14 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06536 0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 -0.00000 -0.00001 -0.00001 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 0.00000 1.78417 A8 1.96240 -0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 -0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 -0.00000 0.00001 0.00001 1.92635 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 -0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 -0.00000 0.00000 0.00000 1.88711 A30 1.91513 -0.00000 -0.00000 -0.00000 -0.00000 1.91512 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89274 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 -0.00000 -0.00000 0.00001 0.00001 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11159 A44 2.24339 0.00000 -0.00000 0.00000 0.00000 2.24340 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00001 0.00001 2.08478 A47 2.20883 0.00000 0.00000 -0.00001 -0.00001 2.20883 A48 2.11808 0.00000 -0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 -0.00000 0.00000 0.00000 2.09636 A53 2.07784 0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 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0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 -0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 0.00000 -0.00000 -0.00001 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-2.127985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989632 7.932545 6.655168 2 9 0 -2.048454 10.786348 2.831788 3 9 0 2.369582 9.510051 -0.033291 4 8 0 1.063226 8.401834 4.432464 5 7 0 1.116202 11.122790 5.115048 6 7 0 2.082094 10.826732 6.007286 7 7 0 2.796681 12.409153 4.554783 8 7 0 -0.504020 7.371660 6.474178 9 7 0 3.790392 4.335543 11.992580 10 6 0 3.063969 11.625322 5.630478 11 6 0 1.562669 12.059079 4.254247 12 6 0 -0.124524 10.393499 5.118211 13 6 0 -0.076274 9.167874 4.167956 14 6 0 -1.366581 8.305763 4.350775 15 6 0 -1.345637 7.084297 3.427050 16 6 0 -1.491330 7.859253 5.778580 17 6 0 -2.204481 7.261922 8.025233 18 6 0 -0.879881 7.033807 7.754579 19 6 0 3.001893 4.798107 11.275777 20 6 0 0.115777 6.469324 8.673835 21 6 0 -0.119617 6.404868 10.053545 22 6 0 0.820838 5.856356 10.908790 23 6 0 2.028351 5.364817 10.395366 24 6 0 2.278179 5.434608 9.019427 25 6 0 1.329055 5.981970 8.171438 26 6 0 0.036595 9.654009 2.730900 27 6 0 1.163750 9.344259 1.971475 28 6 0 1.277954 9.821952 0.674989 29 6 0 0.301318 10.612552 0.089017 30 6 0 -0.827798 10.929840 0.836446 31 6 0 -0.939402 10.449664 2.130146 32 1 0 4.008003 11.647049 6.157352 33 1 0 0.960316 12.445422 3.443377 34 1 0 0.944276 8.018617 5.319623 35 1 0 -2.230703 8.930593 4.106753 36 1 0 -2.751844 7.052411 8.932857 37 1 0 -1.038988 6.805939 10.468465 38 1 0 0.634228 5.812603 11.976549 39 1 0 3.215152 5.057148 8.623825 40 1 0 1.517077 6.032451 7.104723 41 1 0 1.949449 8.739778 2.406819 42 1 0 0.429805 10.968736 -0.926744 43 1 0 -1.624417 11.544399 0.431908 44 1 0 -0.941833 11.060933 4.837157 45 1 0 -0.279895 10.058417 6.145536 46 1 0 -0.449903 6.490518 3.621271 47 1 0 -2.227699 6.460012 3.592008 48 1 0 -1.333277 7.398183 2.380225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862946 0.000000 3 F 8.714653 5.418178 0.000000 4 O 4.646107 4.234456 4.783061 0.000000 5 N 5.422869 3.916824 5.538708 2.805767 0.000000 6 N 5.875243 5.210263 6.189092 3.065662 1.347845 7 N 7.611377 5.392359 5.444045 4.367887 2.189209 8 N 2.554529 5.226124 7.428152 2.772384 4.306197 9 N 9.348536 12.634283 13.168744 9.007082 10.025890 10 C 7.164683 5.888413 6.085624 3.978578 2.076536 11 C 6.596678 4.084537 5.052884 3.695490 1.347942 12 C 4.077668 3.013895 5.791288 2.418208 1.439193 13 C 4.024912 2.879982 4.873374 1.398299 2.478039 14 C 2.843205 2.987570 5.884663 2.433077 3.831966 15 C 3.720618 3.814901 5.626819 2.923933 5.021894 16 C 1.737437 4.190687 7.170050 2.938057 4.229678 17 C 1.715598 6.278359 9.534985 4.988517 5.865357 18 C 2.543125 6.299285 8.794413 4.084558 5.260348 19 C 8.189817 11.518072 12.267732 7.973469 9.028401 20 C 3.982411 7.579584 9.494193 4.756205 5.943110 21 C 4.703164 8.664384 10.843548 6.081410 6.940807 22 C 6.076475 9.888155 11.639468 6.962830 7.835178 23 C 6.764796 10.159776 11.227479 6.761001 7.865623 24 C 6.291203 9.254606 9.928207 5.596496 6.996412 25 C 4.975427 7.937346 8.991530 4.461651 5.984551 26 C 5.246082 2.374826 3.619986 2.348879 3.001172 27 C 6.417203 3.624639 2.345337 2.637183 3.612130 28 C 7.585821 4.080052 1.338131 4.022618 4.629521 29 C 7.818384 3.615857 2.346952 4.932880 5.117164 30 C 6.893101 2.343498 3.604925 4.785199 4.703488 31 C 5.569126 1.354864 4.063582 3.674887 3.686224 32 H 7.938026 6.962819 6.750944 4.709392 3.118295 33 H 6.803216 3.489880 4.763366 4.164071 2.137320 34 H 4.155324 4.775571 5.736685 0.973681 3.115654 35 H 2.840157 2.258888 6.215976 3.351961 4.126034 36 H 2.453374 7.187495 10.614179 6.052210 6.790098 37 H 4.428937 8.670727 11.367385 6.587829 7.206880 38 H 6.778172 10.749957 12.685379 7.987577 8.689683 39 H 7.116380 9.699328 9.771847 5.777994 7.314993 40 H 4.911505 7.319188 7.985719 3.600129 5.480061 41 H 6.564649 4.511350 2.593062 2.236701 3.702371 42 H 8.854174 4.505729 2.586263 5.975894 6.082608 43 H 7.323815 2.552229 4.506330 5.753571 5.442475 44 H 4.157579 2.306840 6.090317 3.354824 2.077632 45 H 3.481627 3.826043 6.745245 2.735481 2.035653 46 H 4.211200 4.651108 5.515695 2.569187 5.112925 47 H 3.483080 4.396277 6.601555 3.912445 5.936567 48 H 4.615647 3.492141 4.898593 3.310926 5.229905 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340909 6.321000 0.000000 9 N 8.993196 11.022317 7.623172 0.000000 10 C 1.320533 1.357554 5.615693 9.702830 0.000000 11 C 2.204910 1.317444 5.583117 11.157848 2.082320 12 C 2.418121 3.593571 3.333793 9.964053 3.456341 13 C 3.285346 4.348494 2.954320 9.976335 4.247251 14 C 4.581776 5.849118 2.474954 10.037639 5.682155 15 C 5.693222 6.839933 3.174254 10.358705 6.702285 16 C 4.650548 6.370739 1.302453 8.884082 5.912357 17 C 5.929141 7.971802 2.304210 7.761575 7.247805 18 C 5.119825 7.256042 1.376533 6.859499 6.414653 19 C 8.058992 10.155880 6.478422 1.161681 8.859126 20 C 5.473928 7.709436 2.457000 5.391650 6.673693 21 C 6.385345 8.648273 3.727509 4.830128 7.546647 22 C 7.093669 9.338978 4.870029 3.507952 8.134690 23 C 7.006472 9.182887 5.080949 2.591387 7.935401 24 C 6.179518 8.297359 4.239233 3.512033 7.101224 25 C 5.359322 7.519495 2.858687 4.834256 6.427583 26 C 4.036589 4.305281 4.417410 11.320592 4.632345 27 C 4.396458 4.328224 5.191044 11.506913 4.711940 28 C 5.485399 4.904380 6.542931 12.825790 5.567662 29 C 6.184088 5.421963 7.205708 13.902133 6.274211 30 C 5.934281 5.399190 6.674541 13.757608 6.213879 31 C 4.929892 4.865879 5.341748 12.530803 5.446235 32 H 2.098706 2.148565 6.223960 9.357103 1.081327 33 H 3.232982 2.146806 6.088768 12.118925 3.143458 34 H 3.106931 4.826302 1.961915 8.135956 4.195003 35 H 5.080117 6.129903 3.319097 10.934091 6.133258 36 H 6.794956 8.868391 3.346601 7.716485 8.101908 37 H 6.768312 9.004443 4.069467 5.634598 7.966607 38 H 7.929055 10.162347 5.831154 3.484729 8.942258 39 H 6.435697 8.413335 4.879569 3.492868 7.219688 40 H 4.950631 6.985837 2.505175 5.651425 5.987193 41 H 4.163692 4.335420 4.943143 10.708556 4.467716 42 H 7.129585 6.141990 8.281583 14.906432 7.096976 43 H 6.733357 6.106718 7.428059 14.660726 7.000902 44 H 3.250874 3.984208 4.059834 10.900684 4.122419 45 H 2.487653 4.185903 2.716044 9.138186 3.728526 46 H 5.559391 6.814837 2.986372 9.628231 6.538381 47 H 6.593643 7.846249 3.479809 10.549900 7.670563 48 H 6.047750 6.847999 4.177179 11.314996 6.911485 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324553 1.551602 0.000000 14 C 4.762059 2.547608 1.562546 0.000000 15 C 5.821595 3.911773 2.549808 1.531564 0.000000 16 C 5.411936 2.954091 2.511769 1.501187 2.480218 17 C 7.171086 4.752239 4.800052 3.910667 4.681074 18 C 6.593310 4.336880 4.250163 3.666146 4.352814 19 C 10.202694 8.888111 8.893317 8.907461 9.259061 20 C 7.271287 5.300882 5.255663 4.925316 5.481120 21 C 8.272367 6.345607 6.502018 6.139210 6.773122 22 C 9.127268 7.416884 7.563716 7.334300 7.885296 23 C 9.096337 7.600716 7.594295 7.530724 7.930816 24 C 8.191612 6.751523 6.558772 6.582105 6.864998 25 C 7.233962 5.558477 5.305920 5.221487 5.556826 26 C 3.230147 2.504408 1.521249 2.531930 2.999769 27 C 3.569374 3.558441 2.528498 3.625206 3.677384 28 C 4.230471 4.694234 3.802968 4.775332 4.685277 29 C 4.586130 5.051942 4.343664 5.125012 5.128694 30 C 4.320981 4.372159 3.842952 4.418889 4.665575 31 C 3.655459 3.097695 2.557469 3.116085 3.629419 32 H 3.125898 4.441732 5.175454 6.581342 7.545510 33 H 1.081480 2.862226 3.513098 4.834728 5.836039 34 H 4.224070 2.612080 1.920585 2.522137 3.114240 35 H 4.919233 2.756652 2.168321 1.093923 2.157348 36 H 8.097601 5.711147 5.859875 4.948264 5.682636 37 H 8.542869 6.506308 6.797202 6.307370 7.053584 38 H 9.975692 8.282338 8.528586 8.268707 8.867413 39 H 8.417301 7.205512 6.898283 7.057247 7.205318 40 H 6.666899 5.065553 4.581947 4.589952 4.777739 41 H 3.818422 3.793126 2.718166 3.868254 3.826105 42 H 5.414323 6.097512 5.427264 6.178239 6.098900 43 H 5.003267 5.053284 4.690701 5.090458 5.379693 44 H 2.758371 1.091995 2.186480 2.829831 4.238526 45 H 3.312804 1.091704 2.178382 2.733834 4.167897 46 H 5.954829 4.192847 2.758024 2.160461 1.092079 47 H 6.793748 4.714336 3.506118 2.173488 1.093150 48 H 5.798484 4.234332 2.812089 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227061 1.371078 0.000000 19 C 7.731677 6.613830 5.697838 0.000000 20 C 3.591266 2.536235 1.467994 4.229981 0.000000 21 C 4.719338 3.032367 2.501761 3.717440 1.401130 22 C 5.973003 4.409430 3.771986 2.451851 2.422368 23 C 6.318629 5.208973 4.268149 1.429709 2.800276 24 C 5.530930 4.941835 3.759071 2.453571 2.421994 25 C 4.147834 3.761054 2.481840 3.719791 1.400700 26 C 3.852800 6.226915 5.739577 10.265851 6.742920 27 C 4.873268 7.233885 6.554304 10.517428 7.367844 28 C 6.129254 8.526851 7.908893 11.856967 8.750560 29 C 6.570036 8.971581 8.541866 12.893582 9.534141 30 C 5.856063 8.187035 7.939922 12.698201 9.067039 31 C 4.508429 6.820130 6.580719 11.450610 7.731518 32 H 6.688313 7.830279 6.908296 8.609212 6.949169 33 H 5.700587 7.607760 7.159495 11.135347 7.986531 34 H 2.483589 4.219903 3.197876 7.076811 3.786483 35 H 2.118832 4.259065 4.327719 9.790424 5.694036 36 H 3.491325 1.080408 2.211998 6.608832 2.937743 37 H 4.827950 2.745119 2.728079 4.583870 2.160437 38 H 6.864517 5.076583 4.648537 2.669480 3.407051 39 H 6.172372 5.881476 4.629477 2.673094 3.406299 40 H 3.761166 4.026031 2.677766 4.596300 2.148630 41 H 4.897250 7.141832 6.286014 9.762316 6.913233 42 H 7.636820 10.040808 9.621035 13.913799 10.607282 43 H 6.494992 8.736971 8.632571 13.583250 9.834328 44 H 3.382157 5.117675 4.973222 9.809780 6.076307 45 H 2.537430 3.880422 3.478112 8.047382 4.407997 46 H 2.758984 4.802967 4.190976 8.565665 5.084176 47 H 2.698372 4.505228 4.412805 9.441973 5.596153 48 H 3.433131 5.713465 5.405739 10.231566 6.524727 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785719 2.423098 1.400176 0.000000 25 C 2.412430 2.786963 2.411587 1.385470 0.000000 26 C 8.012643 9.050696 9.006015 7.897697 6.689826 27 C 8.695223 9.599930 9.356571 8.136396 7.054917 28 C 10.079036 10.984788 10.719835 9.480447 8.422874 29 C 10.824676 11.830417 11.693681 10.510533 9.371449 30 C 10.292318 11.397822 11.423661 10.334692 9.106895 31 C 8.933794 10.062878 10.147762 9.108556 7.848782 32 H 7.726450 8.140412 7.832383 7.055366 6.582281 33 H 9.019361 9.958294 9.980271 9.054314 8.016653 34 H 5.113323 5.994114 5.829326 4.705842 3.525455 35 H 6.797081 8.064152 8.390528 7.529030 6.155316 36 H 2.933236 4.254282 5.276095 5.284497 4.287113 37 H 1.085477 2.134138 3.389800 3.870898 3.400424 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870547 3.404782 2.154417 1.084849 2.148793 40 H 3.393083 3.871264 3.396390 2.145410 1.084334 41 H 8.258647 9.048281 8.672569 7.399918 6.420375 42 H 11.903676 12.898418 12.733791 11.531234 10.414096 43 H 11.011589 12.169558 12.280083 11.238562 9.978172 44 H 7.040290 8.188978 8.494788 7.714622 6.486156 45 H 5.352256 6.446512 6.739357 6.015197 4.828086 46 H 6.441318 7.424613 7.300500 6.139826 4.911958 47 H 6.796948 7.949419 8.099326 7.128202 5.818092 48 H 7.831953 8.930502 8.926231 7.808793 6.529304 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386401 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381247 2.725466 2.394185 1.384444 32 H 5.611138 5.560052 6.390653 7.185707 7.225746 33 H 3.025371 3.438763 3.827200 3.878843 3.505771 34 H 3.193725 3.607712 4.993593 5.873766 5.631549 35 H 2.748990 4.031482 4.988206 5.038087 4.081672 36 H 7.280658 8.309349 9.596979 10.010489 9.180865 37 H 8.314944 9.137503 10.506032 11.136411 10.479836 38 H 10.029736 10.623300 12.008935 12.824343 12.346074 39 H 8.121633 8.175655 9.467844 10.592256 10.558278 40 H 5.868376 6.119081 7.467193 8.466140 8.293019 41 H 2.144728 1.082703 2.149707 3.405265 3.869826 42 H 3.906594 3.402539 2.144766 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166649 1.084405 44 H 2.715341 3.948744 4.877106 4.928620 4.004482 45 H 3.453035 4.474027 5.692951 6.109525 5.407959 46 H 3.322216 3.670087 4.771217 5.480175 5.254107 47 H 4.008760 4.737820 5.665796 5.992534 5.434355 48 H 2.662381 3.192089 3.949811 4.272435 3.887334 31 32 33 34 35 31 C 0.000000 32 H 6.490681 0.000000 33 H 3.052303 4.158300 0.000000 34 H 4.430687 4.822212 4.808030 0.000000 35 H 2.807492 7.106726 4.793401 3.518983 0.000000 36 H 7.816850 8.631898 8.543950 5.258357 5.204847 37 H 9.100231 8.215483 9.227830 5.649292 6.812174 38 H 10.996832 8.904279 10.812754 7.019779 8.936632 39 H 9.407838 7.080883 9.300963 4.984469 8.066279 40 H 7.091718 6.214977 7.405514 2.731216 5.606506 41 H 3.368340 5.172655 3.972988 3.164628 4.516621 42 H 3.389504 7.965427 4.643274 6.927119 6.047183 43 H 2.133472 8.032147 4.069598 6.551265 4.550170 44 H 2.775170 5.156289 2.734520 3.611906 2.594808 45 H 4.087956 4.572742 3.812818 2.518235 3.038795 46 H 4.258861 7.272857 6.122193 2.676420 3.059561 47 H 4.440053 8.507075 6.783116 3.933869 2.523637 48 H 3.086942 7.800566 5.644952 3.769913 2.476803 36 37 38 39 40 36 H 0.000000 37 H 2.313594 0.000000 38 H 4.718758 2.461846 0.000000 39 H 6.299335 4.955671 4.297981 0.000000 40 H 4.754585 4.294940 4.956052 2.478376 0.000000 41 H 8.218183 8.812526 10.093458 7.335866 5.439381 42 H 11.075749 12.220352 13.896851 11.572311 9.489654 43 H 9.680660 11.114324 13.085630 11.515787 9.207443 44 H 6.009921 7.058757 8.999993 8.225863 6.039348 45 H 4.787041 5.462833 7.270713 6.585587 4.511934 46 H 5.816150 6.879722 8.452549 6.364960 4.026571 47 H 5.399104 6.987013 8.883147 7.543993 5.152215 48 H 6.713336 8.115232 9.923436 8.071629 5.684243 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953654 2.529259 0.000000 44 H 4.433262 5.925575 4.483957 0.000000 45 H 4.548273 7.165856 6.054868 1.776248 0.000000 46 H 3.505846 6.443040 6.090421 4.754900 4.373868 47 H 4.904139 6.914481 6.016741 4.936834 4.823169 48 H 3.546390 5.176229 4.590404 4.427808 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773246 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340532 0.0735371 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5104799902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4730645472 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000052 -0.000037 0.000038 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000887 -0.000000827 -0.000000311 2 9 0.000000748 -0.000000289 -0.000000195 3 9 0.000001023 0.000000703 0.000000194 4 8 0.000000404 -0.000000034 -0.000000334 5 7 -0.000000332 -0.000000124 0.000002099 6 7 -0.000000959 0.000000208 -0.000000187 7 7 0.000000298 0.000002064 0.000000608 8 7 0.000002806 -0.000000734 -0.000000079 9 7 -0.000000878 0.000000606 0.000000021 10 6 -0.000000985 0.000000103 0.000000904 11 6 -0.000000620 -0.000000517 0.000000344 12 6 -0.000001309 0.000000655 -0.000000708 13 6 0.000001322 0.000000822 -0.000000335 14 6 0.000000576 -0.000001180 -0.000000007 15 6 0.000001137 -0.000000235 -0.000000219 16 6 -0.000003284 0.000000808 -0.000001444 17 6 -0.000001370 -0.000000119 -0.000001411 18 6 -0.000000882 -0.000001533 0.000002179 19 6 0.000000512 -0.000000419 0.000000343 20 6 -0.000000159 -0.000000371 -0.000001065 21 6 -0.000000681 0.000000181 0.000000759 22 6 0.000000091 -0.000000823 -0.000000212 23 6 -0.000000015 0.000000524 -0.000000694 24 6 0.000000182 0.000000369 0.000001266 25 6 0.000000769 -0.000000797 0.000000012 26 6 -0.000000856 0.000000456 -0.000000364 27 6 0.000000189 0.000000293 0.000000690 28 6 0.000000418 0.000000728 -0.000000295 29 6 -0.000000071 0.000000781 0.000000377 30 6 0.000000497 -0.000000115 0.000000496 31 6 -0.000000664 -0.000000488 -0.000000574 32 1 -0.000000806 0.000000836 0.000000800 33 1 -0.000000787 0.000000689 -0.000000131 34 1 0.000000346 -0.000000415 0.000000555 35 1 0.000000012 -0.000000225 -0.000000829 36 1 -0.000000219 -0.000000974 -0.000000809 37 1 -0.000000493 -0.000000592 -0.000000333 38 1 -0.000000616 -0.000000356 -0.000000102 39 1 0.000000078 0.000000467 0.000000307 40 1 0.000000250 0.000000310 -0.000000519 41 1 0.000000959 0.000000344 0.000000425 42 1 0.000000763 0.000000511 0.000000195 43 1 0.000000410 -0.000000104 -0.000000197 44 1 -0.000000459 -0.000000345 -0.000000179 45 1 -0.000000442 -0.000000490 0.000000418 46 1 0.000000840 0.000000114 -0.000000243 47 1 0.000000729 -0.000000537 -0.000000459 48 1 0.000000639 0.000000065 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002721 RMS 0.000000391 Search for a local minimum. Step number 207 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 DE= 2.28D-10 DEPred=-2.13D-11 R=-1.07D+01 Trust test=-1.07D+01 RLast= 2.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00198 0.00269 0.00330 0.00351 0.00447 Eigenvalues --- 0.00712 0.00737 0.01043 0.01370 0.01482 Eigenvalues --- 0.01619 0.01778 0.01841 0.01939 0.01965 Eigenvalues --- 0.02023 0.02047 0.02084 0.02144 0.02174 Eigenvalues --- 0.02182 0.02200 0.02209 0.02243 0.02258 Eigenvalues --- 0.02297 0.02352 0.02370 0.02477 0.02584 Eigenvalues --- 0.02806 0.03539 0.03705 0.04440 0.04573 Eigenvalues --- 0.04623 0.04894 0.05079 0.05318 0.05524 Eigenvalues --- 0.05602 0.05648 0.06205 0.06558 0.06903 Eigenvalues --- 0.07540 0.07862 0.08429 0.09165 0.10696 Eigenvalues --- 0.11247 0.12280 0.13248 0.13492 0.14180 Eigenvalues --- 0.14321 0.14622 0.14793 0.15246 0.15320 Eigenvalues --- 0.15556 0.15736 0.15902 0.16123 0.16724 Eigenvalues --- 0.17552 0.18671 0.19283 0.19502 0.19850 Eigenvalues --- 0.20793 0.21088 0.21536 0.21861 0.22331 Eigenvalues --- 0.22471 0.22688 0.22848 0.23241 0.23781 Eigenvalues --- 0.24154 0.24866 0.25148 0.25788 0.26528 Eigenvalues --- 0.26835 0.27569 0.28896 0.29314 0.30785 Eigenvalues --- 0.30975 0.32284 0.33109 0.33337 0.33794 Eigenvalues --- 0.34155 0.34319 0.34569 0.34831 0.35022 Eigenvalues --- 0.35127 0.35378 0.35453 0.35697 0.35797 Eigenvalues --- 0.35956 0.36429 0.36607 0.37127 0.37204 Eigenvalues --- 0.37653 0.38281 0.38870 0.39580 0.41110 Eigenvalues --- 0.41913 0.42819 0.43751 0.44548 0.45292 Eigenvalues --- 0.45577 0.46304 0.46675 0.47118 0.47675 Eigenvalues --- 0.47826 0.48474 0.48682 0.49478 0.50799 Eigenvalues --- 0.51539 0.52559 0.53109 0.54692 0.55348 Eigenvalues --- 0.59281 0.64046 1.25252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.36008419D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97758285D-03 Quartic linear search produced a step of -0.96220. Iteration 1 RMS(Cart)= 0.00007428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00001 -0.00000 -0.00001 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00001 0.00000 0.00001 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95278 0.00000 0.00000 -0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00001 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-1.785838D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989594 7.932644 6.655185 2 9 0 -2.048453 10.786331 2.831787 3 9 0 2.369578 9.510057 -0.033308 4 8 0 1.063256 8.401862 4.432469 5 7 0 1.116165 11.122825 5.115054 6 7 0 2.082065 10.826777 6.007286 7 7 0 2.796613 12.409241 4.554809 8 7 0 -0.504011 7.371632 6.474172 9 7 0 3.790345 4.335428 11.992564 10 6 0 3.063920 11.625398 5.630491 11 6 0 1.562610 12.059137 4.254265 12 6 0 -0.124543 10.393504 5.118205 13 6 0 -0.076257 9.167878 4.167952 14 6 0 -1.366549 8.305739 4.350766 15 6 0 -1.345555 7.084258 3.427062 16 6 0 -1.491311 7.859256 5.778578 17 6 0 -2.204459 7.262012 8.025254 18 6 0 -0.879873 7.033824 7.754587 19 6 0 3.001862 4.798019 11.275761 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119573 6.404950 10.053561 22 6 0 0.820874 5.856412 10.908799 23 6 0 2.028333 5.364762 10.395356 24 6 0 2.278118 5.434467 9.019406 25 6 0 1.329002 5.981850 8.171422 26 6 0 0.036603 9.654008 2.730893 27 6 0 1.163757 9.344263 1.971465 28 6 0 1.277951 9.821953 0.674977 29 6 0 0.301308 10.612547 0.089008 30 6 0 -0.827807 10.929828 0.836440 31 6 0 -0.939404 10.449650 2.130139 32 1 0 4.007953 11.647142 6.157366 33 1 0 0.960247 12.445478 3.443400 34 1 0 0.944305 8.018626 5.319620 35 1 0 -2.230681 8.930545 4.106713 36 1 0 -2.751820 7.052543 8.932888 37 1 0 -1.038899 6.806113 10.468492 38 1 0 0.634299 5.812726 11.976567 39 1 0 3.215051 5.056921 8.623791 40 1 0 1.516988 6.032265 7.104696 41 1 0 1.949465 8.739790 2.406808 42 1 0 0.429792 10.968733 -0.926753 43 1 0 -1.624429 11.544382 0.431904 44 1 0 -0.941865 11.060918 4.837144 45 1 0 -0.279914 10.058415 6.145528 46 1 0 -0.449798 6.490518 3.621295 47 1 0 -2.227593 6.459941 3.592031 48 1 0 -1.333207 7.398128 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646099 4.234455 4.783068 0.000000 5 N 5.422778 3.916803 5.538746 2.805773 0.000000 6 N 5.875160 5.210241 6.189120 3.065654 1.347844 7 N 7.611288 5.392338 5.444120 4.367903 2.189211 8 N 2.554530 5.226130 7.428168 2.772409 4.306230 9 N 9.348537 12.634300 13.168788 9.007105 10.025973 10 C 7.164598 5.888390 6.085672 3.978580 2.076536 11 C 6.596584 4.084514 5.052949 3.695507 1.347943 12 C 4.077580 3.013876 5.791305 2.418210 1.439193 13 C 4.024881 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987579 5.884653 2.433078 3.831968 15 C 3.720672 3.814939 5.626800 2.923918 5.021893 16 C 1.737434 4.190674 7.170051 2.938069 4.229666 17 C 1.715597 6.278316 9.534985 4.988519 5.865295 18 C 2.543125 6.299274 8.794429 4.084575 5.260345 19 C 8.189819 11.518084 12.267768 7.973489 9.028473 20 C 3.982412 7.579582 9.494215 4.756224 5.943136 21 C 4.703171 8.664357 10.843546 6.081399 6.940766 22 C 6.076482 9.888137 11.639472 6.962824 7.835163 23 C 6.764798 10.159782 11.227509 6.761019 7.865680 24 C 6.291202 9.254637 9.928265 5.596545 6.996536 25 C 4.975424 7.937376 8.991587 4.461709 5.984673 26 C 5.246049 2.374825 3.619987 2.348882 3.001184 27 C 6.417182 3.624638 2.345338 2.637188 3.612160 28 C 7.585798 4.080052 1.338132 4.022623 4.629550 29 C 7.818351 3.615856 2.346953 4.932884 5.117178 30 C 6.893057 2.343497 3.604925 4.785202 4.703490 31 C 5.569079 1.354863 4.063583 3.674889 3.686224 32 H 7.937946 6.962796 6.750989 4.709390 3.118294 33 H 6.803123 3.489859 4.763446 4.164096 2.137323 34 H 4.155320 4.775573 5.736690 0.973682 3.115675 35 H 2.840153 2.258890 6.215947 3.351961 4.126042 36 H 2.453374 7.187443 10.614178 6.052210 6.790019 37 H 4.428949 8.670674 11.367358 6.587795 7.206774 38 H 6.778182 10.749926 12.685368 7.987556 8.689632 39 H 7.116376 9.699377 9.771929 5.778064 7.315172 40 H 4.911495 7.319239 7.985803 3.600231 5.480249 41 H 6.564640 4.511350 2.593063 2.236708 3.702410 42 H 8.854142 4.505729 2.586262 5.975898 6.082621 43 H 7.323767 2.552230 4.506329 5.753574 5.442469 44 H 4.157472 2.306814 6.090332 3.354826 2.077632 45 H 3.481525 3.826026 6.745260 2.735480 2.035653 46 H 4.211268 4.651132 5.515671 2.569158 5.112908 47 H 3.483162 4.396330 6.601536 3.912427 5.936565 48 H 4.615686 3.492191 4.898575 3.310921 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340944 6.321042 0.000000 9 N 8.993297 11.022439 7.623167 0.000000 10 C 1.320533 1.357555 5.615732 9.702955 0.000000 11 C 2.204909 1.317445 5.583154 11.157945 2.082320 12 C 2.418122 3.593573 3.333819 9.964108 3.456342 13 C 3.285339 4.348502 2.954340 9.976359 4.247250 14 C 4.581772 5.849127 2.474951 10.037630 5.682155 15 C 5.693206 6.839943 3.174218 10.358637 6.702278 16 C 4.650538 6.370735 1.302456 8.884081 5.912350 17 C 5.929083 7.971742 2.304212 7.761579 7.247747 18 C 5.119827 7.256049 1.376536 6.859499 6.414658 19 C 8.059081 10.155985 6.478417 1.161681 8.859234 20 C 5.473962 7.709475 2.456998 5.391649 6.673732 21 C 6.385303 8.648232 3.727504 4.830126 7.546605 22 C 7.093656 9.338967 4.870023 3.507948 8.134678 23 C 7.006544 9.182970 5.080943 2.591387 7.935486 24 C 6.179669 8.297526 4.239230 3.512034 7.101398 25 C 5.359469 7.519650 2.858687 4.834257 6.427745 26 C 4.036590 4.305303 4.417425 11.320620 4.632353 27 C 4.396475 4.328276 5.191059 11.506947 4.711971 28 C 5.485417 4.904436 6.542945 12.825828 5.567695 29 C 6.184093 5.421995 7.205719 13.902167 6.274227 30 C 5.934276 5.399199 6.674550 13.757636 6.213878 31 C 4.929885 4.865885 5.341758 12.530828 5.446232 32 H 2.098706 2.148565 6.223999 9.357246 1.081327 33 H 3.232983 2.146807 6.088804 12.119016 3.143459 34 H 3.106943 4.826332 1.961940 8.135974 4.195022 35 H 5.080123 6.129910 3.319105 10.934098 6.133264 36 H 6.794883 8.868309 3.346603 7.716492 8.101831 37 H 6.768199 9.004324 4.069460 5.634596 7.966485 38 H 7.929001 10.162289 5.831148 3.484723 8.942198 39 H 6.435914 8.413579 4.879567 3.492871 7.219943 40 H 4.950855 6.986071 2.505175 5.651430 5.987438 41 H 4.163717 4.335485 4.943162 10.708593 4.467760 42 H 7.129590 6.142020 8.281595 14.906468 7.096991 43 H 6.733346 6.106712 7.428067 14.660753 7.000892 44 H 3.250878 3.984207 4.059853 10.900737 4.122420 45 H 2.487657 4.185904 2.716068 9.138239 3.728529 46 H 5.559355 6.814830 2.986337 9.628155 6.538354 47 H 6.593624 7.846258 3.479749 10.549791 7.670553 48 H 6.047747 6.848026 4.177154 11.314939 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480220 17 C 7.171023 4.752181 4.800036 3.910667 4.681098 18 C 6.593311 4.336875 4.250169 3.666146 4.352802 19 C 10.202778 8.888158 8.893336 8.907450 9.258996 20 C 7.271317 5.300899 5.255675 4.925311 5.481085 21 C 8.272327 6.345575 6.502002 6.139203 6.773107 22 C 9.127255 7.416872 7.563707 7.334291 7.885265 23 C 9.096403 7.600753 7.594311 7.530714 7.930757 24 C 8.191750 6.751607 6.558815 6.582098 6.864921 25 C 7.234093 5.558562 5.305968 5.221482 5.556754 26 C 3.230171 2.504412 1.521249 2.531927 2.999771 27 C 3.569425 3.558454 2.528498 3.625197 3.677368 28 C 4.230523 4.694245 3.802969 4.775323 4.685268 29 C 4.586161 5.051945 4.343663 5.125006 5.128702 30 C 4.320991 4.372155 3.842950 4.418888 4.665597 31 C 3.655466 3.097691 2.557468 3.116086 3.629440 32 H 3.125897 4.441733 5.175451 6.581341 7.545497 33 H 1.081482 2.862226 3.513115 4.834742 5.836066 34 H 4.224098 2.612096 1.920590 2.522133 3.114206 35 H 4.919239 2.756661 2.168322 1.093923 2.157348 36 H 8.097518 5.711078 5.859855 4.948264 5.682667 37 H 8.542758 6.506227 6.797162 6.307361 7.053591 38 H 9.975638 8.282300 8.528564 8.268697 8.867393 39 H 8.417502 7.205632 6.898346 7.057239 7.205221 40 H 6.667099 5.065686 4.582026 4.589946 4.777639 41 H 3.818483 3.793145 2.718168 3.868245 3.826077 42 H 5.414351 6.097515 5.427263 6.178235 6.098911 43 H 5.003263 5.053276 4.690700 5.090461 5.379726 44 H 2.758366 1.091995 2.186480 2.829829 4.238529 45 H 3.312803 1.091704 2.178380 2.733829 4.167884 46 H 5.954826 4.192830 2.758011 2.160460 1.092078 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798514 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739582 10.265874 6.742932 27 C 4.873267 7.233879 6.554316 10.517456 7.367862 28 C 6.129252 8.526843 7.908903 11.856998 8.750577 29 C 6.570030 8.971563 8.541871 12.893609 9.534154 30 C 5.856054 8.187007 7.939920 12.698223 9.067046 31 C 4.508419 6.820101 6.580716 11.450629 7.731523 32 H 6.688308 7.830225 6.908304 8.609336 6.949213 33 H 5.700580 7.607698 7.159495 11.135425 7.986559 34 H 2.483599 4.219909 3.197894 7.076826 3.786502 35 H 2.118834 4.259067 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608842 2.937749 37 H 4.827948 2.745139 2.728080 4.583871 2.160437 38 H 6.864516 5.076598 4.648538 2.669479 3.407051 39 H 6.172371 5.881476 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148630 41 H 4.897255 7.141837 6.286033 9.762347 6.913258 42 H 7.636815 10.040791 9.621039 13.913827 10.607295 43 H 6.494982 8.736938 8.632566 13.583270 9.834332 44 H 3.382134 5.117605 4.973209 9.809825 6.076318 45 H 2.537407 3.880349 3.478099 8.047428 4.408010 46 H 2.758997 4.803008 4.190972 8.565591 5.084143 47 H 2.698366 4.505254 4.412773 9.441869 5.596090 48 H 3.433131 5.713482 5.405731 10.231512 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050689 9.006033 7.897742 6.689873 27 C 8.695215 9.599927 9.356595 8.136448 7.054969 28 C 10.079029 10.984787 10.719860 9.480500 8.422926 29 C 10.824662 11.830412 11.693702 10.510581 9.371495 30 C 10.292299 11.397812 11.423676 10.334733 9.106935 31 C 8.933774 10.062866 10.147776 9.108596 7.848822 32 H 7.726408 8.140402 7.832481 7.055560 6.582456 33 H 9.019324 9.958282 9.980332 9.054441 8.016773 34 H 5.113314 5.994108 5.829341 4.705885 3.525510 35 H 6.797088 8.064158 8.390533 7.529036 6.155323 36 H 2.933259 4.254303 5.276105 5.284500 4.287112 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258645 9.048283 8.672597 7.399975 6.420435 42 H 11.903663 12.898413 12.733812 11.531283 10.414142 43 H 11.011568 12.169546 12.280096 11.238600 9.978209 44 H 7.040256 8.188963 8.494822 7.714698 6.486230 45 H 5.352217 6.446495 6.739393 6.015280 4.828171 46 H 6.441305 7.424581 7.300436 6.139737 4.911876 47 H 6.796921 7.949370 8.099232 7.128074 5.817969 48 H 7.831940 8.930476 8.926183 7.808731 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611143 5.560078 6.390682 7.185720 7.225744 33 H 3.025407 3.438828 3.827269 3.878889 3.505792 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038061 4.081651 36 H 7.280637 8.309340 9.596968 10.010466 9.180830 37 H 8.314905 9.137470 10.505999 11.136372 10.479790 38 H 10.029715 10.623283 12.008919 12.824322 12.346049 39 H 8.121699 8.175729 9.467921 10.592327 10.558341 40 H 5.868451 6.119164 7.467273 8.466212 8.293083 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877116 4.928622 4.004476 45 H 3.453037 4.474036 5.692960 6.109527 5.407954 46 H 3.322209 3.670063 4.771202 5.480177 5.254121 47 H 4.008766 4.737806 5.665790 5.992550 5.434388 48 H 2.662393 3.192078 3.949806 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490677 0.000000 33 H 3.052320 4.158300 0.000000 34 H 4.430691 4.822228 4.808063 0.000000 35 H 2.807476 7.106731 4.793408 3.518987 0.000000 36 H 7.816814 8.631825 8.543867 5.258361 5.204848 37 H 9.100186 8.215356 9.227726 5.649263 6.812179 38 H 10.996806 8.904216 10.812704 7.019761 8.936639 39 H 9.407897 7.081169 9.301148 4.984529 8.066285 40 H 7.091782 6.215238 7.405696 2.731317 5.606510 41 H 3.368342 5.172693 3.973058 3.164632 4.516600 42 H 3.389504 7.965438 4.643317 6.927122 6.047157 43 H 2.133472 8.032136 4.069599 6.551268 4.550155 44 H 2.775163 5.156291 2.734512 3.611919 2.594815 45 H 4.087951 4.572746 3.812816 2.518248 3.038807 46 H 4.258872 7.272824 6.122207 2.676368 3.059560 47 H 4.440083 8.507058 6.783146 3.933828 2.523647 48 H 3.086975 7.800568 5.644998 3.769892 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812501 10.093446 7.335946 5.439474 42 H 11.075727 12.220313 13.896831 11.572384 9.489725 43 H 9.680618 11.114276 13.085602 11.515847 9.207502 44 H 6.009836 7.058673 8.999954 8.225972 6.039462 45 H 4.786957 5.462741 7.270672 6.585704 4.512066 46 H 5.816201 6.879734 8.452528 6.364847 4.026453 47 H 5.399143 6.987027 8.883117 7.543835 5.152049 48 H 6.713360 8.115236 9.923419 8.071551 5.684168 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925576 4.483946 0.000000 45 H 4.548289 7.165858 6.054860 1.776249 0.000000 46 H 3.505805 6.443045 6.090445 4.754890 4.373843 47 H 4.904108 6.914500 6.016790 4.936841 4.823154 48 H 3.546364 5.176248 4.590449 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088665324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714511479 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000002 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000054 0.000031 -0.000030 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000841 -0.000000664 2 9 -0.000000126 -0.000000327 -0.000000246 3 9 0.000000716 0.000000859 0.000000456 4 8 0.000000194 0.000000240 0.000000094 5 7 -0.000000595 0.000000184 0.000000228 6 7 -0.000000520 0.000000271 0.000000600 7 7 -0.000000773 0.000000429 0.000000832 8 7 -0.000000023 -0.000000263 -0.000000144 9 7 -0.000000140 0.000000234 0.000000370 10 6 -0.000000721 0.000000769 0.000000570 11 6 -0.000000527 0.000000491 0.000000425 12 6 -0.000000378 -0.000000064 0.000000070 13 6 0.000000143 -0.000000042 -0.000000003 14 6 0.000000238 -0.000000323 -0.000000346 15 6 0.000000635 -0.000000230 -0.000000413 16 6 0.000000159 -0.000000438 -0.000000391 17 6 -0.000000112 -0.000000758 -0.000000435 18 6 -0.000000046 -0.000000445 -0.000000352 19 6 -0.000000130 0.000000166 0.000000292 20 6 -0.000000091 -0.000000290 -0.000000194 21 6 -0.000000401 -0.000000370 -0.000000364 22 6 -0.000000548 -0.000000196 -0.000000024 23 6 -0.000000116 -0.000000015 0.000000044 24 6 0.000000054 0.000000197 -0.000000120 25 6 0.000000013 0.000000081 0.000000006 26 6 0.000000258 0.000000115 0.000000103 27 6 0.000000492 0.000000444 0.000000165 28 6 0.000000554 0.000000584 0.000000201 29 6 0.000000511 0.000000374 0.000000139 30 6 0.000000300 0.000000091 -0.000000109 31 6 0.000000162 -0.000000048 -0.000000145 32 1 -0.000000880 0.000000756 0.000000878 33 1 -0.000000535 0.000000256 0.000000409 34 1 0.000000132 0.000000165 0.000000058 35 1 0.000000164 -0.000000456 -0.000000408 36 1 -0.000000262 -0.000000934 -0.000000679 37 1 -0.000000479 -0.000000667 -0.000000353 38 1 -0.000000536 -0.000000397 -0.000000054 39 1 0.000000248 0.000000374 0.000000258 40 1 0.000000273 0.000000119 0.000000064 41 1 0.000000501 0.000000577 0.000000323 42 1 0.000000564 0.000000467 0.000000234 43 1 0.000000216 -0.000000087 -0.000000121 44 1 -0.000000425 -0.000000258 -0.000000017 45 1 -0.000000467 -0.000000161 0.000000041 46 1 0.000000804 -0.000000052 -0.000000263 47 1 0.000000787 -0.000000429 -0.000000605 48 1 0.000000817 -0.000000151 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000934 RMS 0.000000409 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 208 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 113 114 115 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 139 140 141 142 143 144 145 146 148 150 151 152 153 154 155 157 158 159 160 161 162 163 166 167 168 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 191 192 193 194 195 196 198 199 200 201 202 203 204 205 206 207 208 DE= -1.82D-10 DEPred=-1.79D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00162 0.00254 0.00314 0.00405 0.00474 Eigenvalues --- 0.00730 0.00786 0.01197 0.01348 0.01518 Eigenvalues --- 0.01665 0.01788 0.01832 0.01956 0.01973 Eigenvalues --- 0.02016 0.02054 0.02109 0.02145 0.02174 Eigenvalues --- 0.02178 0.02200 0.02238 0.02246 0.02284 Eigenvalues --- 0.02339 0.02356 0.02398 0.02565 0.02627 Eigenvalues --- 0.02836 0.03638 0.03753 0.04451 0.04588 Eigenvalues --- 0.04687 0.04909 0.05054 0.05181 0.05478 Eigenvalues --- 0.05522 0.05785 0.05903 0.06419 0.07034 Eigenvalues --- 0.07146 0.07843 0.08497 0.08949 0.11054 Eigenvalues --- 0.11273 0.12285 0.13396 0.13604 0.14065 Eigenvalues --- 0.14187 0.14512 0.14817 0.15135 0.15255 Eigenvalues --- 0.15560 0.15753 0.15911 0.16072 0.16565 Eigenvalues --- 0.17569 0.17788 0.18994 0.19517 0.20018 Eigenvalues --- 0.21072 0.21414 0.21487 0.21858 0.22223 Eigenvalues --- 0.22556 0.22818 0.22935 0.23289 0.23578 Eigenvalues --- 0.24464 0.24837 0.25466 0.25806 0.26363 Eigenvalues --- 0.27234 0.27906 0.28758 0.29189 0.30792 Eigenvalues --- 0.31146 0.31973 0.32546 0.33288 0.33512 Eigenvalues --- 0.33773 0.33967 0.34508 0.34699 0.34786 Eigenvalues --- 0.35167 0.35407 0.35421 0.35653 0.35690 Eigenvalues --- 0.35892 0.36479 0.36782 0.36971 0.37442 Eigenvalues --- 0.37772 0.38237 0.39257 0.40306 0.41198 Eigenvalues --- 0.42214 0.43631 0.43952 0.45148 0.45309 Eigenvalues --- 0.45656 0.46119 0.46457 0.46813 0.47885 Eigenvalues --- 0.48116 0.48788 0.49076 0.50757 0.51106 Eigenvalues --- 0.52471 0.53431 0.53925 0.54724 0.56115 Eigenvalues --- 0.60425 0.65034 1.25342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.80936758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61739393D-03 Quartic linear search produced a step of 0.16697. 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 3.28327 0.00000 -0.00000 0.00000 -0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 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0.00408 D101 -3.10974 0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 -0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 -0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 -0.00000 0.00000 -0.00000 -3.14100 D114 -0.00159 0.00000 -0.00000 0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 -0.00000 0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 -0.00000 0.00000 -0.00000 0.00000 -3.14062 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=-6.527567D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989579 7.932682 6.655196 2 9 0 -2.048456 10.786319 2.831779 3 9 0 2.369589 9.510062 -0.033304 4 8 0 1.063266 8.401874 4.432475 5 7 0 1.116148 11.122842 5.115054 6 7 0 2.082049 10.826807 6.007287 7 7 0 2.796580 12.409279 4.554811 8 7 0 -0.504007 7.371623 6.474170 9 7 0 3.790329 4.335371 11.992551 10 6 0 3.063895 11.625439 5.630494 11 6 0 1.562582 12.059159 4.254265 12 6 0 -0.124553 10.393508 5.118203 13 6 0 -0.076253 9.167881 4.167953 14 6 0 -1.366539 8.305731 4.350764 15 6 0 -1.345529 7.084245 3.427068 16 6 0 -1.491304 7.859258 5.778578 17 6 0 -2.204446 7.262049 8.025265 18 6 0 -0.879866 7.033833 7.754591 19 6 0 3.001849 4.797974 11.275751 20 6 0 0.115778 6.469313 8.673838 21 6 0 -0.119552 6.404985 10.053566 22 6 0 0.820890 5.856433 10.908802 23 6 0 2.028326 5.364733 10.395350 24 6 0 2.278092 5.434402 9.019395 25 6 0 1.328981 5.981798 8.171414 26 6 0 0.036607 9.654008 2.730893 27 6 0 1.163765 9.344268 1.971468 28 6 0 1.277958 9.821954 0.674978 29 6 0 0.301312 10.612540 0.089005 30 6 0 -0.827807 10.929816 0.836434 31 6 0 -0.939404 10.449642 2.130134 32 1 0 4.007927 11.647195 6.157370 33 1 0 0.960216 12.445492 3.443399 34 1 0 0.944312 8.018632 5.319623 35 1 0 -2.230674 8.930529 4.106702 36 1 0 -2.751805 7.052597 8.932905 37 1 0 -1.038858 6.806188 10.468503 38 1 0 0.634331 5.812775 11.976574 39 1 0 3.215007 5.056817 8.623773 40 1 0 1.516952 6.032186 7.104684 41 1 0 1.949476 8.739802 2.406814 42 1 0 0.429795 10.968725 -0.926756 43 1 0 -1.624432 11.544365 0.431895 44 1 0 -0.941881 11.060913 4.837139 45 1 0 -0.279923 10.058420 6.145527 46 1 0 -0.449768 6.490513 3.621312 47 1 0 -2.227562 6.459921 3.592035 48 1 0 -1.333176 7.398108 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862867 0.000000 3 F 8.714634 5.418178 0.000000 4 O 4.646093 4.234456 4.783068 0.000000 5 N 5.422744 3.916798 5.538751 2.805776 0.000000 6 N 5.875130 5.210236 6.189123 3.065657 1.347844 7 N 7.611253 5.392329 5.444132 4.367910 2.189211 8 N 2.554530 5.226135 7.428169 2.772414 4.306245 9 N 9.348537 12.634313 13.168793 9.007112 10.026015 10 C 7.164566 5.888382 6.085679 3.978585 2.076536 11 C 6.596548 4.084505 5.052960 3.695512 1.347943 12 C 4.077546 3.013874 5.791308 2.418210 1.439193 13 C 4.024868 2.879980 4.873376 1.398299 2.478042 14 C 2.843208 2.987581 5.884651 2.433079 3.831969 15 C 3.720693 3.814948 5.626799 2.923915 5.021894 16 C 1.737434 4.190671 7.170051 2.938070 4.229663 17 C 1.715597 6.278305 9.534983 4.988515 5.865270 18 C 2.543125 6.299272 8.794429 4.084575 5.260344 19 C 8.189819 11.518095 12.267773 7.973495 9.028511 20 C 3.982412 7.579585 9.494217 4.756226 5.943149 21 C 4.703173 8.664350 10.843536 6.081389 6.940752 22 C 6.076483 9.888135 11.639465 6.962817 7.835161 23 C 6.764797 10.159791 11.227513 6.761024 7.865712 24 C 6.291200 9.254654 9.928280 5.596564 6.996595 25 C 4.975422 7.937392 8.991602 4.461730 5.984728 26 C 5.246039 2.374825 3.619987 2.348883 3.001184 27 C 6.417176 3.624639 2.345338 2.637188 3.612163 28 C 7.585791 4.080052 1.338132 4.022624 4.629554 29 C 7.818342 3.615856 2.346953 4.932884 5.117180 30 C 6.893045 2.343497 3.604925 4.785202 4.703489 31 C 5.569065 1.354863 4.063583 3.674889 3.686222 32 H 7.937916 6.962789 6.750995 4.709394 3.118294 33 H 6.803086 3.489848 4.763459 4.164101 2.137323 34 H 4.155315 4.775575 5.736689 0.973682 3.115686 35 H 2.840151 2.258891 6.215941 3.351961 4.126042 36 H 2.453374 7.187428 10.614175 6.052205 6.789988 37 H 4.428951 8.670656 11.367339 6.587774 7.206731 38 H 6.778185 10.749919 12.685355 7.987543 8.689616 39 H 7.116374 9.699403 9.771955 5.778095 7.315257 40 H 4.911491 7.319264 7.985831 3.600272 5.480333 41 H 6.564636 4.511351 2.593063 2.236708 3.702415 42 H 8.854133 4.505729 2.586262 5.975899 6.082623 43 H 7.323753 2.552230 4.506329 5.753574 5.442466 44 H 4.157430 2.306811 6.090336 3.354826 2.077632 45 H 3.481487 3.826025 6.745262 2.735479 2.035653 46 H 4.211288 4.651141 5.515674 2.569155 5.112908 47 H 3.483195 4.396338 6.601533 3.912425 5.936566 48 H 4.615704 3.492204 4.898570 3.310916 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340964 6.321060 0.000000 9 N 8.993349 11.022500 7.623166 0.000000 10 C 1.320533 1.357555 5.615752 9.703019 0.000000 11 C 2.204909 1.317445 5.583168 11.157994 2.082320 12 C 2.418122 3.593573 3.333830 9.964134 3.456341 13 C 3.285339 4.348504 2.954345 9.976368 4.247251 14 C 4.581774 5.849128 2.474949 10.037627 5.682157 15 C 5.693206 6.839946 3.174205 10.358611 6.702279 16 C 4.650538 6.370734 1.302456 8.884080 5.912350 17 C 5.929062 7.971719 2.304212 7.761579 7.247725 18 C 5.119830 7.256051 1.376536 6.859498 6.414662 19 C 8.059129 10.156040 6.478416 1.161681 8.859293 20 C 5.473981 7.709494 2.456998 5.391649 6.673753 21 C 6.385290 8.648219 3.727502 4.830127 7.546592 22 C 7.093658 9.338969 4.870021 3.507949 8.134681 23 C 7.006585 9.183014 5.080942 2.591387 7.935535 24 C 6.179746 8.297605 4.239230 3.512034 7.101484 25 C 5.359540 7.519720 2.858688 4.834257 6.427822 26 C 4.036589 4.305305 4.417428 11.320629 4.632353 27 C 4.396476 4.328283 5.191061 11.506954 4.711974 28 C 5.485418 4.904443 6.542947 12.825835 5.567698 29 C 6.184092 5.421997 7.205721 13.902176 6.274227 30 C 5.934273 5.399196 6.674553 13.757646 6.213875 31 C 4.929883 4.865882 5.341762 12.530839 5.446229 32 H 2.098706 2.148565 6.224020 9.357321 1.081327 33 H 3.232983 2.146807 6.088816 12.119059 3.143459 34 H 3.106956 4.826347 1.961945 8.135981 4.195037 35 H 5.080125 6.129909 3.319107 10.934101 6.133265 36 H 6.794854 8.868277 3.346603 7.716492 8.101801 37 H 6.768152 9.004275 4.069457 5.634598 7.966436 38 H 7.928984 10.162272 5.831146 3.484724 8.942180 39 H 6.436021 8.413693 4.879568 3.492870 7.220066 40 H 4.950960 6.986174 2.505177 5.651430 5.987550 41 H 4.163721 4.335497 4.943164 10.708599 4.467767 42 H 7.129589 6.142023 8.281597 14.906477 7.096991 43 H 6.733342 6.106706 7.428070 14.660764 7.000886 44 H 3.250878 3.984205 4.059861 10.900763 4.122419 45 H 2.487658 4.185904 2.716081 9.138267 3.728529 46 H 5.559354 6.814836 2.986318 9.628120 6.538356 47 H 6.593624 7.846260 3.479733 10.549758 7.670554 48 H 6.047746 6.848028 4.177142 11.314913 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562550 0.000000 15 C 5.821610 3.911770 2.549806 1.531563 0.000000 16 C 5.411924 2.954069 2.511768 1.501186 2.480221 17 C 7.170998 4.752157 4.800027 3.910667 4.681108 18 C 6.593310 4.336871 4.250168 3.666144 4.352797 19 C 10.202821 8.888183 8.893345 8.907448 9.258971 20 C 7.271331 5.300906 5.255678 4.925309 5.481073 21 C 8.272313 6.345562 6.501993 6.139199 6.773101 22 C 9.127254 7.416869 7.563702 7.334287 7.885254 23 C 9.096438 7.600773 7.594318 7.530711 7.930736 24 C 8.191814 6.751647 6.558833 6.582096 6.864891 25 C 7.234151 5.558601 5.305987 5.221481 5.556726 26 C 3.230173 2.504413 1.521249 2.531927 2.999774 27 C 3.569433 3.558456 2.528498 3.625196 3.677367 28 C 4.230531 4.694248 3.802969 4.775322 4.685268 29 C 4.586164 5.051947 4.343664 5.125006 5.128705 30 C 4.320989 4.372155 3.842951 4.418888 4.665602 31 C 3.655463 3.097691 2.557469 3.116086 3.629445 32 H 3.125897 4.441733 5.175451 6.581344 7.545498 33 H 1.081482 2.862225 3.513116 4.834741 5.836069 34 H 4.224110 2.612103 1.920591 2.522131 3.114195 35 H 4.919237 2.756662 2.168322 1.093923 2.157348 36 H 8.097486 5.711050 5.859844 4.948265 5.682680 37 H 8.542713 6.506191 6.797141 6.307356 7.053593 38 H 9.975621 8.282286 8.528553 8.268693 8.867386 39 H 8.417595 7.205689 6.898374 7.057238 7.205185 40 H 6.667186 5.065745 4.582060 4.589946 4.777602 41 H 3.818494 3.793147 2.718168 3.868244 3.826074 42 H 5.414355 6.097517 5.427263 6.178234 6.098914 43 H 5.003258 5.053276 4.690700 5.090461 5.379733 44 H 2.758364 1.091994 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733830 4.167883 46 H 5.954830 4.192829 2.758011 2.160460 1.092078 47 H 6.793762 4.714333 3.506118 2.173487 1.093150 48 H 5.798516 4.234342 2.812096 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032383 2.501762 3.717440 1.401131 22 C 5.973001 4.409444 3.771987 2.451850 2.422368 23 C 6.318626 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147834 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226891 5.739581 10.265882 6.742934 27 C 4.873267 7.233874 6.554315 10.517463 7.367863 28 C 6.129252 8.526839 7.908903 11.857005 8.750579 29 C 6.570029 8.971557 8.541870 12.893617 9.534155 30 C 5.856052 8.186999 7.939918 12.698232 9.067048 31 C 4.508417 6.820091 6.580715 11.450639 7.731525 32 H 6.688310 7.830205 6.908310 8.609404 6.949237 33 H 5.700575 7.607672 7.159493 11.135463 7.986570 34 H 2.483599 4.219905 3.197894 7.076833 3.786505 35 H 2.118834 4.259067 4.327728 9.790433 5.694046 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827946 2.745144 2.728079 4.583872 2.160437 38 H 6.864515 5.076602 4.648539 2.669479 3.407052 39 H 6.172372 5.881473 4.629477 2.673092 3.406299 40 H 3.761164 4.026019 2.677762 4.596303 2.148630 41 H 4.897256 7.141835 6.286034 9.762353 6.913259 42 H 7.636813 10.040785 9.621038 13.913835 10.607296 43 H 6.494980 8.736929 8.632564 13.583280 9.834334 44 H 3.382125 5.117577 4.973203 9.809849 6.076323 45 H 2.537401 3.880321 3.478094 8.047454 4.408018 46 H 2.758996 4.803017 4.190965 8.565559 5.084124 47 H 2.698368 4.505272 4.412770 9.441838 5.596075 48 H 3.433132 5.713491 5.405727 10.231487 6.524688 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012620 9.050683 9.006039 7.897759 6.689890 27 C 8.695206 9.599921 9.356600 8.136465 7.054986 28 C 10.079019 10.984781 10.719865 9.480516 8.422942 29 C 10.824654 11.830406 11.693708 10.510597 9.371510 30 C 10.292291 11.397807 11.423683 10.334749 9.106951 31 C 8.933766 10.062862 10.147783 9.108612 7.848838 32 H 7.726396 8.140407 7.832537 7.055658 6.582541 33 H 9.019309 9.958281 9.980363 9.054497 8.016823 34 H 5.113305 5.994102 5.829346 4.705904 3.525532 35 H 6.797088 8.064159 8.390535 7.529039 6.155326 36 H 2.933264 4.254306 5.276104 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258636 9.048276 8.672601 7.399992 6.420452 42 H 11.903654 12.898407 12.733818 11.531299 10.414157 43 H 11.011560 12.169542 12.280103 11.238617 9.978224 44 H 7.040242 8.188960 8.494840 7.714734 6.486264 45 H 5.352203 6.446492 6.739414 6.015322 4.828212 46 H 6.441293 7.424563 7.300406 6.139699 4.911840 47 H 6.796920 7.949361 8.099205 7.128033 5.817930 48 H 7.831933 8.930465 8.926162 7.808703 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611142 5.560081 6.390685 7.185719 7.225740 33 H 3.025410 3.438837 3.827279 3.878895 3.505791 34 H 3.193729 3.607715 4.993597 5.873770 5.631553 35 H 2.748970 4.031454 4.988173 5.038056 4.081647 36 H 7.280628 8.309335 9.596963 10.010459 9.180820 37 H 8.314885 9.137450 10.505980 11.136353 10.479771 38 H 10.029704 10.623271 12.008907 12.824311 12.346039 39 H 8.121726 8.175757 9.467948 10.592353 10.558367 40 H 5.868481 6.119194 7.467301 8.466238 8.293108 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948757 4.877119 4.928625 4.004478 45 H 3.453037 4.474038 5.692962 6.109529 5.407955 46 H 3.322214 3.670066 4.771207 5.480184 5.254128 47 H 4.008768 4.737804 5.665789 5.992551 5.434391 48 H 2.662395 3.192074 3.949804 4.272454 3.887375 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430692 4.822243 4.808073 0.000000 35 H 2.807473 7.106733 4.793403 3.518987 0.000000 36 H 7.816803 8.631796 8.543834 5.258356 5.204848 37 H 9.100167 8.215306 9.227683 5.649243 6.812177 38 H 10.996797 8.904198 10.812688 7.019750 8.936639 39 H 9.407924 7.081310 9.301230 4.984557 8.066289 40 H 7.091808 6.215359 7.405772 2.731360 5.606513 41 H 3.368342 5.172699 3.973070 3.164632 4.516597 42 H 3.389503 7.965437 4.643322 6.927123 6.047152 43 H 2.133472 8.032130 4.069594 6.551269 4.550151 44 H 2.775164 5.156291 2.734510 3.611924 2.594814 45 H 4.087951 4.572746 3.812815 2.518254 3.038811 46 H 4.258879 7.272826 6.122212 2.676353 3.059560 47 H 4.440087 8.507060 6.783147 3.933818 2.523647 48 H 3.086983 7.800567 5.645002 3.769880 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313647 0.000000 38 H 4.718791 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754567 4.294941 4.956054 2.478380 0.000000 41 H 8.218185 8.812481 10.093433 7.335975 5.439508 42 H 11.075720 12.220294 13.896819 11.572410 9.489750 43 H 9.680606 11.114258 13.085593 11.515873 9.207526 44 H 6.009802 7.058637 8.999940 8.226025 6.039513 45 H 4.786925 5.462702 7.270658 6.585762 4.512128 46 H 5.816214 6.879732 8.452515 6.364800 4.026405 47 H 5.399166 6.987040 8.883115 7.543782 5.151995 48 H 6.713372 8.115236 9.923410 8.071516 5.684134 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925579 4.483947 0.000000 45 H 4.548290 7.165860 6.054860 1.776249 0.000000 46 H 3.505805 6.443053 6.090454 4.754889 4.373839 47 H 4.904106 6.914502 6.016795 4.936840 4.823153 48 H 3.546357 5.176250 4.590458 4.427824 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735361 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083896774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709743062 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000014 0.000014 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000861 -0.000000679 2 9 -0.000000016 -0.000000474 -0.000000368 3 9 0.000000755 0.000000859 0.000000428 4 8 0.000000326 0.000000278 0.000000100 5 7 -0.000000597 0.000000373 -0.000000001 6 7 -0.000000509 0.000000211 0.000000642 7 7 -0.000000950 0.000000326 0.000000627 8 7 -0.000000212 -0.000000134 -0.000000219 9 7 -0.000000321 0.000000317 0.000000268 10 6 -0.000000594 0.000000744 0.000000811 11 6 -0.000000596 0.000000562 0.000000354 12 6 -0.000000242 -0.000000210 0.000000083 13 6 -0.000000185 -0.000000066 -0.000000063 14 6 0.000000248 -0.000000161 -0.000000406 15 6 0.000000587 -0.000000198 -0.000000452 16 6 0.000000430 -0.000000537 -0.000000374 17 6 -0.000000116 -0.000000798 -0.000000365 18 6 0.000000107 -0.000000439 -0.000000555 19 6 -0.000000082 0.000000252 0.000000204 20 6 -0.000000211 -0.000000224 0.000000162 21 6 -0.000000242 -0.000000583 -0.000000433 22 6 -0.000000463 -0.000000179 -0.000000204 23 6 -0.000000262 -0.000000046 0.000000267 24 6 0.000000133 0.000000075 0.000000139 25 6 -0.000000099 0.000000235 -0.000000060 26 6 0.000000399 0.000000037 0.000000006 27 6 0.000000526 0.000000407 0.000000150 28 6 0.000000569 0.000000519 0.000000406 29 6 0.000000466 0.000000353 0.000000116 30 6 0.000000238 0.000000093 -0.000000029 31 6 0.000000026 0.000000194 0.000000010 32 1 -0.000000797 0.000000764 0.000000921 33 1 -0.000000473 0.000000234 0.000000520 34 1 0.000000083 0.000000194 0.000000142 35 1 0.000000137 -0.000000466 -0.000000363 36 1 -0.000000291 -0.000000949 -0.000000637 37 1 -0.000000448 -0.000000702 -0.000000391 38 1 -0.000000528 -0.000000413 -0.000000176 39 1 0.000000294 0.000000402 0.000000221 40 1 0.000000310 0.000000121 0.000000024 41 1 0.000000415 0.000000622 0.000000260 42 1 0.000000591 0.000000471 0.000000177 43 1 0.000000248 -0.000000112 -0.000000099 44 1 -0.000000462 -0.000000197 -0.000000009 45 1 -0.000000467 -0.000000209 0.000000072 46 1 0.000000795 -0.000000082 -0.000000281 47 1 0.000000809 -0.000000416 -0.000000629 48 1 0.000000817 -0.000000184 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000063 Search for a local minimum. Step number 209 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 203 204 205 206 207 208 209 DE= 8.64D-12 DEPred=-6.53D-12 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00223 0.00265 0.00362 0.00447 0.00596 Eigenvalues --- 0.00699 0.00783 0.01177 0.01410 0.01552 Eigenvalues --- 0.01653 0.01754 0.01852 0.01939 0.01982 Eigenvalues --- 0.02028 0.02049 0.02081 0.02144 0.02174 Eigenvalues --- 0.02202 0.02208 0.02218 0.02248 0.02258 Eigenvalues --- 0.02295 0.02354 0.02443 0.02552 0.02641 Eigenvalues --- 0.02838 0.03538 0.03657 0.04526 0.04592 Eigenvalues --- 0.04754 0.04887 0.05113 0.05331 0.05529 Eigenvalues --- 0.05612 0.05641 0.05965 0.06442 0.06966 Eigenvalues --- 0.07134 0.07750 0.08393 0.09088 0.10981 Eigenvalues --- 0.11384 0.12262 0.13284 0.13585 0.13937 Eigenvalues --- 0.14332 0.14594 0.14912 0.15270 0.15463 Eigenvalues --- 0.15558 0.15752 0.15841 0.16058 0.16714 Eigenvalues --- 0.17528 0.18258 0.18724 0.19332 0.19918 Eigenvalues --- 0.20885 0.21083 0.21545 0.21865 0.22193 Eigenvalues --- 0.22421 0.22582 0.22884 0.23054 0.23609 Eigenvalues --- 0.24312 0.24865 0.25086 0.25843 0.26728 Eigenvalues --- 0.27121 0.28092 0.29036 0.29427 0.31006 Eigenvalues --- 0.31363 0.32435 0.32457 0.33340 0.33876 Eigenvalues --- 0.34074 0.34427 0.34517 0.34629 0.35090 Eigenvalues --- 0.35174 0.35326 0.35520 0.35713 0.35804 Eigenvalues --- 0.36179 0.36470 0.36804 0.37075 0.37284 Eigenvalues --- 0.37805 0.38451 0.39334 0.39513 0.41564 Eigenvalues --- 0.42150 0.43412 0.44172 0.44529 0.45305 Eigenvalues --- 0.45920 0.46507 0.46925 0.47034 0.47918 Eigenvalues --- 0.48491 0.48601 0.49149 0.50200 0.50601 Eigenvalues --- 0.51677 0.53131 0.53734 0.54645 0.55231 Eigenvalues --- 0.58969 0.64470 1.25812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.04359028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23073617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93709 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16073 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 0.00000 0.00000 -0.00001 -0.00001 1.17169 D6 -0.94569 -0.00000 0.00000 -0.00001 -0.00001 -0.94570 D7 -3.04304 -0.00000 0.00000 -0.00001 -0.00001 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.012758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932657 6.655190 2 9 0 -2.048456 10.786322 2.831782 3 9 0 2.369587 9.510063 -0.033303 4 8 0 1.063260 8.401867 4.432472 5 7 0 1.116157 11.122834 5.115052 6 7 0 2.082059 10.826794 6.007285 7 7 0 2.796596 12.409259 4.554804 8 7 0 -0.504009 7.371629 6.474172 9 7 0 3.790335 4.335398 11.992560 10 6 0 3.063908 11.625420 5.630488 11 6 0 1.562596 12.059147 4.254261 12 6 0 -0.124547 10.393505 5.118205 13 6 0 -0.076255 9.167879 4.167953 14 6 0 -1.366545 8.305736 4.350766 15 6 0 -1.345547 7.084253 3.427065 16 6 0 -1.491308 7.859257 5.778578 17 6 0 -2.204452 7.262025 8.025259 18 6 0 -0.879869 7.033828 7.754590 19 6 0 3.001856 4.797996 11.275757 20 6 0 0.115778 6.469315 8.673838 21 6 0 -0.119562 6.404968 10.053564 22 6 0 0.820882 5.856423 10.908801 23 6 0 2.028330 5.364747 10.395354 24 6 0 2.278106 5.434435 9.019402 25 6 0 1.328993 5.981825 8.171418 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163762 9.344268 1.971469 28 6 0 1.277957 9.821956 0.674979 29 6 0 0.301312 10.612545 0.089008 30 6 0 -0.827806 10.929821 0.836437 31 6 0 -0.939404 10.449645 2.130137 32 1 0 4.007941 11.647171 6.157363 33 1 0 0.960230 12.445483 3.443396 34 1 0 0.944307 8.018630 5.319622 35 1 0 -2.230678 8.930540 4.106711 36 1 0 -2.751813 7.052562 8.932896 37 1 0 -1.038878 6.806150 10.468497 38 1 0 0.634314 5.812751 11.976571 39 1 0 3.215030 5.056869 8.623783 40 1 0 1.516971 6.032227 7.104691 41 1 0 1.949472 8.739799 2.406814 42 1 0 0.429796 10.968730 -0.926753 43 1 0 -1.624430 11.544372 0.431898 44 1 0 -0.941873 11.060915 4.837144 45 1 0 -0.279915 10.058417 6.145529 46 1 0 -0.449790 6.490514 3.621304 47 1 0 -2.227585 6.459937 3.592030 48 1 0 -1.333192 7.398121 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422766 3.916802 5.538743 2.805775 0.000000 6 N 5.875152 5.210241 6.189115 3.065657 1.347844 7 N 7.611276 5.392334 5.444116 4.367907 2.189211 8 N 2.554530 5.226132 7.428168 2.772410 4.306237 9 N 9.348537 12.634309 13.168791 9.007110 10.025997 10 C 7.164589 5.888388 6.085667 3.978584 2.076536 11 C 6.596571 4.084511 5.052947 3.695510 1.347943 12 C 4.077568 3.013878 5.791304 2.418210 1.439193 13 C 4.024876 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720679 3.814938 5.626803 2.923919 5.021894 16 C 1.737434 4.190672 7.170051 2.938068 4.229666 17 C 1.715597 6.278313 9.534985 4.988517 5.865287 18 C 2.543125 6.299273 8.794429 4.084574 5.260347 19 C 8.189819 11.518091 12.267770 7.973493 9.028494 20 C 3.982412 7.579584 9.494215 4.756224 5.943144 21 C 4.703172 8.664354 10.843540 6.081393 6.940761 22 C 6.076482 9.888137 11.639468 6.962820 7.835164 23 C 6.764797 10.159788 11.227510 6.761022 7.865698 24 C 6.291201 9.254646 9.928271 5.596555 6.996567 25 C 4.975423 7.937385 8.991594 4.461719 5.984701 26 C 5.246046 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629547 29 C 7.818349 3.615856 2.346953 4.932884 5.117176 30 C 6.893054 2.343497 3.604925 4.785202 4.703488 31 C 5.569075 1.354863 4.063583 3.674889 3.686222 32 H 7.937938 6.962794 6.750983 4.709394 3.118294 33 H 6.803108 3.489854 4.763445 4.164098 2.137323 34 H 4.155317 4.775574 5.736690 0.973682 3.115680 35 H 2.840152 2.258888 6.215947 3.351961 4.126040 36 H 2.453374 7.187438 10.614178 6.052208 6.790010 37 H 4.428950 8.670666 11.367348 6.587784 7.206754 38 H 6.778183 10.749923 12.685360 7.987549 8.689626 39 H 7.116375 9.699391 9.771942 5.778080 7.315216 40 H 4.911493 7.319252 7.985816 3.600250 5.480291 41 H 6.564639 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082619 43 H 7.323763 2.552230 4.506329 5.753574 5.442467 44 H 4.157455 2.306818 6.090334 3.354826 2.077632 45 H 3.481513 3.826030 6.745259 2.735478 2.035653 46 H 4.211272 4.651134 5.515679 2.569160 5.112911 47 H 3.483174 4.396325 6.601538 3.912429 5.936566 48 H 4.615694 3.492192 4.898575 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340955 6.321051 0.000000 9 N 8.993327 11.022475 7.623168 0.000000 10 C 1.320533 1.357555 5.615743 9.702993 0.000000 11 C 2.204910 1.317445 5.583160 11.157973 2.082320 12 C 2.418122 3.593573 3.333823 9.964122 3.456341 13 C 3.285340 4.348503 2.954341 9.976365 4.247251 14 C 4.581774 5.849127 2.474950 10.037630 5.682157 15 C 5.693208 6.839944 3.174214 10.358629 6.702280 16 C 4.650541 6.370735 1.302456 8.884081 5.912352 17 C 5.929079 7.971735 2.304212 7.761578 7.247742 18 C 5.119832 7.256052 1.376535 6.859499 6.414663 19 C 8.059108 10.156016 6.478417 1.161681 8.859268 20 C 5.473974 7.709486 2.456998 5.391649 6.673745 21 C 6.385300 8.648229 3.727503 4.830126 7.546602 22 C 7.093660 9.338971 4.870022 3.507948 8.134684 23 C 7.006568 9.182996 5.080943 2.591387 7.935515 24 C 6.179710 8.297568 4.239231 3.512035 7.101445 25 C 5.359506 7.519686 2.858688 4.834258 6.427785 26 C 4.036588 4.305300 4.417426 11.320625 4.632351 27 C 4.396472 4.328273 5.191060 11.506951 4.711967 28 C 5.485413 4.904431 6.542945 12.825832 5.567690 29 C 6.184089 5.421989 7.205720 13.902172 6.274222 30 C 5.934273 5.399193 6.674551 13.757642 6.213874 31 C 4.929884 4.865881 5.341759 12.530835 5.446229 32 H 2.098706 2.148565 6.224011 9.357291 1.081327 33 H 3.232983 2.146807 6.088808 12.119041 3.143459 34 H 3.106951 4.826339 1.961941 8.135979 4.195031 35 H 5.080124 6.129907 3.319105 10.934100 6.133263 36 H 6.794876 8.868300 3.346603 7.716490 8.101823 37 H 6.768179 9.004303 4.069458 5.634597 7.966464 38 H 7.928996 10.162284 5.831147 3.484723 8.942193 39 H 6.435970 8.413639 4.879569 3.492872 7.220008 40 H 4.950909 6.986123 2.505178 5.651431 5.987495 41 H 4.163714 4.335484 4.943163 10.708597 4.467757 42 H 7.129586 6.142014 8.281595 14.906473 7.096985 43 H 6.733343 6.106706 7.428068 14.660760 7.000887 44 H 3.250877 3.984206 4.059854 10.900749 4.122419 45 H 2.487657 4.185904 2.716073 9.138252 3.728528 46 H 5.559360 6.814837 2.986329 9.628141 6.538361 47 H 6.593628 7.846259 3.479748 10.549783 7.670556 48 H 6.047746 6.848023 4.177150 11.314929 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511768 1.501186 2.480221 17 C 7.171015 4.752172 4.800032 3.910668 4.681102 18 C 6.593312 4.336873 4.250168 3.666145 4.352800 19 C 10.202802 8.888170 8.893341 8.907450 9.258988 20 C 7.271325 5.300902 5.255676 4.925310 5.481081 21 C 8.272322 6.345567 6.501997 6.139201 6.773105 22 C 9.127257 7.416870 7.563704 7.334289 7.885262 23 C 9.096423 7.600763 7.594315 7.530713 7.930750 24 C 8.191784 6.751626 6.558824 6.582098 6.864910 25 C 7.234123 5.558581 5.305978 5.221482 5.556744 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569423 3.558453 2.528498 3.625198 3.677371 28 C 4.230520 4.694245 3.802969 4.775324 4.685270 29 C 4.586157 5.051946 4.343663 5.125007 5.128704 30 C 4.320986 4.372156 3.842951 4.418888 4.665598 31 C 3.655462 3.097692 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175452 6.581344 7.545500 33 H 1.081482 2.862226 3.513114 4.834739 5.836065 34 H 4.224104 2.612098 1.920590 2.522133 3.114204 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097508 5.711068 5.859851 4.948265 5.682672 37 H 8.542738 6.506209 6.797151 6.307358 7.053592 38 H 9.975632 8.282293 8.528559 8.268695 8.867391 39 H 8.417550 7.205660 6.898361 7.057241 7.205208 40 H 6.667143 5.065714 4.582043 4.589948 4.777626 41 H 3.818482 3.793144 2.718168 3.868246 3.826080 42 H 5.414347 6.097516 5.427263 6.178235 6.098912 43 H 5.003258 5.053277 4.690700 5.090460 5.379726 44 H 2.758366 1.091994 2.186480 2.829827 4.238527 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954830 4.192832 2.758014 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265878 6.742932 27 C 4.873268 7.233877 6.554315 10.517460 7.367862 28 C 6.129253 8.526842 7.908903 11.857001 8.750577 29 C 6.570030 8.971562 8.541870 12.893614 9.534154 30 C 5.856054 8.187005 7.939919 12.698228 9.067047 31 C 4.508418 6.820098 6.580716 11.450635 7.731524 32 H 6.688312 7.830222 6.908311 8.609376 6.949229 33 H 5.700577 7.607688 7.159494 11.135446 7.986564 34 H 2.483599 4.219906 3.197893 7.076830 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596303 2.148630 41 H 4.897256 7.141836 6.286033 9.762350 6.913257 42 H 7.636815 10.040789 9.621039 13.913831 10.607295 43 H 6.494981 8.736936 8.632565 13.583276 9.834333 44 H 3.382128 5.117592 4.973204 9.809836 6.076318 45 H 2.537406 3.880339 3.478097 8.047440 4.408013 46 H 2.758994 4.803008 4.190967 8.565578 5.084134 47 H 2.698369 4.505264 4.412776 9.441862 5.596089 48 H 3.433132 5.713487 5.405730 10.231502 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050686 9.006036 7.897750 6.689881 27 C 8.695209 9.599924 9.356597 8.136456 7.054977 28 C 10.079023 10.984783 10.719862 9.480507 8.422933 29 C 10.824658 11.830409 11.693705 10.510588 9.371502 30 C 10.292295 11.397809 11.423680 10.334741 9.106943 31 C 8.933770 10.062864 10.147780 9.108604 7.848830 32 H 7.726407 8.140410 7.832514 7.055613 6.582502 33 H 9.019318 9.958283 9.980349 9.054470 8.016798 34 H 5.113308 5.994104 5.829344 4.705895 3.525521 35 H 6.797086 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254303 5.276103 5.284496 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048279 8.672598 7.399983 6.420442 42 H 11.903658 12.898410 12.733815 11.531291 10.414149 43 H 11.011564 12.169544 12.280100 11.238609 9.978217 44 H 7.040247 8.188959 8.494830 7.714715 6.486245 45 H 5.352209 6.446493 6.739402 6.015299 4.828190 46 H 6.441299 7.424573 7.300423 6.139721 4.911860 47 H 6.796926 7.949372 8.099227 7.128062 5.817958 48 H 7.831938 8.930472 8.926175 7.808719 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560075 6.390677 7.185714 7.225739 33 H 3.025405 3.438827 3.827267 3.878886 3.505787 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309339 9.596967 10.010465 9.180827 37 H 8.314895 9.137459 10.505989 11.136362 10.479781 38 H 10.029709 10.623277 12.008912 12.824316 12.346044 39 H 8.121713 8.175743 9.467934 10.592340 10.558355 40 H 5.868466 6.119179 7.467286 8.466224 8.293095 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670071 4.771210 5.480183 5.254125 47 H 4.008766 4.737808 5.665791 5.992549 5.434385 48 H 2.662392 3.192077 3.949806 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822237 4.808067 0.000000 35 H 2.807475 7.106731 4.793402 3.518987 0.000000 36 H 7.816811 8.631818 8.543855 5.258358 5.204848 37 H 9.100176 8.215336 9.227706 5.649252 6.812176 38 H 10.996802 8.904212 10.812698 7.019755 8.936638 39 H 9.407911 7.081243 9.301190 4.984544 8.066288 40 H 7.091795 6.215300 7.405734 2.731339 5.606512 41 H 3.368342 5.172690 3.973058 3.164632 4.516601 42 H 3.389504 7.965432 4.643314 6.927122 6.047157 43 H 2.133472 8.032131 4.069593 6.551269 4.550154 44 H 2.775166 5.156291 2.734512 3.611920 2.594812 45 H 4.087953 4.572745 3.812816 2.518248 3.038809 46 H 4.258876 7.272831 6.122211 2.676365 3.059560 47 H 4.440081 8.507063 6.783142 3.933828 2.523645 48 H 3.086975 7.800566 5.644994 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299329 4.955672 4.297981 0.000000 40 H 4.754570 4.294941 4.956054 2.478379 0.000000 41 H 8.218186 8.812490 10.093439 7.335960 5.439490 42 H 11.075725 12.220303 13.896824 11.572397 9.489737 43 H 9.680615 11.114267 13.085598 11.515860 9.207514 44 H 6.009822 7.058652 8.999945 8.225998 6.039486 45 H 4.786946 5.462721 7.270664 6.585732 4.512095 46 H 5.816203 6.879732 8.452522 6.364828 4.026433 47 H 5.399154 6.987037 8.883122 7.543818 5.152032 48 H 6.713365 8.115236 9.923416 8.071536 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505813 6.443052 6.090449 4.754890 4.373843 47 H 4.904112 6.914499 6.016785 4.936838 4.823156 48 H 3.546363 5.176248 4.590449 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085946292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711792469 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000014 -0.000008 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000813 -0.000000607 2 9 -0.000000030 -0.000000327 -0.000000256 3 9 0.000000765 0.000000848 0.000000424 4 8 0.000000224 0.000000225 0.000000101 5 7 -0.000000548 0.000000221 0.000000248 6 7 -0.000000562 0.000000302 0.000000567 7 7 -0.000000863 0.000000545 0.000000706 8 7 0.000000178 -0.000000309 -0.000000282 9 7 -0.000000178 0.000000295 0.000000311 10 6 -0.000000739 0.000000673 0.000000626 11 6 -0.000000429 0.000000462 0.000000486 12 6 -0.000000394 -0.000000120 0.000000001 13 6 0.000000124 0.000000010 -0.000000033 14 6 0.000000260 -0.000000291 -0.000000312 15 6 0.000000652 -0.000000252 -0.000000429 16 6 -0.000000043 -0.000000415 -0.000000395 17 6 -0.000000250 -0.000000731 -0.000000582 18 6 -0.000000125 -0.000000422 -0.000000219 19 6 -0.000000424 0.000000292 0.000000079 20 6 -0.000000025 -0.000000320 -0.000000201 21 6 -0.000000303 -0.000000457 -0.000000150 22 6 -0.000000221 -0.000000332 -0.000000142 23 6 -0.000000115 0.000000002 0.000000019 24 6 -0.000000007 0.000000177 0.000000254 25 6 0.000000208 -0.000000028 0.000000075 26 6 0.000000235 0.000000123 0.000000024 27 6 0.000000414 0.000000442 0.000000231 28 6 0.000000546 0.000000556 0.000000275 29 6 0.000000478 0.000000389 0.000000147 30 6 0.000000275 0.000000070 -0.000000034 31 6 0.000000151 -0.000000082 -0.000000091 32 1 -0.000000818 0.000000766 0.000000893 33 1 -0.000000501 0.000000247 0.000000439 34 1 0.000000147 0.000000132 0.000000071 35 1 0.000000129 -0.000000467 -0.000000442 36 1 -0.000000266 -0.000000938 -0.000000653 37 1 -0.000000505 -0.000000645 -0.000000369 38 1 -0.000000551 -0.000000381 -0.000000180 39 1 0.000000140 0.000000439 0.000000273 40 1 0.000000244 0.000000143 0.000000023 41 1 0.000000499 0.000000577 0.000000301 42 1 0.000000585 0.000000481 0.000000187 43 1 0.000000209 -0.000000073 -0.000000133 44 1 -0.000000486 -0.000000205 -0.000000052 45 1 -0.000000473 -0.000000194 0.000000052 46 1 0.000000801 -0.000000045 -0.000000283 47 1 0.000000821 -0.000000418 -0.000000596 48 1 0.000000797 -0.000000153 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000938 RMS 0.000000408 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 0.000000039 Search for a local minimum. Step number 210 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 111 113 114 115 117 118 120 121 122 123 124 125 126 127 128 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 159 160 161 162 163 164 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 199 200 201 203 204 205 206 207 209 210 DE= 1.96D-11 DEPred=-1.01D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00026 0.00078 0.00211 0.00277 0.00385 Eigenvalues --- 0.00650 0.00727 0.00765 0.01135 0.01383 Eigenvalues --- 0.01563 0.01596 0.01796 0.01841 0.01910 Eigenvalues --- 0.01968 0.02010 0.02056 0.02071 0.02128 Eigenvalues --- 0.02151 0.02179 0.02199 0.02217 0.02233 Eigenvalues --- 0.02253 0.02274 0.02379 0.02437 0.02548 Eigenvalues --- 0.02760 0.03343 0.03580 0.03983 0.04159 Eigenvalues --- 0.04289 0.04737 0.05117 0.05200 0.05444 Eigenvalues --- 0.05527 0.05681 0.05942 0.06041 0.06398 Eigenvalues --- 0.06683 0.07138 0.07863 0.08644 0.10070 Eigenvalues --- 0.10795 0.11575 0.12288 0.12682 0.13539 Eigenvalues --- 0.13716 0.14297 0.14498 0.14829 0.15003 Eigenvalues --- 0.15399 0.15760 0.15860 0.15971 0.16003 Eigenvalues --- 0.16809 0.17241 0.18305 0.19051 0.19619 Eigenvalues --- 0.20278 0.20380 0.20959 0.21281 0.21942 Eigenvalues --- 0.22188 0.22314 0.22807 0.22953 0.23591 Eigenvalues --- 0.24241 0.24668 0.24779 0.25296 0.25866 Eigenvalues --- 0.26564 0.27170 0.28446 0.28634 0.30094 Eigenvalues --- 0.30403 0.31434 0.31758 0.32268 0.32637 Eigenvalues --- 0.33152 0.33508 0.33969 0.34311 0.34455 Eigenvalues --- 0.34995 0.35092 0.35271 0.35393 0.35603 Eigenvalues --- 0.35769 0.35951 0.36071 0.36421 0.36646 Eigenvalues --- 0.37505 0.37912 0.38195 0.39816 0.40376 Eigenvalues --- 0.40820 0.42752 0.44217 0.44870 0.44951 Eigenvalues --- 0.45562 0.45833 0.46326 0.46769 0.47517 Eigenvalues --- 0.48041 0.48716 0.48891 0.50424 0.51177 Eigenvalues --- 0.51689 0.53326 0.54572 0.55760 0.57693 Eigenvalues --- 0.62955 0.65725 1.28642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.70406396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.58357160D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00001 0.00001 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 0.00000 0.00000 0.00001 0.00001 2.52871 R5 2.64240 0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00001 0.00001 2.54707 R8 2.54724 0.00000 0.00000 -0.00001 -0.00001 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00001 -0.00001 2.48960 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04342 R17 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70175 R33 2.64775 0.00000 0.00000 -0.00001 -0.00001 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00001 -0.00001 2.61627 R36 2.05125 0.00000 0.00000 -0.00001 -0.00001 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61815 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00001 0.00001 2.61993 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62001 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04855 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10022 0.00000 0.00000 0.00001 0.00001 2.10023 A5 2.26390 -0.00000 0.00000 -0.00002 -0.00002 2.26389 A6 1.78351 -0.00000 0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21157 0.00000 0.00000 0.00001 0.00001 2.21158 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00001 -0.00001 1.91234 A17 1.85490 -0.00000 0.00000 -0.00001 -0.00001 1.85489 A18 1.92671 -0.00000 0.00000 0.00001 0.00001 1.92672 A19 1.91590 -0.00000 0.00000 0.00001 0.00001 1.91591 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.774046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989575 7.932689 6.655201 2 9 0 -2.048420 10.786343 2.831805 3 9 0 2.369534 9.509964 -0.033357 4 8 0 1.063300 8.401884 4.432484 5 7 0 1.116175 11.122878 5.115049 6 7 0 2.082111 10.826868 6.007261 7 7 0 2.796534 12.409380 4.554771 8 7 0 -0.503997 7.371641 6.474180 9 7 0 3.790274 4.335297 11.992563 10 6 0 3.063913 11.625539 5.630438 11 6 0 1.562543 12.059223 4.254262 12 6 0 -0.124515 10.393524 5.118227 13 6 0 -0.076218 9.167904 4.167969 14 6 0 -1.366514 8.305755 4.350768 15 6 0 -1.345503 7.084268 3.427070 16 6 0 -1.491295 7.859274 5.778583 17 6 0 -2.204441 7.262049 8.025268 18 6 0 -0.879862 7.033841 7.754598 19 6 0 3.001799 4.797911 11.275765 20 6 0 0.115775 6.469306 8.673848 21 6 0 -0.119578 6.404933 10.053567 22 6 0 0.820846 5.856361 10.908800 23 6 0 2.028291 5.364679 10.395357 24 6 0 2.278085 5.434391 9.019411 25 6 0 1.328991 5.981815 8.171431 26 6 0 0.036630 9.654023 2.730903 27 6 0 1.163769 9.344253 1.971465 28 6 0 1.277929 9.821896 0.674952 29 6 0 0.301267 10.612470 0.088981 30 6 0 -0.827828 10.929774 0.836431 31 6 0 -0.939394 10.449638 2.130144 32 1 0 4.007961 11.647328 6.157290 33 1 0 0.960129 12.445538 3.443427 34 1 0 0.944351 8.018652 5.319634 35 1 0 -2.230642 8.930566 4.106704 36 1 0 -2.751800 7.052583 8.932901 37 1 0 -1.038891 6.806118 10.468499 38 1 0 0.634268 5.812667 11.976567 39 1 0 3.215009 5.056828 8.623793 40 1 0 1.516983 6.032236 7.104707 41 1 0 1.949491 8.739797 2.406810 42 1 0 0.429729 10.968618 -0.926798 43 1 0 -1.624454 11.544320 0.431894 44 1 0 -0.941851 11.060925 4.837187 45 1 0 -0.279850 10.058438 6.145554 46 1 0 -0.449751 6.490530 3.621343 47 1 0 -2.227550 6.459959 3.592019 48 1 0 -1.333117 7.398136 2.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862867 0.000000 3 F 8.714623 5.418175 0.000000 4 O 4.646118 4.234456 4.783077 0.000000 5 N 5.422781 3.916774 5.538817 2.805798 0.000000 6 N 5.875210 5.210225 6.189177 3.065688 1.347849 7 N 7.611283 5.392257 5.444251 4.367960 2.189202 8 N 2.554534 5.226120 7.428166 2.772426 4.306272 9 N 9.348530 12.634311 13.168843 9.007126 10.026079 10 C 7.164635 5.888340 6.085754 3.978630 2.076530 11 C 6.596557 4.084441 5.053081 3.695555 1.347939 12 C 4.077569 3.013875 5.791353 2.418217 1.439193 13 C 4.024889 2.879976 4.873382 1.398304 2.478040 14 C 2.843223 2.987568 5.884618 2.433087 3.831977 15 C 3.720702 3.814943 5.626727 2.923918 5.021902 16 C 1.737438 4.190659 7.170037 2.938089 4.229691 17 C 1.715598 6.278300 9.534979 4.988533 5.865311 18 C 2.543127 6.299261 8.794430 4.084589 5.260381 19 C 8.189811 11.518094 12.267821 7.973512 9.028577 20 C 3.982414 7.579579 9.494233 4.756242 5.943197 21 C 4.703170 8.664354 10.843566 6.081413 6.940824 22 C 6.076476 9.888138 11.639504 6.962841 7.835240 23 C 6.764793 10.159790 11.227551 6.761041 7.865778 24 C 6.291202 9.254648 9.928306 5.596572 6.996640 25 C 4.975427 7.937380 8.991614 4.461733 5.984755 26 C 5.246048 2.374819 3.619990 2.348888 3.001184 27 C 6.417177 3.624633 2.345345 2.637189 3.612187 28 C 7.585781 4.080045 1.338136 4.022629 4.629598 29 C 7.818319 3.615846 2.346959 4.932890 5.117222 30 C 6.893022 2.343488 3.604930 4.785205 4.703511 31 C 5.569059 1.354857 4.063586 3.674894 3.686228 32 H 7.938008 6.962750 6.751065 4.709447 3.118291 33 H 6.803048 3.489753 4.763617 4.164134 2.137311 34 H 4.155346 4.775572 5.736696 0.973680 3.115703 35 H 2.840172 2.258867 6.215901 3.351968 4.126036 36 H 2.453374 7.187426 10.614169 6.052219 6.790032 37 H 4.428947 8.670665 11.367371 6.587803 7.206813 38 H 6.778176 10.749928 12.685402 7.987572 8.689707 39 H 7.116375 9.699389 9.771975 5.778090 7.315282 40 H 4.911502 7.319244 7.985824 3.600256 5.480331 41 H 6.564649 4.511348 2.593070 2.236710 3.702439 42 H 8.854107 4.505723 2.586262 5.975904 6.082674 43 H 7.323727 2.552224 4.506330 5.753576 5.442481 44 H 4.157428 2.306826 6.090398 3.354835 2.077623 45 H 3.481545 3.826045 6.745295 2.735477 2.035647 46 H 4.211274 4.651142 5.515631 2.569153 5.112918 47 H 3.483203 4.396318 6.601444 3.912435 5.936576 48 H 4.615721 3.492208 4.898460 3.310894 5.229905 6 7 8 9 10 6 N 0.000000 7 N 2.263729 0.000000 8 N 4.341032 6.321111 0.000000 9 N 8.993451 11.022662 7.623168 0.000000 10 C 1.320532 1.357556 5.615828 9.703188 0.000000 11 C 2.204916 1.317441 5.583193 11.158096 2.082320 12 C 2.418133 3.593561 3.333826 9.964144 3.456341 13 C 3.285352 4.348504 2.954347 9.976377 4.247258 14 C 4.581811 5.849130 2.474951 10.037630 5.682183 15 C 5.693239 6.839956 3.174207 10.358605 6.702307 16 C 4.650606 6.370766 1.302458 8.884082 5.912412 17 C 5.929150 7.971770 2.304213 7.761566 7.247814 18 C 5.119915 7.256115 1.376537 6.859493 6.414757 19 C 8.059236 10.156198 6.478419 1.161681 8.859462 20 C 5.474077 7.709588 2.457004 5.391642 6.673875 21 C 6.385416 8.648343 3.727507 4.830118 7.546748 22 C 7.093788 9.339116 4.870025 3.507944 8.134855 23 C 7.006696 9.183161 5.080945 2.591385 7.935699 24 C 6.179827 8.297727 4.239235 3.512030 7.101618 25 C 5.359605 7.519808 2.858693 4.834250 6.427925 26 C 4.036592 4.305294 4.417427 11.320646 4.632345 27 C 4.396492 4.328325 5.191058 11.506979 4.711995 28 C 5.485453 4.904511 6.542939 12.825870 5.567738 29 C 6.184126 5.422041 7.205705 13.902206 6.274255 30 C 5.934292 5.399193 6.674533 13.757662 6.213875 31 C 4.929891 4.865857 5.341749 12.530851 5.446216 32 H 2.098704 2.148568 6.224121 9.357542 1.081330 33 H 3.232983 2.146806 6.088806 12.119136 3.143458 34 H 3.106993 4.826396 1.961966 8.135991 4.195090 35 H 5.080149 6.129878 3.319110 10.934107 6.133266 36 H 6.794947 8.868332 3.346599 7.716469 8.101895 37 H 6.768288 9.004399 4.069461 5.634586 7.966595 38 H 7.929129 10.162434 5.831150 3.484716 8.942371 39 H 6.436075 8.413803 4.879570 3.492871 7.220177 40 H 4.950986 6.986229 2.505181 5.651423 5.987612 41 H 4.163736 4.335558 4.943172 10.708630 4.467798 42 H 7.129630 6.142081 8.281579 14.906511 7.097029 43 H 6.733356 6.106683 7.428048 14.660776 7.000875 44 H 3.250877 3.984170 4.059838 10.900756 4.122400 45 H 2.487664 4.185888 2.716085 9.138258 3.728525 46 H 5.559384 6.814869 2.986298 9.628092 6.538395 47 H 6.593669 7.846268 3.479748 10.549764 7.670590 48 H 6.047748 6.848005 4.177137 11.314894 6.911482 11 12 13 14 15 11 C 0.000000 12 C 2.523321 0.000000 13 C 3.324561 1.551601 0.000000 14 C 4.762059 2.547613 1.562556 0.000000 15 C 5.821610 3.911777 2.549815 1.531565 0.000000 16 C 5.411936 2.954079 2.511779 1.501190 2.480222 17 C 7.171021 4.752171 4.800039 3.910677 4.681111 18 C 6.593342 4.336874 4.250174 3.666149 4.352799 19 C 10.202922 8.888194 8.893356 8.907452 9.258967 20 C 7.271386 5.300913 5.255686 4.925317 5.481076 21 C 8.272391 6.345586 6.502011 6.139208 6.773097 22 C 9.127349 7.416893 7.563719 7.334293 7.885246 23 C 9.096531 7.600786 7.594329 7.530715 7.930730 24 C 8.191889 6.751646 6.558837 6.582101 6.864893 25 C 7.234200 5.558589 5.305986 5.221485 5.556733 26 C 3.230173 2.504425 1.521251 2.531917 2.999763 27 C 3.569487 3.558476 2.528497 3.625175 3.677331 28 C 4.230614 4.694283 3.802971 4.775289 4.685206 29 C 4.586227 5.051984 4.343663 5.124964 5.128635 30 C 4.321006 4.372184 3.842948 4.418849 4.665545 31 C 3.655452 3.097711 2.557469 3.116061 3.629415 32 H 3.125899 4.441737 5.175467 6.581383 7.545541 33 H 1.081478 2.862196 3.513098 4.834701 5.836045 34 H 4.224144 2.612098 1.920592 2.522147 3.114210 35 H 4.919198 2.756664 2.168323 1.093926 2.157357 36 H 8.097510 5.711065 5.859855 4.948272 5.682680 37 H 8.542792 6.506226 6.797164 6.307366 7.053587 38 H 9.975728 8.282321 8.528576 8.268701 8.867376 39 H 8.417658 7.205674 6.898368 7.057238 7.205186 40 H 6.667210 5.065714 4.582045 4.589948 4.777616 41 H 3.818559 3.793164 2.718171 3.868237 3.826054 42 H 5.414431 6.097560 5.427265 6.178190 6.098835 43 H 5.003256 5.053302 4.690698 5.090424 5.379680 44 H 2.758331 1.091992 2.186482 2.829824 4.238533 45 H 3.312784 1.091702 2.178385 2.733860 4.167908 46 H 5.954851 4.192827 2.758017 2.160453 1.092080 47 H 6.793756 4.714340 3.506126 2.173488 1.093150 48 H 5.798493 4.234340 2.812089 2.169761 1.092939 16 17 18 19 20 16 C 0.000000 17 C 2.431635 0.000000 18 C 2.227066 1.371077 0.000000 19 C 7.731678 6.613822 5.697832 0.000000 20 C 3.591273 2.536237 1.467996 4.229973 0.000000 21 C 4.719343 3.032374 2.501762 3.717430 1.401127 22 C 5.973005 4.409431 3.771984 2.451843 2.422362 23 C 6.318630 5.208969 4.268145 1.429707 2.800270 24 C 5.530935 4.941831 3.759071 2.453569 2.421992 25 C 4.147841 3.761051 2.481842 3.719785 1.400701 26 C 3.852795 6.226897 5.739584 10.265900 6.742943 27 C 4.873261 7.233875 6.554316 10.517489 7.367873 28 C 6.129236 8.526832 7.908900 11.857040 8.750589 29 C 6.570003 8.971541 8.541858 12.893646 9.534158 30 C 5.856025 8.186981 7.939902 12.698247 9.067043 31 C 4.508402 6.820085 6.580706 11.450651 7.731526 32 H 6.688392 7.830323 6.908434 8.609626 6.949395 33 H 5.700548 7.607650 7.159485 11.135535 7.986588 34 H 2.483628 4.219928 3.197914 7.076846 3.786524 35 H 2.118840 4.259082 4.327737 9.790440 5.694057 36 H 3.491324 1.080405 2.211991 6.608817 2.937738 37 H 4.827951 2.745133 2.728077 4.583858 2.160432 38 H 6.864519 5.076588 4.648535 2.669468 3.407046 39 H 6.172375 5.881468 4.629475 2.673098 3.406296 40 H 3.761172 4.026025 2.677767 4.596298 2.148632 41 H 4.897263 7.141846 6.286044 9.762386 6.913278 42 H 7.636785 10.040767 9.621025 13.913867 10.607298 43 H 6.494950 8.736908 8.632545 13.583291 9.834326 44 H 3.382113 5.117564 4.973182 9.809843 6.076308 45 H 2.537438 3.880357 3.478107 8.047449 4.408022 46 H 2.758978 4.802992 4.190940 8.565531 5.084101 47 H 2.698373 4.505283 4.412784 9.441845 5.596092 48 H 3.433132 5.713497 5.405724 10.231471 6.524683 21 22 23 24 25 21 C 0.000000 22 C 1.384469 0.000000 23 C 2.410870 1.401178 0.000000 24 C 2.785717 2.423096 1.400172 0.000000 25 C 2.412429 2.786959 2.411580 1.385468 0.000000 26 C 8.012639 9.050704 9.006055 7.897768 6.689892 27 C 8.695225 9.599945 9.356621 8.136477 7.054989 28 C 10.079041 10.984810 10.719892 9.480533 8.422947 29 C 10.824668 11.830428 11.693729 10.510609 9.371510 30 C 10.292298 11.397819 11.423693 10.334751 9.106942 31 C 8.933776 10.062875 10.147793 9.108615 7.848832 32 H 7.726594 8.140630 7.832750 7.055834 6.582681 33 H 9.019347 9.958336 9.980424 9.054545 8.016845 34 H 5.113330 5.994125 5.829361 4.705911 3.525535 35 H 6.797101 8.064170 8.390543 7.529047 6.155333 36 H 2.933246 4.254283 5.276084 5.284484 4.287101 37 H 1.085474 2.134134 3.389794 3.870893 3.400420 38 H 2.148719 1.084825 2.155045 3.404409 3.871732 39 H 3.870544 3.404780 2.154416 1.084848 2.148789 40 H 3.393083 3.871262 3.396387 2.145410 1.084336 41 H 8.258663 9.048308 8.672629 7.400012 6.420463 42 H 11.903670 12.898431 12.733841 11.531312 10.414156 43 H 11.011563 12.169550 12.280110 11.238616 9.978213 44 H 7.040242 8.188962 8.494835 7.714718 6.486237 45 H 5.352228 6.446511 6.739415 6.015305 4.828189 46 H 6.441261 7.424528 7.300376 6.139679 4.911824 47 H 6.796923 7.949361 8.099211 7.128051 5.817957 48 H 7.831924 8.930450 8.926146 7.808690 6.529216 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407475 1.386406 0.000000 29 C 2.822837 2.428174 1.386448 0.000000 30 C 2.442100 2.787227 2.384885 1.390762 0.000000 31 C 1.395184 2.381249 2.725466 2.394181 1.384439 32 H 5.611137 5.560100 6.390720 7.185742 7.225737 33 H 3.025408 3.438911 3.827394 3.878988 3.505818 34 H 3.193732 3.607714 4.993600 5.873771 5.631551 35 H 2.748952 4.031427 4.988131 5.038002 4.081593 36 H 7.280633 8.309334 9.596954 10.010442 9.180801 37 H 8.314908 9.137473 10.506004 11.136370 10.479781 38 H 10.029730 10.623302 12.008943 12.824340 12.346058 39 H 8.121726 8.175761 9.467958 10.592359 10.558363 40 H 5.868471 6.119182 7.467290 8.466223 8.293088 41 H 2.144733 1.082706 2.149713 3.405272 3.869831 42 H 3.906592 3.402544 2.144765 1.084043 2.166087 43 H 3.408499 3.871015 3.383733 2.166642 1.084403 44 H 2.715369 3.948792 4.877172 4.928683 4.004529 45 H 3.453050 4.474049 5.692988 6.109561 5.407985 46 H 3.322218 3.670051 4.771173 5.480146 5.254099 47 H 4.008750 4.737762 5.665711 5.992457 5.434311 48 H 2.662367 3.192007 3.949707 4.272357 3.887304 31 32 33 34 35 31 C 0.000000 32 H 6.490662 0.000000 33 H 3.052297 4.158302 0.000000 34 H 4.430693 4.822309 4.808090 0.000000 35 H 2.807435 7.106748 4.793327 3.519001 0.000000 36 H 7.816796 8.631921 8.543811 5.258376 5.204864 37 H 9.100181 8.215506 9.227718 5.649273 6.812194 38 H 10.996816 8.904440 10.812754 7.019777 8.936652 39 H 9.407919 7.081462 9.301274 4.984551 8.066291 40 H 7.091792 6.215451 7.405775 2.731344 5.606517 41 H 3.368346 5.172730 3.973151 3.164633 4.516585 42 H 3.389503 7.965469 4.643434 6.927124 6.047096 43 H 2.133469 8.032115 4.069594 6.551267 4.550099 44 H 2.775204 5.156276 2.734456 3.611917 2.594806 45 H 4.087977 4.572749 3.812779 2.518242 3.038848 46 H 4.258868 7.272880 6.122216 2.676353 3.059562 47 H 4.440041 8.507115 6.783106 3.933844 2.523650 48 H 3.086945 7.800567 5.644963 3.769871 2.476805 36 37 38 39 40 36 H 0.000000 37 H 2.313625 0.000000 38 H 4.718766 2.461844 0.000000 39 H 6.299317 4.955665 4.297977 0.000000 40 H 4.754568 4.294937 4.956049 2.478373 0.000000 41 H 8.218193 8.812511 10.093470 7.335984 5.439502 42 H 11.075700 12.220312 13.896852 11.572416 9.489734 43 H 9.680586 11.114264 13.085608 11.515866 9.207504 44 H 6.009792 7.058646 8.999951 8.225999 6.039473 45 H 4.786962 5.462744 7.270687 6.585728 4.512083 46 H 5.816183 6.879696 8.452477 6.364784 4.026400 47 H 5.399172 6.987038 8.883109 7.543803 5.152034 48 H 6.713376 8.115230 9.923395 8.071499 5.684129 41 42 43 44 45 41 H 0.000000 42 H 4.288387 0.000000 43 H 4.953658 2.529258 0.000000 44 H 4.433309 5.925645 4.483996 0.000000 45 H 4.548295 7.165898 6.054892 1.776247 0.000000 46 H 3.505802 6.443007 6.090427 4.754887 4.373840 47 H 4.904085 6.914394 6.016714 4.936837 4.823187 48 H 3.546304 5.176145 4.590401 4.427832 4.729076 46 47 48 46 H 0.000000 47 H 1.778304 0.000000 48 H 1.773250 1.774427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340532 0.0735354 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5039485057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4665331935 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000095 0.000000 0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001757 -0.000001361 -0.000001637 2 9 -0.000004553 0.000000807 0.000002430 3 9 -0.000002032 0.000002355 0.000002592 4 8 -0.000002149 0.000003825 -0.000001061 5 7 -0.000003271 -0.000002501 0.000004041 6 7 -0.000004121 0.000001116 -0.000004653 7 7 0.000005093 0.000002577 0.000001680 8 7 -0.000002100 0.000000226 -0.000000734 9 7 -0.000000271 0.000000287 0.000000855 10 6 0.000002177 0.000002493 0.000001843 11 6 -0.000000698 -0.000001746 0.000001652 12 6 0.000002936 -0.000000525 -0.000000101 13 6 -0.000001369 -0.000004173 -0.000000125 14 6 -0.000000578 0.000001121 0.000002237 15 6 0.000002026 0.000001086 0.000002565 16 6 0.000002961 0.000000123 0.000000675 17 6 -0.000000589 0.000000173 -0.000002901 18 6 0.000001778 -0.000000916 -0.000000799 19 6 0.000001379 -0.000000971 -0.000000214 20 6 -0.000000189 0.000000514 -0.000004278 21 6 -0.000002255 0.000000407 -0.000000113 22 6 0.000001207 -0.000001409 0.000001407 23 6 0.000000086 0.000000201 0.000001962 24 6 0.000001680 0.000000717 -0.000000159 25 6 -0.000001305 -0.000000108 -0.000002502 26 6 0.000001003 -0.000001751 0.000002526 27 6 0.000002202 0.000001574 -0.000003962 28 6 0.000000843 -0.000000584 0.000000638 29 6 0.000005048 -0.000001794 -0.000000583 30 6 0.000000808 0.000001482 -0.000003203 31 6 0.000003558 -0.000000302 0.000000904 32 1 -0.000001939 0.000000841 -0.000000332 33 1 -0.000001010 0.000001631 -0.000001776 34 1 -0.000000493 -0.000000425 0.000001060 35 1 0.000001118 -0.000002204 -0.000000013 36 1 -0.000001710 -0.000001120 0.000001231 37 1 -0.000002395 0.000000035 0.000000344 38 1 -0.000000736 -0.000000202 0.000000486 39 1 0.000000493 -0.000000042 0.000000449 40 1 -0.000000136 0.000000309 0.000000546 41 1 -0.000000810 0.000001043 -0.000000187 42 1 -0.000000083 0.000000413 0.000001278 43 1 -0.000000943 0.000000202 -0.000000285 44 1 -0.000002194 -0.000000189 -0.000000767 45 1 -0.000001696 -0.000001934 0.000000834 46 1 -0.000000288 -0.000000298 -0.000001309 47 1 0.000001146 -0.000000473 -0.000000898 48 1 0.000000613 -0.000000528 -0.000001643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005093 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005372 RMS 0.000001226 Search for a local minimum. Step number 211 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 DE= 6.58D-10 DEPred=-6.77D-12 R=-9.71D+01 Trust test=-9.71D+01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00149 0.00203 0.00255 0.00316 0.00419 Eigenvalues --- 0.00638 0.00787 0.01021 0.01265 0.01386 Eigenvalues --- 0.01581 0.01718 0.01756 0.01900 0.01944 Eigenvalues --- 0.01990 0.01999 0.02035 0.02104 0.02140 Eigenvalues --- 0.02166 0.02189 0.02196 0.02209 0.02265 Eigenvalues --- 0.02279 0.02340 0.02350 0.02453 0.02485 Eigenvalues --- 0.02795 0.03417 0.03729 0.04174 0.04338 Eigenvalues --- 0.04631 0.04972 0.05049 0.05105 0.05348 Eigenvalues --- 0.05500 0.05612 0.05879 0.06164 0.06667 Eigenvalues --- 0.06913 0.07583 0.08332 0.09096 0.10745 Eigenvalues --- 0.11409 0.12234 0.12501 0.13341 0.13724 Eigenvalues --- 0.13916 0.14319 0.14557 0.14836 0.15197 Eigenvalues --- 0.15456 0.15833 0.15863 0.15983 0.16166 Eigenvalues --- 0.16374 0.17700 0.18514 0.18922 0.19696 Eigenvalues --- 0.20392 0.20834 0.21143 0.21348 0.22004 Eigenvalues --- 0.22251 0.22571 0.22765 0.23007 0.23560 Eigenvalues --- 0.24183 0.24600 0.24922 0.25028 0.25911 Eigenvalues --- 0.27060 0.28035 0.28255 0.29082 0.30151 Eigenvalues --- 0.30806 0.31679 0.32271 0.32919 0.33060 Eigenvalues --- 0.33905 0.34089 0.34197 0.34457 0.34785 Eigenvalues --- 0.34957 0.35107 0.35291 0.35479 0.35624 Eigenvalues --- 0.35761 0.35876 0.36472 0.36712 0.37294 Eigenvalues --- 0.37443 0.38140 0.39287 0.39521 0.41072 Eigenvalues --- 0.42743 0.42955 0.43503 0.44250 0.45068 Eigenvalues --- 0.45492 0.46248 0.46740 0.46897 0.47410 Eigenvalues --- 0.47793 0.48746 0.48971 0.49932 0.50795 Eigenvalues --- 0.51707 0.52136 0.53340 0.54998 0.55823 Eigenvalues --- 0.59415 0.64658 1.26065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.03169836D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49201635D-03 Quartic linear search produced a step of -0.98804. Iteration 1 RMS(Cart)= 0.00005321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00001 -0.00000 -0.00001 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56031 0.00001 0.00001 0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00001 -0.00000 -0.00001 2.52870 R5 2.64241 -0.00000 -0.00001 -0.00000 -0.00001 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54707 -0.00000 -0.00001 0.00000 -0.00001 2.54706 R8 2.54724 0.00000 0.00001 -0.00000 0.00001 2.54724 R9 2.71968 0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48960 0.00001 0.00001 -0.00000 0.00001 2.48961 R13 2.46129 -0.00000 -0.00000 0.00000 -0.00000 2.46129 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00001 -0.00000 0.00001 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95280 -0.00000 -0.00001 -0.00000 -0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83684 -0.00000 -0.00001 -0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00001 0.00000 0.00001 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 -0.00000 2.77411 R32 2.70175 0.00000 0.00000 -0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00001 -0.00000 0.00001 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61627 0.00000 0.00001 -0.00000 0.00001 2.61628 R36 2.05125 0.00000 0.00001 0.00000 0.00001 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61815 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61993 -0.00000 -0.00001 -0.00000 -0.00001 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62001 -0.00000 -0.00000 -0.00000 -0.00001 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04855 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61621 0.00000 0.00001 0.00000 0.00001 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 -0.00001 -0.00000 -0.00001 1.91554 A4 2.10023 -0.00000 -0.00001 0.00000 -0.00001 2.10022 A5 2.26389 0.00000 0.00002 0.00000 0.00002 2.26390 A6 1.78350 0.00000 0.00001 0.00000 0.00001 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 0.00000 2.12029 A11 2.14882 -0.00000 -0.00000 0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14416 0.00000 0.00001 -0.00000 0.00001 2.14417 A14 2.21158 -0.00000 -0.00001 -0.00000 -0.00001 2.21156 A15 1.95209 -0.00000 0.00000 -0.00000 0.00000 1.95209 A16 1.91234 0.00000 0.00001 0.00000 0.00001 1.91235 A17 1.85489 0.00000 0.00001 0.00000 0.00001 1.85490 A18 1.92672 -0.00000 -0.00001 -0.00000 -0.00001 1.92671 A19 1.91591 -0.00000 -0.00001 0.00000 -0.00001 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92010 0.00000 -0.00001 0.00000 -0.00001 1.92009 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A25 1.90545 -0.00000 -0.00001 -0.00000 -0.00001 1.90543 A26 1.92632 0.00000 0.00002 0.00000 0.00002 1.92634 A27 1.93710 0.00000 -0.00000 0.00000 -0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00001 0.00000 0.00001 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 -0.00001 0.00000 -0.00001 1.90901 A32 1.89275 0.00000 -0.00000 0.00000 -0.00000 1.89275 A33 1.91513 0.00000 0.00001 0.00000 0.00001 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90127 -0.00000 -0.00001 -0.00000 -0.00001 1.90126 A37 1.89360 -0.00000 -0.00000 -0.00000 -0.00001 1.89359 A38 1.89408 -0.00000 -0.00001 -0.00000 -0.00001 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 0.00000 1.98236 A40 2.14004 -0.00000 -0.00001 0.00000 -0.00001 2.14003 A41 2.16073 0.00000 0.00001 -0.00000 0.00001 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 -0.00000 0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 0.00000 2.20883 A48 2.11808 0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 -0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 -0.00000 0.00000 2.09212 A55 2.10267 -0.00000 -0.00000 0.00000 -0.00000 2.10267 A56 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08835 A57 2.09465 0.00000 0.00001 -0.00000 0.00001 2.09466 A58 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 0.00000 2.13779 A68 2.04631 -0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00001 0.00000 0.00001 2.09382 A70 2.08494 -0.00000 -0.00001 -0.00000 -0.00001 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 A76 2.09426 0.00000 0.00001 0.00000 0.00001 2.09427 A77 2.12333 -0.00000 -0.00001 -0.00000 -0.00001 2.12332 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00001 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 -0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 0.00000 2.05299 A83 2.14572 -0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13964 -0.00000 -0.00001 0.00000 -0.00001 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00056 0.00000 0.00001 0.00000 0.00001 -0.00055 D2 3.13027 0.00000 -0.00000 0.00000 -0.00000 3.13027 D3 0.00785 -0.00000 -0.00000 -0.00000 -0.00000 0.00785 D4 -3.10851 -0.00000 -0.00001 0.00000 -0.00001 -3.10852 D5 1.17168 0.00000 0.00001 0.00001 0.00002 1.17170 D6 -0.94571 0.00000 0.00002 0.00001 0.00003 -0.94569 D7 -3.04305 -0.00000 -0.00001 0.00001 0.00000 -3.04305 D8 0.00974 0.00000 0.00001 0.00000 0.00001 0.00975 D9 3.06967 0.00000 -0.00002 0.00000 -0.00001 3.06966 D10 -0.01214 -0.00000 -0.00001 -0.00000 -0.00001 -0.01215 D11 3.13151 -0.00000 -0.00001 -0.00000 -0.00001 3.13150 D12 -3.06209 0.00000 0.00002 -0.00000 0.00002 -3.06207 D13 0.08156 0.00000 0.00002 -0.00001 0.00002 0.08158 D14 -1.59786 0.00000 0.00001 0.00000 0.00001 -1.59786 D15 2.54297 0.00000 0.00001 0.00000 0.00001 2.54297 D16 0.49279 -0.00000 -0.00000 0.00000 -0.00000 0.49279 D17 1.44377 -0.00000 -0.00003 0.00001 -0.00002 1.44375 D18 -0.69858 0.00000 -0.00003 0.00001 -0.00002 -0.69861 D19 -2.74876 -0.00000 -0.00004 0.00001 -0.00003 -2.74879 D20 -0.00460 -0.00000 -0.00001 -0.00000 -0.00001 -0.00461 D21 3.12964 0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00234 0.00000 0.00000 0.00000 0.00000 -0.00233 D23 -3.13645 -0.00000 -0.00001 -0.00000 -0.00001 -3.13646 D24 0.00853 0.00000 0.00001 -0.00000 0.00000 0.00853 D25 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00697 -0.00000 -0.00001 -0.00000 -0.00001 -0.00698 D27 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01337 0.00000 0.00000 -0.00000 0.00000 0.01338 D29 -3.14088 0.00000 0.00001 -0.00000 0.00001 -3.14087 D30 0.88570 -0.00000 -0.00003 0.00001 -0.00002 0.88567 D31 3.00948 -0.00000 -0.00003 0.00001 -0.00003 3.00946 D32 -1.15988 0.00000 -0.00002 0.00001 -0.00001 -1.15989 D33 3.01986 0.00000 -0.00002 0.00001 -0.00001 3.01984 D34 -1.13954 -0.00000 -0.00003 0.00001 -0.00002 -1.13956 D35 0.97428 0.00000 -0.00001 0.00001 -0.00000 0.97428 D36 -1.16876 -0.00000 -0.00003 0.00001 -0.00003 -1.16879 D37 0.95503 -0.00000 -0.00004 0.00001 -0.00003 0.95500 D38 3.06885 0.00000 -0.00002 0.00001 -0.00002 3.06883 D39 -1.01888 -0.00000 -0.00002 0.00000 -0.00001 -1.01890 D40 1.10533 -0.00000 -0.00002 0.00000 -0.00001 1.10532 D41 -3.11268 -0.00000 -0.00001 0.00000 -0.00001 -3.11269 D42 -3.13865 -0.00000 -0.00001 0.00000 -0.00001 -3.13865 D43 -1.01443 0.00000 -0.00001 0.00000 -0.00001 -1.01444 D44 1.05074 -0.00000 -0.00001 0.00000 -0.00000 1.05074 D45 1.04333 0.00000 -0.00001 0.00000 -0.00000 1.04333 D46 -3.11564 0.00000 -0.00000 0.00000 0.00000 -3.11564 D47 -1.05047 0.00000 -0.00000 0.00000 0.00000 -1.05047 D48 -0.03798 0.00000 -0.00002 -0.00000 -0.00002 -0.03800 D49 3.13866 0.00000 0.00002 -0.00000 0.00002 3.13868 D50 2.03997 -0.00000 -0.00003 -0.00000 -0.00003 2.03994 D51 -1.06658 0.00000 0.00001 -0.00000 0.00001 -1.06657 D52 -2.13563 -0.00000 -0.00003 -0.00000 -0.00003 -2.13566 D53 1.04101 0.00000 0.00001 -0.00000 0.00001 1.04102 D54 0.99651 -0.00000 -0.00001 0.00000 -0.00001 0.99649 D55 3.09551 -0.00000 -0.00001 0.00000 -0.00001 3.09550 D56 -1.08988 -0.00000 -0.00002 0.00000 -0.00002 -1.08990 D57 -1.13171 0.00000 -0.00001 0.00000 -0.00001 -1.13172 D58 0.96729 0.00000 -0.00001 0.00000 -0.00001 0.96728 D59 3.06509 0.00000 -0.00002 0.00000 -0.00001 3.06508 D60 3.07720 0.00000 -0.00001 0.00000 -0.00001 3.07719 D61 -1.10698 0.00000 -0.00001 0.00000 -0.00001 -1.10699 D62 0.99082 -0.00000 -0.00001 0.00000 -0.00001 0.99080 D63 2.36182 0.00000 0.00002 -0.00002 -0.00000 2.36182 D64 -0.79165 0.00000 0.00001 -0.00002 -0.00001 -0.79166 D65 -1.78415 0.00000 0.00002 -0.00002 -0.00000 -1.78415 D66 1.34557 0.00000 0.00001 -0.00002 -0.00001 1.34556 D67 0.30012 -0.00000 0.00001 -0.00002 -0.00001 0.30011 D68 -2.85334 -0.00000 -0.00000 -0.00002 -0.00002 -2.85336 D69 -0.01351 0.00000 -0.00000 0.00000 0.00000 -0.01351 D70 -3.14138 -0.00000 -0.00001 0.00000 -0.00001 -3.14138 D71 3.10043 0.00000 0.00001 -0.00000 0.00000 3.10043 D72 -0.02744 -0.00000 -0.00000 0.00000 -0.00000 -0.02744 D73 2.87461 -0.00000 -0.00002 -0.00001 -0.00004 2.87457 D74 -0.26741 -0.00000 -0.00002 -0.00002 -0.00003 -0.26744 D75 -0.28138 -0.00000 -0.00001 -0.00002 -0.00003 -0.28141 D76 2.85979 0.00000 -0.00001 -0.00002 -0.00003 2.85976 D77 3.12868 0.00000 0.00001 -0.00000 0.00001 3.12869 D78 -0.03516 0.00000 0.00001 -0.00000 0.00001 -0.03515 D79 -0.01249 0.00000 0.00000 -0.00000 0.00000 -0.01249 D80 3.10685 0.00000 0.00000 -0.00000 0.00000 3.10686 D81 -3.13188 -0.00000 -0.00001 0.00000 -0.00001 -3.13189 D82 0.00365 -0.00000 -0.00001 0.00000 -0.00000 0.00364 D83 0.00930 -0.00000 -0.00001 0.00000 -0.00001 0.00929 D84 -3.13836 -0.00000 -0.00000 0.00000 0.00000 -3.13836 D85 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D86 3.13770 -0.00000 -0.00000 0.00000 -0.00000 3.13770 D87 -3.11310 0.00000 0.00000 0.00000 0.00000 -3.11310 D88 0.01812 0.00000 -0.00000 0.00000 -0.00000 0.01812 D89 3.14126 0.00000 0.00001 0.00000 0.00001 3.14127 D90 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D91 0.00995 0.00000 0.00001 0.00000 0.00001 0.00997 D92 -3.12843 0.00000 0.00000 0.00000 0.00000 -3.12843 D93 3.13878 -0.00000 -0.00001 -0.00000 -0.00002 3.13877 D94 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00602 -0.00000 -0.00000 -0.00000 -0.00000 -0.00603 D96 3.13745 0.00000 0.00001 -0.00000 0.00001 3.13746 D97 -0.00014 0.00000 0.00001 -0.00000 0.00001 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13956 -0.00000 -0.00000 -0.00000 -0.00000 3.13955 D100 0.00409 -0.00000 -0.00001 -0.00000 -0.00001 0.00408 D101 -3.10978 0.00000 0.00004 0.00000 0.00004 -3.10974 D102 0.01950 0.00000 0.00003 0.00000 0.00004 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12785 -0.00000 -0.00000 0.00000 -0.00000 3.12784 D105 -0.02515 -0.00000 -0.00004 0.00000 -0.00004 -0.02519 D106 3.10745 -0.00000 -0.00003 -0.00000 -0.00003 3.10742 D107 -3.13268 -0.00000 -0.00001 0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00008 D109 -3.14119 -0.00000 -0.00002 -0.00000 -0.00002 -3.14120 D110 0.00206 -0.00000 -0.00000 -0.00000 -0.00001 0.00206 D111 0.01286 -0.00000 -0.00001 -0.00000 -0.00001 0.01284 D112 -3.12708 0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14101 0.00000 0.00001 0.00000 0.00001 -3.14100 D114 -0.00161 0.00000 0.00001 0.00000 0.00001 -0.00159 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 -0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00046 D118 3.14119 0.00000 0.00001 0.00000 0.00001 3.14120 D119 -3.13983 0.00000 0.00001 0.00000 0.00001 -3.13982 D120 0.00183 0.00000 0.00001 0.00000 0.00001 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 0.00000 3.13380 D122 0.00104 -0.00000 -0.00001 -0.00000 -0.00001 0.00103 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14061 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.208079D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989575 7.932682 6.655198 2 9 0 -2.048459 10.786309 2.831776 3 9 0 2.369600 9.510076 -0.033296 4 8 0 1.063268 8.401874 4.432476 5 7 0 1.116145 11.122847 5.115045 6 7 0 2.082054 10.826818 6.007273 7 7 0 2.796565 12.409296 4.554793 8 7 0 -0.504004 7.371624 6.474172 9 7 0 3.790315 4.335347 11.992555 10 6 0 3.063891 11.625459 5.630475 11 6 0 1.562568 12.059168 4.254255 12 6 0 -0.124552 10.393506 5.118204 13 6 0 -0.076251 9.167879 4.167954 14 6 0 -1.366537 8.305731 4.350765 15 6 0 -1.345529 7.084244 3.427070 16 6 0 -1.491301 7.859259 5.778580 17 6 0 -2.204441 7.262051 8.025268 18 6 0 -0.879862 7.033836 7.754594 19 6 0 3.001840 4.797956 11.275754 20 6 0 0.115781 6.469313 8.673841 21 6 0 -0.119546 6.404993 10.053570 22 6 0 0.820892 5.856436 10.908805 23 6 0 2.028321 5.364721 10.395353 24 6 0 2.278086 5.434382 9.019397 25 6 0 1.328978 5.981784 8.171416 26 6 0 0.036610 9.654007 2.730894 27 6 0 1.163771 9.344274 1.971472 28 6 0 1.277966 9.821961 0.674983 29 6 0 0.301317 10.612543 0.089008 30 6 0 -0.827806 10.929813 0.836434 31 6 0 -0.939403 10.449637 2.130134 32 1 0 4.007926 11.647221 6.157346 33 1 0 0.960195 12.445496 3.443392 34 1 0 0.944314 8.018632 5.319624 35 1 0 -2.230672 8.930529 4.106705 36 1 0 -2.751800 7.052599 8.932909 37 1 0 -1.038847 6.806208 10.468507 38 1 0 0.634335 5.812785 11.976578 39 1 0 3.214995 5.056785 8.623775 40 1 0 1.516947 6.032166 7.104686 41 1 0 1.949483 8.739811 2.406820 42 1 0 0.429801 10.968728 -0.926753 43 1 0 -1.624433 11.544358 0.431893 44 1 0 -0.941886 11.060907 4.837146 45 1 0 -0.279913 10.058417 6.145530 46 1 0 -0.449771 6.490508 3.621317 47 1 0 -2.227566 6.459925 3.592034 48 1 0 -1.333171 7.398106 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862864 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646092 4.234456 4.783068 0.000000 5 N 5.422745 3.916796 5.538736 2.805778 0.000000 6 N 5.875139 5.210236 6.189101 3.065659 1.347844 7 N 7.611255 5.392322 5.444111 4.367919 2.189211 8 N 2.554530 5.226133 7.428171 2.772414 4.306250 9 N 9.348535 12.634321 13.168802 9.007120 10.026040 10 C 7.164574 5.888380 6.085654 3.978592 2.076536 11 C 6.596547 4.084499 5.052946 3.695519 1.347943 12 C 4.077544 3.013879 5.791303 2.418210 1.439193 13 C 4.024867 2.879981 4.873375 1.398299 2.478041 14 C 2.843208 2.987576 5.884655 2.433079 3.831968 15 C 3.720692 3.814941 5.626809 2.923917 5.021894 16 C 1.737434 4.190668 7.170053 2.938069 4.229665 17 C 1.715597 6.278303 9.534985 4.988515 5.865274 18 C 2.543125 6.299270 8.794430 4.084575 5.260350 19 C 8.189817 11.518101 12.267780 7.973502 9.028534 20 C 3.982412 7.579585 9.494218 4.756228 5.943159 21 C 4.703172 8.664348 10.843535 6.081388 6.940757 22 C 6.076482 9.888135 11.639466 6.962818 7.835172 23 C 6.764796 10.159796 11.227518 6.761030 7.865732 24 C 6.291200 9.254662 9.928289 5.596574 6.996621 25 C 4.975422 7.937398 8.991609 4.461738 5.984750 26 C 5.246039 2.374825 3.619987 2.348882 3.001177 27 C 6.417177 3.624639 2.345338 2.637188 3.612152 28 C 7.585793 4.080052 1.338132 4.022623 4.629540 29 C 7.818343 3.615857 2.346952 4.932884 5.117168 30 C 6.893045 2.343497 3.604925 4.785202 4.703480 31 C 5.569064 1.354863 4.063583 3.674889 3.686216 32 H 7.937927 6.962786 6.750967 4.709402 3.118294 33 H 6.803079 3.489839 4.763452 4.164108 2.137322 34 H 4.155314 4.775575 5.736689 0.973682 3.115691 35 H 2.840150 2.258886 6.215946 3.351962 4.126039 36 H 2.453375 7.187427 10.614177 6.052205 6.789993 37 H 4.428951 8.670650 11.367334 6.587769 7.206728 38 H 6.778183 10.749917 12.685353 7.987543 8.689623 39 H 7.116373 9.699415 9.771969 5.778108 7.315290 40 H 4.911491 7.319273 7.985842 3.600284 5.480360 41 H 6.564638 4.511351 2.593062 2.236708 3.702404 42 H 8.854135 4.505729 2.586262 5.975898 6.082610 43 H 7.323752 2.552230 4.506329 5.753574 5.442459 44 H 4.157420 2.306819 6.090338 3.354826 2.077632 45 H 3.481492 3.826035 6.745256 2.735475 2.035654 46 H 4.211283 4.651137 5.515690 2.569161 5.112913 47 H 3.483195 4.396324 6.601543 3.912428 5.936565 48 H 4.615705 3.492197 4.898578 3.310914 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340974 6.321069 0.000000 9 N 8.993384 11.022545 7.623168 0.000000 10 C 1.320534 1.357555 5.615765 9.703066 0.000000 11 C 2.204909 1.317445 5.583173 11.158026 2.082320 12 C 2.418122 3.593573 3.333828 9.964144 3.456342 13 C 3.285339 4.348506 2.954344 9.976376 4.247253 14 C 4.581777 5.849128 2.474950 10.037630 5.682161 15 C 5.693210 6.839948 3.174206 10.358612 6.702284 16 C 4.650546 6.370737 1.302456 8.884081 5.912358 17 C 5.929074 7.971725 2.304212 7.761576 7.247737 18 C 5.119843 7.256061 1.376535 6.859497 6.414677 19 C 8.059161 10.156080 6.478418 1.161681 8.859336 20 C 5.473999 7.709511 2.456998 5.391648 6.673775 21 C 6.385303 8.648231 3.727502 4.830125 7.546609 22 C 7.093676 9.338990 4.870022 3.507948 8.134706 23 C 7.006614 9.183049 5.080944 2.591387 7.935573 24 C 6.179781 8.297647 4.239233 3.512034 7.101530 25 C 5.359570 7.519753 2.858691 4.834257 6.427859 26 C 4.036582 4.305297 4.417428 11.320637 4.632346 27 C 4.396462 4.328271 5.191062 11.506962 4.711960 28 C 5.485400 4.904424 6.542948 12.825844 5.567678 29 C 6.184077 5.421976 7.205722 13.902184 6.274207 30 C 5.934263 5.399179 6.674553 13.757655 6.213860 31 C 4.929876 4.865871 5.341761 12.530847 5.446220 32 H 2.098706 2.148565 6.224036 9.357378 1.081327 33 H 3.232982 2.146806 6.088817 12.119088 3.143459 34 H 3.106964 4.826358 1.961944 8.135989 4.195049 35 H 5.080126 6.129904 3.319107 10.934103 6.133264 36 H 6.794867 8.868284 3.346603 7.716486 8.101814 37 H 6.768156 9.004277 4.069455 5.634597 7.966442 38 H 7.928999 10.162288 5.831146 3.484722 8.942201 39 H 6.436064 8.413746 4.879572 3.492870 7.220122 40 H 4.950995 6.986213 2.505182 5.651430 5.987593 41 H 4.163705 4.335489 4.943166 10.708608 4.467754 42 H 7.129572 6.141999 8.281597 14.906486 7.096969 43 H 6.733333 6.106689 7.428069 14.660772 7.000873 44 H 3.250878 3.984205 4.059853 10.900769 4.122419 45 H 2.487658 4.185904 2.716078 9.138271 3.728529 46 H 5.559363 6.814847 2.986317 9.628119 6.538369 47 H 6.593630 7.846261 3.479739 10.549762 7.670561 48 H 6.047744 6.848024 4.177143 11.314912 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762065 2.547606 1.562549 0.000000 15 C 5.821609 3.911769 2.549806 1.531563 0.000000 16 C 5.411924 2.954067 2.511767 1.501185 2.480221 17 C 7.171000 4.752155 4.800026 3.910668 4.681108 18 C 6.593315 4.336869 4.250167 3.666145 4.352798 19 C 10.202850 8.888190 8.893351 8.907450 9.258972 20 C 7.271342 5.300906 5.255679 4.925310 5.481074 21 C 8.272319 6.345557 6.501991 6.139199 6.773102 22 C 9.127267 7.416868 7.563703 7.334288 7.885255 23 C 9.096463 7.600780 7.594323 7.530713 7.930737 24 C 8.191846 6.751658 6.558842 6.582100 6.864893 25 C 7.234176 5.558610 5.305995 5.221484 5.556728 26 C 3.230167 2.504412 1.521249 2.531927 2.999775 27 C 3.569424 3.558453 2.528498 3.625199 3.677375 28 C 4.230517 4.694244 3.802969 4.775325 4.685275 29 C 4.586149 5.051946 4.343663 5.125007 5.128709 30 C 4.320976 4.372156 3.842951 4.418887 4.665601 31 C 3.655454 3.097692 2.557469 3.116084 3.629443 32 H 3.125897 4.441733 5.175454 6.581349 7.545505 33 H 1.081481 2.862226 3.513116 4.834736 5.836065 34 H 4.224119 2.612101 1.920590 2.522131 3.114197 35 H 4.919230 2.756660 2.168321 1.093923 2.157348 36 H 8.097488 5.711048 5.859844 4.948266 5.682681 37 H 8.542709 6.506181 6.797136 6.307354 7.053594 38 H 9.975630 8.282283 8.528552 8.268693 8.867387 39 H 8.417635 7.205706 6.898387 7.057244 7.205186 40 H 6.667218 5.065759 4.582071 4.589952 4.777603 41 H 3.818488 3.793143 2.718167 3.868248 3.826083 42 H 5.414338 6.097515 5.427263 6.178235 6.098918 43 H 5.003245 5.053278 4.690700 5.090460 5.379730 44 H 2.758365 1.091995 2.186480 2.829821 4.238525 45 H 3.312803 1.091705 2.178380 2.733833 4.167885 46 H 5.954838 4.192831 2.758015 2.160460 1.092078 47 H 6.793760 4.714332 3.506117 2.173486 1.093150 48 H 5.798512 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613833 5.697836 0.000000 20 C 3.591267 2.536240 1.467994 4.229979 0.000000 21 C 4.719336 3.032382 2.501762 3.717439 1.401131 22 C 5.973001 4.409442 3.771987 2.451849 2.422367 23 C 6.318627 5.208977 4.268148 1.429709 2.800275 24 C 5.530931 4.941833 3.759071 2.453570 2.421994 25 C 4.147836 3.761050 2.481840 3.719789 1.400701 26 C 3.852794 6.226891 5.739580 10.265888 6.742935 27 C 4.873268 7.233876 6.554316 10.517470 7.367865 28 C 6.129253 8.526840 7.908904 11.857011 8.750580 29 C 6.570029 8.971558 8.541870 12.893624 9.534157 30 C 5.856052 8.186999 7.939918 12.698239 9.067049 31 C 4.508416 6.820091 6.580714 11.450645 7.731526 32 H 6.688320 7.830221 6.908328 8.609456 6.949264 33 H 5.700571 7.607669 7.159493 11.135488 7.986577 34 H 2.483598 4.219904 3.197893 7.076839 3.786506 35 H 2.118834 4.259066 4.327728 9.790435 5.694046 36 H 3.491325 1.080409 2.211997 6.608836 2.937747 37 H 4.827944 2.745144 2.728079 4.583871 2.160437 38 H 6.864515 5.076600 4.648538 2.669478 3.407051 39 H 6.172375 5.881471 4.629477 2.673092 3.406299 40 H 3.761167 4.026018 2.677763 4.596302 2.148630 41 H 4.897258 7.141836 6.286035 9.762360 6.913261 42 H 7.636814 10.040786 9.621039 13.913842 10.607298 43 H 6.494979 8.736928 8.632563 13.583286 9.834335 44 H 3.382116 5.117566 4.973193 9.809852 6.076317 45 H 2.537403 3.880321 3.478091 8.047456 4.408016 46 H 2.758994 4.803013 4.190962 8.565557 5.084123 47 H 2.698371 4.505276 4.412775 9.441842 5.596081 48 H 3.433132 5.713493 5.405727 10.231486 6.524689 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012619 9.050684 9.006044 7.897767 6.689897 27 C 8.695204 9.599922 9.356605 8.136474 7.054993 28 C 10.079018 10.984782 10.719871 9.480525 8.422949 29 C 10.824652 11.830407 11.693714 10.510605 9.371517 30 C 10.292290 11.397808 11.423688 10.334758 9.106957 31 C 8.933764 10.062863 10.147789 9.108621 7.848844 32 H 7.726418 8.140439 7.832583 7.055711 6.582584 33 H 9.019311 9.958289 9.980383 9.054524 8.016844 34 H 5.113303 5.994103 5.829352 4.705913 3.525540 35 H 6.797086 8.064159 8.390537 7.529043 6.155329 36 H 2.933263 4.254303 5.276100 5.284492 4.287104 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258634 9.048277 8.672607 7.400001 6.420460 42 H 11.903653 12.898408 12.733824 11.531308 10.414164 43 H 11.011559 12.169543 12.280109 11.238625 9.978230 44 H 7.040231 8.188953 8.494842 7.714741 6.486267 45 H 5.352196 6.446488 6.739416 6.015328 4.828217 46 H 6.441292 7.424562 7.300405 6.139697 4.911838 47 H 6.796927 7.949367 8.099210 7.128037 5.817935 48 H 7.831934 8.930465 8.926162 7.808702 6.529223 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611135 5.560066 6.390662 7.185697 7.225724 33 H 3.025405 3.438833 3.827271 3.878883 3.505777 34 H 3.193729 3.607716 4.993597 5.873770 5.631552 35 H 2.748971 4.031457 4.988177 5.038058 4.081647 36 H 7.280628 8.309336 9.596964 10.010460 9.180820 37 H 8.314880 9.137445 10.505975 11.136347 10.479766 38 H 10.029703 10.623270 12.008905 12.824309 12.346038 39 H 8.121739 8.175770 9.467961 10.592366 10.558380 40 H 5.868491 6.119206 7.467312 8.466248 8.293118 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166648 1.084405 44 H 2.715348 3.948760 4.877123 4.928631 4.004485 45 H 3.453038 4.474034 5.692959 6.109529 5.407959 46 H 3.322220 3.670079 4.771220 5.480193 5.254133 47 H 4.008767 4.737811 5.665794 5.992552 5.434387 48 H 2.662395 3.192079 3.949810 4.272457 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490664 0.000000 33 H 3.052306 4.158300 0.000000 34 H 4.430691 4.822256 4.808079 0.000000 35 H 2.807472 7.106733 4.793393 3.518987 0.000000 36 H 7.816802 8.631813 8.543831 5.258356 5.204848 37 H 9.100161 8.215317 9.227675 5.649238 6.812174 38 H 10.996796 8.904225 10.812692 7.019750 8.936638 39 H 9.407936 7.081374 9.301266 4.984570 8.066294 40 H 7.091818 6.215406 7.405799 2.731374 5.606518 41 H 3.368342 5.172685 3.973069 3.164632 4.516601 42 H 3.389504 7.965412 4.643310 6.927122 6.047155 43 H 2.133472 8.032115 4.069580 6.551269 4.550151 44 H 2.775170 5.156291 2.734511 3.611921 2.594807 45 H 4.087956 4.572745 3.812816 2.518248 3.038816 46 H 4.258881 7.272840 6.122217 2.676357 3.059561 47 H 4.440081 8.507069 6.783139 3.933822 2.523644 48 H 3.086980 7.800567 5.644995 3.769878 2.476796 36 37 38 39 40 36 H 0.000000 37 H 2.313650 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299323 4.955672 4.297980 0.000000 40 H 4.754564 4.294940 4.956053 2.478380 0.000000 41 H 8.218186 8.812476 10.093432 7.335989 5.439520 42 H 11.075721 12.220289 13.896818 11.572423 9.489760 43 H 9.680606 11.114252 13.085592 11.515885 9.207535 44 H 6.009792 7.058618 8.999931 8.226038 6.039523 45 H 4.786925 5.462690 7.270651 6.585773 4.512138 46 H 5.816209 6.879730 8.452514 6.364799 4.026403 47 H 5.399169 6.987048 8.883121 7.543785 5.151998 48 H 6.713374 8.115237 9.923410 8.071515 5.684134 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925585 4.483955 0.000000 45 H 4.548283 7.165860 6.054866 1.776249 0.000000 46 H 3.505822 6.443062 6.090456 4.754888 4.373840 47 H 4.904115 6.914503 6.016786 4.936832 4.823156 48 H 3.546363 5.176253 4.590456 4.427822 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340545 0.0735360 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5081523046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4707369253 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000007 0.000012 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000090 0.000011 -0.000016 Rot= 1.000000 -0.000001 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000795 -0.000000490 2 9 0.000000102 -0.000000390 -0.000000356 3 9 0.000000812 0.000000795 0.000000383 4 8 0.000000218 0.000000060 0.000000233 5 7 -0.000000321 0.000000159 0.000000616 6 7 -0.000000560 0.000000624 0.000000589 7 7 -0.000000610 0.000000620 0.000000776 8 7 0.000000335 -0.000000275 -0.000000301 9 7 -0.000000265 0.000000363 0.000000256 10 6 -0.000000901 0.000000317 0.000000658 11 6 -0.000000726 0.000000496 0.000000271 12 6 -0.000000449 -0.000000133 0.000000101 13 6 0.000000006 0.000000204 -0.000000025 14 6 0.000000250 -0.000000461 -0.000000307 15 6 0.000000710 -0.000000136 -0.000000443 16 6 0.000000044 -0.000000609 -0.000000128 17 6 -0.000000184 -0.000000821 -0.000000506 18 6 -0.000000197 -0.000000403 -0.000000381 19 6 0.000000108 -0.000000027 0.000000500 20 6 -0.000000136 -0.000000271 -0.000000224 21 6 -0.000000466 -0.000000404 -0.000000240 22 6 -0.000000431 -0.000000267 -0.000000193 23 6 -0.000000220 0.000000120 -0.000000129 24 6 -0.000000053 0.000000226 0.000000197 25 6 0.000000035 0.000000091 -0.000000033 26 6 0.000000063 0.000000181 0.000000013 27 6 0.000000313 0.000000414 0.000000316 28 6 0.000000567 0.000000666 0.000000135 29 6 0.000000194 0.000000450 0.000000314 30 6 0.000000357 -0.000000041 0.000000088 31 6 0.000000205 0.000000060 -0.000000237 32 1 -0.000000787 0.000000774 0.000000887 33 1 -0.000000583 0.000000341 0.000000358 34 1 0.000000179 0.000000182 -0.000000008 35 1 0.000000176 -0.000000491 -0.000000450 36 1 -0.000000240 -0.000000916 -0.000000784 37 1 -0.000000494 -0.000000692 -0.000000409 38 1 -0.000000577 -0.000000395 -0.000000039 39 1 0.000000308 0.000000406 0.000000194 40 1 0.000000264 0.000000164 -0.000000028 41 1 0.000000603 0.000000507 0.000000353 42 1 0.000000609 0.000000482 0.000000167 43 1 0.000000284 -0.000000106 -0.000000123 44 1 -0.000000330 -0.000000239 -0.000000060 45 1 -0.000000372 -0.000000115 -0.000000302 46 1 0.000000852 -0.000000057 -0.000000263 47 1 0.000000659 -0.000000556 -0.000000583 48 1 0.000000797 -0.000000102 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000916 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000080 Search for a local minimum. Step number 212 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 DE= -6.95D-10 DEPred=-7.21D-10 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00153 0.00286 0.00369 0.00442 0.00631 Eigenvalues --- 0.00694 0.00815 0.01096 0.01328 0.01540 Eigenvalues --- 0.01598 0.01785 0.01818 0.01906 0.01982 Eigenvalues --- 0.02008 0.02038 0.02062 0.02133 0.02146 Eigenvalues --- 0.02178 0.02204 0.02207 0.02238 0.02262 Eigenvalues --- 0.02288 0.02363 0.02420 0.02536 0.02588 Eigenvalues --- 0.02853 0.03444 0.03778 0.04305 0.04567 Eigenvalues --- 0.04683 0.04823 0.05047 0.05177 0.05513 Eigenvalues --- 0.05533 0.05896 0.05981 0.06403 0.06815 Eigenvalues --- 0.07111 0.07586 0.08260 0.08963 0.10806 Eigenvalues --- 0.11464 0.12162 0.13208 0.13467 0.13924 Eigenvalues --- 0.14098 0.14592 0.14770 0.15104 0.15324 Eigenvalues --- 0.15473 0.15654 0.15840 0.16058 0.16432 Eigenvalues --- 0.17424 0.18132 0.18852 0.19186 0.19464 Eigenvalues --- 0.20650 0.20898 0.21370 0.21786 0.22154 Eigenvalues --- 0.22431 0.22529 0.22591 0.22978 0.23547 Eigenvalues --- 0.24210 0.24821 0.25043 0.25658 0.26641 Eigenvalues --- 0.26909 0.27982 0.29108 0.29591 0.30932 Eigenvalues --- 0.31297 0.31937 0.32203 0.32651 0.33318 Eigenvalues --- 0.33748 0.34190 0.34358 0.34703 0.34856 Eigenvalues --- 0.35073 0.35210 0.35434 0.35621 0.35762 Eigenvalues --- 0.35863 0.36404 0.36675 0.36889 0.37411 Eigenvalues --- 0.37782 0.38316 0.38902 0.39452 0.41897 Eigenvalues --- 0.42275 0.42601 0.43396 0.44389 0.45033 Eigenvalues --- 0.45606 0.46174 0.46500 0.46935 0.47588 Eigenvalues --- 0.48335 0.48833 0.49335 0.49794 0.50694 Eigenvalues --- 0.51353 0.52311 0.53975 0.55079 0.55806 Eigenvalues --- 0.58243 0.63673 1.24791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-6.30136185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53259674D-03 Quartic linear search produced a step of -0.02466. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 -0.00000 0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 -0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 0.00000 1.90543 A26 1.92634 -0.00000 -0.00000 0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 0.00000 1.89407 A39 1.98236 0.00000 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2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 -0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 0.00000 2.07927 A65 2.09638 0.00000 -0.00000 0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 0.00000 -0.00000 2.09859 A67 2.13779 0.00000 -0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 -0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13963 A85 3.14457 -0.00000 -0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 0.00000 -0.00000 -0.00000 -0.00000 1.17170 D6 -0.94569 -0.00000 -0.00000 -0.00000 -0.00000 -0.94569 D7 -3.04305 -0.00000 -0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 -0.00000 -0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 -0.00000 3.06966 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D12 -3.06207 0.00000 -0.00000 0.00000 0.00000 -3.06207 D13 0.08158 0.00000 -0.00000 0.00000 0.00000 0.08158 D14 -1.59786 0.00000 -0.00000 -0.00000 -0.00000 -1.59786 D15 2.54297 -0.00000 -0.00000 -0.00000 -0.00000 2.54297 D16 0.49279 -0.00000 0.00000 -0.00000 -0.00000 0.49279 D17 1.44375 0.00000 0.00000 -0.00000 -0.00000 1.44374 D18 -0.69861 -0.00000 0.00000 -0.00000 -0.00000 -0.69861 D19 -2.74879 -0.00000 0.00000 -0.00000 -0.00000 -2.74879 D20 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12965 0.00000 -0.00000 0.00000 -0.00000 3.12965 D22 -0.00233 -0.00000 -0.00000 -0.00000 -0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00853 -0.00000 -0.00000 0.00000 0.00000 0.00853 D25 -3.13522 0.00000 -0.00000 -0.00000 -0.00000 -3.13522 D26 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 0.00000 0.00000 0.00000 0.00000 -3.13765 D28 0.01338 0.00000 -0.00000 0.00000 0.00000 0.01338 D29 -3.14087 0.00000 -0.00000 0.00000 0.00000 -3.14087 D30 0.88567 0.00000 0.00000 -0.00001 -0.00001 0.88567 D31 3.00946 -0.00000 0.00000 -0.00001 -0.00001 3.00945 D32 -1.15989 -0.00000 0.00000 -0.00001 -0.00001 -1.15990 D33 3.01984 -0.00000 0.00000 -0.00001 -0.00001 3.01984 D34 -1.13956 -0.00000 0.00000 -0.00001 -0.00001 -1.13957 D35 0.97428 -0.00000 0.00000 -0.00001 -0.00001 0.97427 D36 -1.16879 0.00000 0.00000 -0.00001 -0.00000 -1.16879 D37 0.95500 -0.00000 0.00000 -0.00001 -0.00001 0.95499 D38 3.06883 -0.00000 0.00000 -0.00001 -0.00000 3.06883 D39 -1.01890 0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10532 -0.00000 0.00000 -0.00000 -0.00000 1.10532 D41 -3.11269 0.00000 0.00000 -0.00000 -0.00000 -3.11269 D42 -3.13865 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 -0.00000 0.00000 -0.00000 -0.00000 -1.01444 D44 1.05074 0.00000 0.00000 -0.00000 -0.00000 1.05074 D45 1.04333 -0.00000 0.00000 -0.00000 -0.00000 1.04332 D46 -3.11564 -0.00000 -0.00000 -0.00000 -0.00000 -3.11564 D47 -1.05047 0.00000 -0.00000 -0.00000 -0.00000 -1.05047 D48 -0.03800 -0.00000 0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 -0.00000 0.00000 0.00000 3.13868 D50 2.03994 -0.00000 0.00000 0.00000 0.00000 2.03994 D51 -1.06657 -0.00000 -0.00000 0.00000 0.00000 -1.06657 D52 -2.13566 0.00000 0.00000 0.00000 0.00000 -2.13566 D53 1.04102 0.00000 -0.00000 0.00000 0.00000 1.04102 D54 0.99649 0.00000 0.00000 -0.00000 -0.00000 0.99649 D55 3.09550 0.00000 0.00000 -0.00000 -0.00000 3.09549 D56 -1.08990 0.00000 0.00000 -0.00000 -0.00000 -1.08990 D57 -1.13172 -0.00000 0.00000 -0.00000 -0.00000 -1.13172 D58 0.96728 -0.00000 0.00000 -0.00000 -0.00000 0.96728 D59 3.06508 -0.00000 0.00000 -0.00000 -0.00000 3.06507 D60 3.07719 -0.00000 0.00000 -0.00000 -0.00000 3.07719 D61 -1.10699 -0.00000 0.00000 -0.00000 -0.00000 -1.10699 D62 0.99080 0.00000 0.00000 -0.00000 -0.00000 0.99080 D63 2.36182 0.00000 0.00000 0.00001 0.00001 2.36183 D64 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-0.00000 -0.00000 0.00364 D83 0.00929 -0.00000 0.00000 -0.00000 -0.00000 0.00929 D84 -3.13836 0.00000 -0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 0.00000 -0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 0.00000 -0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14127 D90 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00997 -0.00000 -0.00000 -0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 -0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13746 -0.00000 -0.00000 0.00000 0.00000 3.13746 D97 -0.00013 0.00000 -0.00000 0.00000 -0.00000 -0.00013 D98 -3.13561 -0.00000 -0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 -0.00000 0.00000 -0.00000 -3.10974 D102 0.01954 0.00000 -0.00000 0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 -0.00000 0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 -0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 -0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00159 D115 -0.00107 0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.484002D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989583 7.932669 6.655194 2 9 0 -2.048456 10.786318 2.831780 3 9 0 2.369591 9.510064 -0.033301 4 8 0 1.063264 8.401870 4.432474 5 7 0 1.116152 11.122840 5.115050 6 7 0 2.082056 10.826805 6.007282 7 7 0 2.796584 12.409275 4.554801 8 7 0 -0.504007 7.371626 6.474172 9 7 0 3.790329 4.335380 11.992556 10 6 0 3.063901 11.625437 5.630485 11 6 0 1.562585 12.059156 4.254260 12 6 0 -0.124549 10.393506 5.118204 13 6 0 -0.076253 9.167880 4.167954 14 6 0 -1.366542 8.305734 4.350766 15 6 0 -1.345539 7.084250 3.427066 16 6 0 -1.491306 7.859258 5.778579 17 6 0 -2.204448 7.262037 8.025263 18 6 0 -0.879867 7.033831 7.754591 19 6 0 3.001850 4.797981 11.275755 20 6 0 0.115778 6.469313 8.673839 21 6 0 -0.119556 6.404976 10.053566 22 6 0 0.820886 5.856427 10.908802 23 6 0 2.028327 5.364737 10.395353 24 6 0 2.278098 5.434414 9.019399 25 6 0 1.328987 5.981809 8.171417 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163765 9.344268 1.971470 28 6 0 1.277960 9.821955 0.674980 29 6 0 0.301314 10.612542 0.089007 30 6 0 -0.827806 10.929818 0.836436 31 6 0 -0.939403 10.449642 2.130136 32 1 0 4.007934 11.647193 6.157359 33 1 0 0.960217 12.445488 3.443395 34 1 0 0.944310 8.018630 5.319623 35 1 0 -2.230676 8.930536 4.106708 36 1 0 -2.751808 7.052579 8.932902 37 1 0 -1.038867 6.806171 10.468501 38 1 0 0.634323 5.812763 11.976573 39 1 0 3.215016 5.056837 8.623779 40 1 0 1.516961 6.032203 7.104688 41 1 0 1.949476 8.739801 2.406816 42 1 0 0.429798 10.968727 -0.926754 43 1 0 -1.624430 11.544366 0.431896 44 1 0 -0.941878 11.060912 4.837144 45 1 0 -0.279915 10.058417 6.145529 46 1 0 -0.449781 6.490513 3.621308 47 1 0 -2.227576 6.459931 3.592032 48 1 0 -1.333185 7.398116 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862873 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646095 4.234456 4.783068 0.000000 5 N 5.422757 3.916799 5.538743 2.805777 0.000000 6 N 5.875145 5.210238 6.189114 3.065660 1.347844 7 N 7.611266 5.392328 5.444119 4.367912 2.189211 8 N 2.554530 5.226133 7.428169 2.772412 4.306243 9 N 9.348536 12.634312 13.168793 9.007112 10.026012 10 C 7.164581 5.888384 6.085667 3.978588 2.076536 11 C 6.596560 4.084505 5.052950 3.695514 1.347943 12 C 4.077557 3.013877 5.791305 2.418210 1.439193 13 C 4.024872 2.879980 4.873375 1.398299 2.478042 14 C 2.843208 2.987578 5.884653 2.433079 3.831969 15 C 3.720686 3.814940 5.626803 2.923918 5.021894 16 C 1.737434 4.190671 7.170051 2.938069 4.229666 17 C 1.715597 6.278309 9.534984 4.988516 5.865281 18 C 2.543125 6.299273 8.794429 4.084574 5.260348 19 C 8.189818 11.518094 12.267772 7.973495 9.028509 20 C 3.982412 7.579584 9.494216 4.756225 5.943150 21 C 4.703172 8.664352 10.843538 6.081391 6.940760 22 C 6.076482 9.888136 11.639466 6.962819 7.835167 23 C 6.764797 10.159790 11.227512 6.761024 7.865711 24 C 6.291200 9.254652 9.928277 5.596561 6.996588 25 C 4.975422 7.937389 8.991598 4.461725 5.984720 26 C 5.246043 2.374825 3.619987 2.348882 3.001181 27 C 6.417179 3.624639 2.345338 2.637188 3.612157 28 C 7.585795 4.080052 1.338132 4.022623 4.629547 29 C 7.818346 3.615856 2.346953 4.932884 5.117174 30 C 6.893050 2.343497 3.604925 4.785202 4.703485 31 C 5.569070 1.354863 4.063583 3.674889 3.686220 32 H 7.937932 6.962790 6.750983 4.709399 3.118294 33 H 6.803095 3.489847 4.763451 4.164102 2.137322 34 H 4.155316 4.775574 5.736689 0.973682 3.115686 35 H 2.840151 2.258888 6.215946 3.351961 4.126040 36 H 2.453374 7.187433 10.614177 6.052206 6.790002 37 H 4.428950 8.670660 11.367342 6.587778 7.206745 38 H 6.778183 10.749921 12.685357 7.987546 8.689624 39 H 7.116374 9.699399 9.771950 5.778089 7.315244 40 H 4.911492 7.319259 7.985824 3.600262 5.480318 41 H 6.564638 4.511350 2.593063 2.236708 3.702409 42 H 8.854137 4.505729 2.586262 5.975898 6.082617 43 H 7.323758 2.552230 4.506329 5.753574 5.442464 44 H 4.157440 2.306817 6.090336 3.354826 2.077632 45 H 3.481503 3.826031 6.745259 2.735477 2.035653 46 H 4.211279 4.651135 5.515679 2.569159 5.112912 47 H 3.483185 4.396327 6.601537 3.912428 5.936566 48 H 4.615699 3.492194 4.898574 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340964 6.321059 0.000000 9 N 8.993347 11.022500 7.623167 0.000000 10 C 1.320533 1.357555 5.615753 9.703019 0.000000 11 C 2.204910 1.317445 5.583166 11.157992 2.082320 12 C 2.418122 3.593573 3.333826 9.964129 3.456342 13 C 3.285341 4.348504 2.954343 9.976368 4.247253 14 C 4.581776 5.849128 2.474950 10.037629 5.682159 15 C 5.693210 6.839946 3.174210 10.358622 6.702283 16 C 4.650544 6.370737 1.302456 8.884081 5.912355 17 C 5.929076 7.971730 2.304212 7.761578 7.247739 18 C 5.119837 7.256056 1.376536 6.859498 6.414669 19 C 8.059128 10.156040 6.478417 1.161681 8.859293 20 C 5.473985 7.709496 2.456998 5.391649 6.673758 21 C 6.385301 8.648230 3.727503 4.830126 7.546605 22 C 7.093666 9.338978 4.870022 3.507948 8.134692 23 C 7.006585 9.183016 5.080943 2.591387 7.935537 24 C 6.179737 8.297598 4.239231 3.512034 7.101478 25 C 5.359531 7.519712 2.858688 4.834257 6.427814 26 C 4.036587 4.305300 4.417427 11.320628 4.632351 27 C 4.396471 4.328275 5.191060 11.506953 4.711968 28 C 5.485411 4.904432 6.542946 12.825834 5.567689 29 C 6.184087 5.421986 7.205720 13.902175 6.274218 30 C 5.934270 5.399189 6.674552 13.757645 6.213870 31 C 4.929882 4.865877 5.341760 12.530838 5.446226 32 H 2.098706 2.148565 6.224023 9.357322 1.081327 33 H 3.232983 2.146807 6.088812 12.119057 3.143459 34 H 3.106958 4.826348 1.961943 8.135981 4.195039 35 H 5.080125 6.129906 3.319106 10.934100 6.133264 36 H 6.794871 8.868292 3.346603 7.716489 8.101818 37 H 6.768170 9.004293 4.069457 5.634597 7.966456 38 H 7.928996 10.162285 5.831147 3.484723 8.942196 39 H 6.436006 8.413679 4.879569 3.492871 7.220052 40 H 4.950943 6.986158 2.505178 5.651430 5.987534 41 H 4.163715 4.335490 4.943163 10.708598 4.467760 42 H 7.129583 6.142011 8.281596 14.906476 7.096982 43 H 6.733340 6.106700 7.428069 14.660763 7.000882 44 H 3.250877 3.984205 4.059855 10.900756 4.122419 45 H 2.487657 4.185904 2.716076 9.138259 3.728528 46 H 5.559362 6.814840 2.986324 9.628132 6.538364 47 H 6.593630 7.846260 3.479743 10.549773 7.670559 48 H 6.047747 6.848024 4.177147 11.314922 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911769 2.549806 1.531563 0.000000 16 C 5.411926 2.954071 2.511768 1.501186 2.480221 17 C 7.171008 4.752165 4.800030 3.910668 4.681105 18 C 6.593314 4.336872 4.250168 3.666145 4.352800 19 C 10.202820 8.888177 8.893344 8.907450 9.258981 20 C 7.271332 5.300904 5.255677 4.925310 5.481078 21 C 8.272321 6.345564 6.501995 6.139200 6.773104 22 C 9.127261 7.416869 7.563703 7.334288 7.885259 23 C 9.096438 7.600769 7.594317 7.530713 7.930745 24 C 8.191807 6.751638 6.558830 6.582098 6.864903 25 C 7.234143 5.558592 5.305984 5.221482 5.556737 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569426 3.558454 2.528498 3.625197 3.677370 28 C 4.230522 4.694246 3.802969 4.775324 4.685270 29 C 4.586155 5.051946 4.343663 5.125006 5.128704 30 C 4.320983 4.372156 3.842951 4.418888 4.665598 31 C 3.655459 3.097692 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175453 6.581347 7.545504 33 H 1.081481 2.862225 3.513115 4.834738 5.836065 34 H 4.224111 2.612100 1.920590 2.522132 3.114201 35 H 4.919234 2.756660 2.168321 1.093923 2.157348 36 H 8.097499 5.711059 5.859848 4.948265 5.682677 37 H 8.542728 6.506199 6.797145 6.307356 7.053593 38 H 9.975631 8.282289 8.528556 8.268694 8.867390 39 H 8.417582 7.205677 6.898369 7.057241 7.205198 40 H 6.667172 5.065732 4.582053 4.589948 4.777616 41 H 3.818487 3.793144 2.718168 3.868246 3.826079 42 H 5.414346 6.097516 5.427263 6.178234 6.098913 43 H 5.003253 5.053277 4.690700 5.090460 5.379727 44 H 2.758365 1.091995 2.186480 2.829825 4.238527 45 H 3.312803 1.091705 2.178380 2.733831 4.167885 46 H 5.954832 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714333 3.506118 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739581 10.265881 6.742933 27 C 4.873268 7.233876 6.554315 10.517462 7.367863 28 C 6.129252 8.526840 7.908903 11.857004 8.750578 29 C 6.570029 8.971560 8.541870 12.893616 9.534155 30 C 5.856053 8.187002 7.939918 12.698231 9.067047 31 C 4.508418 6.820095 6.580715 11.450638 7.731525 32 H 6.688316 7.830220 6.908318 8.609406 6.949243 33 H 5.700575 7.607680 7.159494 11.135461 7.986569 34 H 2.483599 4.219905 3.197893 7.076832 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827946 2.745142 2.728079 4.583871 2.160437 38 H 6.864515 5.076600 4.648538 2.669478 3.407051 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761165 4.026020 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762352 6.913258 42 H 7.636814 10.040788 9.621039 13.913834 10.607295 43 H 6.494980 8.736933 8.632565 13.583279 9.834333 44 H 3.382124 5.117582 4.973201 9.809842 6.076318 45 H 2.537405 3.880331 3.478095 8.047446 4.408015 46 H 2.758995 4.803013 4.190967 8.565570 5.084130 47 H 2.698369 4.505269 4.412775 9.441853 5.596085 48 H 3.433132 5.713489 5.405729 10.231496 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012622 9.050685 9.006038 7.897756 6.689886 27 C 8.695207 9.599922 9.356599 8.136461 7.054982 28 C 10.079021 10.984782 10.719864 9.480512 8.422938 29 C 10.824655 11.830407 11.693707 10.510594 9.371507 30 C 10.292293 11.397808 11.423682 10.334747 9.106947 31 C 8.933768 10.062863 10.147783 9.108610 7.848834 32 H 7.726412 8.140421 7.832540 7.055652 6.582534 33 H 9.019315 9.958285 9.980361 9.054490 8.016815 34 H 5.113306 5.994103 5.829346 4.705901 3.525527 35 H 6.797087 8.064158 8.390535 7.529039 6.155326 36 H 2.933262 4.254304 5.276103 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258637 9.048277 8.672600 7.399988 6.420448 42 H 11.903656 12.898408 12.733817 11.531296 10.414154 43 H 11.011562 12.169543 12.280103 11.238614 9.978221 44 H 7.040242 8.188958 8.494834 7.714725 6.486254 45 H 5.352205 6.446491 6.739408 6.015311 4.828201 46 H 6.441297 7.424569 7.300416 6.139712 4.911852 47 H 6.796925 7.949369 8.099218 7.128050 5.817947 48 H 7.831936 8.930469 8.926169 7.808712 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560075 6.390675 7.185710 7.225734 33 H 3.025405 3.438831 3.827271 3.878886 3.505784 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280631 8.309337 9.596965 10.010462 9.180824 37 H 8.314889 9.137454 10.505983 11.136356 10.479775 38 H 10.029707 10.623273 12.008909 12.824313 12.346041 39 H 8.121721 8.175751 9.467942 10.592348 10.558362 40 H 5.868475 6.119188 7.467295 8.466232 8.293103 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928627 4.004481 45 H 3.453037 4.474035 5.692960 6.109528 5.407957 46 H 3.322214 3.670070 4.771210 5.480184 5.254126 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662393 3.192077 3.949806 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822246 4.808072 0.000000 35 H 2.807474 7.106733 4.793399 3.518987 0.000000 36 H 7.816807 8.631814 8.543844 5.258357 5.204848 37 H 9.100171 8.215329 9.227695 5.649247 6.812176 38 H 10.996799 8.904217 10.812695 7.019752 8.936638 39 H 9.407919 7.081294 9.301218 4.984553 8.066289 40 H 7.091803 6.215343 7.405758 2.731351 5.606514 41 H 3.368342 5.172693 3.973065 3.164631 4.516600 42 H 3.389504 7.965427 4.643314 6.927122 6.047155 43 H 2.133472 8.032125 4.069588 6.551269 4.550153 44 H 2.775167 5.156290 2.734511 3.611921 2.594811 45 H 4.087954 4.572745 3.812816 2.518249 3.038811 46 H 4.258876 7.272835 6.122212 2.676361 3.059560 47 H 4.440082 8.507066 6.783141 3.933825 2.523646 48 H 3.086977 7.800569 5.644994 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313644 0.000000 38 H 4.718788 2.461850 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754568 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812484 10.093435 7.335969 5.439500 42 H 11.075723 12.220298 13.896821 11.572405 9.489745 43 H 9.680611 11.114262 13.085596 11.515868 9.207521 44 H 6.009810 7.058641 8.999940 8.226013 6.039500 45 H 4.786937 5.462710 7.270659 6.585747 4.512111 46 H 5.816208 6.879732 8.452520 6.364816 4.026421 47 H 5.399161 6.987041 8.883120 7.543803 5.152016 48 H 6.713369 8.115237 9.923414 8.071527 5.684145 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925581 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505813 6.443052 6.090450 4.754889 4.373841 47 H 4.904111 6.914499 6.016787 4.936836 4.823156 48 H 3.546362 5.176248 4.590451 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083858207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709704431 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000000 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000829 -0.000000692 2 9 -0.000000048 -0.000000352 -0.000000261 3 9 0.000000744 0.000000863 0.000000439 4 8 0.000000181 0.000000231 0.000000151 5 7 -0.000000506 0.000000186 0.000000349 6 7 -0.000000650 0.000000386 0.000000403 7 7 -0.000000637 0.000000654 0.000000742 8 7 -0.000000016 -0.000000237 -0.000000274 9 7 -0.000000261 0.000000320 0.000000272 10 6 -0.000000695 0.000000584 0.000000730 11 6 -0.000000664 0.000000287 0.000000491 12 6 -0.000000368 -0.000000064 0.000000077 13 6 0.000000055 0.000000035 -0.000000037 14 6 0.000000211 -0.000000289 -0.000000265 15 6 0.000000709 -0.000000227 -0.000000389 16 6 0.000000170 -0.000000441 -0.000000348 17 6 -0.000000169 -0.000000732 -0.000000539 18 6 0.000000003 -0.000000449 -0.000000379 19 6 0.000000026 0.000000068 0.000000403 20 6 -0.000000103 -0.000000280 -0.000000283 21 6 -0.000000366 -0.000000397 -0.000000224 22 6 -0.000000422 -0.000000270 -0.000000031 23 6 -0.000000223 0.000000054 -0.000000010 24 6 0.000000055 0.000000202 -0.000000008 25 6 0.000000084 0.000000014 -0.000000023 26 6 0.000000263 0.000000104 0.000000006 27 6 0.000000411 0.000000455 0.000000199 28 6 0.000000565 0.000000537 0.000000285 29 6 0.000000523 0.000000363 0.000000124 30 6 0.000000264 0.000000080 -0.000000041 31 6 0.000000184 -0.000000065 -0.000000035 32 1 -0.000000829 0.000000777 0.000000863 33 1 -0.000000520 0.000000300 0.000000375 34 1 0.000000146 0.000000156 0.000000050 35 1 0.000000169 -0.000000502 -0.000000424 36 1 -0.000000318 -0.000000949 -0.000000597 37 1 -0.000000547 -0.000000639 -0.000000340 38 1 -0.000000544 -0.000000399 -0.000000089 39 1 0.000000236 0.000000395 0.000000268 40 1 0.000000262 0.000000144 0.000000044 41 1 0.000000478 0.000000597 0.000000290 42 1 0.000000579 0.000000487 0.000000190 43 1 0.000000196 -0.000000068 -0.000000140 44 1 -0.000000438 -0.000000264 -0.000000039 45 1 -0.000000462 -0.000000175 -0.000000023 46 1 0.000000758 -0.000000042 -0.000000293 47 1 0.000000793 -0.000000446 -0.000000608 48 1 0.000000794 -0.000000161 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000949 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000030 Search for a local minimum. Step number 213 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 114 115 117 118 120 121 122 123 124 125 126 127 129 130 133 135 136 137 139 141 142 143 144 145 146 152 153 154 155 157 158 160 161 162 163 166 169 170 172 173 174 176 177 178 179 180 181 182 184 185 186 187 188 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 213 DE= -8.19D-12 DEPred=-8.48D-12 R= 9.65D-01 Trust test= 9.65D-01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00012 0.00245 0.00298 0.00367 Eigenvalues --- 0.00441 0.00584 0.00954 0.01145 0.01176 Eigenvalues --- 0.01328 0.01517 0.01619 0.01718 0.01782 Eigenvalues --- 0.01899 0.02005 0.02011 0.02073 0.02087 Eigenvalues --- 0.02119 0.02141 0.02192 0.02214 0.02224 Eigenvalues --- 0.02248 0.02286 0.02319 0.02392 0.02505 Eigenvalues --- 0.02697 0.02856 0.02920 0.03653 0.03808 Eigenvalues --- 0.04246 0.04528 0.04692 0.05116 0.05199 Eigenvalues --- 0.05392 0.05429 0.05577 0.06131 0.06395 Eigenvalues --- 0.06651 0.07192 0.08326 0.08928 0.10392 Eigenvalues --- 0.10603 0.11240 0.11871 0.12373 0.13419 Eigenvalues --- 0.13676 0.14148 0.14381 0.14716 0.14884 Eigenvalues --- 0.15178 0.15269 0.15576 0.15710 0.15919 Eigenvalues --- 0.16003 0.16295 0.18112 0.18662 0.18879 Eigenvalues --- 0.19343 0.20488 0.21119 0.21316 0.21644 Eigenvalues --- 0.21977 0.22291 0.22486 0.22935 0.23283 Eigenvalues --- 0.23644 0.24193 0.24842 0.25519 0.25826 Eigenvalues --- 0.26265 0.26770 0.27344 0.28817 0.29814 Eigenvalues --- 0.30074 0.30630 0.31445 0.32391 0.32398 Eigenvalues --- 0.32877 0.33570 0.33966 0.34215 0.34649 Eigenvalues --- 0.34801 0.34997 0.35187 0.35332 0.35487 Eigenvalues --- 0.35683 0.35954 0.36189 0.36606 0.36738 Eigenvalues --- 0.36866 0.37579 0.38167 0.38945 0.39734 Eigenvalues --- 0.40820 0.42651 0.43575 0.43882 0.44239 Eigenvalues --- 0.44735 0.45163 0.45941 0.46641 0.46929 Eigenvalues --- 0.47539 0.48272 0.48810 0.49637 0.50695 Eigenvalues --- 0.51240 0.52523 0.53786 0.55350 0.57417 Eigenvalues --- 0.62959 0.65413 1.25600 Eigenvalue 1 is 5.86D-12 Eigenvector: D63 D65 D67 D64 D66 1 0.30380 0.29828 0.29125 0.24312 0.23760 D68 D73 D6 D5 D74 1 0.23057 -0.22289 -0.20625 -0.20552 -0.20489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.25356277D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 0.00000 0.00001 0.00001 2.56542 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04342 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 -0.00001 -0.00001 2.83682 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70177 R33 2.64775 0.00000 0.00000 0.00001 0.00001 2.64776 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00001 -0.00001 1.56255 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00001 -0.00001 1.96239 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00001 -0.00001 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00001 0.00001 1.90000 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92010 A22 1.92681 0.00000 0.00000 -0.00001 -0.00001 1.92680 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 0.00001 0.00001 1.91611 A25 1.90543 -0.00000 0.00000 -0.00001 -0.00001 1.90542 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92635 A27 1.93710 0.00000 0.00000 -0.00001 -0.00001 1.93709 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88711 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00001 0.00001 1.89276 A33 1.91514 0.00000 0.00000 -0.00001 -0.00001 1.91513 A34 1.93201 0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92707 0.00000 0.00000 -0.00001 -0.00001 1.92706 A36 1.90126 -0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 0.00001 0.00001 1.89360 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00001 0.00001 1.98237 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00001 -0.00001 2.16073 A42 1.92787 -0.00000 0.00000 0.00001 0.00001 1.92787 A43 2.11160 0.00000 0.00000 -0.00001 -0.00001 2.11159 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24340 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 -0.00001 -0.00001 2.08477 A47 2.20883 -0.00000 0.00000 0.00001 0.00001 2.20884 A48 2.11808 -0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00001 0.00001 2.10268 A56 2.08835 0.00000 0.00000 -0.00000 -0.00000 2.08834 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08875 A62 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 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0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00001 0.00001 3.13381 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14063 -0.00000 0.00000 0.00000 0.00000 -3.14062 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 0.000035 0.000004 NO Predicted change in Energy=-6.832582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989603 7.932671 6.655185 2 9 0 -2.048463 10.786297 2.831780 3 9 0 2.369607 9.510088 -0.033280 4 8 0 1.063248 8.401848 4.432483 5 7 0 1.116154 11.122830 5.115045 6 7 0 2.082062 10.826778 6.007264 7 7 0 2.796571 12.409285 4.554806 8 7 0 -0.504020 7.371621 6.474167 9 7 0 3.790348 4.335418 11.992551 10 6 0 3.063902 11.625413 5.630470 11 6 0 1.562572 12.059168 4.254271 12 6 0 -0.124553 10.393503 5.118206 13 6 0 -0.076263 9.167872 4.167959 14 6 0 -1.366550 8.305728 4.350765 15 6 0 -1.345520 7.084234 3.427078 16 6 0 -1.491319 7.859260 5.778578 17 6 0 -2.204470 7.262028 8.025249 18 6 0 -0.879885 7.033826 7.754584 19 6 0 3.001869 4.797996 11.275734 20 6 0 0.115765 6.469311 8.673831 21 6 0 -0.119544 6.405010 10.053566 22 6 0 0.820911 5.856479 10.908802 23 6 0 2.028333 5.364751 10.395339 24 6 0 2.278074 5.434382 9.019376 25 6 0 1.328956 5.981772 8.171399 26 6 0 0.036608 9.654006 2.730900 27 6 0 1.163770 9.344273 1.971481 28 6 0 1.277974 9.821973 0.674997 29 6 0 0.301331 10.612564 0.089026 30 6 0 -0.827793 10.929831 0.836448 31 6 0 -0.939398 10.449642 2.130141 32 1 0 4.007942 11.647165 6.157334 33 1 0 0.960194 12.445511 3.443419 34 1 0 0.944293 8.018619 5.319637 35 1 0 -2.230685 8.930521 4.106687 36 1 0 -2.751837 7.052567 8.932883 37 1 0 -1.038838 6.806236 10.468511 38 1 0 0.634375 5.812848 11.976580 39 1 0 3.214976 5.056770 8.623751 40 1 0 1.516906 6.032120 7.104665 41 1 0 1.949479 8.739805 2.406830 42 1 0 0.429824 10.968759 -0.926730 43 1 0 -1.624416 11.544381 0.431909 44 1 0 -0.941873 11.060913 4.837137 45 1 0 -0.279919 10.058421 6.145531 46 1 0 -0.449715 6.490558 3.621289 47 1 0 -2.227511 6.459861 3.592086 48 1 0 -1.333232 7.398097 2.380245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862855 0.000000 3 F 8.714640 5.418175 0.000000 4 O 4.646088 4.234453 4.783076 0.000000 5 N 5.422766 3.916805 5.538713 2.805786 0.000000 6 N 5.875155 5.210237 6.189065 3.065648 1.347842 7 N 7.611273 5.392334 5.444096 4.367942 2.189208 8 N 2.554539 5.226117 7.428166 2.772394 4.306245 9 N 9.348553 12.634290 13.168763 9.007083 10.025984 10 C 7.164587 5.888383 6.085615 3.978588 2.076529 11 C 6.596565 4.084514 5.052941 3.695548 1.347943 12 C 4.077563 3.013879 5.791293 2.418218 1.439195 13 C 4.024869 2.879974 4.873377 1.398303 2.478043 14 C 2.843207 2.987565 5.884659 2.433071 3.831972 15 C 3.720690 3.814941 5.626812 2.923886 5.021885 16 C 1.737437 4.190653 7.170055 2.938058 4.229667 17 C 1.715596 6.278291 9.534980 4.988500 5.865290 18 C 2.543131 6.299255 8.794425 4.084557 5.260351 19 C 8.189835 11.518072 12.267737 7.973461 9.028485 20 C 3.982419 7.579565 9.494204 4.756201 5.943145 21 C 4.703188 8.664329 10.843517 6.081360 6.940733 22 C 6.076500 9.888109 11.639437 6.962782 7.835129 23 C 6.764809 10.159766 11.227483 6.760990 7.865688 24 C 6.291206 9.254635 9.928260 5.596538 6.996592 25 C 4.975426 7.937377 8.991592 4.461710 5.984736 26 C 5.246043 2.374822 3.619985 2.348888 3.001169 27 C 6.417182 3.624636 2.345337 2.637196 3.612137 28 C 7.585798 4.080051 1.338130 4.022632 4.629519 29 C 7.818345 3.615855 2.346951 4.932890 5.117145 30 C 6.893047 2.343499 3.604922 4.785207 4.703464 31 C 5.569067 1.354864 4.063578 3.674892 3.686209 32 H 7.937944 6.962790 6.750922 4.709396 3.118289 33 H 6.803092 3.489858 4.763464 4.164142 2.137321 34 H 4.155312 4.775569 5.736700 0.973682 3.115689 35 H 2.840160 2.258871 6.215940 3.351960 4.126056 36 H 2.453370 7.187415 10.614174 6.052192 6.790013 37 H 4.428972 8.670634 11.367319 6.587744 7.206703 38 H 6.778208 10.749892 12.685320 7.987505 8.689573 39 H 7.116379 9.699391 9.771943 5.778079 7.315268 40 H 4.911492 7.319262 7.985839 3.600274 5.480376 41 H 6.564642 4.511347 2.593064 2.236715 3.702387 42 H 8.854137 4.505728 2.586258 5.975903 6.082584 43 H 7.323753 2.552231 4.506326 5.753577 5.442444 44 H 4.157451 2.306819 6.090314 3.354830 2.077630 45 H 3.481515 3.826029 6.745248 2.735483 2.035655 46 H 4.211324 4.651095 5.515616 2.569071 5.112847 47 H 3.483179 4.396381 6.601565 3.912375 5.936563 48 H 4.615674 3.492183 4.898636 3.310939 5.229940 6 7 8 9 10 6 N 0.000000 7 N 2.263732 0.000000 8 N 4.340959 6.321068 0.000000 9 N 8.993311 11.022475 7.623168 0.000000 10 C 1.320531 1.357561 5.615749 9.702980 0.000000 11 C 2.204913 1.317444 5.583175 11.157969 2.082321 12 C 2.418119 3.593572 3.333826 9.964108 3.456336 13 C 3.285327 4.348515 2.954334 9.976348 4.247244 14 C 4.581768 5.849136 2.474944 10.037621 5.682152 15 C 5.693181 6.839945 3.174187 10.358593 6.702256 16 C 4.650538 6.370741 1.302457 8.884082 5.912350 17 C 5.929086 7.971740 2.304213 7.761596 7.247747 18 C 5.119838 7.256064 1.376535 6.859507 6.414670 19 C 8.059096 10.156020 6.478415 1.161681 8.859260 20 C 5.473976 7.709498 2.456994 5.391657 6.673750 21 C 6.385269 8.648202 3.727501 4.830127 7.546570 22 C 7.093620 9.338938 4.870019 3.507947 8.134642 23 C 7.006555 9.182998 5.080938 2.591392 7.935507 24 C 6.179739 8.297619 4.239225 3.512046 7.101484 25 C 5.359546 7.519745 2.858685 4.834267 6.427834 26 C 4.036562 4.305298 4.417421 11.320606 4.632328 27 C 4.396433 4.328268 5.191056 11.506927 4.711932 28 C 5.485368 4.904411 6.542943 12.825808 5.567643 29 C 6.184046 5.421957 7.205714 13.902147 6.274174 30 C 5.934241 5.399166 6.674546 13.757621 6.213837 31 C 4.929861 4.865868 5.341753 12.530816 5.446205 32 H 2.098707 2.148567 6.224023 9.357283 1.081329 33 H 3.232984 2.146806 6.088818 12.119036 3.143459 34 H 3.106944 4.826369 1.961926 8.135956 4.195035 35 H 5.080134 6.129919 3.319112 10.934105 6.133270 36 H 6.794887 8.868303 3.346604 7.716518 8.101831 37 H 6.768124 9.004245 4.069456 5.634596 7.966403 38 H 7.928935 10.162223 5.831146 3.484712 8.942126 39 H 6.436030 8.413729 4.879567 3.492881 7.220085 40 H 4.951003 6.986240 2.505181 5.651439 5.987602 41 H 4.163671 4.335487 4.943159 10.708570 4.467721 42 H 7.129538 6.141974 8.281590 14.906446 7.096931 43 H 6.733314 6.106674 7.428061 14.660738 7.000852 44 H 3.250877 3.984192 4.059859 10.900741 4.122411 45 H 2.487659 4.185900 2.716085 9.138243 3.728524 46 H 5.559278 6.814774 2.986324 9.628125 6.538276 47 H 6.593592 7.846265 3.479672 10.549677 7.670527 48 H 6.047756 6.848065 4.177139 11.314923 6.911509 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324579 1.551604 0.000000 14 C 4.762077 2.547612 1.562546 0.000000 15 C 5.821616 3.911769 2.549797 1.531564 0.000000 16 C 5.411930 2.954070 2.511761 1.501183 2.480217 17 C 7.171013 4.752167 4.800020 3.910658 4.681088 18 C 6.593319 4.336871 4.250157 3.666137 4.352777 19 C 10.202801 8.888159 8.893322 8.907438 9.258946 20 C 7.271331 5.300896 5.255662 4.925300 5.481049 21 C 8.272294 6.345540 6.501973 6.139193 6.773087 22 C 9.127223 7.416839 7.563677 7.334279 7.885240 23 C 9.096421 7.600749 7.594294 7.530699 7.930710 24 C 8.191823 6.751639 6.558818 6.582084 6.864855 25 C 7.234170 5.558601 5.305978 5.221471 5.556692 26 C 3.230175 2.504408 1.521251 2.531930 2.999778 27 C 3.569430 3.558447 2.528501 3.625202 3.677373 28 C 4.230513 4.694235 3.802971 4.775330 4.685284 29 C 4.586137 5.051932 4.343662 5.125011 5.128724 30 C 4.320967 4.372145 3.842950 4.418892 4.665621 31 C 3.655455 3.097686 2.557467 3.116087 3.629456 32 H 3.125897 4.441730 5.175446 6.581341 7.545475 33 H 1.081480 2.862223 3.513135 4.834751 5.836083 34 H 4.224134 2.612102 1.920593 2.522130 3.114177 35 H 4.919249 2.756679 2.168323 1.093925 2.157351 36 H 8.097505 5.711062 5.859839 4.948256 5.682660 37 H 8.542682 6.506164 6.797119 6.307351 7.053589 38 H 9.975576 8.282250 8.528525 8.268687 8.867378 39 H 8.417623 7.205693 6.898368 7.057230 7.205146 40 H 6.667244 5.065774 4.582070 4.589942 4.777559 41 H 3.818496 3.793137 2.718170 3.868250 3.826074 42 H 5.414321 6.097500 5.427262 6.178240 6.098936 43 H 5.003233 5.053265 4.690698 5.090462 5.379752 44 H 2.758349 1.091993 2.186478 2.829833 4.238534 45 H 3.312798 1.091703 2.178381 2.733840 4.167887 46 H 5.954778 4.192788 2.757956 2.160454 1.092078 47 H 6.793780 4.714342 3.506112 2.173493 1.093150 48 H 5.798555 4.234359 2.812116 2.169759 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431625 0.000000 18 C 2.227059 1.371080 0.000000 19 C 7.731675 6.613854 5.697846 0.000000 20 C 3.591262 2.536247 1.467995 4.229987 0.000000 21 C 4.719336 3.032402 2.501769 3.717447 1.401134 22 C 5.973001 4.409465 3.771995 2.451857 2.422373 23 C 6.318623 5.208992 4.268152 1.429714 2.800278 24 C 5.530924 4.941839 3.759072 2.453573 2.421995 25 C 4.147831 3.761052 2.481839 3.719793 1.400701 26 C 3.852793 6.226887 5.739573 10.265856 6.742920 27 C 4.873269 7.233871 6.554309 10.517432 7.367850 28 C 6.129255 8.526836 7.908898 11.856973 8.750567 29 C 6.570028 8.971553 8.541862 12.893585 9.534141 30 C 5.856050 8.186995 7.939910 12.698205 9.067034 31 C 4.508413 6.820087 6.580706 11.450614 7.731512 32 H 6.688314 7.830236 6.908325 8.609374 6.949242 33 H 5.700577 7.607677 7.159495 11.135443 7.986565 34 H 2.483591 4.219890 3.197875 7.076802 3.786479 35 H 2.118840 4.259071 4.327733 9.790436 5.694048 36 H 3.491318 1.080409 2.212000 6.608871 2.937760 37 H 4.827946 2.745173 2.728088 4.583879 2.160440 38 H 6.864517 5.076630 4.648550 2.669482 3.407059 39 H 6.172371 5.881475 4.629479 2.673087 3.406301 40 H 3.761165 4.026013 2.677763 4.596302 2.148630 41 H 4.897258 7.141831 6.286028 9.762318 6.913245 42 H 7.636814 10.040781 9.621031 13.913801 10.607281 43 H 6.494975 8.736923 8.632555 13.583253 9.834319 44 H 3.382127 5.117591 4.973205 9.809830 6.076317 45 H 2.537410 3.880341 3.478101 8.047434 4.408012 46 H 2.759018 4.803040 4.190980 8.565555 5.084132 47 H 2.698341 4.505212 4.412700 9.441751 5.595995 48 H 3.433122 5.713461 5.405713 10.231488 6.524680 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410876 1.401181 0.000000 24 C 2.785721 2.423101 1.400176 0.000000 25 C 2.412434 2.786967 2.411587 1.385470 0.000000 26 C 8.012602 9.050659 9.006014 7.897742 6.689880 27 C 8.695186 9.599894 9.356572 8.136445 7.054976 28 C 10.079001 10.984754 10.719837 9.480497 8.422932 29 C 10.824634 11.830378 11.693680 10.510577 9.371499 30 C 10.292273 11.397783 11.423658 10.334732 9.106940 31 C 8.933749 10.062839 10.147760 9.108595 7.848827 32 H 7.726380 8.140372 7.832513 7.055664 6.582560 33 H 9.019286 9.958247 9.980344 9.054503 8.016838 34 H 5.113274 5.994067 5.829314 4.705881 3.525515 35 H 6.797095 8.064165 8.390536 7.529038 6.155327 36 H 2.933296 4.254340 5.276127 5.284506 4.287112 37 H 1.085477 2.134142 3.389803 3.870902 3.400428 38 H 2.148728 1.084826 2.155048 3.404414 3.871741 39 H 3.870549 3.404782 2.154414 1.084848 2.148795 40 H 3.393086 3.871268 3.396391 2.145410 1.084334 41 H 8.258614 9.048247 8.672571 7.399971 6.420440 42 H 11.903634 12.898378 12.733788 11.531278 10.414145 43 H 11.011542 12.169517 12.280078 11.238599 9.978213 44 H 7.040227 8.188935 8.494821 7.714728 6.486266 45 H 5.352184 6.446464 6.739394 6.015318 4.828218 46 H 6.441314 7.424581 7.300405 6.139681 4.911826 47 H 6.796857 7.949295 8.099118 7.127929 5.817829 48 H 7.831929 8.930465 8.926160 7.808698 6.529217 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822837 2.428168 1.386444 0.000000 30 C 2.442103 2.787224 2.384883 1.390761 0.000000 31 C 1.395183 2.381246 2.725463 2.394181 1.384442 32 H 5.611117 5.560035 6.390624 7.185661 7.225700 33 H 3.025425 3.438855 3.827283 3.878884 3.505778 34 H 3.193735 3.607725 4.993607 5.873776 5.631557 35 H 2.748970 4.031454 4.988173 5.038052 4.081643 36 H 7.280625 8.309333 9.596962 10.010455 9.180816 37 H 8.314866 9.137430 10.505960 11.136332 10.479753 38 H 10.029676 10.623240 12.008875 12.824278 12.346011 39 H 8.121717 8.175745 9.467937 10.592341 10.558357 40 H 5.868489 6.119203 7.467309 8.466243 8.293113 41 H 2.144729 1.082704 2.149710 3.405265 3.869826 42 H 3.906590 3.402537 2.144762 1.084041 2.166082 43 H 3.408501 3.871013 3.383733 2.166646 1.084404 44 H 2.715336 3.948743 4.877100 4.928603 4.004461 45 H 3.453034 4.474030 5.692950 6.109515 5.407946 46 H 3.322153 3.669998 4.771150 5.480135 5.254086 47 H 4.008795 4.737824 5.665830 5.992612 5.434462 48 H 2.662432 3.192133 3.949866 4.272503 3.887406 31 32 33 34 35 31 C 0.000000 32 H 6.490649 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430694 4.822242 4.808099 0.000000 35 H 2.807469 7.106741 4.793410 3.518991 0.000000 36 H 7.816799 8.631837 8.543841 5.258343 5.204852 37 H 9.100149 8.215280 9.227647 5.649210 6.812187 38 H 10.996771 8.904146 10.812641 7.019712 8.936648 39 H 9.407914 7.081335 9.301256 4.984547 8.066290 40 H 7.091813 6.215418 7.405824 2.731371 5.606518 41 H 3.368340 5.172649 3.973092 3.164642 4.516598 42 H 3.389500 7.965370 4.643305 6.927128 6.047148 43 H 2.133470 8.032093 4.069574 6.551271 4.550144 44 H 2.775155 5.156286 2.734487 3.611922 2.594833 45 H 4.087948 4.572745 3.812806 2.518251 3.038837 46 H 4.258832 7.272745 6.122168 2.676307 3.059556 47 H 4.440142 8.507026 6.783182 3.933764 2.523685 48 H 3.087002 7.800585 5.645045 3.769907 2.476761 36 37 38 39 40 36 H 0.000000 37 H 2.313697 0.000000 38 H 4.718837 2.461856 0.000000 39 H 6.299335 4.955673 4.297978 0.000000 40 H 4.754562 4.294943 4.956056 2.478380 0.000000 41 H 8.218182 8.812459 10.093398 7.335962 5.439516 42 H 11.075716 12.220273 13.896785 11.572396 9.489755 43 H 9.680601 11.114238 13.085565 11.515862 9.207529 44 H 6.009820 7.058615 8.999910 8.226030 6.039539 45 H 4.786947 5.462675 7.270623 6.585770 4.512163 46 H 5.816240 6.879765 8.452540 6.364773 4.026373 47 H 5.399105 6.986998 8.883060 7.543671 5.151877 48 H 6.713337 8.115233 9.923413 8.071515 5.684129 41 42 43 44 45 41 H 0.000000 42 H 4.288380 0.000000 43 H 4.953654 2.529257 0.000000 44 H 4.433267 5.925555 4.483931 0.000000 45 H 4.548280 7.165844 6.054851 1.776251 0.000000 46 H 3.505732 6.443007 6.090418 4.754855 4.373817 47 H 4.904102 6.914570 6.016875 4.936871 4.823155 48 H 3.546418 5.176300 4.590477 4.427833 4.729077 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773250 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340535 0.0735365 0.0657713 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5099949307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4725794838 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000025 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003240 -0.000001625 -0.000001385 2 9 0.000000688 0.000000456 -0.000000934 3 9 0.000001841 0.000000693 -0.000000318 4 8 -0.000000490 0.000003423 -0.000000692 5 7 -0.000006417 -0.000001308 0.000000457 6 7 0.000000196 0.000000204 -0.000000931 7 7 0.000001302 -0.000003033 0.000004029 8 7 -0.000003306 0.000001405 0.000000086 9 7 -0.000000363 -0.000000386 -0.000000820 10 6 0.000002733 0.000006444 -0.000000816 11 6 0.000000113 -0.000000692 0.000001458 12 6 0.000001801 -0.000001180 -0.000001864 13 6 0.000002810 -0.000000273 -0.000000724 14 6 -0.000001441 0.000000309 -0.000001569 15 6 0.000000164 0.000000488 -0.000000611 16 6 -0.000000037 -0.000001002 -0.000001347 17 6 0.000000457 -0.000001036 0.000002195 18 6 -0.000000812 -0.000001441 0.000001060 19 6 -0.000002580 0.000003257 0.000000538 20 6 -0.000001168 -0.000001074 0.000002721 21 6 0.000000759 0.000001230 -0.000001080 22 6 0.000000217 -0.000001517 -0.000002170 23 6 0.000001208 -0.000001539 0.000000002 24 6 -0.000000465 0.000000267 0.000002706 25 6 -0.000000410 -0.000000777 -0.000000117 26 6 0.000000782 -0.000001602 0.000001109 27 6 0.000001070 0.000000737 0.000000504 28 6 0.000000351 -0.000000436 0.000001929 29 6 0.000001543 0.000000835 -0.000001460 30 6 -0.000001210 0.000000601 0.000000476 31 6 -0.000001967 -0.000000249 0.000001068 32 1 -0.000001721 0.000000402 0.000000469 33 1 -0.000001184 0.000000803 -0.000000108 34 1 0.000000071 0.000000120 -0.000000172 35 1 0.000000825 -0.000001385 0.000000780 36 1 0.000000727 -0.000001053 -0.000000707 37 1 -0.000000438 -0.000000968 -0.000000899 38 1 -0.000001065 -0.000000201 -0.000000293 39 1 0.000000533 0.000000415 -0.000000506 40 1 0.000000514 0.000000945 -0.000000749 41 1 0.000000453 0.000000536 0.000000101 42 1 0.000000460 0.000000632 -0.000000228 43 1 0.000000019 0.000000036 -0.000000348 44 1 -0.000001473 0.000000110 0.000000235 45 1 -0.000000982 -0.000000335 0.000001033 46 1 0.000000709 -0.000000722 -0.000000598 47 1 0.000000613 0.000000079 -0.000000512 48 1 0.000001332 -0.000000592 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006444 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004663 RMS 0.000000953 Search for a local minimum. Step number 214 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 DE= 5.27D-10 DEPred=-6.83D-12 R=-7.71D+01 Trust test=-7.71D+01 RLast= 2.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00196 0.00232 0.00288 0.00385 Eigenvalues --- 0.00410 0.00748 0.00815 0.01039 0.01109 Eigenvalues --- 0.01356 0.01539 0.01676 0.01771 0.01828 Eigenvalues --- 0.01933 0.01995 0.02043 0.02070 0.02116 Eigenvalues --- 0.02136 0.02154 0.02192 0.02205 0.02221 Eigenvalues --- 0.02228 0.02302 0.02319 0.02412 0.02463 Eigenvalues --- 0.02590 0.03071 0.03351 0.03505 0.03819 Eigenvalues --- 0.04219 0.04594 0.04931 0.05000 0.05113 Eigenvalues --- 0.05434 0.05535 0.05659 0.06189 0.06443 Eigenvalues --- 0.06721 0.07530 0.08158 0.08670 0.09118 Eigenvalues --- 0.10689 0.11401 0.11784 0.12492 0.13193 Eigenvalues --- 0.14001 0.14319 0.14507 0.14704 0.14923 Eigenvalues --- 0.15296 0.15345 0.15586 0.15730 0.15879 Eigenvalues --- 0.16091 0.16869 0.18592 0.18864 0.19089 Eigenvalues --- 0.19930 0.20617 0.21107 0.21337 0.21615 Eigenvalues --- 0.21781 0.22167 0.22681 0.22754 0.23452 Eigenvalues --- 0.23963 0.24297 0.24788 0.24843 0.26051 Eigenvalues --- 0.26175 0.26732 0.28687 0.28870 0.29810 Eigenvalues --- 0.30028 0.30569 0.31142 0.32279 0.32930 Eigenvalues --- 0.33271 0.33770 0.33998 0.34222 0.34534 Eigenvalues --- 0.34722 0.34951 0.35277 0.35332 0.35742 Eigenvalues --- 0.35785 0.36152 0.36411 0.36637 0.36888 Eigenvalues --- 0.36986 0.37401 0.37871 0.38945 0.40042 Eigenvalues --- 0.41399 0.42265 0.42798 0.43880 0.44400 Eigenvalues --- 0.44975 0.45507 0.46335 0.46495 0.46879 Eigenvalues --- 0.47401 0.47789 0.48162 0.49209 0.50202 Eigenvalues --- 0.50737 0.51469 0.53134 0.54484 0.55344 Eigenvalues --- 0.57882 0.63270 1.25009 Eigenvalue 1 is 3.55D-11 Eigenvector: D68 D67 D66 D65 D64 1 0.21663 0.21503 0.21395 0.21235 0.21043 D63 D73 D74 D36 D43 1 0.20883 -0.19006 -0.17956 0.15166 0.15141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-6.66154067D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98658. Iteration 1 RMS(Cart)= 0.00013284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00002 -0.00002 3.28326 R2 3.24201 0.00000 0.00000 0.00002 0.00002 3.24203 R3 2.56032 -0.00000 -0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 0.00000 0.00000 -0.00001 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 0.00002 0.00001 2.64242 R6 1.83999 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00000 -0.00002 -0.00001 2.54704 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 -0.00000 -0.00000 -0.00002 -0.00002 2.71967 R10 2.49544 0.00000 0.00000 -0.00000 0.00000 2.49544 R11 2.56542 -0.00000 -0.00001 0.00000 -0.00001 2.56541 R12 2.48961 0.00000 0.00000 0.00002 0.00002 2.48963 R13 2.46129 -0.00000 -0.00000 0.00001 0.00001 2.46130 R14 2.60127 0.00000 0.00000 -0.00001 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 0.00000 0.00000 2.04342 R17 2.04370 0.00000 0.00000 0.00001 0.00001 2.04371 R18 2.93211 -0.00000 -0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 0.00000 0.00000 -0.00001 -0.00001 2.06356 R20 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06301 R21 2.95278 0.00000 0.00001 0.00002 0.00002 2.95281 R22 2.87475 -0.00000 -0.00000 0.00001 0.00000 2.87475 R23 2.89424 0.00000 -0.00000 0.00001 0.00001 2.89425 R24 2.83682 0.00000 0.00001 0.00000 0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 0.00001 0.00001 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 -0.00000 -0.00001 2.59096 R30 2.04168 -0.00000 -0.00000 0.00001 0.00001 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70177 -0.00000 -0.00001 0.00002 0.00001 2.70178 R33 2.64776 -0.00000 -0.00001 0.00001 -0.00000 2.64776 R34 2.64694 -0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 0.00000 2.05126 R37 2.64785 -0.00000 -0.00000 0.00001 0.00001 2.64786 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 -0.00000 0.00001 0.00001 2.64596 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63651 0.00000 0.00000 0.00000 0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00001 -0.00001 2.61999 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00001 0.00001 2.61623 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56255 0.00000 0.00001 0.00001 0.00002 1.56257 A2 1.86337 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000569 0.000006 NO RMS Displacement 0.000133 0.000004 NO Predicted change in Energy=-5.721467D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989636 7.932470 6.655102 2 9 0 -2.048509 10.786240 2.831853 3 9 0 2.369575 9.510357 -0.033324 4 8 0 1.063260 8.401784 4.432400 5 7 0 1.116194 11.122697 5.115068 6 7 0 2.082160 10.826577 6.007192 7 7 0 2.796635 12.409088 4.554732 8 7 0 -0.504027 7.371626 6.474151 9 7 0 3.790260 4.335499 11.992708 10 6 0 3.064006 11.625187 5.630357 11 6 0 1.562591 12.059027 4.254272 12 6 0 -0.124514 10.393390 5.118250 13 6 0 -0.076255 9.167827 4.167925 14 6 0 -1.366555 8.305674 4.350714 15 6 0 -1.345537 7.084203 3.426988 16 6 0 -1.491344 7.859185 5.778522 17 6 0 -2.204477 7.261932 8.025215 18 6 0 -0.879881 7.033803 7.754561 19 6 0 3.001827 4.798132 11.275878 20 6 0 0.115777 6.469359 8.673843 21 6 0 -0.119555 6.405116 10.053577 22 6 0 0.820869 5.856594 10.908855 23 6 0 2.028319 5.364879 10.395434 24 6 0 2.278110 5.434504 9.019476 25 6 0 1.328995 5.981837 8.171460 26 6 0 0.036591 9.654013 2.730880 27 6 0 1.163751 9.344348 1.971427 28 6 0 1.277936 9.822154 0.674979 29 6 0 0.301283 10.612777 0.089078 30 6 0 -0.827854 10.929948 0.836519 31 6 0 -0.939452 10.449656 2.130181 32 1 0 4.008090 11.646873 6.157147 33 1 0 0.960168 12.445421 3.443471 34 1 0 0.944314 8.018540 5.319548 35 1 0 -2.230687 8.930483 4.106650 36 1 0 -2.751842 7.052445 8.932848 37 1 0 -1.038863 6.806343 10.468488 38 1 0 0.634300 5.812963 11.976627 39 1 0 3.215044 5.056920 8.623900 40 1 0 1.516991 6.032184 7.104733 41 1 0 1.949479 8.739869 2.406725 42 1 0 0.429772 10.969060 -0.926646 43 1 0 -1.624489 11.544519 0.432028 44 1 0 -0.941856 11.060806 4.837277 45 1 0 -0.279805 10.058238 6.145559 46 1 0 -0.449772 6.490478 3.621235 47 1 0 -2.227575 6.459881 3.591931 48 1 0 -1.333171 7.398106 2.380169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862814 0.000000 3 F 8.714695 5.418172 0.000000 4 O 4.646141 4.234441 4.783104 0.000000 5 N 5.422830 3.916838 5.538642 2.805745 0.000000 6 N 5.875266 5.210262 6.188932 3.065574 1.347836 7 N 7.611346 5.392344 5.443829 4.367841 2.189215 8 N 2.554514 5.226026 7.428256 2.772429 4.306130 9 N 9.348542 12.634261 13.169015 9.007190 10.025898 10 C 7.164694 5.888402 6.085395 3.978493 2.076533 11 C 6.596608 4.084521 5.052764 3.695468 1.347945 12 C 4.077618 3.013918 5.791282 2.418200 1.439185 13 C 4.024915 2.879954 4.873388 1.398308 2.478010 14 C 2.843216 2.987508 5.884702 2.433087 3.831957 15 C 3.720664 3.814896 5.626903 2.923898 5.021869 16 C 1.737424 4.190578 7.170120 2.938105 4.229650 17 C 1.715606 6.278223 9.535063 4.988556 5.865264 18 C 2.543123 6.299169 8.794512 4.084597 5.260256 19 C 8.189827 11.518025 12.267961 7.973553 9.028362 20 C 3.982411 7.579475 9.494316 4.756241 5.943001 21 C 4.703170 8.664203 10.843610 6.081396 6.940571 22 C 6.076481 9.888008 11.639577 6.962845 7.834987 23 C 6.764797 10.159697 11.227664 6.761058 7.865539 24 C 6.291203 9.254587 9.928451 5.596595 6.996427 25 C 4.975427 7.937331 8.991760 4.461763 5.984585 26 C 5.246072 2.374821 3.619983 2.348892 3.001155 27 C 6.417230 3.624638 2.345335 2.637217 3.612100 28 C 7.585838 4.080049 1.338128 4.022654 4.629467 29 C 7.818367 3.615857 2.346944 4.932904 5.117096 30 C 6.893046 2.343503 3.604916 4.785216 4.703452 31 C 5.569057 1.354858 4.063581 3.674894 3.686220 32 H 7.938067 6.962806 6.750657 4.709286 3.118293 33 H 6.803106 3.489857 4.763311 4.164085 2.137330 34 H 4.155367 4.775540 5.736735 0.973682 3.115629 35 H 2.840184 2.258789 6.215951 3.351973 4.126054 36 H 2.453388 7.187353 10.614259 6.052252 6.790000 37 H 4.428949 8.670476 11.367375 6.587770 7.206545 38 H 6.778189 10.749783 12.685457 7.987576 8.689447 39 H 7.116390 9.699377 9.772178 5.778146 7.315103 40 H 4.911511 7.319245 7.986016 3.600311 5.480213 41 H 6.564713 4.511350 2.593062 2.236749 3.702345 42 H 8.854159 4.505731 2.586247 5.975917 6.082523 43 H 7.323741 2.552242 4.506319 5.753586 5.442439 44 H 4.157449 2.306901 6.090338 3.354819 2.077635 45 H 3.481624 3.826087 6.745219 2.735430 2.035632 46 H 4.211247 4.651091 5.515812 2.569114 5.112851 47 H 3.483141 4.396267 6.601641 3.912413 5.936547 48 H 4.615678 3.492160 4.898661 3.310877 5.229880 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340864 6.320962 0.000000 9 N 8.993225 11.022415 7.623218 0.000000 10 C 1.320532 1.357556 5.615659 9.702912 0.000000 11 C 2.204907 1.317453 5.583056 11.157903 2.082325 12 C 2.418114 3.593564 3.333700 9.964019 3.456333 13 C 3.285287 4.348436 2.954320 9.976401 4.247184 14 C 4.581757 5.849083 2.474952 10.037685 5.682123 15 C 5.693147 6.839868 3.174264 10.358733 6.702196 16 C 4.650552 6.370718 1.302462 8.884133 5.912354 17 C 5.929112 7.971737 2.304206 7.761565 7.247776 18 C 5.119777 7.255989 1.376532 6.859516 6.414616 19 C 8.058969 10.155913 6.478462 1.161680 8.859145 20 C 5.473850 7.709374 2.457008 5.391665 6.673636 21 C 6.385147 8.648072 3.727500 4.830134 7.546461 22 C 7.093510 9.338828 4.870038 3.507956 8.134547 23 C 7.006405 9.182864 5.080971 2.591398 7.935367 24 C 6.179538 8.297447 4.239269 3.512054 7.101289 25 C 5.359367 7.519591 2.858730 4.834273 6.427664 26 C 4.036518 4.305196 4.417424 11.320693 4.632250 27 C 4.396348 4.328095 5.191112 11.507094 4.711790 28 C 5.485265 4.904197 6.543002 12.825995 5.567472 29 C 6.183955 5.421769 7.205743 13.902287 6.274025 30 C 5.934200 5.399063 6.674535 13.757700 6.213761 31 C 4.929850 4.865816 5.341717 12.530864 5.446171 32 H 2.098709 2.148565 6.223940 9.357212 1.081329 33 H 3.232984 2.146819 6.088702 12.118982 3.143468 34 H 3.106866 4.826277 1.961963 8.136048 4.194949 35 H 5.080146 6.129880 3.319104 10.934148 6.133261 36 H 6.794933 8.868322 3.346601 7.716453 8.101883 37 H 6.768030 9.004127 4.069438 5.634603 7.966323 38 H 7.928857 10.162140 5.831163 3.484716 8.942067 39 H 6.435801 8.413535 4.879629 3.492877 7.219851 40 H 4.950780 6.986050 2.505245 5.651442 5.987380 41 H 4.163571 4.335294 4.943252 10.708783 4.467554 42 H 7.129431 6.141760 8.281624 14.906600 7.096758 43 H 6.733286 6.106595 7.428036 14.660791 7.000794 44 H 3.250882 3.984220 4.059692 10.900591 4.122430 45 H 2.487643 4.185894 2.715904 9.138071 3.728516 46 H 5.559247 6.814728 2.986385 9.628259 6.538229 47 H 6.593582 7.846192 3.479811 10.549900 7.670488 48 H 6.047661 6.847917 4.177185 11.315035 6.911375 11 12 13 14 15 11 C 0.000000 12 C 2.523317 0.000000 13 C 3.324502 1.551596 0.000000 14 C 4.762022 2.547613 1.562559 0.000000 15 C 5.821553 3.911775 2.549814 1.531569 0.000000 16 C 5.411888 2.954044 2.511781 1.501187 2.480236 17 C 7.170979 4.752128 4.800047 3.910687 4.681138 18 C 6.593222 4.336766 4.250157 3.666154 4.352846 19 C 10.202694 8.888043 8.893359 8.907498 9.259091 20 C 7.271194 5.300754 5.255654 4.925323 5.481146 21 C 8.272139 6.345377 6.501950 6.139201 6.773173 22 C 9.127092 7.416695 7.563678 7.334305 7.885345 23 C 9.096285 7.600610 7.594308 7.530743 7.930840 24 C 8.191669 6.751497 6.558832 6.582138 6.865001 25 C 7.234029 5.558469 5.305992 5.221524 5.556829 26 C 3.230092 2.504430 1.521252 2.531935 2.999794 27 C 3.569305 3.558457 2.528514 3.625231 3.677423 28 C 4.230362 4.694234 3.802979 4.775360 4.685353 29 C 4.585998 5.051931 4.343663 5.125031 5.128791 30 C 4.320889 4.372163 3.842947 4.418889 4.665649 31 C 3.655415 3.097717 2.557459 3.116062 3.629448 32 H 3.125904 4.441727 5.175379 6.581308 7.545399 33 H 1.081485 2.862211 3.513066 4.834690 5.836027 34 H 4.224052 2.612054 1.920588 2.522142 3.114191 35 H 4.919201 2.756700 2.168332 1.093928 2.157355 36 H 8.097486 5.711035 5.859872 4.948289 5.682710 37 H 8.542526 6.505996 6.797081 6.307340 7.053650 38 H 9.975461 8.282116 8.528530 8.268711 8.867476 39 H 8.417468 7.205563 6.898400 7.057307 7.205322 40 H 6.667087 5.065646 4.582088 4.590013 4.777721 41 H 3.818367 3.793145 2.718193 3.868294 3.826133 42 H 5.414168 6.097491 5.427260 6.178263 6.099013 43 H 5.003174 5.053286 4.690695 5.090456 5.379779 44 H 2.758368 1.091988 2.186473 2.829817 4.238543 45 H 3.312786 1.091698 2.178371 2.733857 4.167889 46 H 5.954753 4.192800 2.758003 2.160455 1.092078 47 H 6.793710 4.714341 3.506125 2.173490 1.093149 48 H 5.798439 4.234344 2.812085 2.169757 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431645 0.000000 18 C 2.227077 1.371076 0.000000 19 C 7.731724 6.613829 5.697856 0.000000 20 C 3.591286 2.536231 1.467996 4.229997 0.000000 21 C 4.719345 3.032374 2.501763 3.717451 1.401134 22 C 5.973024 4.409430 3.771994 2.451862 2.422378 23 C 6.318660 5.208965 4.268155 1.429721 2.800280 24 C 5.530970 4.941825 3.759079 2.453587 2.421997 25 C 4.147878 3.761044 2.481848 3.719804 1.400701 26 C 3.852806 6.226911 5.739581 10.265924 6.742929 27 C 4.873317 7.233932 6.554365 10.517577 7.367917 28 C 6.129299 8.526893 7.908954 11.857135 8.750638 29 C 6.570050 8.971581 8.541887 12.893701 9.534176 30 C 5.856040 8.186989 7.939897 12.698262 9.067025 31 C 4.508384 6.820067 6.580673 11.450642 7.731480 32 H 6.688326 7.830286 6.908285 8.609252 6.949137 33 H 5.700521 7.607623 7.159392 11.135349 7.986432 34 H 2.483642 4.219950 3.197919 7.076882 3.786519 35 H 2.118836 4.259097 4.327740 9.790473 5.694056 36 H 3.491340 1.080412 2.212000 6.608815 2.937740 37 H 4.827939 2.745142 2.728079 4.583882 2.160441 38 H 6.864539 5.076596 4.648552 2.669478 3.407067 39 H 6.172435 5.881472 4.629496 2.673092 3.406308 40 H 3.761229 4.026027 2.677782 4.596311 2.148634 41 H 4.897334 7.141924 6.286119 9.762511 6.913353 42 H 7.636837 10.040810 9.621060 13.913929 10.607322 43 H 6.494953 8.736900 8.632525 13.583285 9.834291 44 H 3.382050 5.117481 4.973042 9.809654 6.076118 45 H 2.537396 3.880309 3.477958 8.047236 4.407807 46 H 2.759006 4.803038 4.191012 8.565696 5.084205 47 H 2.698382 4.505310 4.412840 9.441986 5.596179 48 H 3.433135 5.713516 5.405764 10.231604 6.524750 21 22 23 24 25 21 C 0.000000 22 C 1.384476 0.000000 23 C 2.410875 1.401185 0.000000 24 C 2.785722 2.423110 1.400180 0.000000 25 C 2.412431 2.786971 2.411587 1.385469 0.000000 26 C 8.012590 9.050677 9.006055 7.897790 6.689925 27 C 8.695236 9.599980 9.356685 8.136564 7.055084 28 C 10.079049 10.984843 10.719963 9.480635 8.423056 29 C 10.824637 11.830419 11.693761 10.510678 9.371590 30 C 10.292228 11.397770 11.423685 10.334781 9.106984 31 C 8.933686 10.062806 10.147760 9.108614 7.848842 32 H 7.726295 8.140296 7.832369 7.055443 6.582373 33 H 9.019124 9.958112 9.980221 9.054378 8.016722 34 H 5.113315 5.994130 5.829374 4.705924 3.525555 35 H 6.797081 8.064166 8.390558 7.529075 6.155366 36 H 2.933259 4.254284 5.276076 5.284473 4.287090 37 H 1.085478 2.134139 3.389803 3.870903 3.400426 38 H 2.148735 1.084827 2.155049 3.404421 3.871746 39 H 3.870550 3.404786 2.154411 1.084849 2.148804 40 H 3.393088 3.871274 3.396390 2.145405 1.084336 41 H 8.258712 9.048384 8.672730 7.400129 6.420585 42 H 11.903640 12.898424 12.733879 11.531392 10.414246 43 H 11.011471 12.169477 12.280082 11.238630 9.978241 44 H 7.039987 8.188717 8.494624 7.714547 6.486098 45 H 5.351971 6.446262 6.739176 6.015085 4.827998 46 H 6.441379 7.424671 7.300526 6.139823 4.911953 47 H 6.797030 7.949487 8.099340 7.128172 5.818058 48 H 7.831992 8.930545 8.926259 7.808808 6.529319 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407475 1.386402 0.000000 29 C 2.822837 2.428167 1.386440 0.000000 30 C 2.442106 2.787227 2.384880 1.390761 0.000000 31 C 1.395187 2.381254 2.725468 2.394187 1.384447 32 H 5.611025 5.559869 6.390423 7.185488 7.225609 33 H 3.025350 3.438752 3.827147 3.878745 3.505693 34 H 3.193733 3.607747 4.993631 5.873787 5.631557 35 H 2.748961 4.031460 4.988173 5.038042 4.081612 36 H 7.280654 8.309397 9.597020 10.010485 9.180812 37 H 8.314830 9.137453 10.505974 11.136296 10.479670 38 H 10.029694 10.623325 12.008960 12.824310 12.345989 39 H 8.121793 8.175895 9.468115 10.592485 10.558447 40 H 5.868545 6.119318 7.467446 8.466356 8.293184 41 H 2.144732 1.082704 2.149710 3.405263 3.869829 42 H 3.906589 3.402534 2.144756 1.084040 2.166080 43 H 3.408507 3.871018 3.383731 2.166646 1.084406 44 H 2.715388 3.948785 4.877136 4.928642 4.004520 45 H 3.453047 4.474022 5.692937 6.109512 5.407970 46 H 3.322233 3.670136 4.771317 5.480289 5.254187 47 H 4.008782 4.737856 5.665871 5.992633 5.434429 48 H 2.662398 3.192107 3.949881 4.272546 3.887430 31 32 33 34 35 31 C 0.000000 32 H 6.490605 0.000000 33 H 3.052272 4.158310 0.000000 34 H 4.430684 4.822146 4.808034 0.000000 35 H 2.807420 7.106733 4.793345 3.519004 0.000000 36 H 7.816783 8.631916 8.543798 5.258407 5.204884 37 H 9.100054 8.215237 9.227469 5.649248 6.812151 38 H 10.996733 8.904118 10.812513 7.019785 8.936645 39 H 9.407967 7.081050 9.301143 4.984592 8.066352 40 H 7.091851 6.215161 7.405708 2.731383 5.606579 41 H 3.368348 5.172449 3.972996 3.164682 4.516621 42 H 3.389504 7.965169 4.643154 6.927139 6.047140 43 H 2.133476 8.032024 4.069505 6.551269 4.550110 44 H 2.775226 5.156306 2.734511 3.611870 2.594837 45 H 4.087983 4.572739 3.812801 2.518160 3.038901 46 H 4.258887 7.272674 6.122163 2.676325 3.059560 47 H 4.440077 8.506981 6.783099 3.933822 2.523652 48 H 3.086984 7.800427 5.644946 3.769858 2.476783 36 37 38 39 40 36 H 0.000000 37 H 2.313667 0.000000 38 H 4.718778 2.461862 0.000000 39 H 6.299310 4.955675 4.297978 0.000000 40 H 4.754564 4.294946 4.956063 2.478386 0.000000 41 H 8.218279 8.812533 10.093538 7.336146 5.439659 42 H 11.075746 12.220236 13.896820 11.572557 9.489880 43 H 9.680578 11.114126 13.085512 11.515937 9.207590 44 H 6.009718 7.058357 8.999692 8.225873 6.039398 45 H 4.786935 5.462482 7.270441 6.585540 4.511941 46 H 5.816233 6.879802 8.452622 6.364953 4.026531 47 H 5.399202 6.987139 8.883240 7.543946 5.152133 48 H 6.713398 8.115277 9.923489 8.071654 5.684248 41 42 43 44 45 41 H 0.000000 42 H 4.288375 0.000000 43 H 4.953658 2.529256 0.000000 44 H 4.433300 5.925587 4.483992 0.000000 45 H 4.548262 7.165833 6.054885 1.776247 0.000000 46 H 3.505880 6.443175 6.090511 4.754871 4.373787 47 H 4.904165 6.914602 6.016830 4.936848 4.823173 48 H 3.546381 5.176360 4.590518 4.427853 4.729064 46 47 48 46 H 0.000000 47 H 1.778307 0.000000 48 H 1.773253 1.774427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340608 0.0735369 0.0657704 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5144678287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4770520373 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000187 -0.000016 -0.000013 Rot= 1.000000 -0.000000 0.000003 -0.000004 Ang= -0.00 deg. B after Tr= 0.000170 -0.000024 -0.000002 Rot= 1.000000 0.000000 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003949 0.000001451 0.000004678 2 9 -0.000001920 0.000002305 0.000000190 3 9 0.000003189 -0.000000303 -0.000001153 4 8 -0.000003719 0.000002040 -0.000002158 5 7 0.000000633 0.000007960 -0.000008524 6 7 0.000000896 -0.000001141 0.000006855 7 7 -0.000008036 -0.000002060 -0.000001091 8 7 0.000003214 -0.000001539 -0.000005701 9 7 0.000001574 0.000001311 0.000001151 10 6 0.000001360 0.000002042 -0.000001737 11 6 0.000006056 0.000004132 0.000003477 12 6 0.000002475 -0.000003667 -0.000002614 13 6 -0.000000662 -0.000012070 0.000000261 14 6 -0.000001662 0.000001630 -0.000001879 15 6 0.000001320 0.000004620 0.000003293 16 6 0.000008733 -0.000005699 0.000004913 17 6 -0.000006384 -0.000001533 -0.000003983 18 6 0.000001124 0.000002950 0.000000415 19 6 -0.000008369 0.000002072 -0.000006457 20 6 0.000001590 0.000000443 0.000002685 21 6 -0.000002482 -0.000002751 0.000000668 22 6 0.000005743 -0.000001531 -0.000005086 23 6 0.000001783 -0.000000729 0.000003041 24 6 -0.000000188 -0.000001802 0.000008902 25 6 0.000001263 0.000002129 -0.000003254 26 6 -0.000003405 0.000001341 0.000002007 27 6 -0.000000667 0.000001842 0.000002851 28 6 0.000002583 -0.000001395 0.000003756 29 6 -0.000002102 0.000000549 -0.000001608 30 6 -0.000003235 0.000000838 0.000004610 31 6 0.000006467 0.000000395 -0.000004143 32 1 -0.000002306 0.000000765 0.000000848 33 1 0.000001285 -0.000000720 0.000002760 34 1 0.000000541 0.000000371 0.000000568 35 1 0.000002743 -0.000003034 0.000000815 36 1 0.000000697 -0.000000699 -0.000003474 37 1 -0.000000292 -0.000000970 -0.000001333 38 1 -0.000001447 0.000000962 -0.000000846 39 1 -0.000000898 0.000000822 -0.000001472 40 1 -0.000001091 -0.000000042 0.000000007 41 1 0.000000657 0.000000603 0.000000603 42 1 0.000000501 0.000001105 -0.000001285 43 1 0.000000586 -0.000000829 0.000000057 44 1 -0.000002910 0.000003526 -0.000001252 45 1 -0.000003415 -0.000001952 0.000002948 46 1 0.000000261 -0.000001193 -0.000001303 47 1 0.000000859 -0.000001148 -0.000000857 48 1 0.000001008 -0.000001393 -0.000001147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012070 RMS 0.000003192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009078 RMS 0.000002041 Search for a local minimum. Step number 215 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 DE= 2.30D-09 DEPred=-5.72D-10 R=-4.01D+00 Trust test=-4.01D+00 RLast= 4.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00205 0.00218 0.00312 0.00380 Eigenvalues --- 0.00630 0.00756 0.00875 0.01008 0.01306 Eigenvalues --- 0.01564 0.01582 0.01768 0.01833 0.01905 Eigenvalues --- 0.01977 0.02021 0.02064 0.02114 0.02134 Eigenvalues --- 0.02150 0.02160 0.02203 0.02210 0.02226 Eigenvalues --- 0.02241 0.02305 0.02316 0.02413 0.02541 Eigenvalues --- 0.02697 0.03182 0.03445 0.03504 0.04031 Eigenvalues --- 0.04329 0.04623 0.04995 0.05074 0.05296 Eigenvalues --- 0.05449 0.05511 0.05764 0.06250 0.06560 Eigenvalues --- 0.06775 0.07726 0.08183 0.08955 0.10354 Eigenvalues --- 0.10787 0.11543 0.12298 0.12750 0.13427 Eigenvalues --- 0.14041 0.14243 0.14607 0.14657 0.14997 Eigenvalues --- 0.15352 0.15427 0.15624 0.15741 0.15878 Eigenvalues --- 0.16156 0.17971 0.18347 0.18917 0.19276 Eigenvalues --- 0.20121 0.20536 0.21097 0.21387 0.21627 Eigenvalues --- 0.22154 0.22486 0.22647 0.22826 0.23437 Eigenvalues --- 0.23956 0.24519 0.24832 0.25111 0.26033 Eigenvalues --- 0.26398 0.27708 0.28652 0.29221 0.30109 Eigenvalues --- 0.30183 0.30913 0.32220 0.32422 0.33189 Eigenvalues --- 0.33294 0.33665 0.34002 0.34390 0.34604 Eigenvalues --- 0.34748 0.34874 0.35021 0.35341 0.35684 Eigenvalues --- 0.35778 0.36156 0.36429 0.36546 0.36755 Eigenvalues --- 0.37034 0.37291 0.38725 0.39117 0.40027 Eigenvalues --- 0.41027 0.42499 0.42790 0.43583 0.44371 Eigenvalues --- 0.44978 0.45459 0.45855 0.46491 0.47033 Eigenvalues --- 0.47379 0.47872 0.48261 0.49096 0.49993 Eigenvalues --- 0.50545 0.50782 0.52105 0.54749 0.55200 Eigenvalues --- 0.57797 0.63363 1.24199 Eigenvalue 1 is 1.63D-09 Eigenvector: D65 D63 D67 D66 D64 1 -0.40198 -0.39363 -0.38344 -0.29956 -0.29121 D68 D75 D76 D73 D74 1 -0.28102 -0.23549 -0.23503 -0.21342 -0.21297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.60064174D-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=T Rises=F RFO-DIIS coefs: 0.14687 0.37135 0.48178 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00000 0.00002 0.00000 0.00002 3.28327 R2 3.24203 -0.00001 -0.00002 -0.00000 -0.00002 3.24201 R3 2.56031 0.00000 0.00001 0.00000 0.00001 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00001 2.52870 R5 2.64242 -0.00000 -0.00001 -0.00001 -0.00002 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54704 0.00000 0.00001 0.00000 0.00002 2.54706 R8 2.54725 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71967 0.00001 0.00001 0.00000 0.00001 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48963 -0.00001 -0.00001 -0.00000 -0.00002 2.48961 R13 2.46130 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60127 -0.00000 0.00000 0.00000 0.00001 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04371 -0.00000 -0.00001 0.00000 -0.00001 2.04370 R18 2.93209 0.00000 0.00001 0.00000 0.00001 2.93210 R19 2.06356 0.00000 0.00001 0.00000 0.00001 2.06357 R20 2.06301 0.00000 0.00001 0.00000 0.00001 2.06302 R21 2.95281 -0.00000 -0.00002 -0.00000 -0.00002 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00001 2.87474 R23 2.89425 -0.00000 -0.00001 -0.00000 -0.00001 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00001 -0.00000 -0.00001 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00001 -0.00000 0.00000 2.59096 R30 2.04168 -0.00000 -0.00001 -0.00000 -0.00001 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70178 -0.00001 -0.00002 -0.00001 -0.00002 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00001 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64786 -0.00001 -0.00001 -0.00000 -0.00001 2.64785 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R39 2.64596 -0.00000 -0.00001 -0.00000 -0.00001 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00001 0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.61999 0.00000 0.00001 0.00000 0.00001 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61623 -0.00000 -0.00001 -0.00000 -0.00001 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56257 -0.00000 -0.00001 0.00000 -0.00001 1.56256 A2 1.86336 0.00000 0.00001 0.00000 0.00002 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10023 -0.00000 -0.00001 0.00000 -0.00001 2.10022 A5 2.26388 0.00000 0.00001 0.00000 0.00002 2.26390 A6 1.78352 -0.00000 -0.00001 0.00000 -0.00001 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96241 -0.00001 -0.00002 -0.00000 -0.00002 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12030 -0.00000 -0.00000 -0.00000 -0.00001 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92744 0.00000 0.00000 0.00000 0.00001 1.92745 A13 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21157 A15 1.95207 0.00001 0.00002 0.00000 0.00003 1.95209 A16 1.91237 -0.00000 -0.00002 -0.00000 -0.00002 1.91235 A17 1.85489 -0.00000 0.00001 0.00000 0.00001 1.85490 A18 1.92671 -0.00000 -0.00000 0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.90000 0.00000 -0.00001 -0.00001 -0.00001 1.89999 A21 1.92008 0.00000 0.00001 0.00000 0.00001 1.92009 A22 1.92680 -0.00000 0.00000 0.00001 0.00001 1.92681 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90545 -0.00000 -0.00002 -0.00000 -0.00002 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 0.00000 1.92634 A27 1.93709 0.00000 0.00000 0.00000 0.00001 1.93710 A28 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 0.00000 1.88710 A30 1.91514 -0.00000 -0.00001 -0.00000 -0.00001 1.91513 A31 1.90900 -0.00000 0.00000 -0.00000 0.00000 1.90901 A32 1.89274 0.00000 0.00001 -0.00000 0.00000 1.89275 A33 1.91513 0.00000 0.00001 0.00001 0.00001 1.91514 A34 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A35 1.92705 0.00000 0.00001 0.00001 0.00002 1.92707 A36 1.90127 -0.00000 -0.00001 -0.00000 -0.00001 1.90126 A37 1.89360 -0.00000 -0.00001 -0.00000 -0.00001 1.89359 A38 1.89408 -0.00000 -0.00001 -0.00000 -0.00001 1.89407 A39 1.98235 0.00001 0.00002 -0.00000 0.00002 1.98236 A40 2.14005 -0.00000 -0.00002 -0.00000 -0.00002 2.14003 A41 2.16073 -0.00000 0.00000 0.00000 0.00001 2.16073 A42 1.92786 0.00000 0.00001 -0.00000 0.00001 1.92787 A43 2.11160 -0.00000 -0.00001 0.00000 -0.00000 2.11160 A44 2.24340 -0.00000 -0.00000 -0.00000 -0.00000 2.24339 A45 1.98949 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08479 -0.00000 -0.00002 -0.00000 -0.00002 2.08477 A47 2.20882 0.00000 0.00001 -0.00000 0.00001 2.20883 A48 2.11807 0.00000 0.00001 -0.00000 0.00000 2.11808 A49 2.09057 -0.00000 -0.00001 -0.00000 -0.00001 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00001 -0.00000 -0.00001 2.10877 A52 2.09636 0.00000 -0.00000 0.00000 0.00000 2.09636 A53 2.07784 0.00000 0.00001 0.00000 0.00001 2.07785 A54 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212 A55 2.10269 -0.00000 -0.00001 -0.00000 -0.00002 2.10267 A56 2.08834 0.00000 0.00001 0.00000 0.00001 2.08835 A57 2.09465 0.00000 0.00001 -0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09832 A59 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08874 0.00000 0.00001 0.00000 0.00002 2.08876 A62 2.10129 -0.00000 -0.00001 -0.00000 -0.00002 2.10127 A63 2.10752 -0.00000 -0.00000 -0.00000 -0.00001 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00000 -0.00001 2.07927 A65 2.09637 0.00000 0.00001 0.00000 0.00001 2.09638 A66 2.09860 -0.00001 -0.00001 -0.00000 -0.00002 2.09859 A67 2.13777 0.00001 0.00002 0.00000 0.00002 2.13779 A68 2.04631 0.00000 -0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07585 0.00000 0.00000 -0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12333 0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05300 -0.00000 -0.00001 -0.00000 -0.00001 2.05299 A83 2.14571 0.00000 0.00001 0.00000 0.00001 2.14572 A84 3.13963 0.00000 -0.00000 0.00001 0.00001 3.13963 A85 3.14462 -0.00000 -0.00005 0.00000 -0.00005 3.14457 D1 -0.00052 -0.00000 -0.00002 -0.00000 -0.00002 -0.00055 D2 3.13030 -0.00000 -0.00003 0.00000 -0.00003 3.13027 D3 0.00781 0.00000 0.00003 0.00000 0.00003 0.00785 D4 -3.10853 0.00000 0.00000 0.00000 0.00001 -3.10852 D5 1.17165 0.00000 0.00004 0.00001 0.00005 1.17170 D6 -0.94573 -0.00000 0.00003 0.00001 0.00004 -0.94569 D7 -3.04308 -0.00000 0.00002 0.00001 0.00003 -3.04305 D8 0.00977 -0.00000 -0.00002 0.00000 -0.00002 0.00975 D9 3.06961 0.00000 0.00004 0.00000 0.00004 3.06966 D10 -0.01217 0.00000 0.00002 0.00000 0.00002 -0.01215 D11 3.13149 0.00000 0.00001 0.00000 0.00001 3.13150 D12 -3.06202 -0.00000 -0.00004 -0.00000 -0.00004 -3.06207 D13 0.08164 -0.00000 -0.00006 0.00000 -0.00006 0.08158 D14 -1.59782 -0.00000 -0.00003 -0.00001 -0.00004 -1.59786 D15 2.54301 -0.00000 -0.00002 -0.00002 -0.00004 2.54297 D16 0.49281 0.00000 -0.00001 -0.00001 -0.00002 0.49279 D17 1.44371 0.00000 0.00004 -0.00001 0.00003 1.44374 D18 -0.69865 -0.00000 0.00005 -0.00001 0.00003 -0.69861 D19 -2.74884 0.00000 0.00006 -0.00001 0.00005 -2.74879 D20 -0.00462 0.00000 0.00001 -0.00000 0.00001 -0.00461 D21 3.12965 -0.00000 -0.00000 -0.00000 -0.00000 3.12964 D22 -0.00233 -0.00000 -0.00000 0.00000 0.00000 -0.00233 D23 -3.13647 0.00000 0.00002 0.00000 0.00002 -3.13645 D24 0.00854 -0.00000 -0.00001 -0.00000 -0.00001 0.00853 D25 -3.13522 -0.00000 0.00000 -0.00000 -0.00000 -3.13522 D26 -0.00699 0.00000 0.00000 0.00000 0.00001 -0.00698 D27 -3.13766 0.00000 0.00001 -0.00000 0.00001 -3.13765 D28 0.01336 0.00000 0.00002 -0.00000 0.00002 0.01338 D29 -3.14087 0.00000 0.00000 -0.00000 0.00000 -3.14087 D30 0.88571 0.00000 -0.00003 -0.00001 -0.00004 0.88567 D31 3.00947 0.00000 -0.00001 -0.00000 -0.00002 3.00945 D32 -1.15987 0.00000 -0.00002 -0.00001 -0.00003 -1.15990 D33 3.01988 -0.00000 -0.00004 -0.00001 -0.00005 3.01983 D34 -1.13954 -0.00000 -0.00003 -0.00000 -0.00003 -1.13957 D35 0.97431 0.00000 -0.00004 -0.00001 -0.00004 0.97427 D36 -1.16872 -0.00000 -0.00006 -0.00001 -0.00007 -1.16879 D37 0.95504 -0.00000 -0.00004 -0.00001 -0.00005 0.95499 D38 3.06889 -0.00000 -0.00005 -0.00001 -0.00006 3.06883 D39 -1.01886 0.00000 -0.00002 -0.00001 -0.00004 -1.01890 D40 1.10536 -0.00000 -0.00004 -0.00001 -0.00005 1.10532 D41 -3.11265 0.00000 -0.00003 -0.00002 -0.00005 -3.11269 D42 -3.13860 -0.00000 -0.00004 -0.00002 -0.00006 -3.13866 D43 -1.01437 -0.00000 -0.00006 -0.00001 -0.00007 -1.01444 D44 1.05080 -0.00000 -0.00005 -0.00002 -0.00007 1.05073 D45 1.04336 0.00000 -0.00002 -0.00001 -0.00003 1.04332 D46 -3.11560 -0.00000 -0.00003 -0.00001 -0.00004 -3.11565 D47 -1.05043 0.00000 -0.00003 -0.00001 -0.00004 -1.05047 D48 -0.03805 0.00000 0.00004 0.00001 0.00005 -0.03800 D49 3.13865 0.00000 0.00002 0.00001 0.00003 3.13868 D50 2.03989 0.00000 0.00004 0.00001 0.00005 2.03994 D51 -1.06660 0.00000 0.00003 0.00001 0.00004 -1.06657 D52 -2.13569 0.00000 0.00003 0.00001 0.00004 -2.13566 D53 1.04100 0.00000 0.00002 0.00000 0.00002 1.04103 D54 0.99649 -0.00000 -0.00003 0.00003 0.00001 0.99649 D55 3.09550 -0.00000 -0.00003 0.00003 -0.00000 3.09550 D56 -1.08990 -0.00000 -0.00003 0.00003 0.00000 -1.08990 D57 -1.13174 0.00000 -0.00002 0.00003 0.00002 -1.13172 D58 0.96727 0.00000 -0.00002 0.00003 0.00001 0.96728 D59 3.06506 0.00000 -0.00002 0.00003 0.00001 3.06507 D60 3.07718 0.00000 -0.00002 0.00004 0.00002 3.07719 D61 -1.10700 0.00000 -0.00003 0.00003 0.00001 -1.10699 D62 0.99079 0.00000 -0.00002 0.00003 0.00001 0.99080 D63 2.36190 -0.00000 -0.00006 -0.00002 -0.00009 2.36182 D64 -0.79157 -0.00000 -0.00007 -0.00001 -0.00009 -0.79165 D65 -1.78406 -0.00000 -0.00007 -0.00001 -0.00009 -1.78415 D66 1.34565 -0.00000 -0.00008 -0.00001 -0.00009 1.34557 D67 0.30020 -0.00000 -0.00007 -0.00002 -0.00009 0.30012 D68 -2.85327 -0.00000 -0.00008 -0.00001 -0.00009 -2.85336 D69 -0.01347 -0.00000 -0.00004 -0.00000 -0.00004 -0.01351 D70 -3.14137 -0.00000 -0.00002 0.00000 -0.00002 -3.14138 D71 3.10044 -0.00000 -0.00001 -0.00000 -0.00001 3.10043 D72 -0.02745 0.00000 0.00001 0.00000 0.00001 -0.02744 D73 2.87449 0.00000 0.00007 0.00002 0.00009 2.87458 D74 -0.26752 0.00000 0.00006 0.00002 0.00009 -0.26743 D75 -0.28147 -0.00000 0.00005 0.00002 0.00007 -0.28141 D76 2.85970 -0.00000 0.00004 0.00002 0.00006 2.85977 D77 3.12865 0.00000 0.00004 0.00000 0.00004 3.12869 D78 -0.03517 -0.00000 0.00001 0.00000 0.00002 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-0.00011 -0.00000 -0.00002 -0.00000 -0.00002 -0.00013 D98 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13957 -0.00000 -0.00001 0.00000 -0.00001 3.13955 D100 0.00407 0.00000 0.00001 -0.00000 0.00001 0.00408 D101 -3.10968 -0.00000 -0.00004 -0.00001 -0.00005 -3.10974 D102 0.01957 -0.00000 -0.00002 -0.00000 -0.00003 0.01954 D103 -0.00140 -0.00000 -0.00003 -0.00001 -0.00004 -0.00144 D104 3.12785 -0.00000 -0.00001 -0.00000 -0.00001 3.12784 D105 -0.02522 0.00000 0.00002 0.00001 0.00003 -0.02519 D106 3.10736 0.00000 0.00005 0.00001 0.00006 3.10742 D107 -3.13271 0.00000 0.00001 0.00001 0.00002 -3.13269 D108 -0.00012 0.00000 0.00003 0.00001 0.00004 -0.00008 D109 -3.14122 0.00000 0.00002 0.00000 0.00002 -3.14120 D110 0.00205 0.00000 0.00000 0.00000 0.00001 0.00206 D111 0.01285 -0.00000 -0.00000 -0.00000 -0.00001 0.01284 D112 -3.12706 -0.00000 -0.00002 -0.00000 -0.00002 -3.12708 D113 -3.14101 0.00000 0.00001 0.00000 0.00001 -3.14100 D114 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D115 -0.00110 0.00000 0.00002 0.00000 0.00002 -0.00107 D116 3.13832 0.00000 0.00001 0.00000 0.00001 3.13833 D117 -0.00043 -0.00000 -0.00002 -0.00000 -0.00002 -0.00046 D118 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.13981 -0.00000 -0.00001 -0.00000 -0.00001 -3.13982 D120 0.00183 0.00000 0.00001 0.00000 0.00001 0.00184 D121 3.13379 -0.00000 0.00002 -0.00000 0.00001 3.13380 D122 0.00104 -0.00000 -0.00001 -0.00000 -0.00001 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14060 -0.00000 -0.00002 -0.00001 -0.00003 -3.14063 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000638 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-2.811929D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989580 7.932678 6.655198 2 9 0 -2.048457 10.786315 2.831774 3 9 0 2.369597 9.510063 -0.033297 4 8 0 1.063264 8.401874 4.432478 5 7 0 1.116146 11.122845 5.115051 6 7 0 2.082048 10.826813 6.007285 7 7 0 2.796576 12.409282 4.554803 8 7 0 -0.504007 7.371625 6.474172 9 7 0 3.790328 4.335363 11.992548 10 6 0 3.063892 11.625446 5.630489 11 6 0 1.562579 12.059160 4.254259 12 6 0 -0.124554 10.393509 5.118203 13 6 0 -0.076254 9.167881 4.167954 14 6 0 -1.366542 8.305733 4.350766 15 6 0 -1.345535 7.084247 3.427068 16 6 0 -1.491305 7.859258 5.778580 17 6 0 -2.204445 7.262047 8.025267 18 6 0 -0.879865 7.033834 7.754593 19 6 0 3.001850 4.797970 11.275750 20 6 0 0.115780 6.469314 8.673839 21 6 0 -0.119549 6.404985 10.053567 22 6 0 0.820893 5.856432 10.908802 23 6 0 2.028328 5.364730 10.395349 24 6 0 2.278093 5.434399 9.019394 25 6 0 1.328982 5.981797 8.171413 26 6 0 0.036608 9.654007 2.730894 27 6 0 1.163768 9.344269 1.971472 28 6 0 1.277965 9.821954 0.674982 29 6 0 0.301319 10.612539 0.089006 30 6 0 -0.827802 10.929814 0.836432 31 6 0 -0.939402 10.449640 2.130133 32 1 0 4.007924 11.647205 6.157366 33 1 0 0.960212 12.445490 3.443392 34 1 0 0.944311 8.018635 5.319627 35 1 0 -2.230676 8.930532 4.106707 36 1 0 -2.751804 7.052592 8.932907 37 1 0 -1.038855 6.806189 10.468505 38 1 0 0.634334 5.812775 11.976574 39 1 0 3.215006 5.056812 8.623771 40 1 0 1.516952 6.032185 7.104684 41 1 0 1.949478 8.739803 2.406821 42 1 0 0.429805 10.968722 -0.926755 43 1 0 -1.624427 11.544361 0.431890 44 1 0 -0.941883 11.060913 4.837140 45 1 0 -0.279922 10.058422 6.145528 46 1 0 -0.449778 6.490511 3.621313 47 1 0 -2.227573 6.459928 3.592033 48 1 0 -1.333179 7.398112 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862873 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646092 4.234456 4.783067 0.000000 5 N 5.422748 3.916799 5.538744 2.805777 0.000000 6 N 5.875135 5.210238 6.189115 3.065660 1.347844 7 N 7.611257 5.392328 5.444120 4.367911 2.189211 8 N 2.554530 5.226136 7.428167 2.772412 4.306246 9 N 9.348537 12.634318 13.168787 9.007112 10.026023 10 C 7.164571 5.888383 6.085668 3.978588 2.076536 11 C 6.596553 4.084505 5.052951 3.695513 1.347943 12 C 4.077550 3.013877 5.791305 2.418210 1.439193 13 C 4.024869 2.879981 4.873375 1.398299 2.478042 14 C 2.843208 2.987580 5.884654 2.433079 3.831969 15 C 3.720690 3.814942 5.626804 2.923919 5.021895 16 C 1.737434 4.190674 7.170051 2.938069 4.229665 17 C 1.715597 6.278310 9.534983 4.988514 5.865274 18 C 2.543125 6.299275 8.794426 4.084573 5.260347 19 C 8.189819 11.518099 12.267766 7.973495 9.028518 20 C 3.982412 7.579588 9.494212 4.756224 5.943152 21 C 4.703173 8.664354 10.843532 6.081386 6.940755 22 C 6.076483 9.888139 11.639459 6.962815 7.835166 23 C 6.764797 10.159795 11.227507 6.761023 7.865718 24 C 6.291200 9.254657 9.928273 5.596563 6.996601 25 C 4.975422 7.937395 8.991596 4.461728 5.984732 26 C 5.246041 2.374825 3.619987 2.348882 3.001182 27 C 6.417178 3.624639 2.345338 2.637187 3.612158 28 C 7.585794 4.080052 1.338132 4.022623 4.629547 29 C 7.818346 3.615857 2.346953 4.932884 5.117175 30 C 6.893050 2.343497 3.604925 4.785202 4.703485 31 C 5.569070 1.354863 4.063583 3.674889 3.686220 32 H 7.937922 6.962790 6.750984 4.709398 3.118294 33 H 6.803089 3.489846 4.763451 4.164101 2.137323 34 H 4.155314 4.775576 5.736688 0.973682 3.115686 35 H 2.840150 2.258891 6.215947 3.351962 4.126040 36 H 2.453375 7.187434 10.614175 6.052204 6.789993 37 H 4.428952 8.670661 11.367335 6.587772 7.206734 38 H 6.778185 10.749923 12.685349 7.987541 8.689620 39 H 7.116373 9.699406 9.771948 5.778094 7.315263 40 H 4.911490 7.319266 7.985826 3.600271 5.480338 41 H 6.564636 4.511351 2.593063 2.236706 3.702410 42 H 8.854138 4.505729 2.586262 5.975898 6.082617 43 H 7.323760 2.552230 4.506329 5.753574 5.442464 44 H 4.157433 2.306817 6.090336 3.354826 2.077632 45 H 3.481493 3.826031 6.745259 2.735478 2.035653 46 H 4.211282 4.651138 5.515681 2.569162 5.112913 47 H 3.483192 4.396328 6.601538 3.912430 5.936567 48 H 4.615704 3.492196 4.898574 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340967 6.321061 0.000000 9 N 8.993360 11.022511 7.623168 0.000000 10 C 1.320533 1.357555 5.615755 9.703031 0.000000 11 C 2.204910 1.317445 5.583169 11.158003 2.082320 12 C 2.418122 3.593573 3.333829 9.964138 3.456341 13 C 3.285341 4.348504 2.954344 9.976370 4.247253 14 C 4.581776 5.849128 2.474950 10.037628 5.682159 15 C 5.693210 6.839946 3.174207 10.358615 6.702283 16 C 4.650542 6.370735 1.302456 8.884081 5.912353 17 C 5.929067 7.971723 2.304212 7.761579 7.247730 18 C 5.119834 7.256054 1.376536 6.859499 6.414666 19 C 8.059138 10.156049 6.478417 1.161681 8.859303 20 C 5.473986 7.709497 2.456998 5.391650 6.673758 21 C 6.385295 8.648223 3.727502 4.830127 7.546597 22 C 7.093663 9.338975 4.870022 3.507949 8.134688 23 C 7.006593 9.183022 5.080943 2.591387 7.935544 24 C 6.179754 8.297613 4.239231 3.512034 7.101494 25 C 5.359546 7.519724 2.858688 4.834257 6.427829 26 C 4.036588 4.305300 4.417427 11.320629 4.632351 27 C 4.396472 4.328275 5.191059 11.506951 4.711968 28 C 5.485412 4.904432 6.542945 12.825831 5.567690 29 C 6.184087 5.421986 7.205721 13.902174 6.274219 30 C 5.934270 5.399188 6.674553 13.757647 6.213869 31 C 4.929882 4.865877 5.341762 12.530841 5.446226 32 H 2.098706 2.148565 6.224024 9.357336 1.081327 33 H 3.232983 2.146807 6.088815 12.119067 3.143459 34 H 3.106957 4.826346 1.961943 8.135981 4.195038 35 H 5.080125 6.129907 3.319106 10.934101 6.133264 36 H 6.794860 8.868282 3.346603 7.716491 8.101807 37 H 6.768156 9.004279 4.069457 5.634598 7.966440 38 H 7.928989 10.162277 5.831147 3.484724 8.942186 39 H 6.436031 8.413702 4.879569 3.492871 7.220078 40 H 4.950967 6.986179 2.505179 5.651430 5.987558 41 H 4.163716 4.335490 4.943161 10.708594 4.467761 42 H 7.129584 6.142011 8.281596 14.906474 7.096982 43 H 6.733340 6.106699 7.428071 14.660766 7.000882 44 H 3.250877 3.984205 4.059859 10.900767 4.122419 45 H 2.487657 4.185904 2.716082 9.138270 3.728528 46 H 5.559364 6.814842 2.986320 9.628123 6.538366 47 H 6.593630 7.846261 3.479740 10.549767 7.670559 48 H 6.047747 6.848025 4.177144 11.314915 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549807 1.531563 0.000000 16 C 5.411925 2.954070 2.511768 1.501186 2.480221 17 C 7.171002 4.752160 4.800027 3.910668 4.681108 18 C 6.593312 4.336872 4.250167 3.666145 4.352799 19 C 10.202829 8.888186 8.893346 8.907449 9.258975 20 C 7.271334 5.300907 5.255677 4.925309 5.481075 21 C 8.272316 6.345562 6.501992 6.139200 6.773103 22 C 9.127259 7.416870 7.563702 7.334288 7.885257 23 C 9.096444 7.600775 7.594318 7.530712 7.930739 24 C 8.191820 6.751649 6.558834 6.582097 6.864895 25 C 7.234155 5.558602 5.305987 5.221482 5.556730 26 C 3.230169 2.504412 1.521249 2.531927 2.999774 27 C 3.569426 3.558454 2.528498 3.625198 3.677371 28 C 4.230522 4.694246 3.802969 4.775325 4.685271 29 C 4.586155 5.051946 4.343664 5.125008 5.128706 30 C 4.320982 4.372156 3.842951 4.418890 4.665600 31 C 3.655459 3.097691 2.557469 3.116087 3.629443 32 H 3.125897 4.441733 5.175453 6.581346 7.545504 33 H 1.081482 2.862226 3.513114 4.834738 5.836065 34 H 4.224110 2.612100 1.920591 2.522133 3.114202 35 H 4.919234 2.756660 2.168322 1.093923 2.157348 36 H 8.097491 5.711053 5.859845 4.948265 5.682680 37 H 8.542717 6.506192 6.797141 6.307356 7.053594 38 H 9.975626 8.282288 8.528553 8.268694 8.867388 39 H 8.417602 7.205692 6.898375 7.057240 7.205189 40 H 6.667191 5.065747 4.582060 4.589948 4.777607 41 H 3.818488 3.793144 2.718167 3.868246 3.826080 42 H 5.414346 6.097516 5.427263 6.178236 6.098914 43 H 5.003252 5.053277 4.690701 5.090462 5.379729 44 H 2.758365 1.091994 2.186480 2.829825 4.238526 45 H 3.312802 1.091705 2.178380 2.733831 4.167885 46 H 5.954834 4.192832 2.758015 2.160460 1.092078 47 H 6.793761 4.714333 3.506118 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032383 2.501762 3.717441 1.401131 22 C 5.973001 4.409444 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453571 2.421994 25 C 4.147834 3.761051 2.481839 3.719790 1.400701 26 C 3.852795 6.226892 5.739580 10.265882 6.742932 27 C 4.873267 7.233874 6.554313 10.517460 7.367860 28 C 6.129253 8.526839 7.908902 11.857001 8.750576 29 C 6.570030 8.971560 8.541870 12.893615 9.534154 30 C 5.856054 8.187003 7.939919 12.698232 9.067048 31 C 4.508419 6.820095 6.580716 11.450640 7.731526 32 H 6.688313 7.830210 6.908314 8.609417 6.949243 33 H 5.700575 7.607675 7.159494 11.135469 7.986571 34 H 2.483599 4.219903 3.197892 7.076832 3.786502 35 H 2.118834 4.259066 4.327727 9.790433 5.694045 36 H 3.491325 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745144 2.728080 4.583872 2.160438 38 H 6.864515 5.076602 4.648539 2.669479 3.407052 39 H 6.172372 5.881472 4.629477 2.673093 3.406299 40 H 3.761164 4.026019 2.677763 4.596303 2.148630 41 H 4.897255 7.141833 6.286030 9.762348 6.913254 42 H 7.636815 10.040788 9.621038 13.913832 10.607294 43 H 6.494982 8.736934 8.632566 13.583281 9.834335 44 H 3.382124 5.117578 4.973202 9.809852 6.076322 45 H 2.537404 3.880325 3.478096 8.047457 4.408019 46 H 2.758994 4.803014 4.190964 8.565561 5.084125 47 H 2.698370 4.505274 4.412776 9.441847 5.596083 48 H 3.433132 5.713492 5.405728 10.231489 6.524690 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012620 9.050682 9.006038 7.897758 6.689888 27 C 8.695202 9.599918 9.356596 8.136461 7.054982 28 C 10.079016 10.984777 10.719861 9.480511 8.422938 29 C 10.824653 11.830405 11.693706 10.510594 9.371508 30 C 10.292292 11.397808 11.423683 10.334749 9.106950 31 C 8.933768 10.062864 10.147785 9.108613 7.848838 32 H 7.726402 8.140415 7.832547 7.055669 6.582550 33 H 9.019312 9.958284 9.980368 9.054501 8.016826 34 H 5.113302 5.994099 5.829345 4.705903 3.525531 35 H 6.797087 8.064159 8.390535 7.529039 6.155326 36 H 2.933264 4.254306 5.276104 5.284495 4.287107 37 H 1.085477 2.134141 3.389803 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258630 9.048271 8.672596 7.399986 6.420447 42 H 11.903653 12.898405 12.733815 11.531295 10.414154 43 H 11.011563 12.169544 12.280105 11.238617 9.978224 44 H 7.040242 8.188960 8.494842 7.714736 6.486264 45 H 5.352204 6.446494 6.739417 6.015324 4.828214 46 H 6.441294 7.424564 7.300408 6.139701 4.911842 47 H 6.796926 7.949368 8.099214 7.128042 5.817939 48 H 7.831935 8.930466 8.926164 7.808704 6.529225 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611141 5.560076 6.390676 7.185711 7.225734 33 H 3.025405 3.438831 3.827271 3.878886 3.505782 34 H 3.193729 3.607715 4.993597 5.873769 5.631553 35 H 2.748973 4.031458 4.988179 5.038061 4.081652 36 H 7.280629 8.309335 9.596964 10.010462 9.180824 37 H 8.314885 9.137448 10.505978 11.136353 10.479774 38 H 10.029703 10.623268 12.008903 12.824309 12.346040 39 H 8.121725 8.175753 9.467943 10.592350 10.558366 40 H 5.868480 6.119191 7.467297 8.466235 8.293107 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928627 4.004481 45 H 3.453038 4.474036 5.692960 6.109529 5.407957 46 H 3.322216 3.670073 4.771212 5.480187 5.254129 47 H 4.008767 4.737808 5.665791 5.992550 5.434388 48 H 2.662393 3.192077 3.949807 4.272453 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430692 4.822245 4.808072 0.000000 35 H 2.807476 7.106732 4.793400 3.518988 0.000000 36 H 7.816807 8.631802 8.543838 5.258355 5.204848 37 H 9.100169 8.215311 9.227686 5.649240 6.812176 38 H 10.996798 8.904205 10.812692 7.019747 8.936638 39 H 9.407924 7.081324 9.301235 4.984558 8.066289 40 H 7.091808 6.215368 7.405775 2.731361 5.606514 41 H 3.368342 5.172695 3.973065 3.164630 4.516601 42 H 3.389504 7.965428 4.643314 6.927122 6.047158 43 H 2.133472 8.032125 4.069587 6.551269 4.550156 44 H 2.775167 5.156290 2.734511 3.611922 2.594811 45 H 4.087954 4.572745 3.812816 2.518251 3.038810 46 H 4.258879 7.272837 6.122214 2.676363 3.059560 47 H 4.440083 8.507067 6.783142 3.933827 2.523645 48 H 3.086978 7.800569 5.644995 3.769884 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313648 0.000000 38 H 4.718791 2.461850 0.000000 39 H 6.299327 4.955673 4.297981 0.000000 40 H 4.754566 4.294941 4.956054 2.478379 0.000000 41 H 8.218183 8.812476 10.093427 7.335969 5.439503 42 H 11.075723 12.220294 13.896817 11.572405 9.489747 43 H 9.680612 11.114262 13.085596 11.515872 9.207526 44 H 6.009805 7.058637 8.999941 8.226027 6.039514 45 H 4.786929 5.462703 7.270659 6.585765 4.512130 46 H 5.816210 6.879731 8.452516 6.364803 4.026408 47 H 5.399167 6.987046 8.883122 7.543791 5.152004 48 H 6.713373 8.115238 9.923412 8.071517 5.684136 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483951 0.000000 45 H 4.548286 7.165860 6.054863 1.776249 0.000000 46 H 3.505814 6.443055 6.090453 4.754890 4.373843 47 H 4.904111 6.914500 6.016788 4.936836 4.823156 48 H 3.546361 5.176250 4.590453 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735361 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082747271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708593530 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000196 0.000024 0.000004 Rot= 1.000000 -0.000000 -0.000003 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000207 -0.000000808 -0.000000578 2 9 0.000000034 -0.000000407 -0.000000288 3 9 0.000000801 0.000000846 0.000000415 4 8 0.000000173 0.000000189 0.000000177 5 7 -0.000000704 0.000000270 0.000000163 6 7 -0.000000568 0.000000285 0.000000546 7 7 -0.000000919 0.000000540 0.000000726 8 7 0.000000237 -0.000000285 -0.000000124 9 7 -0.000000245 0.000000330 0.000000356 10 6 -0.000000653 0.000000712 0.000000601 11 6 -0.000000374 0.000000428 0.000000490 12 6 -0.000000352 -0.000000141 0.000000086 13 6 0.000000080 -0.000000019 -0.000000053 14 6 0.000000387 -0.000000316 -0.000000402 15 6 0.000000700 -0.000000194 -0.000000463 16 6 0.000000106 -0.000000407 -0.000000396 17 6 -0.000000170 -0.000000874 -0.000000485 18 6 -0.000000070 -0.000000376 -0.000000444 19 6 -0.000000202 0.000000173 0.000000052 20 6 -0.000000281 -0.000000265 0.000000132 21 6 -0.000000153 -0.000000551 -0.000000182 22 6 -0.000000384 -0.000000239 -0.000000262 23 6 -0.000000378 0.000000127 0.000000228 24 6 0.000000138 0.000000087 0.000000275 25 6 0.000000036 0.000000068 0.000000019 26 6 0.000000233 0.000000296 -0.000000127 27 6 0.000000266 0.000000410 0.000000176 28 6 0.000000526 0.000000532 0.000000395 29 6 0.000000409 0.000000410 0.000000244 30 6 0.000000239 -0.000000022 0.000000124 31 6 0.000000284 -0.000000135 -0.000000123 32 1 -0.000000782 0.000000746 0.000000878 33 1 -0.000000451 0.000000222 0.000000521 34 1 0.000000073 0.000000156 -0.000000002 35 1 0.000000106 -0.000000395 -0.000000465 36 1 -0.000000259 -0.000000921 -0.000000695 37 1 -0.000000446 -0.000000665 -0.000000441 38 1 -0.000000514 -0.000000409 -0.000000268 39 1 0.000000265 0.000000427 0.000000241 40 1 0.000000304 0.000000159 -0.000000135 41 1 0.000000499 0.000000605 0.000000276 42 1 0.000000603 0.000000510 0.000000138 43 1 0.000000242 -0.000000073 -0.000000125 44 1 -0.000000549 -0.000000156 -0.000000070 45 1 -0.000000455 -0.000000234 0.000000022 46 1 0.000000812 -0.000000040 -0.000000260 47 1 0.000000774 -0.000000460 -0.000000585 48 1 0.000000790 -0.000000138 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000921 RMS 0.000000415 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 0.000000067 Search for a local minimum. Step number 216 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 203 204 205 206 207 208 209 210 211 212 213 214 215 216 DE= -2.81D-09 DEPred=-2.81D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 4.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00126 0.00226 0.00337 0.00565 Eigenvalues --- 0.00677 0.00742 0.00845 0.01015 0.01212 Eigenvalues --- 0.01422 0.01568 0.01724 0.01783 0.01916 Eigenvalues --- 0.01935 0.01995 0.02025 0.02117 0.02128 Eigenvalues --- 0.02150 0.02154 0.02185 0.02214 0.02229 Eigenvalues --- 0.02255 0.02301 0.02334 0.02491 0.02579 Eigenvalues --- 0.02745 0.02885 0.03229 0.03416 0.04006 Eigenvalues --- 0.04492 0.04611 0.04770 0.05074 0.05253 Eigenvalues --- 0.05374 0.05502 0.05753 0.05849 0.06211 Eigenvalues --- 0.06704 0.07794 0.08223 0.08599 0.10200 Eigenvalues --- 0.11143 0.11755 0.12676 0.13054 0.13176 Eigenvalues --- 0.13848 0.14276 0.14505 0.14721 0.15269 Eigenvalues --- 0.15315 0.15522 0.15829 0.15949 0.16292 Eigenvalues --- 0.16906 0.17286 0.17653 0.18512 0.18856 Eigenvalues --- 0.19846 0.20625 0.20869 0.20973 0.21350 Eigenvalues --- 0.22063 0.22158 0.22500 0.22756 0.23337 Eigenvalues --- 0.23856 0.24002 0.24817 0.25028 0.25538 Eigenvalues --- 0.26184 0.27090 0.27305 0.29312 0.29515 Eigenvalues --- 0.30843 0.31229 0.31689 0.32045 0.32747 Eigenvalues --- 0.33349 0.33480 0.33946 0.34281 0.34699 Eigenvalues --- 0.34963 0.35054 0.35096 0.35289 0.35515 Eigenvalues --- 0.35761 0.35860 0.36292 0.36702 0.36986 Eigenvalues --- 0.37261 0.37669 0.39013 0.39275 0.40419 Eigenvalues --- 0.41894 0.42844 0.43230 0.44052 0.44845 Eigenvalues --- 0.45205 0.45572 0.46279 0.47097 0.47332 Eigenvalues --- 0.48040 0.48473 0.49386 0.50098 0.50785 Eigenvalues --- 0.51445 0.52350 0.54283 0.55259 0.55630 Eigenvalues --- 0.57144 0.63734 1.21643 Eigenvalue 1 is 1.70D-07 Eigenvector: D31 D34 D30 D37 D33 1 0.34070 0.29492 0.26512 0.21983 0.21934 D32 D67 D65 D68 D36 1 0.18793 0.17017 0.16395 0.15010 0.14425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.68679295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.96764 0.03236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00001 0.00001 3.24202 R3 2.56032 -0.00000 -0.00000 -0.00001 -0.00001 2.56031 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52871 R5 2.64240 -0.00000 0.00000 0.00002 0.00002 2.64243 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00002 0.00002 2.54707 R8 2.54724 -0.00000 0.00000 -0.00001 -0.00001 2.54723 R9 2.71968 0.00000 -0.00000 0.00002 0.00002 2.71970 R10 2.49545 0.00000 -0.00000 0.00001 0.00001 2.49546 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00001 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04370 -0.00000 0.00000 -0.00002 -0.00002 2.04369 R18 2.93210 -0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00001 -0.00001 2.06535 R29 2.59096 -0.00000 -0.00000 0.00001 0.00001 2.59097 R30 2.04168 -0.00000 0.00000 0.00001 0.00001 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00002 0.00002 2.70178 R33 2.64775 -0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64694 0.00000 -0.00000 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 0.00000 0.00001 0.00001 2.64595 R40 2.61816 0.00000 -0.00000 0.00001 0.00001 2.61817 R41 2.05007 0.00000 0.00000 0.00001 0.00001 2.05007 R42 2.04910 0.00000 0.00000 0.00001 0.00001 2.04910 R43 2.63422 -0.00000 0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56255 A2 1.86337 -0.00000 -0.00000 0.00001 0.00001 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 -0.00000 0.00000 0.00000 2.26391 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00001 0.00001 1.78417 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96239 A9 2.01405 -0.00000 -0.00000 -0.00001 -0.00001 2.01404 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00001 0.00001 2.14883 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00001 -0.00000 2.14416 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 -0.00003 -0.00003 1.95206 A16 1.91235 0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 0.00000 -0.00000 -0.00002 -0.00002 1.85488 A18 1.92671 0.00000 0.00000 0.00003 0.00003 1.92674 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 -0.00003 -0.00003 1.92006 A22 1.92681 -0.00000 -0.00000 -0.00002 -0.00002 1.92679 A23 1.86848 0.00000 0.00000 -0.00001 -0.00001 1.86846 A24 1.91610 0.00000 0.00000 0.00003 0.00003 1.91613 A25 1.90543 -0.00000 0.00000 0.00001 0.00001 1.90545 A26 1.92634 -0.00000 -0.00000 0.00002 0.00002 1.92636 A27 1.93710 -0.00000 -0.00000 -0.00001 -0.00001 1.93708 A28 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A29 1.88710 0.00000 -0.00000 0.00001 0.00001 1.88711 A30 1.91513 0.00000 0.00000 -0.00002 -0.00002 1.91511 A31 1.90901 0.00000 -0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98236 0.00000 -0.00000 0.00001 0.00001 1.98237 A40 2.14003 -0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16073 0.00000 -0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00002 0.00002 2.11161 A44 2.24339 -0.00000 0.00000 -0.00001 -0.00001 2.24338 A45 1.98950 0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08477 0.00000 0.00000 0.00001 0.00001 2.08479 A47 2.20883 -0.00000 -0.00000 -0.00001 -0.00001 2.20882 A48 2.11808 -0.00000 -0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 -0.00000 0.00000 0.00000 2.07455 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 -0.00000 -0.00002 -0.00002 2.09634 A53 2.07785 0.00000 -0.00000 0.00002 0.00001 2.07786 A54 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00001 -0.00001 2.10266 A56 2.08835 -0.00000 -0.00000 0.00001 0.00001 2.08835 A57 2.09466 -0.00000 -0.00000 0.00001 0.00001 2.09467 A58 2.09832 -0.00000 0.00000 -0.00001 -0.00001 2.09832 A59 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09019 A60 2.09315 -0.00000 -0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 -0.00000 0.00001 0.00001 2.08877 A62 2.10127 0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 -0.00000 0.00000 -0.00001 -0.00001 2.10751 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 -0.00000 0.00001 0.00001 2.09639 A66 2.09859 0.00000 0.00000 0.00000 0.00001 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A72 2.07358 0.00000 -0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000486 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.238211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932643 6.655173 2 9 0 -2.048518 10.786331 2.831723 3 9 0 2.369560 9.510100 -0.033311 4 8 0 1.063232 8.401948 4.432467 5 7 0 1.116158 11.122812 5.115081 6 7 0 2.082028 10.826688 6.007334 7 7 0 2.796683 12.409148 4.554907 8 7 0 -0.504000 7.371625 6.474148 9 7 0 3.790365 4.335418 11.992563 10 6 0 3.063934 11.625276 5.630582 11 6 0 1.562678 12.059102 4.254317 12 6 0 -0.124600 10.393555 5.118196 13 6 0 -0.076311 9.167937 4.167938 14 6 0 -1.366558 8.305742 4.350755 15 6 0 -1.345480 7.084253 3.427068 16 6 0 -1.491305 7.859248 5.778564 17 6 0 -2.204442 7.262010 8.025242 18 6 0 -0.879851 7.033826 7.754569 19 6 0 3.001868 4.798023 11.275787 20 6 0 0.115793 6.469326 8.673830 21 6 0 -0.119549 6.405004 10.053557 22 6 0 0.820888 5.856464 10.908805 23 6 0 2.028335 5.364770 10.395373 24 6 0 2.278113 5.434430 9.019416 25 6 0 1.329006 5.981818 8.171416 26 6 0 0.036563 9.654053 2.730873 27 6 0 1.163730 9.344325 1.971463 28 6 0 1.277919 9.821984 0.674962 29 6 0 0.301256 10.612532 0.088964 30 6 0 -0.827873 10.929800 0.836381 31 6 0 -0.939462 10.449656 2.130094 32 1 0 4.007966 11.646947 6.157472 33 1 0 0.960360 12.445480 3.443449 34 1 0 0.944302 8.018724 5.319625 35 1 0 -2.230722 8.930492 4.106694 36 1 0 -2.751787 7.052535 8.932889 37 1 0 -1.038873 6.806197 10.468467 38 1 0 0.634310 5.812816 11.976576 39 1 0 3.215029 5.056839 8.623792 40 1 0 1.516980 6.032196 7.104683 41 1 0 1.949455 8.739886 2.406823 42 1 0 0.429739 10.968691 -0.926806 43 1 0 -1.624511 11.544322 0.431826 44 1 0 -0.941885 11.061011 4.837136 45 1 0 -0.279992 10.058462 6.145515 46 1 0 -0.449706 6.490550 3.621342 47 1 0 -2.227500 6.459905 3.592009 48 1 0 -1.333099 7.398113 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862911 0.000000 3 F 8.714621 5.418173 0.000000 4 O 4.646073 4.234460 4.783060 0.000000 5 N 5.422746 3.916901 5.538754 2.805684 0.000000 6 N 5.875070 5.210330 6.189141 3.065537 1.347854 7 N 7.611249 5.392483 5.444140 4.367780 2.189206 8 N 2.554534 5.226185 7.428152 2.772407 4.306202 9 N 9.348555 12.634390 13.168814 9.007162 10.025959 10 C 7.164524 5.888515 6.085705 3.978458 2.076546 11 C 6.596580 4.084661 5.052942 3.695397 1.347937 12 C 4.077563 3.013916 5.791317 2.418196 1.439203 13 C 4.024854 2.879977 4.873382 1.398311 2.478023 14 C 2.843195 2.987616 5.884649 2.433067 3.831964 15 C 3.720686 3.814981 5.626765 2.923875 5.021853 16 C 1.737432 4.190724 7.170041 2.938054 4.229648 17 C 1.715601 6.278359 9.534971 4.988505 5.865254 18 C 2.543132 6.299324 8.794412 4.084568 5.260300 19 C 8.189836 11.518178 12.267810 7.973557 9.028463 20 C 3.982417 7.579643 9.494213 4.756241 5.943093 21 C 4.703169 8.664400 10.843532 6.081398 6.940693 22 C 6.076480 9.888191 11.639473 6.962842 7.835103 23 C 6.764805 10.159865 11.227540 6.761074 7.865659 24 C 6.291212 9.254735 9.928309 5.596624 6.996547 25 C 4.975433 7.937464 8.991611 4.461771 5.984672 26 C 5.246041 2.374823 3.619988 2.348881 3.001203 27 C 6.417165 3.624633 2.345342 2.637179 3.612147 28 C 7.585784 4.080045 1.338134 4.022616 4.629576 29 C 7.818346 3.615850 2.346953 4.932880 5.117255 30 C 6.893061 2.343490 3.604926 4.785201 4.703592 31 C 5.569084 1.354858 4.063583 3.674890 3.686307 32 H 7.937851 6.962921 6.751022 4.709260 3.118310 33 H 6.803156 3.490033 4.763419 4.164000 2.137307 34 H 4.155305 4.775591 5.736679 0.973681 3.115562 35 H 2.840127 2.258956 6.215962 3.351958 4.126102 36 H 2.453391 7.187492 10.614168 6.052197 6.789978 37 H 4.428924 8.670680 11.367315 6.587758 7.206667 38 H 6.778171 10.749965 12.685361 7.987563 8.689554 39 H 7.116385 9.699488 9.771990 5.778165 7.315213 40 H 4.911505 7.319341 7.985842 3.600326 5.480287 41 H 6.564620 4.511348 2.593062 2.236700 3.702348 42 H 8.854139 4.505725 2.586258 5.975893 6.082707 43 H 7.323776 2.552222 4.506330 5.753574 5.442592 44 H 4.157525 2.306895 6.090340 3.354828 2.077646 45 H 3.481486 3.826054 6.745274 2.735475 2.035650 46 H 4.211264 4.651175 5.515653 2.569114 5.112830 47 H 3.483204 4.396365 6.601484 3.912393 5.936539 48 H 4.615706 3.492232 4.898509 3.310851 5.229876 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340843 6.320968 0.000000 9 N 8.993218 11.022307 7.623190 0.000000 10 C 1.320539 1.357555 5.615630 9.702810 0.000000 11 C 2.204912 1.317443 5.583122 11.157882 2.082326 12 C 2.418135 3.593578 3.333858 9.964181 3.456360 13 C 3.285310 4.348482 2.954363 9.976431 4.247232 14 C 4.581721 5.849119 2.474950 10.037657 5.682123 15 C 5.693102 6.839887 3.174172 10.358606 6.702186 16 C 4.650457 6.370697 1.302454 8.884098 5.912281 17 C 5.928972 7.971669 2.304216 7.761590 7.247639 18 C 5.119704 7.255952 1.376536 6.859513 6.414528 19 C 8.059002 10.155863 6.478447 1.161680 8.859095 20 C 5.473837 7.709358 2.457009 5.391663 6.673583 21 C 6.385151 8.648081 3.727510 4.830151 7.546423 22 C 7.093520 9.338815 4.870033 3.507977 8.134499 23 C 7.006449 9.182847 5.080964 2.591395 7.935341 24 C 6.179607 8.297437 4.239253 3.512027 7.101288 25 C 5.359390 7.519560 2.858705 4.834262 6.427630 26 C 4.036607 4.305335 4.417442 11.320681 4.632386 27 C 4.396467 4.328262 5.191053 11.506989 4.711970 28 C 5.485454 4.904491 6.542939 12.825868 5.567754 29 C 6.184182 5.422142 7.205726 13.902219 6.274358 30 C 5.934383 5.399380 6.674572 13.757703 6.214033 31 C 4.929964 4.866015 5.341789 12.530901 5.446345 32 H 2.098715 2.148575 6.223865 9.357035 1.081333 33 H 3.232976 2.146798 6.088801 12.118969 3.143456 34 H 3.106771 4.826172 1.961947 8.136026 4.194848 35 H 5.080139 6.129987 3.319108 10.934127 6.133309 36 H 6.794769 8.868233 3.346607 7.716481 8.101716 37 H 6.768019 9.004152 4.069445 5.634639 7.966283 38 H 7.928850 10.162118 5.831154 3.484773 8.942002 39 H 6.435892 8.413519 4.879588 3.492861 7.219868 40 H 4.950819 6.986023 2.505195 5.651434 5.987369 41 H 4.163652 4.335383 4.943148 10.708627 4.467679 42 H 7.129693 6.142192 8.281599 14.906517 7.097143 43 H 6.733477 6.106937 7.428095 14.660826 7.001081 44 H 3.250896 3.984222 4.059941 10.900822 4.122443 45 H 2.487651 4.185892 2.716113 9.138326 3.728526 46 H 5.559202 6.814719 2.986259 9.628091 6.538205 47 H 6.593529 7.846215 3.479714 10.549761 7.670470 48 H 6.047648 6.847975 4.177105 11.314892 6.911407 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.324542 1.551600 0.000000 14 C 4.762083 2.547624 1.562542 0.000000 15 C 5.821585 3.911770 2.549788 1.531561 0.000000 16 C 5.411924 2.954096 2.511771 1.501185 2.480205 17 C 7.170994 4.752182 4.800031 3.910662 4.681092 18 C 6.593263 4.336894 4.250180 3.666143 4.352772 19 C 10.202724 8.888234 8.893416 8.907485 9.258978 20 C 7.271257 5.300934 5.255709 4.925319 5.481056 21 C 8.272236 6.345577 6.502013 6.139201 6.773082 22 C 9.127167 7.416892 7.563736 7.334296 7.885240 23 C 9.096345 7.600816 7.594377 7.530739 7.930733 24 C 8.191722 6.751701 6.558905 6.582132 6.864889 25 C 7.234062 5.558646 5.306044 5.221507 5.556715 26 C 3.230196 2.504425 1.521251 2.531938 2.999768 27 C 3.569396 3.558455 2.528500 3.625195 3.677343 28 C 4.230551 4.694260 3.802972 4.775322 4.685241 29 C 4.586274 5.051977 4.343666 5.125012 5.128687 30 C 4.321150 4.372195 3.842952 4.418901 4.665599 31 C 3.655591 3.097726 2.557468 3.116106 3.629453 32 H 3.125909 4.441755 5.175429 6.581291 7.545375 33 H 1.081473 2.862222 3.513099 4.834789 5.836089 34 H 4.223970 2.612077 1.920605 2.522134 3.114179 35 H 4.919337 2.756708 2.168322 1.093919 2.157347 36 H 8.097491 5.711078 5.859851 4.948266 5.682673 37 H 8.542642 6.506184 6.797132 6.307330 7.053554 38 H 9.975532 8.282300 8.528578 8.268694 8.867368 39 H 8.417498 7.205752 6.898455 7.057277 7.205178 40 H 6.667104 5.065804 4.582131 4.589980 4.777589 41 H 3.818379 3.793135 2.718176 3.868242 3.826045 42 H 5.414479 6.097551 5.427267 6.178239 6.098892 43 H 5.003459 5.053322 4.690699 5.090476 5.379735 44 H 2.758387 1.091992 2.186498 2.829915 4.238607 45 H 3.312797 1.091704 2.178378 2.733827 4.167870 46 H 5.954756 4.192817 2.758005 2.160459 1.092079 47 H 6.793755 4.714344 3.506101 2.173484 1.093149 48 H 5.798492 4.234331 2.812057 2.169758 1.092939 16 17 18 19 20 16 C 0.000000 17 C 2.431629 0.000000 18 C 2.227060 1.371084 0.000000 19 C 7.731699 6.613844 5.697853 0.000000 20 C 3.591270 2.536238 1.467995 4.229995 0.000000 21 C 4.719333 3.032375 2.501763 3.717455 1.401131 22 C 5.973002 4.409435 3.771988 2.451865 2.422368 23 C 6.318640 5.208977 4.268154 1.429719 2.800280 24 C 5.530948 4.941834 3.759075 2.453577 2.421996 25 C 4.147848 3.761052 2.481841 3.719806 1.400704 26 C 3.852808 6.226903 5.739593 10.265944 6.742960 27 C 4.873262 7.233868 6.554307 10.517511 7.367871 28 C 6.129249 8.526835 7.908896 11.857051 8.750585 29 C 6.570037 8.971568 8.541876 12.893673 9.534174 30 C 5.856074 8.187023 7.939940 12.698299 9.067080 31 C 4.508445 6.820120 6.580743 11.450709 7.731564 32 H 6.688216 7.830086 6.908138 8.609131 6.949017 33 H 5.700610 7.607704 7.159479 11.135389 7.986527 34 H 2.483594 4.219901 3.197892 7.076889 3.786523 35 H 2.118833 4.259055 4.327724 9.790465 5.694051 36 H 3.491328 1.080412 2.211998 6.608823 2.937731 37 H 4.827919 2.745116 2.728066 4.583897 2.160429 38 H 6.864509 5.076585 4.648536 2.669502 3.407051 39 H 6.172390 5.881471 4.629478 2.673106 3.406301 40 H 3.761182 4.026022 2.677763 4.596323 2.148635 41 H 4.897244 7.141821 6.286017 9.762396 6.913259 42 H 7.636821 10.040795 9.621043 13.913888 10.607313 43 H 6.495007 8.736961 8.632593 13.583351 9.834372 44 H 3.382223 5.117663 4.973277 9.809915 6.076387 45 H 2.537415 3.880338 3.478118 8.047516 4.408052 46 H 2.758962 4.802977 4.190912 8.565544 5.084081 47 H 2.698364 4.505271 4.412760 9.441853 5.596072 48 H 3.433117 5.713479 5.405699 10.231481 6.524664 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410877 1.401179 0.000000 24 C 2.785721 2.423098 1.400178 0.000000 25 C 2.412437 2.786969 2.411596 1.385475 0.000000 26 C 8.012639 9.050713 9.006091 7.897819 6.689935 27 C 8.695208 9.599937 9.356637 8.136509 7.055011 28 C 10.079023 10.984797 10.719901 9.480556 8.422963 29 C 10.824669 11.830433 11.693754 10.510646 9.371542 30 C 10.292319 11.397845 11.423739 10.334811 9.106997 31 C 8.933797 10.062903 10.147844 9.108680 7.848891 32 H 7.726178 8.140167 7.832273 7.055388 6.582286 33 H 9.019262 9.958219 9.980295 9.054431 8.016764 34 H 5.113314 5.994125 5.829393 4.705963 3.525577 35 H 6.797082 8.064161 8.390557 7.529070 6.155348 36 H 2.933236 4.254273 5.276076 5.284472 4.287092 37 H 1.085478 2.134152 3.389811 3.870903 3.400426 38 H 2.148719 1.084828 2.155053 3.404417 3.871745 39 H 3.870553 3.404789 2.154429 1.084853 2.148793 40 H 3.393091 3.871275 3.396408 2.145426 1.084339 41 H 8.258631 9.048286 8.672633 7.400030 6.420469 42 H 11.903669 12.898432 12.733860 11.531344 10.414184 43 H 11.011594 12.169585 12.280164 11.238682 9.978275 44 H 7.040290 8.189007 8.494903 7.714809 6.486337 45 H 5.352222 6.446522 6.739467 6.015387 4.828268 46 H 6.441251 7.424526 7.300381 6.139674 4.911802 47 H 6.796917 7.949359 8.099211 7.128036 5.817927 48 H 7.831909 8.930442 8.926148 7.808687 6.529199 26 27 28 29 30 26 C 0.000000 27 C 1.393966 0.000000 28 C 2.407475 1.386403 0.000000 29 C 2.822840 2.428171 1.386445 0.000000 30 C 2.442106 2.787226 2.384885 1.390764 0.000000 31 C 1.395186 2.381246 2.725465 2.394184 1.384443 32 H 5.611172 5.560074 6.390741 7.185855 7.225902 33 H 3.025430 3.438788 3.827283 3.879005 3.505975 34 H 3.193732 3.607707 4.993590 5.873769 5.631558 35 H 2.749001 4.031473 4.988196 5.038087 4.081686 36 H 7.280645 8.309334 9.596965 10.010477 9.180854 37 H 8.314878 9.137430 10.505962 11.136346 10.479776 38 H 10.029727 10.623282 12.008919 12.824333 12.346070 39 H 8.121793 8.175808 9.467993 10.592407 10.558433 40 H 5.868535 6.119226 7.467326 8.466273 8.293158 41 H 2.144730 1.082704 2.149706 3.405265 3.869828 42 H 3.906595 3.402540 2.144764 1.084042 2.166087 43 H 3.408504 3.871015 3.383735 2.166648 1.084405 44 H 2.715370 3.948760 4.877131 4.928658 4.004529 45 H 3.453047 4.474040 5.692974 6.109554 5.407985 46 H 3.322220 3.670055 4.771194 5.480180 5.254138 47 H 4.008756 4.737772 5.665748 5.992515 5.434373 48 H 2.662365 3.192020 3.949751 4.272416 3.887359 31 32 33 34 35 31 C 0.000000 32 H 6.490788 0.000000 33 H 3.052464 4.158303 0.000000 34 H 4.430700 4.822036 4.807958 0.000000 35 H 2.807518 7.106761 4.793541 3.518991 0.000000 36 H 7.816840 8.631676 8.543878 5.258353 5.204844 37 H 9.100173 8.215115 9.227639 5.649228 6.812143 38 H 10.996829 8.903966 10.812623 7.019767 8.936631 39 H 9.407996 7.081032 9.301157 4.984625 8.066324 40 H 7.091868 6.215115 7.405720 2.731426 5.606544 41 H 3.368343 5.172605 3.972950 3.164621 4.516611 42 H 3.389505 7.965598 4.643446 6.927120 6.047184 43 H 2.133471 8.032332 4.069830 6.551276 4.550192 44 H 2.775219 5.156320 2.734530 3.611925 2.594948 45 H 4.087975 4.572748 3.812807 2.518237 3.038824 46 H 4.258897 7.272636 6.122183 2.676330 3.059560 47 H 4.440085 8.506941 6.783188 3.933815 2.523631 48 H 3.086978 7.800454 5.645023 3.769842 2.476805 36 37 38 39 40 36 H 0.000000 37 H 2.313602 0.000000 38 H 4.718748 2.461857 0.000000 39 H 6.299305 4.955680 4.297996 0.000000 40 H 4.754556 4.294939 4.956065 2.478383 0.000000 41 H 8.218174 8.812455 10.093439 7.336022 5.439532 42 H 11.075739 12.220288 13.896841 11.572458 9.489779 43 H 9.680650 11.114268 13.085629 11.515941 9.207579 44 H 6.009893 7.058664 8.999975 8.226104 6.039600 45 H 4.786942 5.462695 7.270676 6.585838 4.512198 46 H 5.816180 6.879671 8.452476 6.364772 4.026364 47 H 5.399176 6.987019 8.883110 7.543776 5.151984 48 H 6.713371 8.115195 9.923385 8.071493 5.684106 41 42 43 44 45 41 H 0.000000 42 H 4.288379 0.000000 43 H 4.953656 2.529264 0.000000 44 H 4.433271 5.925614 4.484007 0.000000 45 H 4.548285 7.165889 6.054895 1.776250 0.000000 46 H 3.505787 6.443045 6.090467 4.754946 4.373814 47 H 4.904073 6.914460 6.016781 4.936935 4.823152 48 H 3.546297 5.176212 4.590455 4.427891 4.729038 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773244 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340552 0.0735363 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5073744565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4699590744 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000009 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000822 -0.000002699 0.000002942 2 9 -0.000002245 -0.000000992 0.000003211 3 9 -0.000000260 0.000001109 0.000001634 4 8 -0.000003466 0.000003208 -0.000002727 5 7 0.000000006 -0.000005650 0.000006809 6 7 -0.000003027 0.000005976 -0.000002337 7 7 0.000005402 0.000001431 -0.000000428 8 7 0.000001599 -0.000000430 0.000003281 9 7 0.000001443 -0.000000410 0.000003109 10 6 -0.000005969 -0.000004138 0.000000021 11 6 0.000000382 0.000001669 0.000005410 12 6 0.000007831 0.000000234 0.000000581 13 6 0.000010334 -0.000005101 0.000002719 14 6 0.000001469 -0.000002842 -0.000001049 15 6 0.000001085 -0.000001269 -0.000001014 16 6 -0.000001056 0.000002850 -0.000002171 17 6 0.000003184 -0.000000993 -0.000000143 18 6 -0.000006117 -0.000000044 0.000000935 19 6 -0.000006920 0.000003312 -0.000007502 20 6 0.000002438 -0.000000950 -0.000003165 21 6 -0.000001653 -0.000000543 -0.000002570 22 6 -0.000001080 0.000000516 0.000002612 23 6 0.000003789 -0.000001616 0.000000340 24 6 -0.000000249 0.000000649 -0.000003273 25 6 0.000000110 -0.000001221 0.000003475 26 6 -0.000004466 0.000001335 0.000001963 27 6 0.000003325 -0.000000416 -0.000001860 28 6 0.000000706 0.000000657 -0.000000495 29 6 0.000000960 -0.000000016 0.000000277 30 6 0.000001418 0.000000079 -0.000000445 31 6 0.000002265 -0.000000099 -0.000001224 32 1 -0.000004422 0.000001691 -0.000000662 33 1 -0.000003690 0.000003041 -0.000004526 34 1 -0.000000381 -0.000000145 0.000000321 35 1 -0.000001785 0.000001749 -0.000001352 36 1 -0.000000161 0.000000013 -0.000003576 37 1 0.000001473 -0.000001150 0.000000972 38 1 0.000000367 -0.000000760 -0.000001322 39 1 -0.000001741 0.000001568 0.000002746 40 1 0.000000561 0.000000047 0.000002553 41 1 -0.000000036 0.000000545 0.000000478 42 1 0.000000228 0.000000522 0.000000521 43 1 0.000000257 -0.000000048 -0.000000172 44 1 -0.000001258 0.000000381 -0.000001735 45 1 -0.000001729 -0.000000496 0.000000010 46 1 -0.000000119 0.000000583 -0.000000204 47 1 0.000000085 -0.000001022 -0.000000658 48 1 0.000000289 -0.000000115 -0.000002312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010334 RMS 0.000002624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008333 RMS 0.000001733 Search for a local minimum. Step number 217 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 DE= 1.86D-09 DEPred=-1.24D-11 R=-1.50D+02 Trust test=-1.50D+02 RLast= 2.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00001 0.00166 0.00241 0.00274 0.00359 Eigenvalues --- 0.00680 0.00791 0.00911 0.01142 0.01208 Eigenvalues --- 0.01475 0.01646 0.01729 0.01896 0.01924 Eigenvalues --- 0.01969 0.02025 0.02034 0.02063 0.02132 Eigenvalues --- 0.02140 0.02171 0.02184 0.02202 0.02221 Eigenvalues --- 0.02246 0.02302 0.02344 0.02441 0.02567 Eigenvalues --- 0.02725 0.02962 0.03323 0.03713 0.03985 Eigenvalues --- 0.04468 0.04747 0.04990 0.05153 0.05242 Eigenvalues --- 0.05471 0.05578 0.05837 0.06189 0.06543 Eigenvalues --- 0.06823 0.07633 0.08304 0.08760 0.10403 Eigenvalues --- 0.11342 0.11845 0.12680 0.13353 0.13925 Eigenvalues --- 0.14067 0.14438 0.14617 0.14696 0.15163 Eigenvalues --- 0.15309 0.15571 0.15859 0.16016 0.16145 Eigenvalues --- 0.17123 0.17240 0.18257 0.18712 0.19034 Eigenvalues --- 0.19737 0.20454 0.20911 0.21180 0.21861 Eigenvalues --- 0.21986 0.22110 0.22634 0.22645 0.23395 Eigenvalues --- 0.23799 0.24399 0.24795 0.25041 0.25209 Eigenvalues --- 0.25912 0.26858 0.28481 0.29230 0.30314 Eigenvalues --- 0.30630 0.31202 0.31934 0.32662 0.33120 Eigenvalues --- 0.33399 0.33967 0.34241 0.34627 0.34875 Eigenvalues --- 0.34946 0.35064 0.35191 0.35307 0.35692 Eigenvalues --- 0.35825 0.36172 0.36516 0.36701 0.36840 Eigenvalues --- 0.37231 0.37585 0.38733 0.39434 0.41030 Eigenvalues --- 0.41349 0.42448 0.43116 0.43904 0.44336 Eigenvalues --- 0.44877 0.45182 0.46025 0.46486 0.47396 Eigenvalues --- 0.47590 0.48368 0.48616 0.49565 0.49777 Eigenvalues --- 0.50070 0.51457 0.52470 0.54861 0.54986 Eigenvalues --- 0.56914 0.63246 1.21920 Eigenvalue 1 is 1.12D-05 Eigenvector: D65 D63 D67 D66 D76 1 0.29989 0.29097 0.27366 0.20703 0.20435 D75 D64 D74 D73 D68 1 0.20340 0.19812 0.18202 0.18107 0.18081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.52894221D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.99587. Iteration 1 RMS(Cart)= 0.00064100 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 3.28327 0.00000 0.00000 0.00005 0.00005 3.28332 R2 3.24202 -0.00000 -0.00001 -0.00001 -0.00002 3.24200 R3 2.56031 0.00000 0.00001 0.00000 0.00001 2.56032 R4 2.52871 -0.00000 -0.00000 -0.00002 -0.00002 2.52869 R5 2.64243 -0.00001 -0.00002 -0.00001 -0.00004 2.64239 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54707 -0.00001 -0.00002 0.00003 0.00001 2.54709 R8 2.54723 0.00000 0.00001 -0.00001 -0.00000 2.54723 R9 2.71970 -0.00001 -0.00002 0.00003 0.00002 2.71972 R10 2.49546 -0.00000 -0.00001 0.00001 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00001 -0.00001 2.56540 R12 2.48961 0.00000 0.00000 -0.00003 -0.00003 2.48958 R13 2.46128 0.00000 0.00000 -0.00003 -0.00002 2.46126 R14 2.60128 -0.00000 -0.00000 0.00002 0.00002 2.60129 R15 2.19526 0.00000 0.00000 -0.00001 -0.00000 2.19525 R16 2.04342 -0.00000 -0.00001 0.00001 -0.00000 2.04342 R17 2.04369 0.00001 0.00002 0.00000 0.00002 2.04371 R18 2.93210 0.00000 0.00000 0.00001 0.00002 2.93211 R19 2.06357 0.00000 0.00000 0.00002 0.00003 2.06359 R20 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06301 R21 2.95278 0.00000 0.00001 0.00001 0.00003 2.95280 R22 2.87475 -0.00000 -0.00000 0.00001 0.00001 2.87475 R23 2.89423 0.00000 0.00000 0.00003 0.00004 2.89427 R24 2.83683 0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00001 -0.00001 0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00001 0.00001 2.06576 R28 2.06535 0.00000 0.00001 -0.00002 -0.00001 2.06534 R29 2.59097 -0.00000 -0.00001 -0.00001 -0.00002 2.59096 R30 2.04168 -0.00000 -0.00001 0.00000 -0.00001 2.04168 R31 2.77411 -0.00000 -0.00000 0.00003 0.00003 2.77414 R32 2.70178 -0.00001 -0.00002 0.00000 -0.00001 2.70176 R33 2.64775 -0.00000 -0.00000 0.00001 0.00001 2.64776 R34 2.64695 -0.00000 -0.00001 0.00002 0.00001 2.64696 R35 2.61628 -0.00000 0.00000 -0.00002 -0.00002 2.61626 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R37 2.64784 -0.00000 0.00000 -0.00001 -0.00001 2.64783 R38 2.05003 -0.00000 -0.00000 -0.00001 -0.00001 2.05002 R39 2.64595 -0.00000 -0.00001 -0.00001 -0.00001 2.64594 R40 2.61817 -0.00000 -0.00001 0.00001 0.00000 2.61817 R41 2.05007 -0.00000 -0.00001 0.00001 0.00000 2.05008 R42 2.04910 -0.00000 -0.00001 0.00002 0.00001 2.04911 R43 2.63421 0.00000 0.00001 -0.00001 -0.00001 2.63421 R44 2.63652 -0.00000 -0.00000 -0.00002 -0.00003 2.63649 R45 2.61992 -0.00000 -0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 -0.00000 -0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00002 -0.00002 2.61999 R48 2.62816 0.00000 -0.00000 -0.00001 -0.00001 2.62816 R49 2.04854 -0.00000 -0.00000 0.00001 0.00001 2.04855 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 A1 1.56255 0.00000 0.00000 -0.00002 -0.00001 1.56254 A2 1.86338 -0.00000 -0.00001 -0.00006 -0.00006 1.86332 A3 1.91553 0.00000 0.00000 -0.00003 -0.00003 1.91550 A4 2.10022 -0.00000 0.00000 0.00002 0.00003 2.10025 A5 2.26391 -0.00000 -0.00000 0.00002 0.00001 2.26392 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78417 -0.00000 -0.00001 -0.00001 -0.00002 1.78415 A8 1.96239 0.00000 0.00000 -0.00001 -0.00001 1.96238 A9 2.01404 0.00000 0.00001 0.00000 0.00001 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14883 -0.00000 -0.00001 0.00000 -0.00001 2.14882 A12 1.92745 -0.00000 -0.00000 0.00004 0.00004 1.92749 A13 2.14416 0.00000 0.00000 -0.00004 -0.00003 2.14413 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00001 2.21156 A15 1.95206 0.00001 0.00003 0.00002 0.00005 1.95211 A16 1.91236 -0.00000 -0.00001 -0.00003 -0.00004 1.91233 A17 1.85488 -0.00000 0.00002 -0.00003 -0.00001 1.85487 A18 1.92674 -0.00000 -0.00003 -0.00003 -0.00006 1.92668 A19 1.91590 -0.00000 0.00000 0.00003 0.00003 1.91593 A20 1.89999 0.00000 -0.00000 0.00003 0.00003 1.90002 A21 1.92006 0.00000 0.00003 0.00001 0.00003 1.92010 A22 1.92679 0.00000 0.00002 -0.00008 -0.00006 1.92674 A23 1.86846 0.00000 0.00001 0.00002 0.00003 1.86850 A24 1.91613 -0.00000 -0.00003 0.00006 0.00003 1.91616 A25 1.90545 -0.00000 -0.00001 -0.00005 -0.00006 1.90539 A26 1.92636 -0.00000 -0.00002 0.00003 0.00002 1.92638 A27 1.93708 0.00000 0.00001 0.00002 0.00003 1.93711 A28 1.92199 -0.00000 -0.00001 0.00005 0.00004 1.92202 A29 1.88711 -0.00000 -0.00001 0.00001 -0.00000 1.88711 A30 1.91511 0.00000 0.00002 -0.00006 -0.00004 1.91507 A31 1.90901 -0.00000 -0.00000 -0.00002 -0.00002 1.90899 A32 1.89275 -0.00000 -0.00000 0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 -0.00000 0.00001 0.00001 1.91515 A34 1.93201 0.00000 -0.00000 0.00001 0.00001 1.93203 A35 1.92707 0.00000 0.00000 -0.00003 -0.00002 1.92704 A36 1.90126 0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00001 1.89359 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98237 -0.00000 -0.00001 0.00001 0.00000 1.98237 A40 2.14002 0.00000 0.00001 -0.00002 -0.00001 2.14001 A41 2.16074 0.00000 -0.00000 0.00001 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00001 0.00001 1.92788 A43 2.11161 -0.00000 -0.00002 -0.00004 -0.00006 2.11155 A44 2.24338 0.00000 0.00001 0.00003 0.00004 2.24342 A45 1.98950 0.00000 0.00000 0.00000 0.00001 1.98950 A46 2.08479 -0.00000 -0.00001 0.00002 0.00001 2.08480 A47 2.20882 0.00000 0.00001 -0.00003 -0.00001 2.20881 A48 2.11808 0.00000 -0.00000 0.00001 0.00001 2.11809 A49 2.09056 -0.00000 0.00000 0.00001 0.00001 2.09057 A50 2.07455 -0.00000 -0.00000 -0.00002 -0.00002 2.07452 A51 2.10877 -0.00000 -0.00000 0.00001 0.00001 2.10879 A52 2.09634 0.00000 0.00002 -0.00000 0.00002 2.09636 A53 2.07786 -0.00000 -0.00001 -0.00001 -0.00003 2.07783 A54 2.09212 -0.00000 -0.00000 0.00001 0.00001 2.09213 A55 2.10266 0.00000 0.00001 -0.00000 0.00001 2.10267 A56 2.08835 -0.00000 -0.00001 -0.00001 -0.00001 2.08834 A57 2.09467 -0.00000 -0.00001 -0.00001 -0.00002 2.09465 A58 2.09832 -0.00000 0.00001 0.00002 0.00002 2.09834 A59 2.09019 0.00000 0.00000 -0.00001 -0.00000 2.09019 A60 2.09316 -0.00000 -0.00000 0.00000 -0.00000 2.09316 A61 2.08877 -0.00000 -0.00001 0.00001 -0.00000 2.08876 A62 2.10126 0.00000 0.00001 -0.00001 0.00001 2.10126 A63 2.10751 0.00000 0.00001 0.00000 0.00001 2.10752 A64 2.07927 -0.00000 0.00000 0.00001 0.00001 2.07928 A65 2.09639 -0.00000 -0.00001 -0.00001 -0.00002 2.09638 A66 2.09859 0.00000 -0.00001 0.00002 0.00002 2.09861 A67 2.13779 -0.00000 0.00000 -0.00002 -0.00001 2.13777 A68 2.04630 0.00000 -0.00000 -0.00001 -0.00001 2.04630 A69 2.09382 -0.00000 -0.00000 0.00000 0.00000 2.09383 A70 2.08494 0.00000 -0.00000 -0.00000 -0.00001 2.08494 A71 2.10435 0.00000 0.00000 -0.00000 0.00000 2.10435 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07585 0.00000 0.00000 0.00000 0.00001 2.07586 A74 2.13375 0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 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3.14117 D119 -3.13982 -0.00000 -0.00000 0.00008 0.00008 -3.13974 D120 0.00184 0.00000 0.00000 0.00000 0.00001 0.00184 D121 3.13379 0.00000 0.00001 -0.00004 -0.00003 3.13376 D122 0.00103 0.00000 0.00001 -0.00005 -0.00004 0.00098 D123 -0.00786 0.00000 0.00000 0.00004 0.00004 -0.00782 D124 -3.14063 0.00000 0.00000 0.00002 0.00003 -3.14060 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002996 0.000006 NO RMS Displacement 0.000641 0.000004 NO Predicted change in Energy=-2.215088D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989907 7.931877 6.654951 2 9 0 -2.048431 10.786301 2.832127 3 9 0 2.369562 9.510686 -0.033280 4 8 0 1.063101 8.401279 4.432214 5 7 0 1.116632 11.122445 5.114805 6 7 0 2.082892 10.826287 6.006634 7 7 0 2.796838 12.409016 4.554150 8 7 0 -0.504125 7.371572 6.474165 9 7 0 3.790346 4.336446 11.993165 10 6 0 3.064590 11.624982 5.629577 11 6 0 1.562736 12.058945 4.254054 12 6 0 -0.124108 10.393145 5.118338 13 6 0 -0.076240 9.167619 4.167927 14 6 0 -1.366671 8.305682 4.350771 15 6 0 -1.345972 7.084235 3.426988 16 6 0 -1.491451 7.859065 5.778539 17 6 0 -2.204707 7.261454 8.025077 18 6 0 -0.880044 7.033595 7.754529 19 6 0 3.001865 4.798722 11.276163 20 6 0 0.115641 6.469296 8.673897 21 6 0 -0.120024 6.404427 10.053548 22 6 0 0.820458 5.856115 10.908876 23 6 0 2.028291 5.365192 10.395630 24 6 0 2.278402 5.435383 9.019767 25 6 0 1.329244 5.982542 8.171672 26 6 0 0.036581 9.653962 2.730932 27 6 0 1.163696 9.344340 1.971407 28 6 0 1.277921 9.822382 0.675055 29 6 0 0.301293 10.613126 0.089284 30 6 0 -0.827823 10.930223 0.836786 31 6 0 -0.939403 10.449760 2.130376 32 1 0 4.008848 11.646623 6.156061 33 1 0 0.960052 12.445387 3.443474 34 1 0 0.944152 8.018069 5.319374 35 1 0 -2.230715 8.930640 4.106813 36 1 0 -2.752119 7.051881 8.932658 37 1 0 -1.039649 6.805030 10.468361 38 1 0 0.633620 5.812037 11.976579 39 1 0 3.215637 5.058424 8.624294 40 1 0 1.517503 6.033340 7.105004 41 1 0 1.949412 8.739783 2.406612 42 1 0 0.429797 10.969598 -0.926377 43 1 0 -1.624425 11.544913 0.432403 44 1 0 -0.941503 11.060633 4.837619 45 1 0 -0.279091 10.057984 6.145693 46 1 0 -0.450387 6.490234 3.621220 47 1 0 -2.228195 6.460147 3.591860 48 1 0 -1.333482 7.398187 2.380194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862931 0.000000 3 F 8.714871 5.418156 0.000000 4 O 4.646264 4.234412 4.783122 0.000000 5 N 5.423600 3.916789 5.538085 2.805984 0.000000 6 N 5.876326 5.210271 6.188178 3.065850 1.347860 7 N 7.612132 5.392142 5.443106 4.368372 2.189221 8 N 2.554552 5.225868 7.428373 2.772374 4.306247 9 N 9.348555 12.633945 13.169160 9.007148 10.025486 10 C 7.165706 5.888302 6.084511 3.978932 2.076553 11 C 6.597238 4.084363 5.052310 3.695930 1.347937 12 C 4.078212 3.014026 5.791053 2.418215 1.439211 13 C 4.025146 2.879936 4.873375 1.398293 2.478077 14 C 2.843214 2.987399 5.884843 2.433016 3.832062 15 C 3.720318 3.814788 5.627283 2.923819 5.021981 16 C 1.737460 4.190500 7.170252 2.938082 4.229928 17 C 1.715590 6.278192 9.535203 4.988631 5.865853 18 C 2.543129 6.299046 8.794651 4.084624 5.260566 19 C 8.189847 11.517740 12.268085 7.973510 9.028062 20 C 3.982425 7.579315 9.494479 4.756271 5.943140 21 C 4.703168 8.664208 10.843937 6.081661 6.941195 22 C 6.076475 9.887929 11.639862 6.963037 7.835382 23 C 6.764825 10.159462 11.227811 6.761046 7.865379 24 C 6.291257 9.254226 9.928447 5.596350 6.995792 25 C 4.975481 7.936972 8.991735 4.461464 5.983999 26 C 5.246249 2.374807 3.619972 2.348898 3.000968 27 C 6.417402 3.624618 2.345326 2.637244 3.611762 28 C 7.586008 4.080039 1.338123 4.022676 4.628991 29 C 7.818508 3.615851 2.346942 4.932916 5.116644 30 C 6.893165 2.343497 3.604910 4.785212 4.703116 31 C 5.569208 1.354864 4.063560 3.674882 3.686001 32 H 7.939194 6.962710 6.749625 4.709707 3.118315 33 H 6.803494 3.489596 4.763088 4.164497 2.137298 34 H 4.155480 4.775465 5.736777 0.973680 3.115887 35 H 2.840230 2.258656 6.216057 3.351915 4.126111 36 H 2.453342 7.187319 10.614395 6.052336 6.790635 37 H 4.428927 8.670654 11.367839 6.588220 7.207648 38 H 6.778156 10.749777 12.685827 7.987870 8.690091 39 H 7.116446 9.698875 9.772004 5.777683 7.314005 40 H 4.911592 7.318743 7.985802 3.599641 5.479103 41 H 6.564903 4.511324 2.593047 2.236782 3.702014 42 H 8.854302 4.505726 2.586259 5.975938 6.082022 43 H 7.323843 2.552244 4.506315 5.753584 5.442129 44 H 4.157856 2.307065 6.090250 3.354841 2.077637 45 H 3.482556 3.826320 6.744969 2.735354 2.035645 46 H 4.210821 4.651087 5.516395 2.569134 5.113094 47 H 3.482630 4.396034 6.602030 3.912393 5.936687 48 H 4.615421 3.492093 4.898984 3.310678 5.229842 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.341232 6.321286 0.000000 9 N 8.992885 11.022359 7.623243 0.000000 10 C 1.320537 1.357551 5.616098 9.702821 0.000000 11 C 2.204891 1.317428 5.583214 11.157647 2.082296 12 C 2.418167 3.593602 3.333554 9.963423 3.456384 13 C 3.285403 4.348609 2.954252 9.976225 4.247337 14 C 4.582010 5.849233 2.474944 10.037721 5.682357 15 C 5.693385 6.840078 3.174360 10.359127 6.702451 16 C 4.651060 6.371076 1.302442 8.884132 5.912853 17 C 5.930063 7.972464 2.304220 7.761576 7.248744 18 C 5.120414 7.256517 1.376545 6.859533 6.415325 19 C 8.058783 10.155987 6.478481 1.161677 8.859215 20 C 5.474279 7.709825 2.457037 5.391665 6.674225 21 C 6.386172 8.649078 3.727584 4.830079 7.547681 22 C 7.094246 9.339654 4.870092 3.507893 8.135537 23 C 7.006413 9.183083 5.081002 2.591385 7.935625 24 C 6.178918 8.297112 4.239266 3.512084 7.100888 25 C 5.358846 7.519299 2.858702 4.834301 6.427348 26 C 4.036330 4.305052 4.417405 11.320587 4.632053 27 C 4.395923 4.327812 5.191173 11.507125 4.711363 28 C 5.484663 4.903587 6.543075 12.826043 5.566762 29 C 6.183410 5.421070 7.205767 13.902251 6.273318 30 C 5.933834 5.398499 6.674490 13.757550 6.213246 31 C 4.929646 4.865477 5.341649 12.530672 5.445872 32 H 2.098711 2.148565 6.224482 9.357254 1.081331 33 H 3.232962 2.146790 6.088719 12.118692 3.143436 34 H 3.107272 4.826845 1.961889 8.136010 4.195510 35 H 5.080354 6.129885 3.319060 10.934091 6.133396 36 H 6.795961 8.869112 3.346620 7.716485 8.102944 37 H 6.769622 9.005620 4.069565 5.634517 7.968096 38 H 7.929901 10.163272 5.831224 3.484619 8.943399 39 H 6.434554 8.412649 4.879583 3.492970 7.218783 40 H 4.949587 6.985184 2.505155 5.651494 5.986386 41 H 4.163108 4.335126 4.943362 10.708894 4.467158 42 H 7.128808 6.140927 8.281669 14.906595 7.095929 43 H 6.732954 6.105984 7.427970 14.660593 7.000278 44 H 3.250920 3.984179 4.059403 10.899859 4.122435 45 H 2.487688 4.185893 2.715758 9.137245 3.728547 46 H 5.559591 6.815190 2.986459 9.628711 6.538670 47 H 6.593920 7.846401 3.480057 10.550586 7.670814 48 H 6.047689 6.847922 4.177217 11.315348 6.911391 11 12 13 14 15 11 C 0.000000 12 C 2.523355 0.000000 13 C 3.324670 1.551608 0.000000 14 C 4.762118 2.547670 1.562556 0.000000 15 C 5.821715 3.911841 2.549843 1.531580 0.000000 16 C 5.412126 2.954158 2.511814 1.501186 2.480186 17 C 7.171482 4.752421 4.800150 3.910657 4.680946 18 C 6.593531 4.336764 4.250162 3.666139 4.352846 19 C 10.202546 8.887524 8.893200 8.907521 9.259417 20 C 7.271401 5.300572 5.255618 4.925340 5.481288 21 C 8.272810 6.345564 6.502129 6.139263 6.773211 22 C 9.127581 7.416682 7.563764 7.334347 7.885452 23 C 9.096264 7.600193 7.594194 7.530774 7.931124 24 C 8.191201 6.750748 6.558526 6.582149 6.865419 25 C 7.233597 5.557742 5.305664 5.221515 5.557205 26 C 3.230015 2.504381 1.521254 2.531967 2.999907 27 C 3.569145 3.558316 2.528512 3.625320 3.677666 28 C 4.229961 4.694062 3.802975 4.775472 4.685659 29 C 4.585515 5.051806 4.343656 5.125103 5.129017 30 C 4.320475 4.372111 3.842935 4.418899 4.665753 31 C 3.655158 3.097713 2.557450 3.116053 3.629499 32 H 3.125877 4.441780 5.175527 6.581578 7.545683 33 H 1.081483 2.862215 3.513189 4.834665 5.836092 34 H 4.224480 2.612007 1.920546 2.522066 3.114136 35 H 4.919170 2.756790 2.168330 1.093920 2.157347 36 H 8.098024 5.711350 5.859978 4.948249 5.682491 37 H 8.543632 6.506576 6.797460 6.307441 7.053562 38 H 9.976197 8.282280 8.528709 8.268759 8.867513 39 H 8.416553 7.204503 6.897908 7.057281 7.205842 40 H 6.666174 5.064546 4.581500 4.589966 4.778250 41 H 3.818297 3.792960 2.718186 3.868411 3.826429 42 H 5.413603 6.097352 5.427259 6.178353 6.099278 43 H 5.002723 5.053267 4.690687 5.090449 5.379845 44 H 2.758330 1.092006 2.186474 2.829761 4.238540 45 H 3.312774 1.091700 2.178406 2.734069 4.168066 46 H 5.955140 4.192915 2.758127 2.160480 1.092079 47 H 6.793835 4.714423 3.506161 2.173515 1.093154 48 H 5.798456 4.234358 2.812034 2.169752 1.092931 16 17 18 19 20 16 C 0.000000 17 C 2.431626 0.000000 18 C 2.227051 1.371076 0.000000 19 C 7.731717 6.613850 5.697875 0.000000 20 C 3.591280 2.536237 1.468012 4.230000 0.000000 21 C 4.719373 3.032341 2.501793 3.717428 1.401136 22 C 5.973030 4.409411 3.772012 2.451839 2.422373 23 C 6.318663 5.208993 4.268184 1.429711 2.800293 24 C 5.530965 4.941883 3.759107 2.453581 2.422011 25 C 4.147860 3.761106 2.481869 3.719806 1.400711 26 C 3.852849 6.226993 5.739604 10.265829 6.742935 27 C 4.873408 7.234050 6.554458 10.517604 7.368017 28 C 6.129403 8.527008 7.909052 11.857176 8.750745 29 C 6.570115 8.971652 8.541931 12.893667 9.534221 30 C 5.856051 8.187014 7.939874 12.698126 9.066989 31 C 4.508387 6.820101 6.580639 11.450469 7.731421 32 H 6.688902 7.831423 6.909153 8.609483 6.949911 33 H 5.700592 7.607887 7.159514 11.135147 7.986489 34 H 2.483602 4.220025 3.197947 7.076843 3.786548 35 H 2.118833 4.259067 4.327693 9.790415 5.694019 36 H 3.491317 1.080409 2.212009 6.608863 2.937756 37 H 4.827996 2.745054 2.728113 4.583846 2.160443 38 H 6.864542 5.076542 4.648558 2.669452 3.407052 39 H 6.172404 5.881541 4.629513 2.673117 3.406316 40 H 3.761194 4.026121 2.677802 4.596323 2.148651 41 H 4.897458 7.142080 6.286264 9.762610 6.913514 42 H 7.636918 10.040890 9.621120 13.913922 10.607388 43 H 6.494947 8.736902 8.632475 13.583107 9.834223 44 H 3.381983 5.117551 4.972844 9.809002 6.075767 45 H 2.537688 3.880806 3.477992 8.046504 4.407528 46 H 2.758902 4.802747 4.190953 8.566061 5.084325 47 H 2.698394 4.505114 4.412954 9.442583 5.596494 48 H 3.433091 5.713356 5.405739 10.231848 6.524836 21 22 23 24 25 21 C 0.000000 22 C 1.384464 0.000000 23 C 2.410868 1.401173 0.000000 24 C 2.785713 2.423086 1.400172 0.000000 25 C 2.412430 2.786958 2.411592 1.385478 0.000000 26 C 8.012784 9.050794 9.006001 7.897570 6.689690 27 C 8.695518 9.600202 9.356745 8.136455 7.054954 28 C 10.079325 10.985064 10.720036 9.480555 8.422961 29 C 10.824842 11.830565 11.693763 10.510543 9.371445 30 C 10.292352 11.397824 11.423592 10.334557 9.106758 31 C 8.933798 10.062840 10.147633 9.108345 7.848570 32 H 7.727782 8.141564 7.832811 7.055122 6.582156 33 H 9.019581 9.958425 9.980118 9.053907 8.016266 34 H 5.113581 5.994320 5.829364 4.705677 3.525233 35 H 6.797090 8.064145 8.390517 7.529015 6.155296 36 H 2.933174 4.254245 5.276128 5.284580 4.287203 37 H 1.085478 2.134125 3.389790 3.870893 3.400429 38 H 2.148710 1.084823 2.155036 3.404396 3.871729 39 H 3.870545 3.404777 2.154420 1.084853 2.148799 40 H 3.393098 3.871269 3.396402 2.145422 1.084344 41 H 8.259060 9.048678 8.672859 7.400075 6.420506 42 H 11.903858 12.898587 12.733907 11.531290 10.414136 43 H 11.011551 12.169485 12.279950 11.238382 9.977997 44 H 7.039957 8.188509 8.494069 7.713727 6.485307 45 H 5.352113 6.446133 6.738566 6.014109 4.827065 46 H 6.441377 7.424761 7.300834 6.140301 4.912377 47 H 6.797124 7.949708 8.099869 7.128936 5.818776 48 H 7.832011 8.930614 8.926466 7.809112 6.529577 26 27 28 29 30 26 C 0.000000 27 C 1.393963 0.000000 28 C 2.407471 1.386398 0.000000 29 C 2.822830 2.428157 1.386437 0.000000 30 C 2.442094 2.787210 2.384875 1.390760 0.000000 31 C 1.395172 2.381229 2.725452 2.394174 1.384438 32 H 5.610804 5.559382 6.389620 7.184697 7.225047 33 H 3.025322 3.438742 3.826923 3.878368 3.505288 34 H 3.193723 3.607781 4.993661 5.873792 5.631531 35 H 2.748976 4.031517 4.988255 5.038090 4.081606 36 H 7.280734 8.309513 9.597130 10.010547 9.180827 37 H 8.315197 9.137892 10.506398 11.136650 10.479949 38 H 10.029897 10.623635 12.009264 12.824534 12.346118 39 H 8.121396 8.175600 9.467863 10.592191 10.558071 40 H 5.868095 6.118964 7.467160 8.466046 8.292802 41 H 2.144720 1.082701 2.149700 3.405249 3.869808 42 H 3.906588 3.402532 2.144762 1.084045 2.166081 43 H 3.408500 3.871005 3.383727 2.166644 1.084409 44 H 2.715420 3.948759 4.877094 4.928640 4.004572 45 H 3.453039 4.473878 5.692773 6.109428 5.407994 46 H 3.322488 3.670568 4.771808 5.480678 5.254430 47 H 4.008848 4.738076 5.666148 5.992794 5.434432 48 H 2.662443 3.192259 3.950145 4.272773 3.887554 31 32 33 34 35 31 C 0.000000 32 H 6.490286 0.000000 33 H 3.051996 4.158282 0.000000 34 H 4.430644 4.822739 4.808368 0.000000 35 H 2.807403 7.106907 4.793168 3.518931 0.000000 36 H 7.816813 8.633181 8.544078 5.258494 5.204842 37 H 9.100335 8.217316 9.228298 5.649690 6.812207 38 H 10.996844 8.905784 10.813037 7.020070 8.936628 39 H 9.407540 7.079952 9.300310 4.984138 8.066253 40 H 7.091408 6.214196 7.404856 2.730632 5.606481 41 H 3.368319 5.171979 3.973086 3.164743 4.516698 42 H 3.389496 7.964227 4.642706 6.927157 6.047204 43 H 2.133478 8.031462 4.069020 6.551237 4.550088 44 H 2.775308 5.156322 2.734428 3.611783 2.594805 45 H 4.088064 4.572779 3.812762 2.518011 3.039205 46 H 4.259061 7.273139 6.122482 2.676331 3.059567 47 H 4.440037 8.507371 6.783070 3.933855 2.523592 48 H 3.087038 7.800440 5.644917 3.769702 2.476822 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.718675 2.461825 0.000000 39 H 6.299449 4.955670 4.297972 0.000000 40 H 4.754726 4.294963 4.956054 2.478378 0.000000 41 H 8.218435 8.813033 10.093922 7.335891 5.439325 42 H 11.075815 12.220596 13.897060 11.572303 9.489617 43 H 9.680567 11.114357 13.085589 11.515546 9.207212 44 H 6.009806 7.058686 8.999640 8.224793 6.038329 45 H 4.787452 5.463115 7.270512 6.584237 4.510630 46 H 5.815909 6.879656 8.452635 6.365575 4.027169 47 H 5.398960 6.986977 8.883329 7.544900 5.153115 48 H 6.713214 8.115210 9.923506 8.072035 5.684606 41 42 43 44 45 41 H 0.000000 42 H 4.288371 0.000000 43 H 4.953642 2.529249 0.000000 44 H 4.433229 5.925572 4.484065 0.000000 45 H 4.548032 7.165733 6.054962 1.776274 0.000000 46 H 3.506391 6.443607 6.090707 4.754931 4.373916 47 H 4.904483 6.914806 6.016773 4.936796 4.823432 48 H 3.546543 5.176634 4.590629 4.427877 4.729190 46 47 48 46 H 0.000000 47 H 1.778306 0.000000 48 H 1.773241 1.774420 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340580 0.0735396 0.0657669 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5056746929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4682590184 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000569 -0.000220 0.000203 Rot= 1.000000 0.000007 0.000007 -0.000013 Ang= 0.00 deg. B after Tr= 0.000586 -0.000230 0.000219 Rot= 1.000000 0.000008 0.000008 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755051 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013098 0.000013677 -0.000004196 2 9 0.000000939 0.000004807 -0.000000585 3 9 0.000005674 -0.000001738 -0.000003945 4 8 0.000013165 0.000003455 -0.000001377 5 7 0.000007736 -0.000001808 0.000014659 6 7 -0.000002627 -0.000006293 -0.000006090 7 7 0.000010041 0.000004195 0.000003108 8 7 0.000003332 0.000004132 0.000019258 9 7 0.000006960 -0.000006581 0.000002976 10 6 -0.000002674 -0.000004885 0.000010101 11 6 -0.000021490 -0.000000605 -0.000022422 12 6 0.000000357 0.000009462 -0.000005269 13 6 -0.000002880 -0.000010041 0.000000360 14 6 -0.000006485 -0.000001503 -0.000003641 15 6 0.000003849 0.000006161 0.000003687 16 6 -0.000014730 -0.000002615 -0.000010621 17 6 -0.000005509 -0.000007117 -0.000002509 18 6 0.000010763 -0.000006900 0.000012047 19 6 -0.000009107 0.000009534 -0.000001383 20 6 0.000004564 -0.000000700 -0.000008711 21 6 -0.000007395 0.000005907 -0.000008007 22 6 -0.000000077 -0.000001638 0.000004814 23 6 0.000005810 -0.000004476 -0.000003832 24 6 0.000000163 0.000003437 -0.000006412 25 6 -0.000002968 0.000000753 -0.000000553 26 6 -0.000002815 -0.000008200 0.000004868 27 6 0.000007049 0.000004162 0.000008325 28 6 -0.000000107 -0.000003555 0.000001889 29 6 -0.000001512 0.000005735 -0.000006663 30 6 -0.000002080 0.000008198 -0.000002742 31 6 -0.000010921 0.000000761 0.000000267 32 1 -0.000004189 0.000001848 0.000001196 33 1 0.000000047 0.000002822 0.000000646 34 1 0.000002920 -0.000000543 0.000002548 35 1 -0.000001162 -0.000001448 0.000000925 36 1 0.000002123 -0.000004305 -0.000001381 37 1 0.000000134 -0.000002256 -0.000000373 38 1 -0.000001257 0.000000197 0.000002175 39 1 -0.000003151 0.000000538 0.000001425 40 1 -0.000000908 -0.000000818 0.000007303 41 1 0.000001898 -0.000002804 0.000000881 42 1 0.000000058 -0.000001361 0.000001869 43 1 0.000001577 -0.000003295 0.000001467 44 1 0.000003150 -0.000003892 0.000002505 45 1 -0.000005517 -0.000003980 -0.000000124 46 1 0.000000608 0.000000863 -0.000000906 47 1 0.000002859 0.000002754 0.000000756 48 1 0.000000688 -0.000000042 -0.000008310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022422 RMS 0.000006052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013059 RMS 0.000004102 Search for a local minimum. Step number 218 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 DE= 1.58D-08 DEPred=-2.22D-09 R=-7.12D+00 Trust test=-7.12D+00 RLast= 2.14D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00164 0.00225 0.00262 0.00299 0.00390 Eigenvalues --- 0.00684 0.00788 0.00962 0.01206 0.01305 Eigenvalues --- 0.01474 0.01656 0.01731 0.01915 0.01932 Eigenvalues --- 0.01977 0.02034 0.02061 0.02097 0.02137 Eigenvalues --- 0.02154 0.02186 0.02196 0.02217 0.02226 Eigenvalues --- 0.02266 0.02307 0.02341 0.02515 0.02568 Eigenvalues --- 0.02779 0.03319 0.03456 0.03826 0.04446 Eigenvalues --- 0.04549 0.04746 0.05005 0.05161 0.05234 Eigenvalues --- 0.05471 0.05592 0.05917 0.06345 0.06549 Eigenvalues --- 0.06817 0.07772 0.08295 0.08892 0.10394 Eigenvalues --- 0.11319 0.11921 0.12759 0.13389 0.13938 Eigenvalues --- 0.14112 0.14464 0.14630 0.14710 0.15210 Eigenvalues --- 0.15310 0.15581 0.15865 0.16022 0.16248 Eigenvalues --- 0.17170 0.17576 0.18287 0.18727 0.19090 Eigenvalues --- 0.19885 0.20780 0.21085 0.21315 0.21865 Eigenvalues --- 0.21956 0.22117 0.22625 0.22734 0.23494 Eigenvalues --- 0.23891 0.24660 0.24797 0.25058 0.25298 Eigenvalues --- 0.26627 0.27292 0.29210 0.29326 0.30291 Eigenvalues --- 0.30650 0.31541 0.31948 0.32707 0.33354 Eigenvalues --- 0.33418 0.34080 0.34315 0.34719 0.34916 Eigenvalues --- 0.34949 0.35058 0.35196 0.35367 0.35730 Eigenvalues --- 0.35825 0.36561 0.36656 0.36761 0.36846 Eigenvalues --- 0.37229 0.37564 0.38977 0.39467 0.41016 Eigenvalues --- 0.41517 0.42682 0.43206 0.44125 0.44375 Eigenvalues --- 0.44909 0.46066 0.46104 0.46459 0.47434 Eigenvalues --- 0.47716 0.48322 0.48873 0.49631 0.49903 Eigenvalues --- 0.50346 0.51595 0.52499 0.54839 0.55009 Eigenvalues --- 0.57032 0.63222 1.22115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.60764299D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08407 0.91593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062066 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28332 -0.00001 -0.00005 -0.00000 -0.00005 3.28327 R2 3.24200 0.00001 0.00002 -0.00001 0.00001 3.24201 R3 2.56032 0.00000 -0.00001 0.00001 -0.00000 2.56032 R4 2.52869 0.00001 0.00002 -0.00000 0.00002 2.52870 R5 2.64239 0.00001 0.00003 -0.00002 0.00001 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54709 -0.00001 -0.00001 -0.00002 -0.00003 2.54706 R8 2.54723 0.00001 0.00000 0.00001 0.00001 2.54724 R9 2.71972 -0.00001 -0.00001 -0.00002 -0.00003 2.71968 R10 2.49545 -0.00001 0.00000 -0.00001 -0.00001 2.49545 R11 2.56540 0.00001 0.00001 -0.00000 0.00001 2.56541 R12 2.48958 0.00001 0.00003 0.00001 0.00003 2.48961 R13 2.46126 0.00001 0.00002 0.00001 0.00003 2.46128 R14 2.60129 -0.00000 -0.00001 -0.00000 -0.00002 2.60128 R15 2.19525 0.00001 0.00000 0.00000 0.00001 2.19526 R16 2.04342 -0.00000 0.00000 -0.00001 -0.00001 2.04341 R17 2.04371 0.00000 -0.00002 0.00001 -0.00000 2.04370 R18 2.93211 -0.00001 -0.00001 0.00000 -0.00001 2.93210 R19 2.06359 -0.00001 -0.00002 0.00000 -0.00002 2.06357 R20 2.06301 0.00000 0.00001 0.00000 0.00001 2.06302 R21 2.95280 -0.00001 -0.00002 0.00001 -0.00001 2.95279 R22 2.87475 -0.00000 -0.00001 -0.00000 -0.00001 2.87474 R23 2.89427 -0.00001 -0.00003 0.00000 -0.00003 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00001 0.00001 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00001 0.00000 -0.00001 2.06575 R28 2.06534 0.00001 0.00001 0.00001 0.00002 2.06536 R29 2.59096 0.00000 0.00002 -0.00001 0.00001 2.59096 R30 2.04168 -0.00000 0.00000 -0.00001 -0.00000 2.04168 R31 2.77414 -0.00001 -0.00003 -0.00000 -0.00003 2.77411 R32 2.70176 -0.00000 0.00001 -0.00002 -0.00000 2.70176 R33 2.64776 -0.00000 -0.00001 -0.00000 -0.00001 2.64775 R34 2.64696 -0.00001 -0.00001 -0.00001 -0.00002 2.64694 R35 2.61626 0.00001 0.00002 0.00000 0.00002 2.61628 R36 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64783 0.00001 0.00001 0.00000 0.00001 2.64784 R38 2.05002 0.00000 0.00001 -0.00000 0.00001 2.05002 R39 2.64594 0.00000 0.00001 -0.00001 0.00001 2.64595 R40 2.61817 -0.00001 -0.00000 -0.00001 -0.00001 2.61816 R41 2.05008 -0.00000 -0.00000 -0.00001 -0.00001 2.05007 R42 2.04911 -0.00001 -0.00001 -0.00001 -0.00002 2.04910 R43 2.63421 0.00000 0.00000 0.00001 0.00001 2.63422 R44 2.63649 0.00001 0.00002 0.00000 0.00002 2.63652 R45 2.61991 0.00000 0.00001 -0.00000 0.00001 2.61992 R46 2.04601 0.00000 0.00001 -0.00000 0.00001 2.04601 R47 2.61999 0.00001 0.00001 0.00000 0.00002 2.62000 R48 2.62816 0.00000 0.00001 -0.00000 0.00001 2.62816 R49 2.04855 -0.00000 -0.00000 -0.00000 -0.00001 2.04854 R50 2.61621 0.00000 0.00001 0.00000 0.00001 2.61622 R51 2.04924 -0.00000 -0.00001 -0.00000 -0.00001 2.04923 A1 1.56254 0.00000 0.00001 0.00000 0.00002 1.56256 A2 1.86332 0.00000 0.00006 -0.00000 0.00005 1.86337 A3 1.91550 0.00001 0.00003 0.00000 0.00003 1.91554 A4 2.10025 -0.00001 -0.00003 0.00000 -0.00002 2.10022 A5 2.26392 -0.00000 -0.00001 -0.00001 -0.00002 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78415 0.00000 0.00002 -0.00001 0.00001 1.78416 A8 1.96238 0.00001 0.00001 0.00000 0.00001 1.96240 A9 2.01405 0.00000 -0.00001 0.00001 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00001 -0.00001 -0.00000 2.14882 A12 1.92749 -0.00001 -0.00003 -0.00001 -0.00004 1.92745 A13 2.14413 0.00001 0.00003 0.00001 0.00004 2.14417 A14 2.21156 0.00000 0.00001 -0.00000 0.00000 2.21157 A15 1.95211 -0.00000 -0.00004 0.00003 -0.00002 1.95209 A16 1.91233 0.00000 0.00004 -0.00001 0.00003 1.91235 A17 1.85487 0.00000 0.00001 0.00002 0.00003 1.85490 A18 1.92668 0.00000 0.00005 -0.00002 0.00003 1.92671 A19 1.91593 -0.00000 -0.00003 -0.00000 -0.00003 1.91589 A20 1.90002 -0.00000 -0.00002 -0.00001 -0.00003 1.89999 A21 1.92010 -0.00000 -0.00003 0.00002 -0.00001 1.92009 A22 1.92674 0.00001 0.00005 0.00002 0.00008 1.92681 A23 1.86850 -0.00001 -0.00003 0.00001 -0.00002 1.86848 A24 1.91616 -0.00001 -0.00003 -0.00003 -0.00006 1.91610 A25 1.90539 0.00001 0.00005 -0.00001 0.00004 1.90543 A26 1.92638 -0.00000 -0.00002 -0.00002 -0.00003 1.92634 A27 1.93711 -0.00001 -0.00003 0.00001 -0.00002 1.93710 A28 1.92202 -0.00000 -0.00003 -0.00001 -0.00005 1.92198 A29 1.88711 0.00000 0.00000 -0.00001 -0.00001 1.88710 A30 1.91507 0.00001 0.00004 0.00002 0.00006 1.91513 A31 1.90899 -0.00000 0.00002 -0.00000 0.00002 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91515 -0.00000 -0.00001 -0.00000 -0.00001 1.91514 A34 1.93203 -0.00000 -0.00001 -0.00000 -0.00001 1.93201 A35 1.92704 0.00000 0.00002 0.00000 0.00003 1.92707 A36 1.90126 0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98237 -0.00001 -0.00000 -0.00001 -0.00001 1.98236 A40 2.14001 0.00000 0.00001 0.00001 0.00002 2.14003 A41 2.16074 0.00001 -0.00000 -0.00000 -0.00001 2.16074 A42 1.92788 -0.00000 -0.00001 0.00000 -0.00001 1.92787 A43 2.11155 0.00000 0.00005 -0.00001 0.00004 2.11160 A44 2.24342 -0.00000 -0.00004 0.00001 -0.00003 2.24339 A45 1.98950 -0.00000 -0.00001 0.00000 -0.00000 1.98950 A46 2.08480 -0.00000 -0.00001 -0.00001 -0.00002 2.08478 A47 2.20881 0.00001 0.00001 0.00001 0.00003 2.20883 A48 2.11809 -0.00000 -0.00001 -0.00000 -0.00001 2.11808 A49 2.09057 -0.00000 -0.00001 0.00000 -0.00001 2.09056 A50 2.07452 0.00000 0.00002 -0.00000 0.00002 2.07454 A51 2.10879 -0.00000 -0.00001 -0.00000 -0.00001 2.10877 A52 2.09636 0.00000 -0.00001 0.00001 -0.00000 2.09636 A53 2.07783 0.00000 0.00003 -0.00001 0.00001 2.07785 A54 2.09213 -0.00000 -0.00001 -0.00000 -0.00001 2.09212 A55 2.10267 0.00000 -0.00001 0.00001 0.00000 2.10267 A56 2.08834 0.00000 0.00001 -0.00000 0.00001 2.08835 A57 2.09465 0.00000 0.00002 -0.00001 0.00001 2.09466 A58 2.09834 -0.00000 -0.00002 0.00000 -0.00002 2.09832 A59 2.09019 -0.00000 0.00000 0.00000 0.00001 2.09020 A60 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08876 A62 2.10126 0.00000 -0.00001 0.00001 0.00001 2.10127 A63 2.10752 0.00000 -0.00001 0.00001 -0.00000 2.10752 A64 2.07928 -0.00000 -0.00001 0.00000 -0.00001 2.07927 A65 2.09638 -0.00000 0.00002 -0.00001 0.00001 2.09638 A66 2.09861 -0.00001 -0.00001 -0.00001 -0.00002 2.09859 A67 2.13777 0.00001 0.00001 0.00001 0.00002 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00001 2.04630 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00001 -0.00000 0.00000 2.08494 A71 2.10435 0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 -0.00000 -0.00001 0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 0.00000 2.13375 A75 2.06559 0.00000 -0.00000 0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 -0.00001 0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00001 -0.00000 0.00000 2.12332 A78 2.08118 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00001 -0.00000 0.00001 2.12376 A80 2.07825 -0.00000 -0.00001 -0.00000 -0.00001 2.07824 A81 2.08443 0.00000 0.00001 -0.00000 0.00001 2.08444 A82 2.05299 -0.00000 -0.00001 0.00000 -0.00000 2.05299 A83 2.14573 -0.00000 -0.00001 -0.00000 -0.00001 2.14572 A84 3.13953 0.00001 0.00012 -0.00002 0.00010 3.13963 A85 3.14448 0.00001 0.00009 -0.00000 0.00009 3.14457 D1 -0.00038 -0.00001 -0.00016 -0.00001 -0.00017 -0.00055 D2 3.13027 -0.00001 0.00000 -0.00001 -0.00000 3.13027 D3 0.00771 0.00001 0.00013 0.00001 0.00013 0.00785 D4 -3.10867 0.00000 0.00014 0.00001 0.00015 -3.10852 D5 1.17158 -0.00000 0.00009 0.00002 0.00011 1.17169 D6 -0.94584 0.00000 0.00011 0.00003 0.00014 -0.94570 D7 -3.04320 -0.00000 0.00012 0.00003 0.00015 -3.04305 D8 0.00968 0.00000 0.00008 -0.00002 0.00007 0.00975 D9 3.06970 0.00000 -0.00003 -0.00002 -0.00004 3.06965 D10 -0.01209 -0.00000 -0.00008 0.00002 -0.00006 -0.01215 D11 3.13148 -0.00000 0.00001 0.00001 0.00002 3.13150 D12 -3.06213 -0.00000 0.00004 0.00002 0.00006 -3.06207 D13 0.08144 0.00000 0.00014 0.00001 0.00014 0.08158 D14 -1.59785 0.00000 0.00002 -0.00002 0.00000 -1.59785 D15 2.54302 0.00000 -0.00004 0.00000 -0.00004 2.54298 D16 0.49283 -0.00000 -0.00004 0.00000 -0.00003 0.49280 D17 1.44388 0.00000 -0.00011 -0.00002 -0.00013 1.44375 D18 -0.69844 -0.00000 -0.00017 0.00000 -0.00017 -0.69861 D19 -2.74862 -0.00000 -0.00017 0.00000 -0.00017 -2.74879 D20 -0.00456 -0.00000 -0.00006 0.00001 -0.00005 -0.00461 D21 3.12971 -0.00000 -0.00005 -0.00002 -0.00007 3.12965 D22 -0.00235 0.00000 0.00001 0.00001 0.00001 -0.00233 D23 -3.13649 0.00000 -0.00000 0.00003 0.00003 -3.13646 D24 0.00850 0.00000 0.00005 -0.00002 0.00003 0.00853 D25 -3.13516 -0.00000 -0.00005 -0.00000 -0.00006 -3.13522 D26 -0.00714 0.00001 0.00014 0.00002 0.00016 -0.00698 D27 -3.13764 0.00000 -0.00002 0.00001 -0.00001 -3.13765 D28 0.01343 -0.00000 -0.00004 -0.00001 -0.00006 0.01338 D29 -3.14077 -0.00000 -0.00008 -0.00002 -0.00009 -3.14087 D30 0.88601 -0.00000 -0.00039 0.00004 -0.00034 0.88567 D31 3.00974 0.00000 -0.00036 0.00007 -0.00029 3.00945 D32 -1.15955 -0.00000 -0.00036 0.00002 -0.00034 -1.15989 D33 3.02014 -0.00000 -0.00034 0.00003 -0.00030 3.01984 D34 -1.13932 0.00000 -0.00031 0.00006 -0.00025 -1.13957 D35 0.97457 0.00000 -0.00031 0.00001 -0.00030 0.97427 D36 -1.16845 -0.00001 -0.00035 0.00001 -0.00034 -1.16879 D37 0.95528 0.00000 -0.00033 0.00004 -0.00029 0.95499 D38 3.06917 -0.00000 -0.00033 -0.00001 -0.00034 3.06883 D39 -1.01880 -0.00000 -0.00008 -0.00002 -0.00010 -1.01890 D40 1.10539 0.00000 -0.00007 0.00000 -0.00007 1.10532 D41 -3.11259 -0.00000 -0.00009 -0.00001 -0.00010 -3.11269 D42 -3.13856 -0.00000 -0.00005 -0.00004 -0.00010 -3.13866 D43 -1.01437 0.00000 -0.00005 -0.00002 -0.00007 -1.01444 D44 1.05084 -0.00000 -0.00006 -0.00004 -0.00010 1.05074 D45 1.04342 -0.00000 -0.00009 -0.00000 -0.00009 1.04332 D46 -3.11558 0.00000 -0.00009 0.00002 -0.00007 -3.11564 D47 -1.05037 -0.00000 -0.00010 0.00000 -0.00010 -1.05047 D48 -0.03825 0.00001 0.00024 0.00001 0.00025 -0.03800 D49 3.13850 0.00001 0.00016 0.00002 0.00018 3.13868 D50 2.03968 0.00001 0.00022 0.00004 0.00026 2.03994 D51 -1.06675 0.00001 0.00013 0.00005 0.00019 -1.06657 D52 -2.13585 -0.00000 0.00020 -0.00001 0.00019 -2.13566 D53 1.04090 -0.00000 0.00012 -0.00000 0.00012 1.04102 D54 0.99664 -0.00000 -0.00011 -0.00004 -0.00015 0.99649 D55 3.09566 -0.00000 -0.00013 -0.00004 -0.00016 3.09549 D56 -1.08974 -0.00000 -0.00012 -0.00004 -0.00016 -1.08990 D57 -1.13161 0.00000 -0.00008 -0.00004 -0.00011 -1.13173 D58 0.96741 0.00000 -0.00009 -0.00004 -0.00013 0.96728 D59 3.06520 0.00000 -0.00008 -0.00005 -0.00013 3.06507 D60 3.07735 -0.00000 -0.00011 -0.00005 -0.00016 3.07719 D61 -1.10682 -0.00000 -0.00012 -0.00005 -0.00017 -1.10699 D62 0.99097 -0.00000 -0.00012 -0.00005 -0.00017 0.99080 D63 2.36241 -0.00000 -0.00057 -0.00001 -0.00058 2.36183 D64 -0.79125 0.00000 -0.00039 -0.00000 -0.00039 -0.79164 D65 -1.78354 -0.00001 -0.00060 0.00000 -0.00060 -1.78413 D66 1.34599 -0.00000 -0.00042 0.00001 -0.00041 1.34558 D67 0.30067 -0.00000 -0.00055 0.00001 -0.00054 0.30013 D68 -2.85299 0.00000 -0.00037 0.00002 -0.00036 -2.85334 D69 -0.01344 -0.00000 -0.00008 0.00000 -0.00008 -0.01351 D70 -3.14135 -0.00000 -0.00004 0.00000 -0.00003 -3.14139 D71 3.10053 -0.00000 -0.00009 -0.00000 -0.00009 3.10044 D72 -0.02739 -0.00000 -0.00005 -0.00000 -0.00005 -0.02744 D73 2.87494 -0.00000 -0.00034 -0.00002 -0.00036 2.87458 D74 -0.26707 -0.00000 -0.00034 -0.00002 -0.00036 -0.26743 D75 -0.28100 -0.00000 -0.00038 -0.00003 -0.00040 -0.28140 D76 2.86018 -0.00000 -0.00039 -0.00002 -0.00041 2.85977 D77 3.12870 -0.00000 -0.00002 0.00001 -0.00001 3.12869 D78 -0.03514 0.00000 -0.00000 -0.00001 -0.00001 -0.03515 D79 -0.01248 -0.00000 -0.00001 0.00000 -0.00001 -0.01249 D80 3.10686 0.00000 0.00001 -0.00001 -0.00001 3.10686 D81 -3.13191 0.00000 0.00002 -0.00001 0.00001 -3.13190 D82 0.00364 -0.00000 -0.00000 0.00000 -0.00000 0.00364 D83 0.00928 0.00000 0.00001 -0.00000 0.00001 0.00929 D84 -3.13836 -0.00000 -0.00001 0.00001 -0.00000 -3.13836 D85 0.00647 -0.00000 0.00000 -0.00000 0.00000 0.00648 D86 3.13770 0.00000 -0.00001 -0.00000 -0.00001 3.13770 D87 -3.11310 -0.00000 -0.00001 0.00001 -0.00000 -3.11310 D88 0.01813 -0.00000 -0.00003 0.00001 -0.00001 0.01812 D89 3.14124 0.00000 0.00003 0.00001 0.00003 3.14127 D90 0.00286 0.00000 0.00001 0.00001 0.00001 0.00287 D91 0.00992 0.00000 0.00004 0.00000 0.00004 0.00996 D92 -3.12845 -0.00000 0.00002 0.00000 0.00002 -3.12843 D93 3.13881 -0.00000 -0.00003 -0.00001 -0.00004 3.13877 D94 -0.00094 0.00000 0.00002 -0.00001 0.00001 -0.00093 D95 -0.00601 -0.00000 -0.00001 -0.00001 -0.00001 -0.00603 D96 3.13743 0.00000 0.00004 -0.00001 0.00003 3.13746 D97 -0.00014 0.00000 -0.00000 0.00001 0.00000 -0.00013 D98 -3.13563 0.00000 0.00002 -0.00000 0.00002 -3.13561 D99 3.13959 -0.00000 -0.00005 0.00001 -0.00004 3.13955 D100 0.00410 -0.00000 -0.00003 0.00000 -0.00003 0.00408 D101 -3.10958 -0.00000 -0.00016 0.00001 -0.00015 -3.10974 D102 0.01956 0.00000 -0.00004 0.00002 -0.00002 0.01954 D103 -0.00135 -0.00000 -0.00008 -0.00000 -0.00009 -0.00143 D104 3.12780 0.00000 0.00004 0.00001 0.00005 3.12784 D105 -0.02529 0.00000 0.00011 -0.00002 0.00010 -0.02519 D106 3.10734 0.00000 0.00010 -0.00002 0.00008 3.10742 D107 -3.13272 0.00000 0.00003 -0.00001 0.00003 -3.13269 D108 -0.00009 0.00000 0.00002 -0.00001 0.00001 -0.00008 D109 -3.14130 0.00000 0.00009 0.00000 0.00010 -3.14120 D110 0.00196 0.00000 0.00009 0.00001 0.00010 0.00206 D111 0.01288 -0.00000 -0.00003 -0.00000 -0.00004 0.01285 D112 -3.12704 -0.00000 -0.00004 0.00000 -0.00004 -3.12708 D113 -3.14097 -0.00000 -0.00003 -0.00000 -0.00003 -3.14100 D114 -0.00160 -0.00000 0.00000 0.00000 0.00001 -0.00160 D115 -0.00104 -0.00000 -0.00002 -0.00001 -0.00003 -0.00107 D116 3.13832 -0.00000 0.00001 -0.00000 0.00001 3.13833 D117 -0.00041 -0.00000 -0.00004 -0.00000 -0.00004 -0.00046 D118 3.14117 0.00000 0.00003 0.00001 0.00003 3.14120 D119 -3.13974 -0.00000 -0.00007 -0.00001 -0.00008 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13376 -0.00000 0.00003 0.00001 0.00004 3.13380 D122 0.00098 0.00000 0.00004 0.00001 0.00005 0.00103 D123 -0.00782 -0.00000 -0.00004 -0.00000 -0.00004 -0.00786 D124 -3.14060 -0.00000 -0.00002 0.00000 -0.00002 -3.14062 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002967 0.000006 NO RMS Displacement 0.000621 0.000004 NO Predicted change in Energy=-1.803825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932655 6.655189 2 9 0 -2.048455 10.786321 2.831785 3 9 0 2.369589 9.510072 -0.033302 4 8 0 1.063261 8.401862 4.432470 5 7 0 1.116157 11.122831 5.115051 6 7 0 2.082064 10.826790 6.007277 7 7 0 2.796590 12.409264 4.554800 8 7 0 -0.504009 7.371626 6.474171 9 7 0 3.790335 4.335405 11.992563 10 6 0 3.063909 11.625420 5.630479 11 6 0 1.562589 12.059150 4.254262 12 6 0 -0.124546 10.393500 5.118206 13 6 0 -0.076254 9.167875 4.167953 14 6 0 -1.366545 8.305733 4.350764 15 6 0 -1.345546 7.084251 3.427062 16 6 0 -1.491308 7.859254 5.778577 17 6 0 -2.204454 7.262023 8.025258 18 6 0 -0.879870 7.033825 7.754589 19 6 0 3.001854 4.798000 11.275760 20 6 0 0.115776 6.469313 8.673839 21 6 0 -0.119560 6.404976 10.053565 22 6 0 0.820884 5.856433 10.908803 23 6 0 2.028328 5.364749 10.395356 24 6 0 2.278101 5.434427 9.019403 25 6 0 1.328988 5.981815 8.171419 26 6 0 0.036606 9.654007 2.730894 27 6 0 1.163763 9.344269 1.971468 28 6 0 1.277959 9.821962 0.674981 29 6 0 0.301314 10.612553 0.089012 30 6 0 -0.827805 10.929826 0.836441 31 6 0 -0.939403 10.449646 2.130139 32 1 0 4.007945 11.647171 6.157349 33 1 0 0.960218 12.445488 3.443402 34 1 0 0.944309 8.018625 5.319621 35 1 0 -2.230677 8.930537 4.106709 36 1 0 -2.751814 7.052559 8.932894 37 1 0 -1.038873 6.806166 10.468498 38 1 0 0.634319 5.812769 11.976574 39 1 0 3.215022 5.056854 8.623784 40 1 0 1.516964 6.032209 7.104691 41 1 0 1.949473 8.739799 2.406812 42 1 0 0.429799 10.968742 -0.926748 43 1 0 -1.624428 11.544379 0.431904 44 1 0 -0.941874 11.060908 4.837149 45 1 0 -0.279910 10.058409 6.145530 46 1 0 -0.449789 6.490511 3.621301 47 1 0 -2.227584 6.459933 3.592028 48 1 0 -1.333192 7.398119 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422766 3.916798 5.538738 2.805778 0.000000 6 N 5.875156 5.210237 6.189104 3.065657 1.347844 7 N 7.611276 5.392326 5.444109 4.367913 2.189211 8 N 2.554530 5.226130 7.428171 2.772411 4.306238 9 N 9.348536 12.634305 13.168794 9.007109 10.025995 10 C 7.164592 5.888382 6.085654 3.978586 2.076536 11 C 6.596569 4.084504 5.052945 3.695516 1.347943 12 C 4.077566 3.013877 5.791303 2.418210 1.439193 13 C 4.024876 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884655 2.433079 3.831969 15 C 3.720680 3.814940 5.626807 2.923917 5.021894 16 C 1.737434 4.190671 7.170053 2.938069 4.229667 17 C 1.715597 6.278310 9.534987 4.988518 5.865288 18 C 2.543125 6.299271 8.794431 4.084575 5.260347 19 C 8.189818 11.518087 12.267773 7.973493 9.028493 20 C 3.982412 7.579581 9.494218 4.756225 5.943144 21 C 4.703172 8.664348 10.843540 6.081392 6.940755 22 C 6.076482 9.888131 11.639468 6.962819 7.835158 23 C 6.764797 10.159784 11.227514 6.761022 7.865697 24 C 6.291200 9.254646 9.928278 5.596558 6.996573 25 C 4.975422 7.937386 8.991601 4.461723 5.984708 26 C 5.246045 2.374825 3.619987 2.348883 3.001180 27 C 6.417181 3.624639 2.345338 2.637188 3.612155 28 C 7.585797 4.080052 1.338132 4.022624 4.629542 29 C 7.818348 3.615856 2.346953 4.932884 5.117169 30 C 6.893052 2.343497 3.604925 4.785202 4.703482 31 C 5.569073 1.354863 4.063583 3.674889 3.686218 32 H 7.937944 6.962788 6.750967 4.709396 3.118294 33 H 6.803103 3.489845 4.763450 4.164107 2.137322 34 H 4.155319 4.775574 5.736690 0.973682 3.115683 35 H 2.840152 2.258887 6.215947 3.351961 4.126040 36 H 2.453375 7.187436 10.614180 6.052209 6.790011 37 H 4.428949 8.670656 11.367345 6.587780 7.206744 38 H 6.778183 10.749915 12.685359 7.987547 8.689617 39 H 7.116374 9.699394 9.771952 5.778085 7.315225 40 H 4.911492 7.319256 7.985827 3.600258 5.480305 41 H 6.564641 4.511351 2.593063 2.236708 3.702406 42 H 8.854140 4.505728 2.586262 5.975899 6.082611 43 H 7.323761 2.552230 4.506329 5.753574 5.442460 44 H 4.157448 2.306817 6.090334 3.354826 2.077632 45 H 3.481514 3.826031 6.745256 2.735477 2.035653 46 H 4.211274 4.651135 5.515683 2.569158 5.112911 47 H 3.483176 4.396327 6.601542 3.912428 5.936566 48 H 4.615694 3.492193 4.898579 3.310916 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321055 0.000000 9 N 8.993327 11.022480 7.623168 0.000000 10 C 1.320533 1.357555 5.615748 9.702997 0.000000 11 C 2.204910 1.317445 5.583163 11.157975 2.082320 12 C 2.418122 3.593573 3.333820 9.964115 3.456342 13 C 3.285338 4.348504 2.954341 9.976363 4.247251 14 C 4.581775 5.849127 2.474950 10.037630 5.682158 15 C 5.693208 6.839945 3.174215 10.358631 6.702280 16 C 4.650544 6.370737 1.302456 8.884081 5.912356 17 C 5.929085 7.971738 2.304212 7.761578 7.247748 18 C 5.119837 7.256056 1.376536 6.859498 6.414669 19 C 8.059109 10.156022 6.478417 1.161681 8.859273 20 C 5.473979 7.709491 2.456998 5.391649 6.673752 21 C 6.385298 8.648227 3.727502 4.830126 7.546602 22 C 7.093658 9.338970 4.870022 3.507949 8.134684 23 C 7.006570 9.183001 5.080943 2.591387 7.935521 24 C 6.179718 8.297582 4.239231 3.512034 7.101458 25 C 5.359516 7.519700 2.858689 4.834257 6.427800 26 C 4.036583 4.305297 4.417426 11.320624 4.632346 27 C 4.396464 4.328270 5.191061 11.506952 4.711960 28 C 5.485403 4.904423 6.542947 12.825833 5.567678 29 C 6.184079 5.421977 7.205721 13.902172 6.274208 30 C 5.934265 5.399182 6.674551 13.757641 6.213863 31 C 4.929878 4.865874 5.341759 12.530833 5.446222 32 H 2.098706 2.148565 6.224018 9.357297 1.081327 33 H 3.232983 2.146807 6.088809 12.119042 3.143459 34 H 3.106951 4.826345 1.961943 8.135978 4.195034 35 H 5.080125 6.129905 3.319106 10.934099 6.133263 36 H 6.794883 8.868302 3.346603 7.716490 8.101830 37 H 6.768173 9.004294 4.069456 5.634598 7.966459 38 H 7.928990 10.162278 5.831146 3.484723 8.942189 39 H 6.435981 8.413658 4.879569 3.492871 7.220026 40 H 4.950925 6.986144 2.505179 5.651430 5.987516 41 H 4.163707 4.335485 4.943165 10.708599 4.467752 42 H 7.129574 6.142000 8.281597 14.906474 7.096970 43 H 6.733335 6.106693 7.428068 14.660757 7.000875 44 H 3.250878 3.984206 4.059849 10.900741 4.122420 45 H 2.487658 4.185904 2.716069 9.138242 3.728529 46 H 5.559359 6.814839 2.986330 9.628144 6.538361 47 H 6.593628 7.846259 3.479748 10.549786 7.670557 48 H 6.047744 6.848023 4.177150 11.314931 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821609 3.911769 2.549806 1.531563 0.000000 16 C 5.411927 2.954071 2.511768 1.501186 2.480221 17 C 7.171014 4.752170 4.800032 3.910668 4.681103 18 C 6.593313 4.336870 4.250168 3.666145 4.352802 19 C 10.202804 8.888165 8.893340 8.907450 9.258990 20 C 7.271327 5.300898 5.255675 4.925311 5.481083 21 C 8.272317 6.345559 6.501993 6.139200 6.773108 22 C 9.127252 7.416861 7.563701 7.334288 7.885265 23 C 9.096425 7.600758 7.594313 7.530713 7.930752 24 C 8.191794 6.751626 6.558826 6.582099 6.864911 25 C 7.234133 5.558582 5.305980 5.221483 5.556745 26 C 3.230168 2.504412 1.521249 2.531927 2.999774 27 C 3.569424 3.558452 2.528498 3.625199 3.677372 28 C 4.230517 4.694244 3.802969 4.775325 4.685274 29 C 4.586149 5.051944 4.343663 5.125008 5.128708 30 C 4.320978 4.372154 3.842951 4.418889 4.665601 31 C 3.655457 3.097691 2.557469 3.116086 3.629442 32 H 3.125897 4.441733 5.175451 6.581345 7.545500 33 H 1.081481 2.862226 3.513117 4.834739 5.836067 34 H 4.224109 2.612097 1.920590 2.522134 3.114204 35 H 4.919233 2.756660 2.168321 1.093923 2.157348 36 H 8.097507 5.711066 5.859851 4.948265 5.682674 37 H 8.542726 6.506196 6.797145 6.307356 7.053594 38 H 9.975623 8.282281 8.528553 8.268694 8.867394 39 H 8.417565 7.205663 6.898364 7.057242 7.205209 40 H 6.667161 5.065721 4.582049 4.589950 4.777625 41 H 3.818486 3.793143 2.718168 3.868247 3.826082 42 H 5.414339 6.097513 5.427263 6.178236 6.098917 43 H 5.003247 5.053275 4.690700 5.090461 5.379730 44 H 2.758365 1.091995 2.186480 2.829825 4.238526 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954833 4.192830 2.758013 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812094 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719336 3.032382 2.501762 3.717440 1.401131 22 C 5.973001 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761051 2.481839 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265878 6.742932 27 C 4.873269 7.233879 6.554317 10.517461 7.367864 28 C 6.129254 8.526843 7.908905 11.857003 8.750580 29 C 6.570031 8.971562 8.541871 12.893614 9.534155 30 C 5.856054 8.187004 7.939918 12.698227 9.067046 31 C 4.508418 6.820097 6.580715 11.450633 7.731523 32 H 6.688316 7.830230 6.908319 8.609384 6.949238 33 H 5.700576 7.607684 7.159493 11.135447 7.986565 34 H 2.483601 4.219908 3.197895 7.076830 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491325 1.080408 2.211997 6.608839 2.937748 37 H 4.827945 2.745142 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407051 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761166 4.026020 2.677763 4.596302 2.148630 41 H 4.897258 7.141839 6.286036 9.762353 6.913260 42 H 7.636816 10.040790 9.621040 13.913832 10.607296 43 H 6.494981 8.736934 8.632564 13.583274 9.834332 44 H 3.382123 5.117585 4.973198 9.809828 6.076311 45 H 2.537405 3.880338 3.478093 8.047431 4.408007 46 H 2.758996 4.803011 4.190969 8.565581 5.084137 47 H 2.698370 4.505265 4.412777 9.441864 5.596091 48 H 3.433132 5.713487 5.405731 10.231504 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012621 9.050683 9.006035 7.897753 6.689884 27 C 8.695208 9.599923 9.356599 8.136461 7.054982 28 C 10.079022 10.984782 10.719864 9.480513 8.422939 29 C 10.824655 11.830406 11.693706 10.510593 9.371507 30 C 10.292291 11.397806 11.423679 10.334744 9.106946 31 C 8.933766 10.062860 10.147779 9.108606 7.848832 32 H 7.726410 8.140413 7.832523 7.055630 6.582518 33 H 9.019310 9.958277 9.980350 9.054479 8.016807 34 H 5.113307 5.994103 5.829344 4.705898 3.525525 35 H 6.797085 8.064157 8.390534 7.529039 6.155326 36 H 2.933262 4.254304 5.276103 5.284495 4.287107 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258639 9.048279 8.672601 7.399989 6.420449 42 H 11.903656 12.898407 12.733816 11.531296 10.414154 43 H 11.011559 12.169539 12.280099 11.238611 9.978219 44 H 7.040234 8.188947 8.494822 7.714712 6.486244 45 H 5.352198 6.446481 6.739394 6.015296 4.828188 46 H 6.441303 7.424577 7.300426 6.139723 4.911862 47 H 6.796929 7.949376 8.099228 7.128062 5.817957 48 H 7.831940 8.930474 8.926177 7.808721 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611135 5.560065 6.390663 7.185699 7.225726 33 H 3.025408 3.438834 3.827271 3.878883 3.505781 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031458 4.988178 5.038060 4.081649 36 H 7.280634 8.309340 9.596968 10.010465 9.180826 37 H 8.314889 9.137455 10.505984 11.136356 10.479773 38 H 10.029705 10.623274 12.008909 12.824311 12.346038 39 H 8.121718 8.175750 9.467942 10.592347 10.558360 40 H 5.868473 6.119188 7.467296 8.466233 8.293102 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948757 4.877119 4.928625 4.004480 45 H 3.453037 4.474034 5.692958 6.109526 5.407956 46 H 3.322215 3.670072 4.771213 5.480187 5.254128 47 H 4.008767 4.737810 5.665794 5.992553 5.434389 48 H 2.662393 3.192079 3.949810 4.272456 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490666 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822241 4.808073 0.000000 35 H 2.807474 7.106731 4.793398 3.518988 0.000000 36 H 7.816809 8.631828 8.543851 5.258361 5.204848 37 H 9.100169 8.215334 9.227692 5.649249 6.812173 38 H 10.996796 8.904212 10.812687 7.019753 8.936636 39 H 9.407916 7.081264 9.301205 4.984548 8.066289 40 H 7.091801 6.215323 7.405750 2.731347 5.606515 41 H 3.368342 5.172682 3.973068 3.164633 4.516601 42 H 3.389503 7.965414 4.643310 6.927123 6.047157 43 H 2.133472 8.032118 4.069584 6.551269 4.550153 44 H 2.775167 5.156291 2.734510 3.611918 2.594810 45 H 4.087953 4.572746 3.812815 2.518245 3.038812 46 H 4.258877 7.272831 6.122214 2.676365 3.059560 47 H 4.440082 8.507064 6.783143 3.933828 2.523646 48 H 3.086977 7.800564 5.644997 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313645 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299327 4.955672 4.297980 0.000000 40 H 4.754567 4.294941 4.956054 2.478380 0.000000 41 H 8.218189 8.812487 10.093437 7.335969 5.439501 42 H 11.075725 12.220297 13.896820 11.572404 9.489746 43 H 9.680613 11.114259 13.085591 11.515865 9.207520 44 H 6.009815 7.058635 8.999930 8.225999 6.039490 45 H 4.786945 5.462707 7.270650 6.585730 4.512098 46 H 5.816205 6.879736 8.452527 6.364829 4.026432 47 H 5.399155 6.987042 8.883127 7.543817 5.152028 48 H 6.713366 8.115238 9.923418 8.071538 5.684154 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925579 4.483950 0.000000 45 H 4.548285 7.165857 6.054862 1.776249 0.000000 46 H 3.505815 6.443056 6.090452 4.754888 4.373841 47 H 4.904114 6.914505 6.016790 4.936836 4.823156 48 H 3.546364 5.176253 4.590454 4.427820 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086813473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712659587 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000562 0.000221 -0.000204 Rot= 1.000000 -0.000007 -0.000007 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000098 -0.000000913 -0.000000627 2 9 -0.000000068 -0.000000357 -0.000000245 3 9 0.000000748 0.000000856 0.000000427 4 8 0.000000233 0.000000335 0.000000033 5 7 -0.000000461 0.000000193 0.000000287 6 7 -0.000000753 0.000000354 0.000000462 7 7 -0.000000731 0.000000734 0.000000646 8 7 0.000000077 -0.000000247 -0.000000248 9 7 -0.000000245 0.000000300 0.000000286 10 6 -0.000000635 0.000000545 0.000000758 11 6 -0.000000599 0.000000269 0.000000555 12 6 -0.000000310 -0.000000027 0.000000083 13 6 0.000000001 -0.000000013 -0.000000077 14 6 0.000000266 -0.000000196 -0.000000305 15 6 0.000000695 -0.000000248 -0.000000396 16 6 0.000000106 -0.000000479 -0.000000321 17 6 -0.000000095 -0.000000672 -0.000000567 18 6 -0.000000159 -0.000000459 -0.000000373 19 6 -0.000000199 0.000000211 0.000000236 20 6 -0.000000110 -0.000000268 -0.000000220 21 6 -0.000000329 -0.000000409 -0.000000241 22 6 -0.000000365 -0.000000308 -0.000000109 23 6 -0.000000135 -0.000000009 0.000000108 24 6 0.000000074 0.000000199 0.000000115 25 6 0.000000075 0.000000019 -0.000000067 26 6 0.000000221 0.000000121 0.000000033 27 6 0.000000441 0.000000467 0.000000240 28 6 0.000000576 0.000000510 0.000000265 29 6 0.000000530 0.000000359 0.000000084 30 6 0.000000261 0.000000107 -0.000000015 31 6 0.000000194 -0.000000050 -0.000000034 32 1 -0.000000796 0.000000777 0.000000883 33 1 -0.000000536 0.000000291 0.000000352 34 1 0.000000137 0.000000085 0.000000142 35 1 0.000000151 -0.000000528 -0.000000408 36 1 -0.000000290 -0.000000929 -0.000000645 37 1 -0.000000508 -0.000000682 -0.000000363 38 1 -0.000000550 -0.000000412 -0.000000129 39 1 0.000000231 0.000000413 0.000000256 40 1 0.000000264 0.000000160 0.000000076 41 1 0.000000473 0.000000577 0.000000294 42 1 0.000000579 0.000000474 0.000000181 43 1 0.000000197 -0.000000077 -0.000000136 44 1 -0.000000422 -0.000000241 -0.000000036 45 1 -0.000000493 -0.000000176 0.000000020 46 1 0.000000755 -0.000000046 -0.000000299 47 1 0.000000807 -0.000000437 -0.000000608 48 1 0.000000795 -0.000000173 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000929 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000026 Search for a local minimum. Step number 219 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 160 161 163 166 169 170 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 199 200 201 203 204 205 207 209 211 212 214 215 216 217 218 219 DE= -1.76D-08 DEPred=-1.80D-08 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.98D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00171 0.00231 0.00276 0.00343 0.00367 Eigenvalues --- 0.00703 0.00787 0.00875 0.01237 0.01280 Eigenvalues --- 0.01566 0.01667 0.01753 0.01778 0.01823 Eigenvalues --- 0.01943 0.02024 0.02061 0.02092 0.02132 Eigenvalues --- 0.02155 0.02168 0.02184 0.02203 0.02225 Eigenvalues --- 0.02260 0.02304 0.02325 0.02556 0.02632 Eigenvalues --- 0.02768 0.03096 0.03506 0.04023 0.04442 Eigenvalues --- 0.04662 0.04829 0.05086 0.05230 0.05387 Eigenvalues --- 0.05505 0.05564 0.05760 0.06203 0.06821 Eigenvalues --- 0.06904 0.07721 0.08254 0.08899 0.10114 Eigenvalues --- 0.10891 0.11930 0.12664 0.13144 0.13939 Eigenvalues --- 0.14216 0.14444 0.14616 0.14891 0.15180 Eigenvalues --- 0.15340 0.15631 0.15734 0.15853 0.16120 Eigenvalues --- 0.17019 0.18194 0.18609 0.18777 0.19226 Eigenvalues --- 0.19468 0.20669 0.20832 0.21226 0.21902 Eigenvalues --- 0.22060 0.22349 0.22504 0.23020 0.23314 Eigenvalues --- 0.24093 0.24430 0.24736 0.25100 0.25235 Eigenvalues --- 0.26891 0.27311 0.28176 0.29574 0.30266 Eigenvalues --- 0.30827 0.31571 0.32345 0.32832 0.33262 Eigenvalues --- 0.33680 0.33936 0.34270 0.34493 0.34540 Eigenvalues --- 0.34928 0.35028 0.35034 0.35422 0.35774 Eigenvalues --- 0.35796 0.35990 0.36569 0.36579 0.37160 Eigenvalues --- 0.37503 0.37698 0.39046 0.40427 0.41503 Eigenvalues --- 0.42109 0.42697 0.43226 0.43878 0.44162 Eigenvalues --- 0.45070 0.46129 0.46178 0.46522 0.47622 Eigenvalues --- 0.48006 0.48169 0.48920 0.50023 0.50269 Eigenvalues --- 0.51032 0.51890 0.53018 0.54950 0.55874 Eigenvalues --- 0.61467 0.62511 1.22135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.43467730D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99372 0.00628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 -0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 -0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 -0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 -0.00000 0.00000 -0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 -0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 -0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 -0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 -0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 -0.00000 -0.00000 2.07785 A54 2.09212 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.574471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932643 6.655184 2 9 0 -2.048452 10.786330 2.831789 3 9 0 2.369577 9.510056 -0.033310 4 8 0 1.063258 8.401862 4.432469 5 7 0 1.116164 11.122827 5.115054 6 7 0 2.082067 10.826782 6.007284 7 7 0 2.796606 12.409250 4.554806 8 7 0 -0.504009 7.371632 6.474171 9 7 0 3.790339 4.335421 11.992568 10 6 0 3.063918 11.625407 5.630488 11 6 0 1.562604 12.059142 4.254265 12 6 0 -0.124542 10.393503 5.118207 13 6 0 -0.076256 9.167878 4.167953 14 6 0 -1.366547 8.305738 4.350765 15 6 0 -1.345552 7.084257 3.427061 16 6 0 -1.491310 7.859256 5.778577 17 6 0 -2.204457 7.262011 8.025253 18 6 0 -0.879871 7.033823 7.754587 19 6 0 3.001859 4.798014 11.275762 20 6 0 0.115776 6.469315 8.673837 21 6 0 -0.119570 6.404958 10.053561 22 6 0 0.820876 5.856419 10.908800 23 6 0 2.028331 5.364758 10.395357 24 6 0 2.278114 5.434456 9.019406 25 6 0 1.328999 5.981840 8.171421 26 6 0 0.036604 9.654009 2.730894 27 6 0 1.163757 9.344264 1.971465 28 6 0 1.277951 9.821953 0.674976 29 6 0 0.301308 10.612547 0.089009 30 6 0 -0.827807 10.929828 0.836442 31 6 0 -0.939403 10.449651 2.130141 32 1 0 4.007952 11.647153 6.157361 33 1 0 0.960238 12.445481 3.443402 34 1 0 0.944305 8.018625 5.319620 35 1 0 -2.230679 8.930544 4.106712 36 1 0 -2.751818 7.052542 8.932887 37 1 0 -1.038892 6.806129 10.468492 38 1 0 0.634303 5.812739 11.976569 39 1 0 3.215044 5.056902 8.623791 40 1 0 1.516983 6.032249 7.104695 41 1 0 1.949465 8.739790 2.406807 42 1 0 0.429791 10.968733 -0.926752 43 1 0 -1.624429 11.544382 0.431906 44 1 0 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6.278314 9.534984 4.988518 5.865295 18 C 2.543125 6.299271 8.794429 4.084574 5.260346 19 C 8.189818 11.518084 12.267772 7.973491 9.028479 20 C 3.982411 7.579580 9.494216 4.756224 5.943138 21 C 4.703170 8.664352 10.843544 6.081396 6.940762 22 C 6.076481 9.888133 11.639472 6.962822 7.835161 23 C 6.764797 10.159781 11.227512 6.761020 7.865685 24 C 6.291201 9.254639 9.928271 5.596550 6.996547 25 C 4.975423 7.937378 8.991592 4.461714 5.984683 26 C 5.246048 2.374824 3.619987 2.348882 3.001183 27 C 6.417181 3.624638 2.345338 2.637188 3.612161 28 C 7.585796 4.080052 1.338132 4.022624 4.629551 29 C 7.818348 3.615856 2.346953 4.932884 5.117178 30 C 6.893055 2.343497 3.604925 4.785201 4.703488 31 C 5.569077 1.354863 4.063583 3.674888 3.686222 32 H 7.937949 6.962793 6.750990 4.709394 3.118294 33 H 6.803118 3.489853 4.763452 4.164099 2.137323 34 H 4.155319 4.775572 5.736691 0.973682 3.115679 35 H 2.840152 2.258888 6.215945 3.351961 4.126042 36 H 2.453374 7.187440 10.614177 6.052209 6.790019 37 H 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10.358638 6.702280 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929087 7.971743 2.304212 7.761578 7.247751 18 C 5.119832 7.256052 1.376535 6.859498 6.414663 19 C 8.059089 10.155997 6.478417 1.161681 8.859247 20 C 5.473968 7.709480 2.456998 5.391649 6.673739 21 C 6.385302 8.648231 3.727503 4.830126 7.546605 22 C 7.093657 9.338969 4.870023 3.507948 8.134681 23 C 7.006552 9.182981 5.080943 2.591387 7.935498 24 C 6.179684 8.297544 4.239231 3.512035 7.101417 25 C 5.359484 7.519666 2.858688 4.834258 6.427763 26 C 4.036588 4.305301 4.417424 11.320623 4.632352 27 C 4.396474 4.328277 5.191058 11.506951 4.711971 28 C 5.485416 4.904437 6.542944 12.825833 5.567694 29 C 6.184090 5.421992 7.205718 13.902171 6.274224 30 C 5.934273 5.399194 6.674549 13.757639 6.213874 31 C 4.929883 4.865881 5.341757 12.530831 5.446229 32 H 2.098706 2.148565 6.224006 9.357265 1.081327 33 H 3.232983 2.146807 6.088804 12.119025 3.143459 34 H 3.106948 4.826338 1.961939 8.135978 4.195029 35 H 5.080125 6.129909 3.319105 10.934099 6.133265 36 H 6.794887 8.868310 3.346602 7.716489 8.101834 37 H 6.768191 9.004314 4.069458 5.634596 7.966478 38 H 7.928998 10.162287 5.831148 3.484722 8.942197 39 H 6.435935 8.413604 4.879569 3.492872 7.219969 40 H 4.950876 6.986094 2.505178 5.651431 5.987462 41 H 4.163718 4.335491 4.943162 10.708598 4.467763 42 H 7.129588 6.142018 8.281594 14.906473 7.096988 43 H 6.733343 6.106706 7.428066 14.660755 7.000887 44 H 3.250877 3.984205 4.059850 10.900736 4.122419 45 H 2.487658 4.185904 2.716066 9.138238 3.728529 46 H 5.559357 6.814834 2.986335 9.628154 6.538358 47 H 6.593626 7.846258 3.479751 10.549793 7.670555 48 H 6.047746 6.848024 4.177153 11.314939 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511768 1.501186 2.480220 17 C 7.171022 4.752179 4.800035 3.910667 4.681098 18 C 6.593312 4.336873 4.250168 3.666145 4.352801 19 C 10.202786 8.888159 8.893338 8.907451 9.258995 20 C 7.271320 5.300897 5.255675 4.925311 5.481085 21 C 8.272323 6.345568 6.501999 6.139202 6.773107 22 C 9.127254 7.416867 7.563705 7.334290 7.885265 23 C 9.096410 7.600753 7.594312 7.530714 7.930757 24 C 8.191763 6.751612 6.558819 6.582099 6.864920 25 C 7.234105 5.558567 5.305972 5.221483 5.556752 26 C 3.230170 2.504413 1.521249 2.531926 2.999771 27 C 3.569428 3.558455 2.528498 3.625196 3.677366 28 C 4.230526 4.694247 3.802969 4.775322 4.685266 29 C 4.586160 5.051946 4.343663 5.125005 5.128701 30 C 4.320987 4.372155 3.842950 4.418887 4.665596 31 C 3.655462 3.097691 2.557468 3.116085 3.629440 32 H 3.125898 4.441733 5.175452 6.581344 7.545499 33 H 1.081481 2.862226 3.513114 4.834740 5.836065 34 H 4.224103 2.612096 1.920589 2.522132 3.114204 35 H 4.919237 2.756662 2.168321 1.093923 2.157348 36 H 8.097517 5.711076 5.859853 4.948264 5.682668 37 H 8.542748 6.506215 6.797155 6.307358 7.053591 38 H 9.975634 8.282293 8.528560 8.268696 8.867394 39 H 8.417521 7.205641 6.898353 7.057242 7.205220 40 H 6.667118 5.065696 4.582034 4.589949 4.777637 41 H 3.818489 3.793147 2.718169 3.868244 3.826074 42 H 5.414351 6.097516 5.427263 6.178233 6.098909 43 H 5.003258 5.053276 4.690699 5.090459 5.379725 44 H 2.758365 1.091994 2.186480 2.829829 4.238529 45 H 3.312803 1.091704 2.178379 2.733830 4.167885 46 H 5.954829 4.192831 2.758012 2.160460 1.092079 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234341 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536239 1.467994 4.229980 0.000000 21 C 4.719337 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852795 6.226897 5.739581 10.265875 6.742931 27 C 4.873267 7.233878 6.554315 10.517459 7.367862 28 C 6.129251 8.526842 7.908903 11.857001 8.750577 29 C 6.570029 8.971562 8.541869 12.893612 9.534153 30 C 5.856053 8.187005 7.939918 12.698224 9.067045 31 C 4.508418 6.820099 6.580715 11.450630 7.731522 32 H 6.688313 7.830231 6.908311 8.609353 6.949223 33 H 5.700578 7.607694 7.159494 11.135432 7.986560 34 H 2.483598 4.219908 3.197893 7.076828 3.786502 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211996 6.608839 2.937747 37 H 4.827946 2.745138 2.728079 4.583871 2.160437 38 H 6.864515 5.076598 4.648538 2.669479 3.407052 39 H 6.172373 5.881474 4.629477 2.673092 3.406299 40 H 3.761166 4.026022 2.677764 4.596302 2.148630 41 H 4.897255 7.141837 6.286033 9.762351 6.913258 42 H 7.636813 10.040789 9.621038 13.913830 10.607294 43 H 6.494980 8.736936 8.632564 13.583271 9.834330 44 H 3.382130 5.117599 4.973204 9.809824 6.076314 45 H 2.537406 3.880347 3.478096 8.047427 4.408007 46 H 2.758996 4.803007 4.190970 8.565589 5.084140 47 H 2.698368 4.505257 4.412775 9.441870 5.596092 48 H 3.433132 5.713483 5.405731 10.231510 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050686 9.006034 7.897746 6.689876 27 C 8.695212 9.599926 9.356597 8.136453 7.054974 28 C 10.079026 10.984786 10.719862 9.480505 8.422930 29 C 10.824659 11.830410 11.693704 10.510585 9.371499 30 C 10.292295 11.397809 11.423677 10.334736 9.106938 31 C 8.933770 10.062863 10.147777 9.108599 7.848825 32 H 7.726410 8.140407 7.832496 7.055583 6.582477 33 H 9.019319 9.958280 9.980337 9.054452 8.016783 34 H 5.113311 5.994106 5.829342 4.705890 3.525515 35 H 6.797086 8.064157 8.390533 7.529038 6.155325 36 H 2.933259 4.254302 5.276102 5.284496 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258643 9.048283 8.672599 7.399980 6.420439 42 H 11.903660 12.898411 12.733814 11.531288 10.414146 43 H 11.011563 12.169542 12.280096 11.238603 9.978212 44 H 7.040246 8.188956 8.494819 7.714700 6.486233 45 H 5.352209 6.446489 6.739391 6.015282 4.828174 46 H 6.441303 7.424580 7.300434 6.139734 4.911872 47 H 6.796925 7.949374 8.099233 7.128073 5.817968 48 H 7.831940 8.930476 8.926182 7.808729 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560078 6.390681 7.185716 7.225739 33 H 3.025406 3.438832 3.827273 3.878890 3.505788 34 H 3.193728 3.607716 4.993598 5.873769 5.631551 35 H 2.748973 4.031457 4.988177 5.038059 4.081649 36 H 7.280635 8.309339 9.596967 10.010465 9.180828 37 H 8.314898 9.137464 10.505993 11.136365 10.479782 38 H 10.029711 10.623281 12.008917 12.824318 12.346044 39 H 8.121706 8.175737 9.467929 10.592335 10.558348 40 H 5.868458 6.119171 7.467280 8.466218 8.293089 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408502 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928626 4.004479 45 H 3.453037 4.474036 5.692961 6.109528 5.407955 46 H 3.322211 3.670064 4.771203 5.480178 5.254122 47 H 4.008765 4.737803 5.665786 5.992546 5.434385 48 H 2.662392 3.192074 3.949802 4.272448 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052315 4.158301 0.000000 34 H 4.430690 4.822236 4.808066 0.000000 35 H 2.807475 7.106733 4.793404 3.518986 0.000000 36 H 7.816812 8.631830 8.543864 5.258360 5.204848 37 H 9.100178 8.215351 9.227714 5.649257 6.812175 38 H 10.996802 8.904217 10.812698 7.019759 8.936637 39 H 9.407904 7.081199 9.301165 4.984537 8.066288 40 H 7.091788 6.215265 7.405712 2.731327 5.606513 41 H 3.368342 5.172696 3.973065 3.164633 4.516600 42 H 3.389503 7.965435 4.643318 6.927122 6.047155 43 H 2.133471 8.032131 4.069594 6.551267 4.550153 44 H 2.775166 5.156290 2.734511 3.611918 2.594815 45 H 4.087952 4.572746 3.812816 2.518246 3.038810 46 H 4.258874 7.272829 6.122209 2.676366 3.059560 47 H 4.440082 8.507062 6.783143 3.933827 2.523646 48 H 3.086975 7.800567 5.644995 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718784 2.461850 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812496 10.093444 7.335955 5.439482 42 H 11.075725 12.220306 13.896827 11.572392 9.489732 43 H 9.680616 11.114268 13.085597 11.515853 9.207508 44 H 6.009831 7.058658 8.999944 8.225979 6.039470 45 H 4.786956 5.462728 7.270663 6.585710 4.512074 46 H 5.816199 6.879733 8.452528 6.364844 4.026449 47 H 5.399146 6.987031 8.883121 7.543834 5.152046 48 H 6.713361 8.115235 9.923419 8.071549 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925580 4.483949 0.000000 45 H 4.548289 7.165859 6.054861 1.776249 0.000000 46 H 3.505805 6.443046 6.090447 4.754891 4.373842 47 H 4.904106 6.914496 6.016786 4.936840 4.823155 48 H 3.546359 5.176244 4.590448 4.427823 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088077132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713923283 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 -0.000000817 -0.000000551 2 9 -0.000000144 -0.000000185 -0.000000222 3 9 0.000000664 0.000000872 0.000000495 4 8 0.000000156 0.000000365 0.000000098 5 7 -0.000000659 0.000000055 0.000000099 6 7 -0.000000499 0.000000399 0.000000634 7 7 -0.000000638 0.000000605 0.000000714 8 7 0.000000141 -0.000000305 -0.000000274 9 7 -0.000000308 0.000000399 0.000000123 10 6 -0.000000857 0.000000666 0.000000533 11 6 -0.000000410 0.000000288 0.000000772 12 6 -0.000000299 -0.000000127 -0.000000101 13 6 0.000000397 -0.000000046 -0.000000058 14 6 0.000000184 -0.000000398 -0.000000435 15 6 0.000000701 -0.000000223 -0.000000407 16 6 0.000000138 -0.000000500 -0.000000290 17 6 -0.000000286 -0.000000666 -0.000000607 18 6 0.000000018 -0.000000449 -0.000000371 19 6 -0.000000257 0.000000125 0.000000374 20 6 -0.000000098 -0.000000316 -0.000000064 21 6 -0.000000315 -0.000000426 -0.000000163 22 6 -0.000000392 -0.000000266 -0.000000117 23 6 -0.000000005 -0.000000025 0.000000081 24 6 0.000000071 0.000000153 0.000000193 25 6 0.000000161 0.000000053 -0.000000103 26 6 0.000000364 0.000000036 0.000000063 27 6 0.000000513 0.000000423 0.000000232 28 6 0.000000633 0.000000539 0.000000307 29 6 0.000000575 0.000000318 0.000000092 30 6 0.000000218 0.000000122 -0.000000140 31 6 0.000000134 -0.000000158 -0.000000156 32 1 -0.000000889 0.000000771 0.000000824 33 1 -0.000000541 0.000000309 0.000000385 34 1 0.000000196 0.000000109 0.000000117 35 1 0.000000159 -0.000000469 -0.000000416 36 1 -0.000000349 -0.000000945 -0.000000578 37 1 -0.000000480 -0.000000673 -0.000000342 38 1 -0.000000555 -0.000000371 -0.000000166 39 1 0.000000201 0.000000397 0.000000219 40 1 0.000000252 0.000000126 0.000000017 41 1 0.000000402 0.000000679 0.000000285 42 1 0.000000568 0.000000521 0.000000195 43 1 0.000000142 -0.000000005 -0.000000167 44 1 -0.000000591 -0.000000237 -0.000000085 45 1 -0.000000468 -0.000000153 0.000000182 46 1 0.000000724 0.000000016 -0.000000278 47 1 0.000000788 -0.000000431 -0.000000597 48 1 0.000000799 -0.000000155 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000945 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000067 Search for a local minimum. Step number 220 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 DE= -2.73D-12 DEPred=-2.57D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00167 0.00290 0.00316 0.00383 0.00588 Eigenvalues --- 0.00692 0.00817 0.01148 0.01250 0.01383 Eigenvalues --- 0.01610 0.01676 0.01801 0.01863 0.01933 Eigenvalues --- 0.01993 0.02027 0.02074 0.02096 0.02141 Eigenvalues --- 0.02148 0.02187 0.02197 0.02218 0.02237 Eigenvalues --- 0.02264 0.02337 0.02404 0.02512 0.02615 Eigenvalues --- 0.02820 0.03530 0.03739 0.04246 0.04486 Eigenvalues --- 0.04749 0.04833 0.05113 0.05253 0.05454 Eigenvalues --- 0.05496 0.05579 0.05809 0.06409 0.06646 Eigenvalues --- 0.06818 0.07991 0.08285 0.08893 0.10076 Eigenvalues --- 0.11100 0.12253 0.12875 0.13306 0.13755 Eigenvalues --- 0.13842 0.14542 0.14685 0.14954 0.15235 Eigenvalues --- 0.15335 0.15674 0.15850 0.15944 0.16377 Eigenvalues --- 0.17431 0.18050 0.18587 0.19099 0.19356 Eigenvalues --- 0.20620 0.20769 0.21062 0.21791 0.21916 Eigenvalues --- 0.21969 0.22345 0.22600 0.23097 0.23362 Eigenvalues --- 0.23955 0.24450 0.24796 0.25534 0.26334 Eigenvalues --- 0.27194 0.27929 0.28369 0.29182 0.30066 Eigenvalues --- 0.30999 0.31728 0.32161 0.32750 0.33026 Eigenvalues --- 0.33522 0.33967 0.34138 0.34504 0.34601 Eigenvalues --- 0.35072 0.35208 0.35289 0.35484 0.35850 Eigenvalues --- 0.35967 0.36056 0.36506 0.36823 0.36953 Eigenvalues --- 0.37338 0.37550 0.38859 0.39055 0.41263 Eigenvalues --- 0.41935 0.42431 0.43004 0.43706 0.45210 Eigenvalues --- 0.45548 0.46211 0.46383 0.46672 0.47718 Eigenvalues --- 0.47970 0.48675 0.49035 0.49589 0.50627 Eigenvalues --- 0.51855 0.53124 0.53768 0.54425 0.56164 Eigenvalues --- 0.58762 0.63582 1.21166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.08091441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67132591D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 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1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 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-0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.034508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932657 6.655190 2 9 0 -2.048455 10.786322 2.831783 3 9 0 2.369587 9.510065 -0.033303 4 8 0 1.063261 8.401866 4.432471 5 7 0 1.116157 11.122833 5.115052 6 7 0 2.082060 10.826792 6.007282 7 7 0 2.796594 12.409261 4.554804 8 7 0 -0.504009 7.371628 6.474172 9 7 0 3.790335 4.335400 11.992561 10 6 0 3.063909 11.625420 5.630485 11 6 0 1.562593 12.059149 4.254263 12 6 0 -0.124547 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366545 8.305735 4.350765 15 6 0 -1.345545 7.084252 3.427064 16 6 0 -1.491308 7.859256 5.778578 17 6 0 -2.204452 7.262025 8.025259 18 6 0 -0.879869 7.033828 7.754589 19 6 0 3.001855 4.797997 11.275758 20 6 0 0.115777 6.469314 8.673838 21 6 0 -0.119561 6.404970 10.053564 22 6 0 0.820883 5.856426 10.908801 23 6 0 2.028329 5.364747 10.395355 24 6 0 2.278105 5.434432 9.019402 25 6 0 1.328992 5.981822 8.171419 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163762 9.344268 1.971468 28 6 0 1.277957 9.821957 0.674980 29 6 0 0.301312 10.612547 0.089009 30 6 0 -0.827806 10.929823 0.836438 31 6 0 -0.939404 10.449645 2.130137 32 1 0 4.007943 11.647170 6.157359 33 1 0 0.960226 12.445486 3.443400 34 1 0 0.944308 8.018628 5.319622 35 1 0 -2.230678 8.930538 4.106710 36 1 0 -2.751813 7.052562 8.932896 37 1 0 -1.038877 6.806155 10.468498 38 1 0 0.634316 5.812756 11.976572 39 1 0 3.215028 5.056865 8.623784 40 1 0 1.516970 6.032222 7.104691 41 1 0 1.949472 8.739799 2.406813 42 1 0 0.429797 10.968733 -0.926752 43 1 0 -1.624430 11.544374 0.431900 44 1 0 -0.941873 11.060914 4.837145 45 1 0 -0.279915 10.058415 6.145529 46 1 0 -0.449788 6.490514 3.621302 47 1 0 -2.227583 6.459934 3.592030 48 1 0 -1.333193 7.398120 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422766 3.916801 5.538743 2.805775 0.000000 6 N 5.875152 5.210239 6.189112 3.065656 1.347844 7 N 7.611275 5.392331 5.444116 4.367909 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306237 9 N 9.348536 12.634308 13.168792 9.007110 10.025996 10 C 7.164589 5.888386 6.085664 3.978584 2.076536 11 C 6.596570 4.084508 5.052949 3.695512 1.347943 12 C 4.077567 3.013877 5.791304 2.418210 1.439193 13 C 4.024876 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720680 3.814940 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938069 4.229666 17 C 1.715597 6.278312 9.534985 4.988517 5.865286 18 C 2.543125 6.299273 8.794429 4.084575 5.260346 19 C 8.189818 11.518090 12.267771 7.973493 9.028494 20 C 3.982412 7.579583 9.494216 4.756225 5.943144 21 C 4.703172 8.664353 10.843540 6.081393 6.940759 22 C 6.076482 9.888135 11.639468 6.962820 7.835162 23 C 6.764797 10.159787 11.227512 6.761022 7.865698 24 C 6.291201 9.254647 9.928274 5.596556 6.996569 25 C 4.975423 7.937385 8.991596 4.461721 5.984703 26 C 5.246046 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585796 4.080052 1.338132 4.022623 4.629546 29 C 7.818348 3.615856 2.346953 4.932884 5.117175 30 C 6.893053 2.343497 3.604925 4.785202 4.703486 31 C 5.569074 1.354863 4.063583 3.674889 3.686221 32 H 7.937939 6.962792 6.750979 4.709393 3.118294 33 H 6.803106 3.489851 4.763450 4.164101 2.137322 34 H 4.155318 4.775574 5.736689 0.973682 3.115681 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187437 10.614178 6.052208 6.790009 37 H 4.428950 8.670663 11.367347 6.587783 7.206751 38 H 6.778183 10.749921 12.685360 7.987549 8.689623 39 H 7.116375 9.699392 9.771945 5.778082 7.315219 40 H 4.911493 7.319254 7.985819 3.600253 5.480295 41 H 6.564639 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082617 43 H 7.323762 2.552230 4.506329 5.753574 5.442465 44 H 4.157453 2.306816 6.090334 3.354826 2.077632 45 H 3.481512 3.826029 6.745259 2.735479 2.035654 46 H 4.211274 4.651134 5.515678 2.569159 5.112910 47 H 3.483175 4.396328 6.601538 3.912428 5.936566 48 H 4.615694 3.492193 4.898576 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340955 6.321052 0.000000 9 N 8.993327 11.022477 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702994 0.000000 11 C 2.204910 1.317445 5.583161 11.157974 2.082320 12 C 2.418122 3.593573 3.333822 9.964121 3.456342 13 C 3.285339 4.348503 2.954341 9.976365 4.247251 14 C 4.581774 5.849127 2.474950 10.037630 5.682157 15 C 5.693207 6.839944 3.174214 10.358629 6.702280 16 C 4.650541 6.370736 1.302456 8.884081 5.912353 17 C 5.929079 7.971735 2.304212 7.761578 7.247743 18 C 5.119832 7.256052 1.376535 6.859498 6.414664 19 C 8.059108 10.156018 6.478417 1.161681 8.859270 20 C 5.473975 7.709487 2.456998 5.391649 6.673747 21 C 6.385299 8.648228 3.727503 4.830126 7.546602 22 C 7.093659 9.338971 4.870022 3.507948 8.134684 23 C 7.006568 9.182997 5.080943 2.591387 7.935516 24 C 6.179712 8.297572 4.239231 3.512034 7.101448 25 C 5.359508 7.519690 2.858688 4.834257 6.427789 26 C 4.036586 4.305300 4.417426 11.320625 4.632350 27 C 4.396469 4.328273 5.191060 11.506952 4.711965 28 C 5.485410 4.904431 6.542946 12.825833 5.567687 29 C 6.184086 5.421987 7.205720 13.902173 6.274218 30 C 5.934270 5.399191 6.674551 13.757642 6.213871 31 C 4.929882 4.865879 5.341759 12.530835 5.446227 32 H 2.098706 2.148565 6.224013 9.357292 1.081327 33 H 3.232983 2.146807 6.088809 12.119042 3.143459 34 H 3.106950 4.826341 1.961942 8.135979 4.195031 35 H 5.080124 6.129907 3.319106 10.934100 6.133264 36 H 6.794877 8.868299 3.346603 7.716490 8.101824 37 H 6.768176 9.004300 4.069457 5.634597 7.966462 38 H 7.928994 10.162282 5.831147 3.484723 8.942192 39 H 6.435973 8.413645 4.879569 3.492871 7.220013 40 H 4.950912 6.986129 2.505178 5.651430 5.987501 41 H 4.163712 4.335486 4.943163 10.708598 4.467756 42 H 7.129583 6.142012 8.281596 14.906474 7.096981 43 H 6.733341 6.106703 7.428068 14.660759 7.000884 44 H 3.250878 3.984205 4.059853 10.900748 4.122419 45 H 2.487658 4.185904 2.716072 9.138250 3.728529 46 H 5.559358 6.814836 2.986330 9.628142 6.538359 47 H 6.593627 7.846259 3.479746 10.549782 7.670556 48 H 6.047745 6.848024 4.177150 11.314930 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171014 4.752171 4.800032 3.910668 4.681103 18 C 6.593312 4.336872 4.250168 3.666145 4.352801 19 C 10.202803 8.888169 8.893341 8.907450 9.258988 20 C 7.271325 5.300901 5.255676 4.925310 5.481082 21 C 8.272320 6.345565 6.501996 6.139201 6.773106 22 C 9.127256 7.416868 7.563704 7.334289 7.885263 23 C 9.096424 7.600762 7.594314 7.530713 7.930751 24 C 8.191787 6.751627 6.558825 6.582098 6.864910 25 C 7.234126 5.558581 5.305979 5.221483 5.556744 26 C 3.230170 2.504412 1.521249 2.531927 2.999773 27 C 3.569425 3.558453 2.528498 3.625198 3.677370 28 C 4.230522 4.694245 3.802969 4.775324 4.685271 29 C 4.586156 5.051945 4.343663 5.125007 5.128705 30 C 4.320985 4.372155 3.842951 4.418888 4.665599 31 C 3.655461 3.097691 2.557468 3.116086 3.629441 32 H 3.125897 4.441733 5.175451 6.581344 7.545499 33 H 1.081481 2.862225 3.513115 4.834740 5.836066 34 H 4.224106 2.612098 1.920590 2.522133 3.114204 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097506 5.711067 5.859851 4.948265 5.682673 37 H 8.542734 6.506205 6.797149 6.307357 7.053593 38 H 9.975630 8.282290 8.528557 8.268695 8.867392 39 H 8.417555 7.205662 6.898362 7.057241 7.205208 40 H 6.667149 5.065717 4.582045 4.589948 4.777625 41 H 3.818485 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097515 5.427263 6.178235 6.098913 43 H 5.003256 5.053276 4.690700 5.090461 5.379728 44 H 2.758365 1.091994 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798513 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265879 6.742932 27 C 4.873268 7.233877 6.554316 10.517461 7.367862 28 C 6.129253 8.526842 7.908903 11.857002 8.750578 29 C 6.570030 8.971562 8.541870 12.893614 9.534154 30 C 5.856054 8.187004 7.939919 12.698228 9.067047 31 C 4.508418 6.820097 6.580716 11.450635 7.731524 32 H 6.688313 7.830223 6.908312 8.609379 6.949231 33 H 5.700577 7.607686 7.159494 11.135447 7.986564 34 H 2.483600 4.219907 3.197894 7.076830 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076600 4.648538 2.669479 3.407052 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762351 6.913258 42 H 7.636815 10.040789 9.621039 13.913832 10.607295 43 H 6.494981 8.736935 8.632565 13.583276 9.834333 44 H 3.382128 5.117590 4.973203 9.809835 6.076317 45 H 2.537406 3.880338 3.478096 8.047439 4.408012 46 H 2.758996 4.803010 4.190969 8.565579 5.084136 47 H 2.698369 4.505264 4.412776 9.441861 5.596088 48 H 3.433132 5.713487 5.405730 10.231503 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050685 9.006036 7.897751 6.689882 27 C 8.695209 9.599924 9.356598 8.136458 7.054979 28 C 10.079023 10.984783 10.719863 9.480509 8.422935 29 C 10.824657 11.830408 11.693706 10.510590 9.371504 30 C 10.292294 11.397809 11.423680 10.334742 9.106944 31 C 8.933769 10.062863 10.147780 9.108605 7.848831 32 H 7.726407 8.140410 7.832516 7.055618 6.582506 33 H 9.019315 9.958281 9.980350 9.054473 8.016801 34 H 5.113308 5.994104 5.829344 4.705896 3.525522 35 H 6.797086 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254304 5.276103 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048279 8.672600 7.399985 6.420444 42 H 11.903658 12.898409 12.733816 11.531293 10.414151 43 H 11.011563 12.169543 12.280100 11.238610 9.978218 44 H 7.040244 8.188957 8.494828 7.714715 6.486245 45 H 5.352206 6.446490 6.739401 6.015300 4.828190 46 H 6.441301 7.424575 7.300425 6.139722 4.911861 47 H 6.796926 7.949372 8.099225 7.128060 5.817956 48 H 7.831938 8.930473 8.926176 7.808720 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390673 7.185710 7.225735 33 H 3.025407 3.438831 3.827271 3.878888 3.505787 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280633 8.309339 9.596967 10.010464 9.180827 37 H 8.314893 9.137458 10.505988 11.136360 10.479779 38 H 10.029708 10.623276 12.008912 12.824315 12.346042 39 H 8.121715 8.175745 9.467937 10.592343 10.558357 40 H 5.868468 6.119181 7.467289 8.466227 8.293098 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004479 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670069 4.771209 5.480183 5.254125 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192078 3.949807 4.272453 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822237 4.808069 0.000000 35 H 2.807475 7.106732 4.793402 3.518987 0.000000 36 H 7.816810 8.631820 8.543853 5.258359 5.204848 37 H 9.100174 8.215335 9.227701 5.649251 6.812176 38 H 10.996800 8.904212 10.812694 7.019755 8.936637 39 H 9.407913 7.081249 9.301195 4.984546 8.066288 40 H 7.091797 6.215306 7.405739 2.731341 5.606513 41 H 3.368342 5.172688 3.973064 3.164632 4.516601 42 H 3.389504 7.965427 4.643315 6.927122 6.047157 43 H 2.133472 8.032127 4.069592 6.551269 4.550154 44 H 2.775166 5.156291 2.734510 3.611920 2.594813 45 H 4.087953 4.572746 3.812815 2.518249 3.038810 46 H 4.258875 7.272829 6.122212 2.676365 3.059560 47 H 4.440082 8.507062 6.783144 3.933827 2.523646 48 H 3.086977 7.800566 5.644997 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812489 10.093439 7.335963 5.439493 42 H 11.075725 12.220302 13.896823 11.572399 9.489740 43 H 9.680614 11.114265 13.085596 11.515862 9.207516 44 H 6.009820 7.058648 8.999942 8.225999 6.039488 45 H 4.786945 5.462717 7.270661 6.585733 4.512097 46 H 5.816205 6.879734 8.452524 6.364828 4.026433 47 H 5.399155 6.987038 8.883122 7.543816 5.152029 48 H 6.713366 8.115237 9.923416 8.071537 5.684154 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505811 6.443052 6.090449 4.754890 4.373842 47 H 4.904111 6.914501 6.016788 4.936838 4.823156 48 H 3.546364 5.176249 4.590451 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086056373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711902547 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000832 -0.000000632 2 9 -0.000000053 -0.000000353 -0.000000263 3 9 0.000000751 0.000000848 0.000000438 4 8 0.000000195 0.000000222 0.000000155 5 7 -0.000000507 0.000000171 0.000000343 6 7 -0.000000616 0.000000402 0.000000413 7 7 -0.000000644 0.000000615 0.000000710 8 7 0.000000043 -0.000000260 -0.000000226 9 7 -0.000000176 0.000000286 0.000000345 10 6 -0.000000751 0.000000576 0.000000754 11 6 -0.000000650 0.000000337 0.000000498 12 6 -0.000000328 -0.000000093 0.000000082 13 6 0.000000076 0.000000005 -0.000000014 14 6 0.000000254 -0.000000272 -0.000000329 15 6 0.000000674 -0.000000227 -0.000000395 16 6 0.000000159 -0.000000445 -0.000000358 17 6 -0.000000151 -0.000000784 -0.000000513 18 6 -0.000000068 -0.000000425 -0.000000347 19 6 -0.000000265 0.000000220 0.000000139 20 6 -0.000000115 -0.000000288 -0.000000165 21 6 -0.000000323 -0.000000456 -0.000000228 22 6 -0.000000371 -0.000000278 -0.000000119 23 6 -0.000000161 0.000000021 0.000000088 24 6 0.000000057 0.000000179 0.000000126 25 6 0.000000088 0.000000047 0.000000014 26 6 0.000000198 0.000000131 0.000000066 27 6 0.000000442 0.000000414 0.000000163 28 6 0.000000542 0.000000588 0.000000239 29 6 0.000000472 0.000000373 0.000000171 30 6 0.000000296 0.000000047 -0.000000040 31 6 0.000000170 -0.000000019 -0.000000115 32 1 -0.000000814 0.000000782 0.000000872 33 1 -0.000000521 0.000000297 0.000000367 34 1 0.000000136 0.000000158 0.000000043 35 1 0.000000145 -0.000000468 -0.000000434 36 1 -0.000000275 -0.000000935 -0.000000669 37 1 -0.000000501 -0.000000670 -0.000000377 38 1 -0.000000546 -0.000000406 -0.000000160 39 1 0.000000210 0.000000427 0.000000264 40 1 0.000000269 0.000000151 0.000000028 41 1 0.000000508 0.000000570 0.000000312 42 1 0.000000577 0.000000476 0.000000204 43 1 0.000000222 -0.000000078 -0.000000125 44 1 -0.000000481 -0.000000227 -0.000000052 45 1 -0.000000460 -0.000000191 -0.000000014 46 1 0.000000787 -0.000000051 -0.000000283 47 1 0.000000797 -0.000000435 -0.000000603 48 1 0.000000801 -0.000000152 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000935 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000015 Search for a local minimum. Step number 221 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 123 124 125 126 127 129 130 133 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 160 161 163 166 169 170 172 173 174 176 177 178 179 180 181 182 184 185 186 187 188 191 192 193 194 195 199 200 201 203 204 205 207 211 212 214 215 216 217 218 220 221 DE= -1.09D-11 DEPred=-6.03D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00117 0.00253 0.00289 0.00325 0.00512 Eigenvalues --- 0.00547 0.00777 0.01132 0.01246 0.01343 Eigenvalues --- 0.01439 0.01584 0.01748 0.01840 0.01919 Eigenvalues --- 0.01959 0.02022 0.02054 0.02063 0.02110 Eigenvalues --- 0.02141 0.02148 0.02199 0.02213 0.02223 Eigenvalues --- 0.02274 0.02320 0.02406 0.02423 0.02515 Eigenvalues --- 0.02789 0.03096 0.03343 0.04167 0.04455 Eigenvalues --- 0.04515 0.04851 0.05163 0.05345 0.05470 Eigenvalues --- 0.05528 0.05689 0.05735 0.06151 0.06358 Eigenvalues --- 0.06912 0.07677 0.08201 0.09027 0.09524 Eigenvalues --- 0.11099 0.11430 0.12166 0.13338 0.13982 Eigenvalues --- 0.14146 0.14459 0.14665 0.14872 0.15216 Eigenvalues --- 0.15378 0.15709 0.15836 0.15951 0.16391 Eigenvalues --- 0.16832 0.17735 0.18524 0.19017 0.19153 Eigenvalues --- 0.19796 0.20290 0.21069 0.21319 0.21901 Eigenvalues --- 0.22048 0.22396 0.22462 0.22982 0.23559 Eigenvalues --- 0.23789 0.24110 0.24776 0.24904 0.25622 Eigenvalues --- 0.27114 0.27283 0.28240 0.29072 0.30558 Eigenvalues --- 0.30656 0.31083 0.32263 0.32665 0.33241 Eigenvalues --- 0.33447 0.33900 0.34193 0.34440 0.34554 Eigenvalues --- 0.34963 0.34970 0.35154 0.35673 0.35766 Eigenvalues --- 0.35863 0.36444 0.36536 0.36674 0.37030 Eigenvalues --- 0.37142 0.37865 0.38674 0.39554 0.41225 Eigenvalues --- 0.41588 0.42702 0.43199 0.43900 0.44216 Eigenvalues --- 0.45166 0.46124 0.46638 0.46848 0.47223 Eigenvalues --- 0.47968 0.48046 0.48789 0.49676 0.50399 Eigenvalues --- 0.51215 0.51398 0.53226 0.54501 0.55464 Eigenvalues --- 0.60009 0.63312 1.22722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.31853498D-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= 1.17315811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 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-3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.027874D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932653 6.655189 2 9 0 -2.048456 10.786324 2.831783 3 9 0 2.369586 9.510065 -0.033304 4 8 0 1.063260 8.401865 4.432470 5 7 0 1.116160 11.122830 5.115052 6 7 0 2.082061 10.826788 6.007284 7 7 0 2.796600 12.409254 4.554805 8 7 0 -0.504009 7.371630 6.474172 9 7 0 3.790339 4.335407 11.992560 10 6 0 3.063911 11.625414 5.630488 11 6 0 1.562599 12.059144 4.254262 12 6 0 -0.124546 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305736 4.350766 15 6 0 -1.345548 7.084254 3.427064 16 6 0 -1.491309 7.859256 5.778578 17 6 0 -2.204454 7.262022 8.025258 18 6 0 -0.879870 7.033827 7.754589 19 6 0 3.001857 4.798003 11.275759 20 6 0 0.115777 6.469315 8.673839 21 6 0 -0.119565 6.404964 10.053563 22 6 0 0.820880 5.856421 10.908801 23 6 0 2.028330 5.364751 10.395355 24 6 0 2.278108 5.434443 9.019403 25 6 0 1.328995 5.981831 8.171420 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163761 9.344267 1.971467 28 6 0 1.277956 9.821957 0.674979 29 6 0 0.301311 10.612547 0.089008 30 6 0 -0.827807 10.929823 0.836438 31 6 0 -0.939405 10.449646 2.130137 32 1 0 4.007945 11.647163 6.157362 33 1 0 0.960234 12.445481 3.443397 34 1 0 0.944308 8.018628 5.319621 35 1 0 -2.230678 8.930541 4.106711 36 1 0 -2.751815 7.052557 8.932894 37 1 0 -1.038883 6.806142 10.468496 38 1 0 0.634311 5.812746 11.976571 39 1 0 3.215034 5.056881 8.623785 40 1 0 1.516975 6.032236 7.104693 41 1 0 1.949471 8.739798 2.406812 42 1 0 0.429795 10.968734 -0.926752 43 1 0 -1.624431 11.544375 0.431900 44 1 0 -0.941871 11.060915 4.837144 45 1 0 -0.279915 10.058415 6.145529 46 1 0 -0.449791 6.490515 3.621302 47 1 0 -2.227587 6.459937 3.592031 48 1 0 -1.333196 7.398122 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862880 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422769 3.916803 5.538742 2.805774 0.000000 6 N 5.875154 5.210241 6.189114 3.065656 1.347844 7 N 7.611279 5.392335 5.444114 4.367907 2.189211 8 N 2.554530 5.226132 7.428169 2.772411 4.306235 9 N 9.348537 12.634306 13.168790 9.007108 10.025989 10 C 7.164591 5.888388 6.085666 3.978583 2.076536 11 C 6.596574 4.084511 5.052945 3.695509 1.347943 12 C 4.077570 3.013878 5.791304 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478041 14 C 2.843207 2.987579 5.884654 2.433079 3.831968 15 C 3.720678 3.814940 5.626804 2.923918 5.021893 16 C 1.737434 4.190673 7.170052 2.938069 4.229666 17 C 1.715597 6.278314 9.534986 4.988519 5.865289 18 C 2.543125 6.299274 8.794430 4.084575 5.260346 19 C 8.189818 11.518089 12.267770 7.973492 9.028488 20 C 3.982412 7.579584 9.494217 4.756225 5.943142 21 C 4.703172 8.664355 10.843543 6.081396 6.940762 22 C 6.076482 9.888137 11.639470 6.962822 7.835163 23 C 6.764797 10.159786 11.227511 6.761021 7.865693 24 C 6.291201 9.254644 9.928271 5.596553 6.996559 25 C 4.975423 7.937383 8.991594 4.461717 5.984693 26 C 5.246047 2.374825 3.619987 2.348883 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022623 4.629546 29 C 7.818349 3.615856 2.346953 4.932884 5.117176 30 C 6.893054 2.343497 3.604925 4.785202 4.703488 31 C 5.569076 1.354863 4.063583 3.674889 3.686223 32 H 7.937940 6.962795 6.750982 4.709393 3.118294 33 H 6.803111 3.489855 4.763443 4.164098 2.137322 34 H 4.155320 4.775575 5.736690 0.973682 3.115679 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187440 10.614179 6.052209 6.790012 37 H 4.428950 8.670668 11.367351 6.587788 7.206759 38 H 6.778183 10.749924 12.685363 7.987552 8.689626 39 H 7.116375 9.699388 9.771941 5.778076 7.315204 40 H 4.911493 7.319249 7.985815 3.600246 5.480281 41 H 6.564641 4.511351 2.593063 2.236708 3.702406 42 H 8.854141 4.505729 2.586262 5.975899 6.082618 43 H 7.323764 2.552230 4.506329 5.753574 5.442467 44 H 4.157458 2.306817 6.090332 3.354826 2.077632 45 H 3.481516 3.826029 6.745259 2.735479 2.035654 46 H 4.211272 4.651134 5.515679 2.569159 5.112909 47 H 3.483171 4.396327 6.601540 3.912428 5.936565 48 H 4.615692 3.492192 4.898577 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340952 6.321049 0.000000 9 N 8.993318 11.022465 7.623167 0.000000 10 C 1.320533 1.357555 5.615740 9.702982 0.000000 11 C 2.204909 1.317445 5.583158 11.157965 2.082320 12 C 2.418122 3.593573 3.333821 9.964117 3.456341 13 C 3.285339 4.348503 2.954341 9.976362 4.247251 14 C 4.581773 5.849127 2.474951 10.037629 5.682156 15 C 5.693207 6.839944 3.174215 10.358630 6.702279 16 C 4.650540 6.370735 1.302456 8.884080 5.912352 17 C 5.929080 7.971737 2.304212 7.761579 7.247744 18 C 5.119831 7.256051 1.376535 6.859498 6.414662 19 C 8.059100 10.156008 6.478417 1.161681 8.859259 20 C 5.473971 7.709484 2.456998 5.391649 6.673742 21 C 6.385301 8.648229 3.727503 4.830126 7.546603 22 C 7.093659 9.338970 4.870022 3.507949 8.134682 23 C 7.006561 9.182989 5.080943 2.591387 7.935508 24 C 6.179700 8.297558 4.239230 3.512034 7.101433 25 C 5.359497 7.519677 2.858687 4.834257 6.427776 26 C 4.036588 4.305301 4.417426 11.320623 4.632351 27 C 4.396471 4.328272 5.191060 11.506950 4.711967 28 C 5.485412 4.904430 6.542946 12.825831 5.567689 29 C 6.184089 5.421989 7.205720 13.902170 6.274222 30 C 5.934274 5.399194 6.674552 13.757640 6.213874 31 C 4.929884 4.865882 5.341759 12.530833 5.446230 32 H 2.098706 2.148565 6.224008 9.357278 1.081327 33 H 3.232983 2.146807 6.088807 12.119033 3.143459 34 H 3.106948 4.826337 1.961942 8.135977 4.195028 35 H 5.080123 6.129907 3.319106 10.934099 6.133263 36 H 6.794878 8.868302 3.346603 7.716491 8.101825 37 H 6.768183 9.004307 4.069458 5.634597 7.966469 38 H 7.928996 10.162285 5.831147 3.484724 8.942194 39 H 6.435956 8.413625 4.879568 3.492870 7.219992 40 H 4.950895 6.986111 2.505176 5.651429 5.987481 41 H 4.163713 4.335483 4.943164 10.708595 4.467756 42 H 7.129586 6.142014 8.281596 14.906472 7.096985 43 H 6.733344 6.106707 7.428068 14.660757 7.000888 44 H 3.250878 3.984206 4.059853 10.900745 4.122419 45 H 2.487657 4.185904 2.716071 9.138247 3.728529 46 H 5.559358 6.814834 2.986331 9.628144 6.538358 47 H 6.593626 7.846258 3.479748 10.549784 7.670555 48 H 6.047746 6.848024 4.177151 11.314931 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411926 2.954073 2.511769 1.501186 2.480221 17 C 7.171016 4.752174 4.800034 3.910668 4.681101 18 C 6.593311 4.336873 4.250169 3.666146 4.352801 19 C 10.202795 8.888166 8.893340 8.907450 9.258989 20 C 7.271323 5.300901 5.255676 4.925311 5.481083 21 C 8.272322 6.345569 6.501999 6.139202 6.773106 22 C 9.127256 7.416870 7.563705 7.334289 7.885263 23 C 9.096418 7.600760 7.594313 7.530713 7.930752 24 C 8.191775 6.751621 6.558822 6.582098 6.864913 25 C 7.234115 5.558576 5.305975 5.221482 5.556746 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569423 3.558453 2.528498 3.625198 3.677371 28 C 4.230520 4.694245 3.802969 4.775325 4.685271 29 C 4.586157 5.051945 4.343664 5.125007 5.128705 30 C 4.320987 4.372155 3.842951 4.418888 4.665598 31 C 3.655463 3.097692 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862226 3.513114 4.834740 5.836065 34 H 4.224102 2.612097 1.920590 2.522134 3.114204 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097510 5.711070 5.859852 4.948265 5.682671 37 H 8.542742 6.506212 6.797154 6.307359 7.053592 38 H 9.975633 8.282294 8.528560 8.268696 8.867392 39 H 8.417538 7.205653 6.898357 7.057240 7.205211 40 H 6.667132 5.065707 4.582039 4.589947 4.777629 41 H 3.818481 3.793143 2.718167 3.868247 3.826081 42 H 5.414347 6.097515 5.427263 6.178236 6.098913 43 H 5.003259 5.053277 4.690701 5.090461 5.379727 44 H 2.758366 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954829 4.192831 2.758012 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318626 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265877 6.742933 27 C 4.873269 7.233879 6.554316 10.517459 7.367863 28 C 6.129253 8.526843 7.908904 11.857001 8.750579 29 C 6.570031 8.971563 8.541871 12.893613 9.534155 30 C 5.856054 8.187006 7.939920 12.698227 9.067047 31 C 4.508419 6.820099 6.580716 11.450633 7.731525 32 H 6.688311 7.830223 6.908309 8.609366 6.949225 33 H 5.700578 7.607690 7.159494 11.135440 7.986563 34 H 2.483600 4.219908 3.197895 7.076829 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728079 4.583871 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897257 7.141838 6.286034 9.762350 6.913259 42 H 7.636816 10.040790 9.621040 13.913831 10.607296 43 H 6.494982 8.736936 8.632566 13.583274 9.834333 44 H 3.382129 5.117595 4.973205 9.809832 6.076318 45 H 2.537406 3.880341 3.478097 8.047436 4.408011 46 H 2.758995 4.803009 4.190969 8.565581 5.084137 47 H 2.698368 4.505261 4.412775 9.441863 5.596089 48 H 3.433132 5.713486 5.405730 10.231504 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050687 9.006035 7.897749 6.689879 27 C 8.695212 9.599925 9.356597 8.136455 7.054976 28 C 10.079025 10.984785 10.719863 9.480507 8.422933 29 C 10.824660 11.830410 11.693705 10.510588 9.371502 30 C 10.292297 11.397810 11.423679 10.334740 9.106942 31 C 8.933772 10.062865 10.147780 9.108603 7.848828 32 H 7.726407 8.140408 7.832506 7.055601 6.582491 33 H 9.019318 9.958282 9.980344 9.054462 8.016792 34 H 5.113311 5.994106 5.829343 4.705893 3.525519 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933260 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048281 8.672599 7.399982 6.420442 42 H 11.903660 12.898411 12.733815 11.531290 10.414149 43 H 11.011565 12.169544 12.280100 11.238607 9.978215 44 H 7.040249 8.188960 8.494827 7.714710 6.486241 45 H 5.352210 6.446493 6.739399 6.015294 4.828184 46 H 6.441301 7.424576 7.300426 6.139725 4.911864 47 H 6.796925 7.949371 8.099227 7.128064 5.817960 48 H 7.831939 8.930473 8.926177 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560074 6.390676 7.185714 7.225739 33 H 3.025405 3.438826 3.827266 3.878886 3.505788 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596968 10.010466 9.180828 37 H 8.314897 9.137463 10.505992 11.136365 10.479783 38 H 10.029711 10.623279 12.008915 12.824318 12.346045 39 H 8.121710 8.175741 9.467932 10.592338 10.558352 40 H 5.868463 6.119176 7.467285 8.466223 8.293093 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877116 4.928623 4.004478 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322213 3.670069 4.771209 5.480183 5.254125 47 H 4.008766 4.737808 5.665792 5.992550 5.434387 48 H 2.662393 3.192079 3.949808 4.272453 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430692 4.822235 4.808066 0.000000 35 H 2.807474 7.106731 4.793403 3.518987 0.000000 36 H 7.816812 8.631821 8.543858 5.258361 5.204849 37 H 9.100179 8.215341 9.227710 5.649256 6.812177 38 H 10.996803 8.904213 10.812698 7.019757 8.936638 39 H 9.407908 7.081226 9.301180 4.984540 8.066287 40 H 7.091792 6.215286 7.405725 2.731334 5.606511 41 H 3.368342 5.172689 3.973057 3.164632 4.516601 42 H 3.389504 7.965432 4.643313 6.927123 6.047157 43 H 2.133472 8.032131 4.069595 6.551269 4.550154 44 H 2.775165 5.156291 2.734512 3.611920 2.594812 45 H 4.087953 4.572745 3.812816 2.518249 3.038808 46 H 4.258875 7.272829 6.122209 2.676365 3.059560 47 H 4.440082 8.507061 6.783143 3.933828 2.523646 48 H 3.086976 7.800567 5.644995 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313640 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812493 10.093441 7.335958 5.439488 42 H 11.075726 12.220306 13.896826 11.572395 9.489736 43 H 9.680616 11.114269 13.085599 11.515858 9.207512 44 H 6.009825 7.058657 8.999947 8.225991 6.039480 45 H 4.786949 5.462725 7.270665 6.585724 4.512087 46 H 5.816203 6.879733 8.452524 6.364833 4.026438 47 H 5.399151 6.987035 8.883120 7.543821 5.152035 48 H 6.713364 8.115237 9.923417 8.071540 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483948 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443052 6.090449 4.754889 4.373842 47 H 4.904112 6.914501 6.016788 4.936838 4.823155 48 H 3.546365 5.176250 4.590450 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086525521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712371683 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000837 -0.000000682 2 9 0.000000003 -0.000000435 -0.000000260 3 9 0.000000776 0.000000839 0.000000407 4 8 0.000000174 0.000000214 0.000000179 5 7 -0.000000359 0.000000099 0.000000635 6 7 -0.000000777 0.000000495 0.000000156 7 7 -0.000000537 0.000000721 0.000000705 8 7 -0.000000085 -0.000000232 -0.000000308 9 7 -0.000000257 0.000000296 0.000000324 10 6 -0.000000624 0.000000425 0.000000996 11 6 -0.000000950 0.000000279 0.000000332 12 6 -0.000000308 0.000000073 0.000000108 13 6 -0.000000050 0.000000001 -0.000000053 14 6 0.000000221 -0.000000225 -0.000000233 15 6 0.000000680 -0.000000242 -0.000000415 16 6 0.000000219 -0.000000455 -0.000000370 17 6 -0.000000136 -0.000000759 -0.000000493 18 6 -0.000000028 -0.000000393 -0.000000439 19 6 -0.000000237 0.000000246 0.000000087 20 6 -0.000000117 -0.000000264 -0.000000205 21 6 -0.000000297 -0.000000434 -0.000000203 22 6 -0.000000278 -0.000000320 -0.000000116 23 6 -0.000000166 0.000000018 0.000000141 24 6 0.000000062 0.000000170 0.000000189 25 6 0.000000084 -0.000000029 -0.000000005 26 6 0.000000172 0.000000156 0.000000037 27 6 0.000000390 0.000000459 0.000000252 28 6 0.000000559 0.000000551 0.000000225 29 6 0.000000436 0.000000404 0.000000143 30 6 0.000000306 0.000000069 0.000000017 31 6 0.000000226 -0.000000039 -0.000000041 32 1 -0.000000784 0.000000796 0.000000875 33 1 -0.000000552 0.000000333 0.000000334 34 1 0.000000134 0.000000190 0.000000001 35 1 0.000000164 -0.000000537 -0.000000408 36 1 -0.000000316 -0.000000941 -0.000000633 37 1 -0.000000516 -0.000000652 -0.000000359 38 1 -0.000000543 -0.000000393 -0.000000176 39 1 0.000000191 0.000000421 0.000000269 40 1 0.000000270 0.000000146 0.000000044 41 1 0.000000502 0.000000560 0.000000292 42 1 0.000000594 0.000000466 0.000000187 43 1 0.000000240 -0.000000111 -0.000000118 44 1 -0.000000361 -0.000000300 -0.000000003 45 1 -0.000000445 -0.000000144 -0.000000144 46 1 0.000000769 -0.000000059 -0.000000297 47 1 0.000000793 -0.000000460 -0.000000624 48 1 0.000000792 -0.000000166 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000052 Search for a local minimum. Step number 222 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 149 150 151 152 153 154 155 157 159 160 161 162 163 164 165 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 214 215 216 217 218 220 222 Trust test= 0.00D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00053 0.00154 0.00255 0.00330 Eigenvalues --- 0.00471 0.00672 0.00694 0.00968 0.01121 Eigenvalues --- 0.01274 0.01553 0.01676 0.01703 0.01775 Eigenvalues --- 0.01837 0.01965 0.02044 0.02054 0.02113 Eigenvalues --- 0.02124 0.02149 0.02161 0.02191 0.02204 Eigenvalues --- 0.02251 0.02276 0.02343 0.02436 0.02525 Eigenvalues --- 0.02745 0.03079 0.03173 0.03798 0.04087 Eigenvalues --- 0.04347 0.04684 0.04834 0.05038 0.05203 Eigenvalues --- 0.05331 0.05481 0.05736 0.05856 0.06257 Eigenvalues --- 0.06950 0.07554 0.08073 0.08632 0.09182 Eigenvalues --- 0.10413 0.11533 0.12180 0.12403 0.12770 Eigenvalues --- 0.13350 0.13980 0.14143 0.14689 0.14721 Eigenvalues --- 0.15330 0.15500 0.15541 0.15796 0.15922 Eigenvalues --- 0.16698 0.17549 0.17891 0.18207 0.18798 Eigenvalues --- 0.19093 0.19934 0.20246 0.21328 0.21389 Eigenvalues --- 0.21778 0.22221 0.22269 0.22788 0.23259 Eigenvalues --- 0.23557 0.23945 0.24384 0.24866 0.25773 Eigenvalues --- 0.26431 0.27448 0.27894 0.28323 0.29264 Eigenvalues --- 0.29927 0.30558 0.31948 0.32211 0.32803 Eigenvalues --- 0.33319 0.33702 0.33818 0.34224 0.34518 Eigenvalues --- 0.34801 0.34899 0.35079 0.35350 0.35564 Eigenvalues --- 0.35729 0.35815 0.36238 0.36823 0.36983 Eigenvalues --- 0.37407 0.37907 0.38339 0.38720 0.39842 Eigenvalues --- 0.40610 0.41703 0.42802 0.43431 0.44926 Eigenvalues --- 0.45275 0.45464 0.45828 0.46412 0.46918 Eigenvalues --- 0.46969 0.48147 0.48542 0.49414 0.49622 Eigenvalues --- 0.50889 0.52754 0.53004 0.53690 0.56358 Eigenvalues --- 0.61082 0.81352 1.20560 Eigenvalue 1 is 3.28D-07 Eigenvector: D73 D68 D75 D74 D64 1 -0.27684 0.26327 -0.25242 -0.23137 0.21856 D66 D76 D67 D7 D33 1 0.21486 -0.20695 0.19478 -0.17765 -0.15660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.74031318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27530 0.72470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 0.00000 -0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 -0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 -0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 -0.00000 0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 -0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 -0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 -0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 -0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 0.00000 2.07358 A73 2.07586 0.00000 -0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 -0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 -0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 -0.00000 0.00000 3.13027 D3 0.00785 -0.00000 -0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 0.00000 0.00000 0.00000 0.00000 -0.94569 D7 -3.04305 0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 0.00000 -0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 -0.00000 -0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 0.00000 0.00000 0.00000 0.00000 3.13150 D12 -3.06207 -0.00000 0.00000 0.00000 0.00000 -3.06207 D13 0.08158 -0.00000 0.00000 0.00000 0.00000 0.08158 D14 -1.59786 0.00000 0.00000 -0.00000 0.00000 -1.59786 D15 2.54297 -0.00000 0.00000 -0.00000 0.00000 2.54297 D16 0.49279 0.00000 0.00000 -0.00000 0.00000 0.49279 D17 1.44374 0.00000 0.00000 -0.00000 -0.00000 1.44374 D18 -0.69861 -0.00000 0.00000 -0.00000 -0.00000 -0.69861 D19 -2.74879 0.00000 0.00000 -0.00000 -0.00000 -2.74879 D20 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 -0.00000 -0.00000 -0.00000 -0.00000 3.12964 D22 -0.00233 0.00000 -0.00000 0.00000 0.00000 -0.00233 D23 -3.13646 0.00000 -0.00000 0.00000 0.00000 -3.13645 D24 0.00853 0.00000 0.00000 -0.00000 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-0.00159 D115 -0.00107 -0.00000 -0.00000 0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.854509D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932654 6.655190 2 9 0 -2.048456 10.786323 2.831781 3 9 0 2.369588 9.510064 -0.033302 4 8 0 1.063258 8.401865 4.432472 5 7 0 1.116158 11.122830 5.115053 6 7 0 2.082058 10.826788 6.007286 7 7 0 2.796601 12.409252 4.554807 8 7 0 -0.504010 7.371630 6.474172 9 7 0 3.790340 4.335406 11.992557 10 6 0 3.063910 11.625412 5.630491 11 6 0 1.562600 12.059143 4.254263 12 6 0 -0.124548 10.393505 5.118204 13 6 0 -0.076257 9.167878 4.167953 14 6 0 -1.366548 8.305736 4.350766 15 6 0 -1.345550 7.084254 3.427064 16 6 0 -1.491310 7.859257 5.778578 17 6 0 -2.204454 7.262023 8.025259 18 6 0 -0.879870 7.033828 7.754589 19 6 0 3.001859 4.798003 11.275756 20 6 0 0.115777 6.469316 8.673838 21 6 0 -0.119564 6.404964 10.053563 22 6 0 0.820882 5.856421 10.908800 23 6 0 2.028332 5.364751 10.395353 24 6 0 2.278109 5.434443 9.019401 25 6 0 1.328995 5.981832 8.171418 26 6 0 0.036604 9.654007 2.730893 27 6 0 1.163762 9.344267 1.971469 28 6 0 1.277958 9.821956 0.674980 29 6 0 0.301313 10.612546 0.089008 30 6 0 -0.827806 10.929822 0.836437 31 6 0 -0.939404 10.449645 2.130136 32 1 0 4.007942 11.647161 6.157367 33 1 0 0.960236 12.445480 3.443397 34 1 0 0.944305 8.018627 5.319622 35 1 0 -2.230680 8.930541 4.106711 36 1 0 -2.751814 7.052559 8.932895 37 1 0 -1.038882 6.806143 10.468496 38 1 0 0.634313 5.812746 11.976570 39 1 0 3.215035 5.056882 8.623783 40 1 0 1.516975 6.032237 7.104691 41 1 0 1.949471 8.739798 2.406814 42 1 0 0.429798 10.968732 -0.926752 43 1 0 -1.624429 11.544373 0.431898 44 1 0 -0.941871 11.060916 4.837142 45 1 0 -0.279918 10.058417 6.145528 46 1 0 -0.449793 6.490514 3.621303 47 1 0 -2.227589 6.459937 3.592030 48 1 0 -1.333196 7.398122 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422768 3.916804 5.538742 2.805774 0.000000 6 N 5.875152 5.210242 6.189115 3.065656 1.347844 7 N 7.611278 5.392337 5.444114 4.367906 2.189211 8 N 2.554530 5.226131 7.428168 2.772409 4.306234 9 N 9.348537 12.634306 13.168785 9.007106 10.025988 10 C 7.164589 5.888390 6.085667 3.978582 2.076536 11 C 6.596574 4.084514 5.052944 3.695508 1.347943 12 C 4.077571 3.013878 5.791303 2.418210 1.439193 13 C 4.024878 2.879981 4.873376 1.398300 2.478042 14 C 2.843208 2.987578 5.884655 2.433079 3.831968 15 C 3.720679 3.814938 5.626805 2.923919 5.021893 16 C 1.737435 4.190673 7.170052 2.938068 4.229665 17 C 1.715597 6.278315 9.534986 4.988517 5.865287 18 C 2.543125 6.299274 8.794428 4.084573 5.260344 19 C 8.189819 11.518089 12.267766 7.973489 9.028486 20 C 3.982412 7.579583 9.494214 4.756223 5.943140 21 C 4.703172 8.664356 10.843540 6.081393 6.940760 22 C 6.076482 9.888137 11.639467 6.962819 7.835161 23 C 6.764797 10.159786 11.227507 6.761019 7.865691 24 C 6.291201 9.254644 9.928267 5.596550 6.996557 25 C 4.975423 7.937382 8.991590 4.461714 5.984691 26 C 5.246048 2.374825 3.619987 2.348883 3.001183 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585799 4.080052 1.338132 4.022623 4.629547 29 C 7.818351 3.615856 2.346953 4.932884 5.117176 30 C 6.893056 2.343497 3.604925 4.785202 4.703488 31 C 5.569077 1.354863 4.063583 3.674889 3.686223 32 H 7.937937 6.962796 6.750983 4.709393 3.118294 33 H 6.803112 3.489858 4.763442 4.164097 2.137322 34 H 4.155318 4.775574 5.736690 0.973682 3.115680 35 H 2.840153 2.258889 6.215949 3.351962 4.126040 36 H 2.453374 7.187440 10.614178 6.052207 6.790010 37 H 4.428950 8.670669 11.367349 6.587785 7.206757 38 H 6.778183 10.749924 12.685360 7.987549 8.689625 39 H 7.116375 9.699387 9.771936 5.778074 7.315203 40 H 4.911493 7.319248 7.985811 3.600243 5.480279 41 H 6.564641 4.511350 2.593063 2.236707 3.702406 42 H 8.854142 4.505729 2.586262 5.975898 6.082619 43 H 7.323766 2.552230 4.506329 5.753574 5.442468 44 H 4.157460 2.306817 6.090331 3.354826 2.077632 45 H 3.481515 3.826028 6.745259 2.735480 2.035653 46 H 4.211271 4.651133 5.515680 2.569159 5.112910 47 H 3.483173 4.396325 6.601540 3.912429 5.936566 48 H 4.615693 3.492190 4.898578 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321047 0.000000 9 N 8.993316 11.022461 7.623167 0.000000 10 C 1.320533 1.357555 5.615738 9.702978 0.000000 11 C 2.204909 1.317445 5.583157 11.157962 2.082320 12 C 2.418121 3.593573 3.333821 9.964117 3.456341 13 C 3.285339 4.348503 2.954340 9.976362 4.247251 14 C 4.581773 5.849127 2.474950 10.037629 5.682156 15 C 5.693207 6.839944 3.174215 10.358629 6.702279 16 C 4.650539 6.370734 1.302456 8.884080 5.912350 17 C 5.929076 7.971735 2.304212 7.761579 7.247740 18 C 5.119827 7.256048 1.376535 6.859498 6.414658 19 C 8.059098 10.156003 6.478417 1.161681 8.859254 20 C 5.473967 7.709480 2.456998 5.391649 6.673738 21 C 6.385297 8.648226 3.727504 4.830126 7.546598 22 C 7.093655 9.338966 4.870023 3.507948 8.134677 23 C 7.006558 9.182985 5.080943 2.591387 7.935503 24 C 6.179697 8.297554 4.239230 3.512034 7.101429 25 C 5.359493 7.519673 2.858687 4.834257 6.427771 26 C 4.036589 4.305301 4.417425 11.320622 4.632352 27 C 4.396472 4.328272 5.191059 11.506946 4.711967 28 C 5.485413 4.904430 6.542945 12.825827 5.567690 29 C 6.184090 5.421990 7.205719 13.902168 6.274223 30 C 5.934274 5.399196 6.674551 13.757638 6.213876 31 C 4.929885 4.865883 5.341759 12.530832 5.446231 32 H 2.098706 2.148565 6.224005 9.357273 1.081327 33 H 3.232983 2.146807 6.088806 12.119031 3.143459 34 H 3.106949 4.826338 1.961940 8.135976 4.195029 35 H 5.080123 6.129908 3.319105 10.934099 6.133263 36 H 6.794874 8.868299 3.346603 7.716491 8.101821 37 H 6.768179 9.004304 4.069458 5.634597 7.966464 38 H 7.928993 10.162281 5.831148 3.484723 8.942189 39 H 6.435954 8.413620 4.879568 3.492870 7.219988 40 H 4.950892 6.986106 2.505177 5.651430 5.987477 41 H 4.163713 4.335481 4.943162 10.708591 4.467755 42 H 7.129587 6.142015 8.281595 14.906469 7.096987 43 H 6.733345 6.106709 7.428068 14.660756 7.000890 44 H 3.250877 3.984206 4.059854 10.900747 4.122419 45 H 2.487657 4.185904 2.716072 9.138250 3.728528 46 H 5.559358 6.814834 2.986330 9.628142 6.538358 47 H 6.593626 7.846258 3.479749 10.549785 7.670555 48 H 6.047746 6.848023 4.177150 11.314929 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954073 2.511768 1.501186 2.480221 17 C 7.171015 4.752174 4.800033 3.910668 4.681102 18 C 6.593309 4.336873 4.250168 3.666145 4.352801 19 C 10.202793 8.888166 8.893339 8.907450 9.258989 20 C 7.271320 5.300901 5.255675 4.925311 5.481083 21 C 8.272320 6.345569 6.501998 6.139202 6.773106 22 C 9.127253 7.416870 7.563704 7.334289 7.885263 23 C 9.096415 7.600760 7.594312 7.530713 7.930752 24 C 8.191772 6.751621 6.558821 6.582098 6.864912 25 C 7.234112 5.558575 5.305974 5.221482 5.556746 26 C 3.230169 2.504412 1.521249 2.531928 2.999773 27 C 3.569422 3.558452 2.528498 3.625199 3.677372 28 C 4.230519 4.694244 3.802969 4.775325 4.685272 29 C 4.586157 5.051945 4.343663 5.125008 5.128705 30 C 4.320988 4.372155 3.842951 4.418889 4.665598 31 C 3.655464 3.097691 2.557469 3.116086 3.629440 32 H 3.125897 4.441732 5.175451 6.581343 7.545499 33 H 1.081482 2.862226 3.513114 4.834740 5.836065 34 H 4.224103 2.612099 1.920590 2.522133 3.114204 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097508 5.711070 5.859851 4.948265 5.682672 37 H 8.542740 6.506212 6.797153 6.307359 7.053592 38 H 9.975631 8.282294 8.528559 8.268696 8.867392 39 H 8.417535 7.205653 6.898355 7.057239 7.205210 40 H 6.667129 5.065707 4.582037 4.589946 4.777628 41 H 3.818480 3.793143 2.718168 3.868247 3.826081 42 H 5.414347 6.097515 5.427263 6.178236 6.098914 43 H 5.003260 5.053277 4.690700 5.090461 5.379726 44 H 2.758365 1.091995 2.186480 2.829828 4.238528 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954829 4.192831 2.758012 2.160460 1.092079 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265875 6.742931 27 C 4.873268 7.233878 6.554315 10.517456 7.367861 28 C 6.129253 8.526843 7.908903 11.856997 8.750577 29 C 6.570031 8.971563 8.541870 12.893610 9.534153 30 C 5.856054 8.187006 7.939919 12.698225 9.067046 31 C 4.508419 6.820099 6.580716 11.450632 7.731524 32 H 6.688309 7.830218 6.908304 8.609360 6.949220 33 H 5.700578 7.607690 7.159493 11.135438 7.986561 34 H 2.483598 4.219906 3.197892 7.076827 3.786501 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491325 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728079 4.583872 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407051 39 H 6.172372 5.881474 4.629477 2.673092 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148631 41 H 4.897256 7.141837 6.286032 9.762346 6.913256 42 H 7.636815 10.040791 9.621039 13.913828 10.607294 43 H 6.494982 8.736937 8.632566 13.583273 9.834333 44 H 3.382131 5.117596 4.973206 9.809834 6.076319 45 H 2.537406 3.880341 3.478097 8.047438 4.408012 46 H 2.758994 4.803008 4.190968 8.565579 5.084135 47 H 2.698369 4.505263 4.412777 9.441864 5.596091 48 H 3.433132 5.713486 5.405730 10.231503 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050685 9.006034 7.897747 6.689878 27 C 8.695210 9.599923 9.356594 8.136452 7.054973 28 C 10.079024 10.984783 10.719859 9.480503 8.422930 29 C 10.824658 11.830408 11.693703 10.510585 9.371499 30 C 10.292296 11.397809 11.423678 10.334738 9.106940 31 C 8.933771 10.062865 10.147779 9.108601 7.848827 32 H 7.726401 8.140401 7.832500 7.055595 6.582485 33 H 9.019317 9.958280 9.980342 9.054460 8.016789 34 H 5.113308 5.994103 5.829341 4.705891 3.525516 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048278 8.672595 7.399978 6.420438 42 H 11.903659 12.898409 12.733812 11.531287 10.414146 43 H 11.011565 12.169544 12.280098 11.238606 9.978214 44 H 7.040250 8.188962 8.494828 7.714711 6.486241 45 H 5.352211 6.446494 6.739401 6.015296 4.828186 46 H 6.441299 7.424574 7.300425 6.139724 4.911863 47 H 6.796926 7.949373 8.099228 7.128065 5.817961 48 H 7.831938 8.930472 8.926176 7.808721 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611142 5.560075 6.390678 7.185716 7.225741 33 H 3.025405 3.438825 3.827265 3.878885 3.505788 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748974 4.031459 4.988180 5.038062 4.081651 36 H 7.280635 8.309339 9.596967 10.010466 9.180829 37 H 8.314897 9.137461 10.505991 11.136364 10.479783 38 H 10.029710 10.623276 12.008912 12.824316 12.346045 39 H 8.121707 8.175737 9.467928 10.592334 10.558349 40 H 5.868461 6.119173 7.467281 8.466219 8.293091 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948754 4.877115 4.928622 4.004477 45 H 3.453037 4.474035 5.692959 6.109527 5.407955 46 H 3.322213 3.670071 4.771210 5.480183 5.254125 47 H 4.008767 4.737809 5.665792 5.992550 5.434387 48 H 2.662392 3.192079 3.949808 4.272453 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430692 4.822235 4.808066 0.000000 35 H 2.807476 7.106730 4.793404 3.518987 0.000000 36 H 7.816812 8.631815 8.543857 5.258358 5.204849 37 H 9.100179 8.215335 9.227709 5.649253 6.812177 38 H 10.996803 8.904206 10.812697 7.019755 8.936638 39 H 9.407906 7.081220 9.301177 4.984539 8.066286 40 H 7.091790 6.215281 7.405722 2.731331 5.606511 41 H 3.368342 5.172689 3.973056 3.164632 4.516602 42 H 3.389503 7.965434 4.643313 6.927122 6.047158 43 H 2.133472 8.032133 4.069596 6.551269 4.550155 44 H 2.775164 5.156291 2.734512 3.611921 2.594813 45 H 4.087952 4.572745 3.812816 2.518251 3.038807 46 H 4.258875 7.272829 6.122210 2.676364 3.059560 47 H 4.440081 8.507061 6.783144 3.933827 2.523646 48 H 3.086975 7.800566 5.644995 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461850 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812491 10.093438 7.335954 5.439484 42 H 11.075726 12.220305 13.896825 11.572391 9.489733 43 H 9.680617 11.114270 13.085599 11.515855 9.207510 44 H 6.009826 7.058658 8.999949 8.225992 6.039480 45 H 4.786947 5.462725 7.270666 6.585726 4.512089 46 H 5.816202 6.879731 8.452523 6.364831 4.026436 47 H 5.399154 6.987036 8.883122 7.543822 5.152036 48 H 6.713365 8.115236 9.923416 8.071538 5.684156 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925576 4.483948 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505814 6.443052 6.090449 4.754890 4.373842 47 H 4.904113 6.914501 6.016787 4.936839 4.823155 48 H 3.546365 5.176249 4.590449 4.427820 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087848886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713695024 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000856 -0.000000646 2 9 -0.000000066 -0.000000333 -0.000000221 3 9 0.000000736 0.000000856 0.000000439 4 8 0.000000081 0.000000279 0.000000079 5 7 -0.000000532 0.000000107 0.000000388 6 7 -0.000000680 0.000000303 0.000000542 7 7 -0.000000864 0.000000577 0.000000736 8 7 0.000000058 -0.000000311 -0.000000155 9 7 -0.000000133 0.000000287 0.000000379 10 6 -0.000000586 0.000000705 0.000000613 11 6 -0.000000458 0.000000517 0.000000390 12 6 -0.000000450 -0.000000139 -0.000000017 13 6 0.000000198 0.000000062 -0.000000047 14 6 0.000000289 -0.000000247 -0.000000271 15 6 0.000000760 -0.000000249 -0.000000380 16 6 -0.000000034 -0.000000396 -0.000000339 17 6 -0.000000046 -0.000000712 -0.000000705 18 6 -0.000000140 -0.000000456 -0.000000208 19 6 -0.000000180 0.000000100 0.000000284 20 6 -0.000000106 -0.000000274 -0.000000341 21 6 -0.000000309 -0.000000388 -0.000000234 22 6 -0.000000498 -0.000000223 -0.000000058 23 6 -0.000000136 0.000000054 0.000000004 24 6 0.000000030 0.000000241 -0.000000050 25 6 0.000000093 -0.000000028 0.000000010 26 6 0.000000207 0.000000107 0.000000127 27 6 0.000000432 0.000000437 0.000000177 28 6 0.000000548 0.000000542 0.000000265 29 6 0.000000539 0.000000357 0.000000121 30 6 0.000000278 0.000000083 -0.000000040 31 6 0.000000195 -0.000000121 -0.000000083 32 1 -0.000000800 0.000000750 0.000000892 33 1 -0.000000488 0.000000256 0.000000418 34 1 0.000000127 0.000000199 0.000000057 35 1 0.000000131 -0.000000505 -0.000000448 36 1 -0.000000317 -0.000000959 -0.000000629 37 1 -0.000000513 -0.000000691 -0.000000335 38 1 -0.000000557 -0.000000412 -0.000000107 39 1 0.000000236 0.000000410 0.000000275 40 1 0.000000256 0.000000159 0.000000077 41 1 0.000000482 0.000000581 0.000000291 42 1 0.000000580 0.000000489 0.000000199 43 1 0.000000197 -0.000000062 -0.000000140 44 1 -0.000000457 -0.000000250 -0.000000036 45 1 -0.000000461 -0.000000200 0.000000050 46 1 0.000000723 -0.000000039 -0.000000331 47 1 0.000000789 -0.000000438 -0.000000593 48 1 0.000000793 -0.000000166 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 RMS 0.000000410 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 0.000000038 Search for a local minimum. Step number 223 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 125 126 127 129 130 132 133 134 135 136 137 139 141 142 143 144 145 146 148 150 152 153 154 155 157 158 160 161 162 163 166 169 170 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 220 222 223 Trust test= 0.00D+00 RLast= 8.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00001 0.00146 0.00171 0.00209 0.00289 Eigenvalues --- 0.00391 0.00630 0.00711 0.00997 0.01153 Eigenvalues --- 0.01367 0.01465 0.01650 0.01722 0.01850 Eigenvalues --- 0.01886 0.01942 0.02018 0.02064 0.02085 Eigenvalues --- 0.02133 0.02139 0.02155 0.02195 0.02204 Eigenvalues --- 0.02242 0.02287 0.02408 0.02460 0.02598 Eigenvalues --- 0.02731 0.03026 0.03275 0.03737 0.04186 Eigenvalues --- 0.04491 0.04725 0.04945 0.05145 0.05184 Eigenvalues --- 0.05376 0.05579 0.05688 0.06274 0.06471 Eigenvalues --- 0.06654 0.07580 0.08058 0.08545 0.09660 Eigenvalues --- 0.10573 0.11349 0.11426 0.12936 0.13490 Eigenvalues --- 0.13836 0.14017 0.14485 0.14652 0.14918 Eigenvalues --- 0.15321 0.15441 0.15688 0.15764 0.15958 Eigenvalues --- 0.16600 0.17301 0.18000 0.18467 0.18919 Eigenvalues --- 0.19619 0.20133 0.20669 0.21401 0.21571 Eigenvalues --- 0.21924 0.22237 0.22427 0.22733 0.23376 Eigenvalues --- 0.23722 0.24242 0.24778 0.25103 0.25894 Eigenvalues --- 0.26212 0.26999 0.27343 0.28254 0.29122 Eigenvalues --- 0.30499 0.31126 0.31453 0.32336 0.32550 Eigenvalues --- 0.33115 0.33575 0.34096 0.34386 0.34523 Eigenvalues --- 0.34625 0.34885 0.35057 0.35246 0.35516 Eigenvalues --- 0.35835 0.36006 0.36293 0.36435 0.36982 Eigenvalues --- 0.37242 0.37608 0.38122 0.39907 0.40073 Eigenvalues --- 0.42235 0.42607 0.43337 0.43984 0.44038 Eigenvalues --- 0.44467 0.45823 0.46330 0.46790 0.47353 Eigenvalues --- 0.47391 0.48032 0.48973 0.49740 0.50543 Eigenvalues --- 0.50842 0.52247 0.53894 0.55024 0.58368 Eigenvalues --- 0.61842 0.85071 1.24980 Eigenvalue 1 is 5.18D-06 Eigenvector: D106 D61 D108 D60 D55 1 -0.18090 -0.17934 -0.17880 -0.17471 -0.17336 D105 D54 D107 D58 D57 1 -0.17024 -0.16874 -0.16815 -0.16426 -0.15964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.04404408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24200 R3 2.56032 0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00000 -0.00001 -0.00001 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46128 0.00000 0.00000 -0.00001 -0.00001 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06358 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00001 -0.00001 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00001 -0.00001 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00001 0.00001 2.61623 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 -0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96239 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.14417 -0.00000 0.00000 0.00002 0.00002 2.14418 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21155 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00001 -0.00001 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00001 0.00001 1.92672 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 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0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00002 -0.00002 3.13378 D122 0.00103 0.00000 0.00000 -0.00002 -0.00002 0.00102 D123 -0.00786 -0.00000 0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14063 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 0.000050 0.000004 NO Predicted change in Energy=-6.866478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989562 7.932640 6.655171 2 9 0 -2.048432 10.786378 2.831836 3 9 0 2.369520 9.510066 -0.033364 4 8 0 1.063289 8.401887 4.432452 5 7 0 1.116176 11.122853 5.115050 6 7 0 2.082088 10.826813 6.007269 7 7 0 2.796588 12.409308 4.554800 8 7 0 -0.503978 7.371636 6.474176 9 7 0 3.790273 4.335380 11.992627 10 6 0 3.063923 11.625448 5.630463 11 6 0 1.562585 12.059183 4.254267 12 6 0 -0.124520 10.393513 5.118218 13 6 0 -0.076229 9.167901 4.167950 14 6 0 -1.366506 8.305735 4.350763 15 6 0 -1.345484 7.084247 3.427066 16 6 0 -1.491271 7.859260 5.778578 17 6 0 -2.204439 7.262003 8.025240 18 6 0 -0.879855 7.033816 7.754584 19 6 0 3.001810 4.797986 11.275810 20 6 0 0.115778 6.469296 8.673843 21 6 0 -0.119571 6.404980 10.053569 22 6 0 0.820860 5.856439 10.908821 23 6 0 2.028296 5.364729 10.395387 24 6 0 2.278076 5.434374 9.019435 25 6 0 1.328982 5.981769 8.171436 26 6 0 0.036611 9.654028 2.730890 27 6 0 1.163749 9.344288 1.971436 28 6 0 1.277906 9.821960 0.674940 29 6 0 0.301242 10.612529 0.088980 30 6 0 -0.827854 10.929822 0.836437 31 6 0 -0.939410 10.449670 2.130154 32 1 0 4.007969 11.647194 6.157315 33 1 0 0.960212 12.445532 3.443412 34 1 0 0.944351 8.018650 5.319603 35 1 0 -2.230651 8.930520 4.106698 36 1 0 -2.751807 7.052511 8.932864 37 1 0 -1.038885 6.806184 10.468486 38 1 0 0.634287 5.812799 11.976591 39 1 0 3.214987 5.056766 8.623827 40 1 0 1.516957 6.032139 7.104710 41 1 0 1.949469 8.739822 2.406761 42 1 0 0.429692 10.968700 -0.926790 43 1 0 -1.624490 11.544372 0.431915 44 1 0 -0.941855 11.060926 4.837181 45 1 0 -0.279868 10.058414 6.145540 46 1 0 -0.449736 6.490503 3.621323 47 1 0 -2.227529 6.459934 3.592013 48 1 0 -1.333106 7.398105 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862862 0.000000 3 F 8.714616 5.418177 0.000000 4 O 4.646103 4.234452 4.783076 0.000000 5 N 5.422778 3.916762 5.538783 2.805779 0.000000 6 N 5.875172 5.210202 6.189158 3.065659 1.347843 7 N 7.611284 5.392284 5.444193 4.367919 2.189208 8 N 2.554528 5.226130 7.428186 2.772432 4.306246 9 N 9.348523 12.634316 13.168916 9.007172 10.026049 10 C 7.164604 5.888338 6.085718 3.978582 2.076529 11 C 6.596570 4.084457 5.053011 3.695519 1.347940 12 C 4.077571 3.013855 5.791330 2.418210 1.439192 13 C 4.024878 2.879975 4.873377 1.398299 2.478037 14 C 2.843203 2.987599 5.884630 2.433069 3.831971 15 C 3.720676 3.814998 5.626759 2.923895 5.021892 16 C 1.737434 4.190673 7.170044 2.938074 4.229668 17 C 1.715594 6.278296 9.534987 4.988538 5.865310 18 C 2.543120 6.299264 8.794451 4.084603 5.260371 19 C 8.189805 11.518094 12.267881 7.973551 9.028540 20 C 3.982405 7.579581 9.494266 4.756268 5.943181 21 C 4.703159 8.664328 10.843585 6.081426 6.940776 22 C 6.076468 9.888114 11.639533 6.962860 7.835184 23 C 6.764783 10.159788 11.227605 6.761077 7.865744 24 C 6.291192 9.254674 9.928383 5.596628 6.996644 25 C 4.975418 7.937413 8.991682 4.461789 5.984775 26 C 5.246035 2.374829 3.619985 2.348881 3.001187 27 C 6.417173 3.624641 2.345333 2.637198 3.612184 28 C 7.585774 4.080052 1.338131 4.022632 4.629584 29 C 7.818316 3.615862 2.346948 4.932891 5.117219 30 C 6.893021 2.343503 3.604921 4.785207 4.703513 31 C 5.569052 1.354866 4.063580 3.674888 3.686220 32 H 7.937961 6.962745 6.751025 4.709386 3.118288 33 H 6.803110 3.489808 4.763516 4.164119 2.137329 34 H 4.155336 4.775568 5.736696 0.973680 3.115677 35 H 2.840145 2.258912 6.215912 3.351956 4.126057 36 H 2.453374 7.187422 10.614179 6.052229 6.790043 37 H 4.428930 8.670614 11.367368 6.587800 7.206747 38 H 6.778165 10.749884 12.685418 7.987581 8.689628 39 H 7.116368 9.699443 9.772085 5.778171 7.315322 40 H 4.911487 7.319306 7.985921 3.600344 5.480396 41 H 6.564644 4.511352 2.593054 2.236725 3.702437 42 H 8.854100 4.505731 2.586263 5.975906 6.082668 43 H 7.323725 2.552235 4.506329 5.753579 5.442488 44 H 4.157446 2.306794 6.090367 3.354832 2.077628 45 H 3.481534 3.826014 6.745279 2.735475 2.035652 46 H 4.211260 4.651200 5.515678 2.569156 5.112922 47 H 3.483173 4.396369 6.601479 3.912416 5.936566 48 H 4.615699 3.492282 4.898496 3.310876 5.229910 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340966 6.321066 0.000000 9 N 8.993392 11.022567 7.623172 0.000000 10 C 1.320531 1.357554 5.615754 9.703083 0.000000 11 C 2.204911 1.317449 5.583169 11.158043 2.082320 12 C 2.418115 3.593570 3.333819 9.964140 3.456332 13 C 3.285333 4.348500 2.954355 9.976405 4.247239 14 C 4.581773 5.849127 2.474950 10.037638 5.682150 15 C 5.693197 6.839943 3.174209 10.358624 6.702263 16 C 4.650544 6.370738 1.302451 8.884077 5.912352 17 C 5.929114 7.971761 2.304210 7.761562 7.247776 18 C 5.119867 7.256084 1.376535 6.859494 6.414699 19 C 8.059167 10.156098 6.478420 1.161681 8.859349 20 C 5.474025 7.709540 2.457001 5.391645 6.673802 21 C 6.385331 8.648260 3.727499 4.830120 7.546641 22 C 7.093696 9.339013 4.870020 3.507944 8.134732 23 C 7.006629 9.183073 5.080944 2.591388 7.935594 24 C 6.179802 8.297682 4.239240 3.512036 7.101555 25 C 5.359593 7.519786 2.858700 4.834257 6.427884 26 C 4.036590 4.305309 4.417436 11.320678 4.632347 27 C 4.396496 4.328312 5.191082 11.507044 4.711989 28 C 5.485450 4.904495 6.542960 12.825934 5.567731 29 C 6.184131 5.422058 7.205727 13.902257 6.274268 30 C 5.934296 5.399229 6.674555 13.757700 6.213896 31 C 4.929879 4.865878 5.341762 12.530874 5.446218 32 H 2.098704 2.148561 6.224024 9.357397 1.081328 33 H 3.232988 2.146805 6.088826 12.119112 3.143457 34 H 3.106945 4.826342 1.961970 8.136031 4.195022 35 H 5.080139 6.129918 3.319106 10.934107 6.133271 36 H 6.794925 8.868337 3.346598 7.716459 8.101872 37 H 6.768189 9.004306 4.069444 5.634594 7.966481 38 H 7.929015 10.162306 5.831140 3.484719 8.942224 39 H 6.436092 8.413793 4.879583 3.492873 7.220155 40 H 4.951025 6.986256 2.505196 5.651432 5.987622 41 H 4.163745 4.335528 4.943197 10.708710 4.467784 42 H 7.129636 6.142098 8.281600 14.906568 7.097045 43 H 6.733363 6.106736 7.428067 14.660807 7.000906 44 H 3.250868 3.984198 4.059845 10.900752 4.122407 45 H 2.487648 4.185898 2.716063 9.138249 3.728518 46 H 5.559357 6.814855 2.986320 9.628133 6.538356 47 H 6.593625 7.846258 3.479754 10.549785 7.670546 48 H 6.047726 6.848012 4.177144 11.314921 6.911461 11 12 13 14 15 11 C 0.000000 12 C 2.523329 0.000000 13 C 3.324557 1.551601 0.000000 14 C 4.762064 2.547613 1.562551 0.000000 15 C 5.821608 3.911776 2.549810 1.531565 0.000000 16 C 5.411923 2.954069 2.511774 1.501187 2.480224 17 C 7.171028 4.752178 4.800043 3.910664 4.681091 18 C 6.593333 4.336879 4.250185 3.666143 4.352788 19 C 10.202864 8.888184 8.893377 8.907456 9.258982 20 C 7.271365 5.300915 5.255702 4.925312 5.481069 21 C 8.272337 6.345558 6.502009 6.139195 6.773095 22 C 9.127281 7.416863 7.563721 7.334285 7.885253 23 C 9.096481 7.600777 7.594348 7.530716 7.930740 24 C 8.191877 6.751668 6.558878 6.582111 6.864900 25 C 7.234207 5.558624 5.306030 5.221496 5.556732 26 C 3.230177 2.504423 1.521248 2.531920 2.999770 27 C 3.569461 3.558476 2.528504 3.625187 3.677348 28 C 4.230578 4.694271 3.802971 4.775303 4.685236 29 C 4.586220 5.051978 4.343666 5.124986 5.128675 30 C 4.321020 4.372179 3.842953 4.418876 4.665592 31 C 3.655458 3.097697 2.557465 3.116083 3.629456 32 H 3.125897 4.441724 5.175437 6.581335 7.545476 33 H 1.081482 2.862237 3.513123 4.834751 5.836084 34 H 4.224104 2.612090 1.920589 2.522128 3.114185 35 H 4.919243 2.756684 2.168326 1.093924 2.157347 36 H 8.097531 5.711082 5.859863 4.948260 5.682655 37 H 8.542726 6.506179 6.797144 6.307339 7.053575 38 H 9.975637 8.282271 8.528564 8.268685 8.867382 39 H 8.417680 7.205725 6.898432 7.057263 7.205200 40 H 6.667261 5.065785 4.582117 4.589970 4.777611 41 H 3.818523 3.793168 2.718178 3.868238 3.826051 42 H 5.414421 6.097550 5.427266 6.178210 6.098876 43 H 5.003284 5.053298 4.690702 5.090451 5.379729 44 H 2.758356 1.091997 2.186486 2.829842 4.238551 45 H 3.312797 1.091703 2.178381 2.733841 4.167890 46 H 5.954851 4.192845 2.758037 2.160467 1.092077 47 H 6.793757 4.714339 3.506120 2.173487 1.093151 48 H 5.798507 4.234349 2.812091 2.169770 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431628 0.000000 18 C 2.227057 1.371075 0.000000 19 C 7.731671 6.613820 5.697833 0.000000 20 C 3.591262 2.536232 1.467994 4.229976 0.000000 21 C 4.719326 3.032372 2.501760 3.717435 1.401131 22 C 5.972991 4.409430 3.771983 2.451846 2.422366 23 C 6.318620 5.208963 4.268143 1.429710 2.800270 24 C 5.530931 4.941820 3.759068 2.453571 2.421989 25 C 4.147839 3.761041 2.481840 3.719790 1.400699 26 C 3.852794 6.226896 5.739592 10.265925 6.742958 27 C 4.873271 7.233889 6.554342 10.517544 7.367909 28 C 6.129246 8.526841 7.908921 11.857091 8.750620 29 C 6.570018 8.971549 8.541877 12.893687 9.534184 30 C 5.856043 8.186988 7.939919 12.698278 9.067065 31 C 4.508412 6.820085 6.580715 11.450668 7.731537 32 H 6.688313 7.830266 6.908354 8.609472 6.949295 33 H 5.700584 7.607702 7.159519 11.135508 7.986606 34 H 2.483610 4.219937 3.197930 7.076880 3.786550 35 H 2.118836 4.259062 4.327725 9.790437 5.694047 36 H 3.491320 1.080407 2.211989 6.608811 2.937732 37 H 4.827925 2.745130 2.728072 4.583869 2.160436 38 H 6.864500 5.076586 4.648533 2.669476 3.407049 39 H 6.172380 5.881458 4.629476 2.673093 3.406294 40 H 3.761174 4.026007 2.677761 4.596303 2.148625 41 H 4.897268 7.141863 6.286075 9.762455 6.913322 42 H 7.636798 10.040772 9.621043 13.913913 10.607325 43 H 6.494968 8.736911 8.632559 13.583315 9.834343 44 H 3.382122 5.117583 4.973197 9.809835 6.076317 45 H 2.537407 3.880356 3.478102 8.047434 4.408018 46 H 2.758993 4.802986 4.190946 8.565568 5.084114 47 H 2.698380 4.505258 4.412772 9.441864 5.596085 48 H 3.433138 5.713481 5.405719 10.231492 6.524684 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410870 1.401176 0.000000 24 C 2.785717 2.423096 1.400173 0.000000 25 C 2.412433 2.786964 2.411584 1.385468 0.000000 26 C 8.012636 9.050706 9.006077 7.897812 6.689937 27 C 8.695247 9.599974 9.356671 8.136550 7.055058 28 C 10.079056 10.984833 10.719939 9.480603 8.423012 29 C 10.824675 11.830442 11.693766 10.510671 9.371569 30 C 10.292297 11.397823 11.423720 10.334805 9.106996 31 C 8.933765 10.062868 10.147807 9.108655 7.848875 32 H 7.726460 8.140474 7.832607 7.055735 6.582606 33 H 9.019333 9.958307 9.980407 9.054564 8.016884 34 H 5.113345 5.994144 5.829393 4.705960 3.525590 35 H 6.797079 8.064153 8.390537 7.529053 6.155340 36 H 2.933247 4.254284 5.276075 5.284466 4.287084 37 H 1.085477 2.134142 3.389799 3.870897 3.400425 38 H 2.148719 1.084826 2.155048 3.404412 3.871738 39 H 3.870545 3.404779 2.154415 1.084848 2.148792 40 H 3.393082 3.871264 3.396390 2.145413 1.084333 41 H 8.258697 9.048352 8.672694 7.400096 6.420540 42 H 11.903676 12.898446 12.733881 11.531378 10.414218 43 H 11.011556 12.169547 12.280131 11.238665 9.978263 44 H 7.040219 8.188934 8.494829 7.714745 6.486277 45 H 5.352193 6.446475 6.739400 6.015322 4.828218 46 H 6.441281 7.424558 7.300408 6.139705 4.911840 47 H 6.796926 7.949374 8.099223 7.128054 5.817948 48 H 7.831926 8.930461 8.926162 7.808706 6.529224 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386399 0.000000 29 C 2.822844 2.428167 1.386442 0.000000 30 C 2.442110 2.787225 2.384882 1.390764 0.000000 31 C 1.395187 2.381247 2.725464 2.394187 1.384447 32 H 5.611130 5.560086 6.390709 7.185753 7.225756 33 H 3.025429 3.438875 3.827335 3.878964 3.505835 34 H 3.193726 3.607724 4.993603 5.873774 5.631554 35 H 2.748961 4.031439 4.988145 5.038025 4.081624 36 H 7.280635 8.309350 9.596965 10.010451 9.180810 37 H 8.314884 9.137474 10.505997 11.136353 10.479756 38 H 10.029718 10.623318 12.008952 12.824338 12.346044 39 H 8.121798 8.175863 9.468060 10.592452 10.558447 40 H 5.868544 6.119280 7.467384 8.466310 8.293170 41 H 2.144728 1.082702 2.149703 3.405260 3.869824 42 H 3.906597 3.402538 2.144765 1.084041 2.166080 43 H 3.408510 3.871016 3.383735 2.166652 1.084407 44 H 2.715367 3.948786 4.877153 4.928668 4.004514 45 H 3.453045 4.474053 5.692980 6.109554 5.407977 46 H 3.322243 3.670088 4.771218 5.480194 5.254152 47 H 4.008753 4.737777 5.665740 5.992494 5.434353 48 H 2.662382 3.192025 3.949744 4.272406 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490659 0.000000 33 H 3.052323 4.158297 0.000000 34 H 4.430688 4.822224 4.808079 0.000000 35 H 2.807463 7.106738 4.793419 3.518989 0.000000 36 H 7.816799 8.631880 8.543877 5.258390 5.204844 37 H 9.100147 8.215371 9.227692 5.649274 6.812155 38 H 10.996792 8.904261 10.812701 7.019787 8.936625 39 H 9.407987 7.081401 9.301321 4.984621 8.066313 40 H 7.091863 6.215428 7.405854 2.731430 5.606537 41 H 3.368340 5.172706 3.973104 3.164648 4.516587 42 H 3.389504 7.965486 4.643399 6.927127 6.047116 43 H 2.133476 8.032146 4.069630 6.551271 4.550130 44 H 2.775182 5.156280 2.734517 3.611917 2.594846 45 H 4.087958 4.572736 3.812824 2.518237 3.038844 46 H 4.258917 7.272816 6.122252 2.676353 3.059564 47 H 4.440076 8.507049 6.783153 3.933826 2.523630 48 H 3.087002 7.800526 5.645014 3.769853 2.476806 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718770 2.461849 0.000000 39 H 6.299296 4.955670 4.297979 0.000000 40 H 4.754540 4.294936 4.956052 2.478382 0.000000 41 H 8.218213 8.812527 10.093503 7.336099 5.439608 42 H 11.075706 12.220294 13.896849 11.572516 9.489824 43 H 9.680589 11.114230 13.085585 11.515945 9.207583 44 H 6.009820 7.058600 8.999902 8.226054 6.039548 45 H 4.786973 5.462689 7.270632 6.585773 4.512148 46 H 5.816171 6.879709 8.452508 6.364813 4.026408 47 H 5.399139 6.987034 8.883125 7.543806 5.152011 48 H 6.713355 8.115220 9.923404 8.071525 5.684137 41 42 43 44 45 41 H 0.000000 42 H 4.288378 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433308 5.925623 4.483980 0.000000 45 H 4.548307 7.165888 6.054881 1.776249 0.000000 46 H 3.505821 6.443057 6.090481 4.754919 4.373844 47 H 4.904082 6.914433 6.016759 4.936854 4.823167 48 H 3.546295 5.176196 4.590465 4.427858 4.729069 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773244 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340558 0.0735355 0.0657708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5056730473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4682577844 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000022 0.000012 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001519 -0.000000134 -0.000001231 2 9 0.000001332 -0.000001847 -0.000002069 3 9 0.000001763 0.000000407 -0.000000353 4 8 0.000002202 0.000001328 -0.000000449 5 7 -0.000005198 -0.000001655 0.000002024 6 7 -0.000000217 -0.000001044 -0.000001367 7 7 -0.000002626 -0.000001598 -0.000000677 8 7 0.000003888 -0.000002533 0.000001631 9 7 -0.000000129 0.000001011 0.000000207 10 6 0.000003518 0.000003762 0.000002158 11 6 0.000004278 0.000003528 0.000000023 12 6 -0.000002247 0.000002391 -0.000002597 13 6 -0.000001291 -0.000003338 0.000000490 14 6 -0.000000306 0.000000775 -0.000001127 15 6 -0.000000566 0.000000015 -0.000000308 16 6 -0.000003534 0.000001003 -0.000005195 17 6 -0.000002732 -0.000001182 0.000000029 18 6 0.000003790 -0.000000946 0.000000378 19 6 -0.000000591 -0.000001240 -0.000000259 20 6 -0.000001575 0.000000606 0.000000634 21 6 -0.000001819 0.000000297 -0.000001907 22 6 -0.000001897 0.000000200 0.000001241 23 6 0.000002357 -0.000000477 0.000001429 24 6 0.000001879 -0.000000734 -0.000000469 25 6 -0.000001220 -0.000000226 0.000000367 26 6 -0.000001179 0.000004111 -0.000001552 27 6 -0.000001635 -0.000000695 0.000003109 28 6 0.000002469 -0.000000390 -0.000000952 29 6 -0.000003004 0.000002995 0.000000505 30 6 -0.000000703 -0.000000168 0.000003183 31 6 -0.000000102 0.000000606 -0.000001442 32 1 -0.000001104 0.000001071 0.000001355 33 1 -0.000001294 -0.000000764 0.000001328 34 1 0.000000205 -0.000000367 0.000001257 35 1 0.000000670 -0.000000375 -0.000000128 36 1 -0.000000904 -0.000000603 0.000000124 37 1 0.000000177 -0.000000454 -0.000000231 38 1 -0.000000251 -0.000000681 0.000000095 39 1 0.000000522 0.000000876 0.000000364 40 1 0.000001134 0.000000404 -0.000001512 41 1 0.000001640 -0.000000179 0.000000999 42 1 0.000001171 0.000000301 -0.000000317 43 1 0.000001554 -0.000001110 0.000000390 44 1 0.000000352 -0.000002159 -0.000000006 45 1 -0.000000444 -0.000000896 0.000000739 46 1 0.000001563 -0.000000008 0.000000432 47 1 0.000000979 -0.000000394 -0.000000432 48 1 0.000000644 0.000000509 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005198 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004850 RMS 0.000000944 Search for a local minimum. Step number 224 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= 5.11D-10 DEPred=-6.87D-12 R=-7.44D+01 Trust test=-7.44D+01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00003 0.00175 0.00247 0.00279 0.00362 Eigenvalues --- 0.00514 0.00618 0.00799 0.00996 0.01241 Eigenvalues --- 0.01335 0.01499 0.01654 0.01681 0.01820 Eigenvalues --- 0.01919 0.01940 0.02000 0.02057 0.02068 Eigenvalues --- 0.02107 0.02145 0.02172 0.02187 0.02211 Eigenvalues --- 0.02255 0.02290 0.02309 0.02369 0.02442 Eigenvalues --- 0.02780 0.03106 0.03473 0.03660 0.03843 Eigenvalues --- 0.04455 0.04616 0.04840 0.05037 0.05251 Eigenvalues --- 0.05463 0.05532 0.05553 0.06191 0.06568 Eigenvalues --- 0.07012 0.07225 0.07621 0.08586 0.09581 Eigenvalues --- 0.10929 0.11482 0.11854 0.13393 0.13703 Eigenvalues --- 0.13723 0.14001 0.14235 0.14588 0.14989 Eigenvalues --- 0.15306 0.15592 0.15635 0.15724 0.15976 Eigenvalues --- 0.16475 0.17573 0.17929 0.18519 0.18881 Eigenvalues --- 0.19840 0.20314 0.21003 0.21197 0.21853 Eigenvalues --- 0.21929 0.22190 0.22259 0.22712 0.23380 Eigenvalues --- 0.23965 0.24056 0.24762 0.25187 0.25379 Eigenvalues --- 0.26329 0.27079 0.27822 0.28558 0.29149 Eigenvalues --- 0.29766 0.31084 0.31758 0.32268 0.33008 Eigenvalues --- 0.33355 0.33972 0.34053 0.34339 0.34562 Eigenvalues --- 0.34674 0.34849 0.35206 0.35263 0.35565 Eigenvalues --- 0.35849 0.36025 0.36441 0.36609 0.36946 Eigenvalues --- 0.37138 0.37558 0.37755 0.39268 0.40612 Eigenvalues --- 0.41204 0.41330 0.42604 0.42906 0.44339 Eigenvalues --- 0.45288 0.45469 0.46108 0.46758 0.46955 Eigenvalues --- 0.47269 0.48102 0.48608 0.49173 0.49829 Eigenvalues --- 0.50588 0.50799 0.51937 0.53270 0.54887 Eigenvalues --- 0.55608 0.62873 1.24392 Eigenvalue 1 is 3.06D-05 Eigenvector: D65 D63 D67 D66 D64 1 0.30414 0.26442 0.26178 0.26103 0.22131 D68 D59 D57 D58 D62 1 0.21867 -0.21864 -0.21109 -0.20599 -0.17376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.03972638D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98824. Iteration 1 RMS(Cart)= 0.00020222 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 3.28327 0.00000 0.00000 -0.00001 -0.00001 3.28326 R2 3.24200 0.00000 0.00000 -0.00001 -0.00001 3.24199 R3 2.56033 -0.00000 -0.00001 -0.00000 -0.00001 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00001 -0.00001 2.64239 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 0.00000 0.00001 0.00002 0.00003 2.54726 R9 2.71968 0.00000 0.00000 0.00001 0.00001 2.71969 R10 2.49544 0.00000 0.00000 0.00001 0.00002 2.49546 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48962 -0.00000 -0.00001 -0.00001 -0.00002 2.48960 R13 2.46128 0.00000 0.00001 0.00002 0.00003 2.46130 R14 2.60127 0.00000 0.00000 0.00001 0.00001 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00001 -0.00001 2.04370 R18 2.93210 -0.00000 0.00000 0.00001 0.00001 2.93211 R19 2.06358 -0.00000 -0.00000 -0.00000 -0.00001 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 0.00001 0.00001 2.06576 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00001 -0.00001 0.00000 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00001 -0.00001 2.77409 R32 2.70176 -0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00001 -0.00001 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00001 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00001 2.64785 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64594 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00001 0.00001 2.61817 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 0.00001 0.00001 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00001 0.00000 2.63652 R45 2.61991 0.00000 0.00001 -0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00001 -0.00000 0.00001 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61623 -0.00000 -0.00001 -0.00000 -0.00001 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00001 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00001 1.56256 A2 1.86337 0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 -0.00001 -0.00000 -0.00001 1.91553 A4 2.10021 0.00000 0.00001 0.00000 0.00001 2.10022 A5 2.26390 0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78350 0.00000 0.00001 -0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00001 1.78417 A8 1.96239 0.00000 0.00000 0.00000 0.00001 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00001 2.01405 A10 2.12029 0.00000 0.00000 -0.00001 -0.00001 2.12028 A11 2.14882 0.00000 0.00000 0.00001 0.00002 2.14883 A12 1.92744 0.00000 0.00000 -0.00000 0.00000 1.92745 A13 2.14418 -0.00000 -0.00002 -0.00001 -0.00002 2.14416 A14 2.21155 0.00000 0.00001 0.00001 0.00002 2.21157 A15 1.95209 0.00000 0.00000 0.00001 0.00002 1.95210 A16 1.91235 0.00000 0.00001 0.00000 0.00001 1.91236 A17 1.85490 -0.00000 -0.00000 -0.00001 -0.00001 1.85489 A18 1.92672 -0.00000 -0.00001 0.00002 0.00001 1.92672 A19 1.91590 -0.00000 -0.00000 -0.00002 -0.00003 1.91587 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 -0.00000 -0.00000 -0.00001 1.92009 A22 1.92680 0.00000 0.00001 -0.00001 0.00000 1.92680 A23 1.86848 -0.00000 -0.00000 0.00001 0.00001 1.86849 A24 1.91611 -0.00000 -0.00001 0.00000 -0.00000 1.91610 A25 1.90545 -0.00000 -0.00001 0.00001 -0.00001 1.90544 A26 1.92633 0.00000 0.00001 -0.00000 0.00000 1.92634 A27 1.93710 0.00000 -0.00000 -0.00001 -0.00001 1.93709 A28 1.92198 -0.00000 -0.00000 0.00003 0.00002 1.92201 A29 1.88711 -0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 0.00002 0.00002 1.91515 A31 1.90900 0.00000 0.00001 -0.00002 -0.00001 1.90899 A32 1.89275 0.00000 0.00000 -0.00002 -0.00002 1.89273 A33 1.91515 -0.00000 -0.00001 0.00001 -0.00000 1.91515 A34 1.93201 0.00000 0.00000 0.00001 0.00001 1.93202 A35 1.92708 -0.00000 -0.00001 -0.00001 -0.00001 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00001 1.89359 A38 1.89407 0.00000 0.00000 -0.00001 -0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00001 -0.00001 1.98236 A40 2.14003 0.00000 0.00001 -0.00001 -0.00001 2.14002 A41 2.16074 -0.00000 -0.00000 0.00002 0.00001 2.16075 A42 1.92787 0.00000 -0.00000 0.00001 0.00001 1.92788 A43 2.11160 -0.00000 -0.00000 -0.00002 -0.00002 2.11158 A44 2.24339 0.00000 0.00000 0.00001 0.00001 2.24340 A45 1.98950 -0.00000 -0.00000 -0.00001 -0.00001 1.98949 A46 2.08478 -0.00000 -0.00000 -0.00001 -0.00001 2.08477 A47 2.20883 0.00000 0.00001 0.00002 0.00003 2.20885 A48 2.11807 0.00000 0.00000 0.00000 0.00001 2.11808 A49 2.09057 -0.00000 -0.00000 0.00001 0.00000 2.09057 A50 2.07455 -0.00000 -0.00000 -0.00001 -0.00001 2.07454 A51 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A52 2.09635 0.00000 0.00000 0.00001 0.00001 2.09637 A53 2.07785 -0.00000 -0.00000 -0.00002 -0.00002 2.07783 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00001 2.08834 A57 2.09466 0.00000 0.00000 -0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 0.00001 0.00000 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00001 2.09019 A60 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 -0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10751 0.00000 0.00000 0.00000 0.00001 2.10752 A64 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A65 2.09639 -0.00000 -0.00001 -0.00001 -0.00002 2.09637 A66 2.09860 -0.00000 -0.00001 0.00000 -0.00001 2.09859 A67 2.13779 0.00000 0.00001 0.00000 0.00001 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09428 -0.00000 -0.00001 -0.00001 -0.00001 2.09426 A77 2.12332 0.00000 0.00001 0.00000 0.00001 2.12333 A78 2.08118 0.00000 0.00000 -0.00000 0.00000 2.08119 A79 2.12377 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 -0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14458 -0.00000 -0.00002 -0.00002 -0.00003 3.14455 D1 -0.00055 0.00000 0.00000 -0.00002 -0.00002 -0.00057 D2 3.13025 0.00000 0.00002 -0.00004 -0.00002 3.13023 D3 0.00784 0.00000 0.00000 0.00003 0.00003 0.00788 D4 -3.10850 -0.00000 -0.00002 0.00000 -0.00001 -3.10852 D5 1.17168 0.00000 0.00002 -0.00001 0.00001 1.17168 D6 -0.94571 0.00000 0.00002 -0.00000 0.00001 -0.94570 D7 -3.04305 -0.00000 0.00000 -0.00000 0.00000 -3.04305 D8 0.00973 0.00000 0.00001 -0.00003 -0.00002 0.00972 D9 3.06965 0.00000 0.00000 -0.00002 -0.00002 3.06963 D10 -0.01215 -0.00000 -0.00000 0.00001 0.00001 -0.01214 D11 3.13150 -0.00000 -0.00000 0.00000 0.00000 3.13151 D12 -3.06208 0.00000 0.00001 0.00001 0.00002 -3.06206 D13 0.08157 -0.00000 0.00001 -0.00000 0.00001 0.08158 D14 -1.59787 0.00000 0.00001 -0.00006 -0.00005 -1.59792 D15 2.54296 0.00000 0.00001 -0.00009 -0.00008 2.54288 D16 0.49279 -0.00000 0.00001 -0.00009 -0.00008 0.49270 D17 1.44375 -0.00000 -0.00001 -0.00006 -0.00006 1.44369 D18 -0.69861 0.00000 -0.00000 -0.00009 -0.00009 -0.69870 D19 -2.74878 -0.00000 -0.00001 -0.00008 -0.00009 -2.74888 D20 -0.00459 -0.00000 -0.00002 0.00004 0.00002 -0.00457 D21 3.12966 -0.00000 -0.00002 0.00002 0.00000 3.12966 D22 -0.00235 0.00000 0.00001 -0.00003 -0.00001 -0.00236 D23 -3.13647 0.00000 0.00001 -0.00001 0.00000 -3.13646 D24 0.00854 -0.00000 -0.00001 0.00001 0.00000 0.00854 D25 -3.13521 -0.00000 -0.00001 0.00002 0.00001 -3.13520 D26 -0.00698 -0.00000 -0.00000 0.00000 -0.00000 -0.00698 D27 -3.13763 -0.00000 -0.00002 0.00002 0.00000 -3.13763 D28 0.01337 0.00000 0.00001 0.00002 0.00003 0.01340 D29 -3.14087 0.00000 0.00001 0.00004 0.00005 -3.14082 D30 0.88568 -0.00000 -0.00002 -0.00004 -0.00006 0.88562 D31 3.00945 0.00000 -0.00001 -0.00006 -0.00007 3.00939 D32 -1.15989 -0.00000 -0.00001 -0.00006 -0.00007 -1.15996 D33 3.01984 -0.00000 -0.00001 -0.00002 -0.00003 3.01981 D34 -1.13957 0.00000 0.00000 -0.00004 -0.00004 -1.13961 D35 0.97427 0.00000 -0.00000 -0.00003 -0.00004 0.97423 D36 -1.16878 -0.00000 -0.00002 -0.00002 -0.00004 -1.16882 D37 0.95499 0.00000 -0.00000 -0.00004 -0.00005 0.95495 D38 3.06883 0.00000 -0.00001 -0.00004 -0.00005 3.06878 D39 -1.01888 -0.00000 -0.00002 -0.00004 -0.00006 -1.01894 D40 1.10534 -0.00000 -0.00002 -0.00000 -0.00003 1.10531 D41 -3.11267 -0.00000 -0.00003 -0.00001 -0.00004 -3.11271 D42 -3.13863 -0.00000 -0.00002 -0.00003 -0.00006 -3.13869 D43 -1.01442 -0.00000 -0.00003 0.00001 -0.00002 -1.01443 D44 1.05076 -0.00000 -0.00003 -0.00000 -0.00003 1.05073 D45 1.04333 0.00000 -0.00001 -0.00004 -0.00005 1.04329 D46 -3.11564 0.00000 -0.00001 0.00000 -0.00001 -3.11564 D47 -1.05046 0.00000 -0.00001 -0.00001 -0.00002 -1.05048 D48 -0.03799 0.00000 -0.00001 0.00001 0.00000 -0.03799 D49 3.13868 0.00000 -0.00000 -0.00000 -0.00000 3.13868 D50 2.03995 -0.00000 -0.00002 0.00001 -0.00000 2.03995 D51 -1.06656 -0.00000 -0.00001 0.00000 -0.00001 -1.06656 D52 -2.13563 -0.00000 -0.00003 0.00002 -0.00001 -2.13564 D53 1.04105 -0.00000 -0.00002 0.00001 -0.00001 1.04103 D54 0.99652 -0.00000 -0.00003 -0.00007 -0.00009 0.99643 D55 3.09552 -0.00000 -0.00003 -0.00006 -0.00009 3.09543 D56 -1.08987 -0.00000 -0.00003 -0.00007 -0.00010 -1.08997 D57 -1.13170 0.00000 -0.00002 -0.00011 -0.00013 -1.13183 D58 0.96730 0.00000 -0.00003 -0.00011 -0.00013 0.96717 D59 3.06509 0.00000 -0.00002 -0.00011 -0.00014 3.06496 D60 3.07722 -0.00000 -0.00003 -0.00008 -0.00011 3.07711 D61 -1.10696 -0.00000 -0.00003 -0.00008 -0.00011 -1.10707 D62 0.99083 0.00000 -0.00002 -0.00009 -0.00011 0.99071 D63 2.36184 -0.00000 0.00000 0.00013 0.00013 2.36197 D64 -0.79166 0.00000 0.00002 0.00011 0.00013 -0.79153 D65 -1.78413 -0.00000 -0.00000 0.00016 0.00015 -1.78397 D66 1.34556 0.00000 0.00002 0.00013 0.00015 1.34571 D67 0.30013 -0.00000 0.00001 0.00013 0.00014 0.30027 D68 -2.85336 0.00000 0.00002 0.00011 0.00013 -2.85323 D69 -0.01350 -0.00000 -0.00001 -0.00004 -0.00004 -0.01354 D70 -3.14138 -0.00000 -0.00000 -0.00006 -0.00007 -3.14145 D71 3.10042 0.00000 0.00002 -0.00001 0.00001 3.10043 D72 -0.02746 0.00000 0.00002 -0.00003 -0.00001 -0.02747 D73 2.87454 0.00000 0.00005 -0.00003 0.00002 2.87456 D74 -0.26747 0.00000 0.00005 -0.00000 0.00005 -0.26742 D75 -0.28144 0.00000 0.00004 -0.00000 0.00004 -0.28140 D76 2.85974 0.00000 0.00004 0.00003 0.00007 2.85981 D77 3.12870 -0.00000 -0.00001 0.00004 0.00004 3.12873 D78 -0.03514 -0.00000 -0.00001 0.00003 0.00002 -0.03512 D79 -0.01248 -0.00000 -0.00001 0.00002 0.00001 -0.01247 D80 3.10687 -0.00000 -0.00001 0.00000 -0.00001 3.10686 D81 -3.13190 -0.00000 0.00000 -0.00004 -0.00004 -3.13194 D82 0.00363 0.00000 0.00001 -0.00001 0.00000 0.00363 D83 0.00929 0.00000 0.00000 -0.00002 -0.00002 0.00927 D84 -3.13837 0.00000 0.00001 0.00002 0.00003 -3.13834 D85 0.00647 0.00000 0.00001 -0.00001 0.00000 0.00647 D86 3.13769 0.00000 0.00001 -0.00001 -0.00000 3.13769 D87 -3.11311 0.00000 0.00001 0.00001 0.00002 -3.11310 D88 0.01811 0.00000 0.00001 0.00000 0.00001 0.01812 D89 3.14127 0.00000 0.00000 -0.00003 -0.00003 3.14124 D90 0.00287 0.00000 0.00000 -0.00001 -0.00000 0.00287 D91 0.00996 0.00000 0.00000 -0.00002 -0.00002 0.00994 D92 -3.12843 0.00000 0.00000 -0.00000 0.00000 -3.12843 D93 3.13878 -0.00000 -0.00001 0.00003 0.00002 3.13880 D94 -0.00091 -0.00000 -0.00002 0.00000 -0.00002 -0.00093 D95 -0.00602 -0.00000 -0.00001 0.00001 -0.00000 -0.00602 D96 3.13747 -0.00000 -0.00002 -0.00002 -0.00004 3.13744 D97 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D98 -3.13561 -0.00000 -0.00000 -0.00003 -0.00003 -3.13564 D99 3.13954 0.00000 0.00001 0.00003 0.00005 3.13959 D100 0.00407 -0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.10976 0.00000 0.00002 -0.00002 0.00000 -3.10976 D102 0.01953 -0.00000 0.00001 0.00000 0.00001 0.01954 D103 -0.00145 0.00000 0.00002 -0.00001 0.00001 -0.00144 D104 3.12784 0.00000 0.00001 0.00001 0.00002 3.12785 D105 -0.02516 -0.00000 -0.00003 0.00002 -0.00002 -0.02518 D106 3.10745 -0.00000 -0.00003 0.00000 -0.00003 3.10742 D107 -3.13266 -0.00000 -0.00003 0.00001 -0.00002 -3.13268 D108 -0.00005 -0.00000 -0.00003 -0.00001 -0.00003 -0.00008 D109 -3.14120 -0.00000 0.00000 0.00002 0.00002 -3.14118 D110 0.00205 0.00000 0.00001 0.00001 0.00002 0.00207 D111 0.01283 0.00000 0.00001 -0.00000 0.00001 0.01284 D112 -3.12710 0.00000 0.00002 -0.00001 0.00001 -3.12709 D113 -3.14098 -0.00000 -0.00001 -0.00001 -0.00002 -3.14101 D114 -0.00159 0.00000 -0.00000 -0.00001 -0.00002 -0.00161 D115 -0.00106 -0.00000 -0.00002 -0.00001 -0.00002 -0.00108 D116 3.13833 -0.00000 -0.00001 -0.00001 -0.00002 3.13832 D117 -0.00046 0.00000 0.00001 -0.00001 -0.00000 -0.00046 D118 3.14119 0.00000 0.00001 0.00001 0.00003 3.14122 D119 -3.13981 -0.00000 -0.00000 -0.00000 -0.00001 -3.13982 D120 0.00184 0.00000 0.00000 0.00002 0.00002 0.00186 D121 3.13378 0.00000 0.00002 0.00000 0.00002 3.13380 D122 0.00102 0.00000 0.00002 0.00001 0.00003 0.00105 D123 -0.00787 0.00000 0.00001 -0.00002 -0.00001 -0.00788 D124 -3.14063 0.00000 0.00001 -0.00001 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001045 0.000006 NO RMS Displacement 0.000202 0.000004 NO Predicted change in Energy=-5.819496D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989655 7.932445 6.655081 2 9 0 -2.048432 10.786437 2.831880 3 9 0 2.369416 9.510030 -0.033433 4 8 0 1.063229 8.401783 4.432387 5 7 0 1.116285 11.122696 5.115130 6 7 0 2.082124 10.826605 6.007411 7 7 0 2.796835 12.409011 4.554945 8 7 0 -0.504029 7.371613 6.474161 9 7 0 3.790490 4.335933 11.992699 10 6 0 3.064056 11.625150 5.630633 11 6 0 1.562829 12.058985 4.254351 12 6 0 -0.124468 10.393446 5.118226 13 6 0 -0.076255 9.167852 4.167923 14 6 0 -1.366565 8.305746 4.350745 15 6 0 -1.345649 7.084328 3.426956 16 6 0 -1.491336 7.859205 5.778536 17 6 0 -2.204547 7.261777 8.025138 18 6 0 -0.879927 7.033715 7.754546 19 6 0 3.001955 4.798385 11.275861 20 6 0 0.115736 6.469288 8.673818 21 6 0 -0.119653 6.404882 10.053529 22 6 0 0.820830 5.856466 10.908802 23 6 0 2.028375 5.364970 10.395408 24 6 0 2.278200 5.434702 9.019467 25 6 0 1.329041 5.981967 8.171447 26 6 0 0.036572 9.654025 2.730874 27 6 0 1.163685 9.344256 1.971393 28 6 0 1.277842 9.821967 0.674911 29 6 0 0.301211 10.612621 0.089005 30 6 0 -0.827858 10.929936 0.836490 31 6 0 -0.939428 10.449724 2.130179 32 1 0 4.008069 11.646822 6.157545 33 1 0 0.960522 12.445349 3.443461 34 1 0 0.944283 8.018526 5.319530 35 1 0 -2.230683 8.930590 4.106747 36 1 0 -2.751956 7.052222 8.932725 37 1 0 -1.039036 6.805928 10.468440 38 1 0 0.634224 5.812759 11.976564 39 1 0 3.215207 5.057295 8.623889 40 1 0 1.517078 6.032425 7.104730 41 1 0 1.949380 8.739732 2.406682 42 1 0 0.429675 10.968827 -0.926752 43 1 0 -1.624472 11.544529 0.431998 44 1 0 -0.941751 11.060924 4.837211 45 1 0 -0.279855 10.058300 6.145529 46 1 0 -0.449871 6.490576 3.621059 47 1 0 -2.227670 6.459987 3.591961 48 1 0 -1.333408 7.398275 2.380145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862925 0.000000 3 F 8.714622 5.418175 0.000000 4 O 4.646129 4.234457 4.783083 0.000000 5 N 5.422906 3.916853 5.538838 2.805765 0.000000 6 N 5.875252 5.210287 6.189321 3.065714 1.347842 7 N 7.611418 5.392430 5.444262 4.367869 2.189214 8 N 2.554526 5.226128 7.428209 2.772433 4.306159 9 N 9.348552 12.634184 13.168848 9.007075 10.025591 10 C 7.164704 5.888462 6.085877 3.978591 2.076538 11 C 6.596738 4.084606 5.053004 3.695459 1.347953 12 C 4.077714 3.013877 5.791328 2.418206 1.439196 13 C 4.024934 2.879984 4.873374 1.398294 2.478058 14 C 2.843192 2.987594 5.884630 2.433062 3.831976 15 C 3.720598 3.814922 5.626725 2.923915 5.021899 16 C 1.737428 4.190683 7.170049 2.938079 4.229678 17 C 1.715590 6.278338 9.535007 4.988570 5.865388 18 C 2.543126 6.299282 8.794485 4.084630 5.260337 19 C 8.189831 11.517985 12.267837 7.973473 9.028138 20 C 3.982409 7.579554 9.494283 4.756261 5.943027 21 C 4.703170 8.664319 10.843625 6.081452 6.940685 22 C 6.076481 9.888071 11.639551 6.962855 7.834993 23 C 6.764806 10.159705 11.227580 6.761018 7.865409 24 C 6.291211 9.254569 9.928324 5.596519 6.996225 25 C 4.975427 7.937332 8.991644 4.461697 5.984433 26 C 5.246074 2.374827 3.619985 2.348889 3.001242 27 C 6.417194 3.624640 2.345335 2.637203 3.612227 28 C 7.585793 4.080051 1.338129 4.022637 4.629637 29 C 7.818344 3.615854 2.346949 4.932894 5.117270 30 C 6.893063 2.343496 3.604922 4.785211 4.703574 31 C 5.569099 1.354861 4.063581 3.674896 3.686297 32 H 7.938028 6.962866 6.751242 4.709408 3.118292 33 H 6.803286 3.489960 4.763389 4.164006 2.137323 34 H 4.155356 4.775571 5.736706 0.973682 3.115644 35 H 2.840130 2.258909 6.215927 3.351945 4.126060 36 H 2.453356 7.187462 10.614201 6.052272 6.790146 37 H 4.428957 8.670662 11.367456 6.587884 7.206791 38 H 6.778181 10.749853 12.685453 7.987596 8.689481 39 H 7.116390 9.699295 9.771972 5.778001 7.314776 40 H 4.911507 7.319203 7.985837 3.600174 5.479964 41 H 6.564654 4.511352 2.593058 2.236729 3.702466 42 H 8.854131 4.505729 2.586253 5.975908 6.082717 43 H 7.323772 2.552230 4.506324 5.753581 5.442556 44 H 4.157637 2.306824 6.090343 3.354826 2.077635 45 H 3.481655 3.826005 6.745281 2.735467 2.035650 46 H 4.211268 4.651088 5.515504 2.569132 5.112888 47 H 3.483024 4.396365 6.601473 3.912405 5.936577 48 H 4.615579 3.492130 4.898548 3.310981 5.229957 6 7 8 9 10 6 N 0.000000 7 N 2.263731 0.000000 8 N 4.340853 6.320954 0.000000 9 N 8.992831 11.021893 7.623156 0.000000 10 C 1.320540 1.357553 5.615633 9.702385 0.000000 11 C 2.204914 1.317439 5.583091 11.157510 2.082317 12 C 2.418124 3.593577 3.333781 9.963871 3.456347 13 C 3.285388 4.348510 2.954353 9.976286 4.247280 14 C 4.581782 5.849135 2.474969 10.037634 5.682161 15 C 5.693243 6.839940 3.174321 10.358839 6.702295 16 C 4.650533 6.370739 1.302465 8.884084 5.912344 17 C 5.929146 7.971830 2.304204 7.761608 7.247817 18 C 5.119789 7.256020 1.376539 6.859502 6.414614 19 C 8.058666 10.155512 6.478406 1.161682 8.858735 20 C 5.473812 7.709326 2.456988 5.391659 6.673566 21 C 6.385180 8.648115 3.727491 4.830129 7.546470 22 C 7.093432 9.338733 4.870006 3.507953 8.134424 23 C 7.006202 9.182595 5.080932 2.591390 7.935085 24 C 6.179283 8.297103 4.239222 3.512039 7.100944 25 C 5.359170 7.519335 2.858679 4.834265 6.427404 26 C 4.036696 4.305372 4.417448 11.320574 4.632449 27 C 4.396627 4.328354 5.191099 11.506953 4.712104 28 C 5.485592 4.904569 6.542980 12.825844 5.567872 29 C 6.184252 5.422156 7.205745 13.902151 6.274406 30 C 5.934399 5.399348 6.674568 13.757580 6.214026 31 C 4.929984 4.866000 5.341771 12.530757 5.446346 32 H 2.098705 2.148568 6.223880 9.356574 1.081326 33 H 3.232980 2.146803 6.088747 12.118614 3.143454 34 H 3.106954 4.826271 1.961957 8.135943 4.194991 35 H 5.080128 6.129946 3.319095 10.934058 6.133282 36 H 6.794980 8.868440 3.346599 7.716558 8.101943 37 H 6.768180 9.004325 4.069460 5.634586 7.966470 38 H 7.928798 10.162079 5.831130 3.484722 8.941969 39 H 6.435431 8.413030 4.879560 3.492877 7.219359 40 H 4.950510 6.985702 2.505177 5.651435 5.987043 41 H 4.163881 4.335530 4.943212 10.708634 4.467885 42 H 7.129757 6.142197 8.281622 14.906461 7.097184 43 H 6.733461 6.106879 7.428078 14.660677 7.001042 44 H 3.250860 3.984223 4.059830 10.900487 4.122421 45 H 2.487632 4.185907 2.715979 9.137975 3.728522 46 H 5.559390 6.814771 2.986528 9.628473 6.538341 47 H 6.593639 7.846265 3.479810 10.549988 7.670558 48 H 6.047839 6.848075 4.177265 11.315186 6.911572 11 12 13 14 15 11 C 0.000000 12 C 2.523345 0.000000 13 C 3.324562 1.551607 0.000000 14 C 4.762084 2.547612 1.562546 0.000000 15 C 5.821601 3.911770 2.549797 1.531563 0.000000 16 C 5.411951 2.954101 2.511789 1.501184 2.480239 17 C 7.171134 4.752286 4.800090 3.910659 4.681076 18 C 6.593311 4.336898 4.250211 3.666162 4.352871 19 C 10.202401 8.887952 8.893279 8.907457 9.259185 20 C 7.271209 5.300844 5.255683 4.925318 5.481193 21 C 8.272248 6.345540 6.502019 6.139204 6.773195 22 C 9.127076 7.416774 7.563696 7.334288 7.885384 23 C 9.096106 7.600589 7.594271 7.530720 7.930924 24 C 8.191411 6.751417 6.558761 6.582111 6.865109 25 C 7.233840 5.558417 5.305934 5.221496 5.556920 26 C 3.230212 2.504422 1.521250 2.531922 2.999735 27 C 3.569450 3.558469 2.528500 3.625187 3.677322 28 C 4.230586 4.694264 3.802969 4.775308 4.685203 29 C 4.586258 5.051961 4.343663 5.124995 5.128637 30 C 4.321100 4.372167 3.842953 4.418887 4.665547 31 C 3.655560 3.097702 2.557472 3.116087 3.629399 32 H 3.125895 4.441733 5.175480 6.581338 7.545513 33 H 1.081478 2.862228 3.513081 4.834750 5.836030 34 H 4.224040 2.612087 1.920585 2.522115 3.114218 35 H 4.919287 2.756662 2.168317 1.093921 2.157332 36 H 8.097668 5.711206 5.859916 4.948250 5.682624 37 H 8.542787 6.506267 6.797217 6.307371 7.053652 38 H 9.975480 8.282215 8.528558 8.268691 8.867501 39 H 8.417059 7.205387 6.898263 7.057254 7.205441 40 H 6.666797 5.065509 4.581970 4.589970 4.777837 41 H 3.818474 3.793164 2.718171 3.868232 3.826035 42 H 5.414454 6.097533 5.427263 6.178224 6.098843 43 H 5.003392 5.053290 4.690704 5.090462 5.379675 44 H 2.758400 1.091993 2.186494 2.829863 4.238546 45 H 3.312820 1.091705 2.178366 2.733795 4.167861 46 H 5.954762 4.192826 2.757980 2.160466 1.092079 47 H 6.793778 4.714345 3.506116 2.173495 1.093155 48 H 5.798539 4.234345 2.812114 2.169762 1.092944 16 17 18 19 20 16 C 0.000000 17 C 2.431628 0.000000 18 C 2.227076 1.371076 0.000000 19 C 7.731679 6.613861 5.697839 0.000000 20 C 3.591268 2.536245 1.467987 4.229989 0.000000 21 C 4.719336 3.032395 2.501754 3.717440 1.401128 22 C 5.972998 4.409458 3.771979 2.451851 2.422367 23 C 6.318630 5.209000 4.268148 1.429711 2.800282 24 C 5.530935 4.941853 3.759074 2.453576 2.422001 25 C 4.147840 3.761059 2.481839 3.719797 1.400702 26 C 3.852807 6.226933 5.739623 10.265843 6.742952 27 C 4.873279 7.233916 6.554373 10.517476 7.367913 28 C 6.129255 8.526866 7.908953 11.857027 8.750626 29 C 6.570029 8.971577 8.541906 12.893607 9.534182 30 C 5.856057 8.187022 7.939946 12.698183 9.067053 31 C 4.508425 6.820123 6.580741 11.450574 7.731523 32 H 6.688284 7.830270 6.908232 8.608747 6.949011 33 H 5.700605 7.607815 7.159503 11.135080 7.986464 34 H 2.483608 4.219967 3.197952 7.076807 3.786539 35 H 2.118816 4.259039 4.327714 9.790394 5.694017 36 H 3.491317 1.080409 2.212000 6.608900 2.937772 37 H 4.827957 2.745166 2.728081 4.583860 2.160439 38 H 6.864509 5.076616 4.648529 2.669474 3.407050 39 H 6.172380 5.881494 4.629483 2.673101 3.406308 40 H 3.761179 4.026034 2.677774 4.596308 2.148638 41 H 4.897270 7.141885 6.286105 9.762401 6.913332 42 H 7.636813 10.040801 9.621075 13.913833 10.607326 43 H 6.494983 8.736946 8.632583 13.583212 9.834327 44 H 3.382180 5.117720 4.973236 9.809609 6.076262 45 H 2.537398 3.880453 3.478093 8.047192 4.407919 46 H 2.759076 4.803078 4.191141 8.565898 5.084362 47 H 2.698353 4.505159 4.412787 9.442045 5.596151 48 H 3.433141 5.713446 5.405805 10.231743 6.524825 21 22 23 24 25 21 C 0.000000 22 C 1.384471 0.000000 23 C 2.410876 1.401180 0.000000 24 C 2.785719 2.423097 1.400175 0.000000 25 C 2.412427 2.786959 2.411588 1.385474 0.000000 26 C 8.012653 9.050691 9.006018 7.897720 6.689867 27 C 8.695275 9.599974 9.356626 8.136468 7.054999 28 C 10.079084 10.984834 10.719897 9.480529 8.422961 29 C 10.824691 11.830428 11.693711 10.510589 9.371514 30 C 10.292302 11.397795 11.423652 10.334714 9.106932 31 C 8.933770 10.062840 10.147738 9.108560 7.848805 32 H 7.726236 8.140096 7.832008 7.055032 6.582065 33 H 9.019258 9.958123 9.980062 9.054131 8.016543 34 H 5.113370 5.994139 5.829336 4.705849 3.525485 35 H 6.797048 8.064113 8.390500 7.529016 6.155307 36 H 2.933304 4.254352 5.276157 5.284540 4.287136 37 H 1.085475 2.134127 3.389794 3.870897 3.400424 38 H 2.148721 1.084826 2.155046 3.404409 3.871732 39 H 3.870549 3.404782 2.154417 1.084850 2.148800 40 H 3.393085 3.871264 3.396393 2.145413 1.084338 41 H 8.258734 9.048364 8.672659 7.400019 6.420484 42 H 11.903694 12.898433 12.733828 11.531299 10.414167 43 H 11.011553 12.169510 12.280056 11.238570 9.978197 44 H 7.040209 8.188852 8.494651 7.714514 6.486096 45 H 5.352158 6.446370 6.739195 6.015050 4.827980 46 H 6.441511 7.424822 7.300719 6.140037 4.912153 47 H 6.796957 7.949450 8.099375 7.128247 5.818109 48 H 7.832040 8.930616 8.926385 7.808964 6.529452 26 27 28 29 30 26 C 0.000000 27 C 1.393970 0.000000 28 C 2.407476 1.386400 0.000000 29 C 2.822838 2.428167 1.386445 0.000000 30 C 2.442106 2.787226 2.384885 1.390762 0.000000 31 C 1.395188 2.381251 2.725467 2.394183 1.384443 32 H 5.611247 5.560234 6.390892 7.185927 7.225907 33 H 3.025384 3.438755 3.827231 3.878912 3.505863 34 H 3.193734 3.607731 4.993610 5.873778 5.631557 35 H 2.748969 4.031450 4.988166 5.038052 4.081652 36 H 7.280675 8.309381 9.596991 10.010477 9.180841 37 H 8.314957 9.137555 10.506076 11.136420 10.479814 38 H 10.029720 10.623335 12.008969 12.824337 12.346028 39 H 8.121654 8.175725 9.467931 10.592321 10.558308 40 H 5.868432 6.119172 7.467291 8.466223 8.293080 41 H 2.144730 1.082701 2.149703 3.405261 3.869825 42 H 3.906592 3.402535 2.144761 1.084043 2.166085 43 H 3.408505 3.871015 3.383733 2.166645 1.084404 44 H 2.715352 3.948762 4.877125 4.928630 4.004484 45 H 3.453033 4.474046 5.692973 6.109533 5.407953 46 H 3.322117 3.669938 4.771052 5.480034 5.254009 47 H 4.008759 4.737778 5.665748 5.992521 5.434385 48 H 2.662380 3.192082 3.949776 4.272391 3.887298 31 32 33 34 35 31 C 0.000000 32 H 6.490797 0.000000 33 H 3.052382 4.158297 0.000000 34 H 4.430694 4.822197 4.807979 0.000000 35 H 2.807477 7.106738 4.793461 3.518965 0.000000 36 H 7.816835 8.631913 8.544023 5.258432 5.204811 37 H 9.100207 8.215312 9.227764 5.649356 6.812148 38 H 10.996777 8.903938 10.812565 7.019803 8.936586 39 H 9.407845 7.080491 9.300741 4.984453 8.066270 40 H 7.091764 6.214793 7.405420 2.731233 5.606512 41 H 3.368344 5.172847 3.972952 3.164655 4.516589 42 H 3.389504 7.965666 4.643348 6.927131 6.047150 43 H 2.133471 8.032301 4.069715 6.551272 4.550159 44 H 2.775175 5.156285 2.734559 3.611917 2.594851 45 H 4.087944 4.572728 3.812835 2.518227 3.038766 46 H 4.258784 7.272816 6.122096 2.676397 3.059551 47 H 4.440087 8.507051 6.783154 3.933806 2.523666 48 H 3.086915 7.800658 5.644972 3.769956 2.476741 36 37 38 39 40 36 H 0.000000 37 H 2.313694 0.000000 38 H 4.718839 2.461833 0.000000 39 H 6.299377 4.955671 4.297979 0.000000 40 H 4.754598 4.294948 4.956051 2.478379 0.000000 41 H 8.218241 8.812615 10.093535 7.335961 5.439490 42 H 11.075733 12.220362 13.896850 11.572387 9.489743 43 H 9.680619 11.114281 13.085560 11.515805 9.207496 44 H 6.009972 7.058697 8.999849 8.225739 6.039312 45 H 4.787092 5.462768 7.270565 6.585422 4.511841 46 H 5.816257 6.879913 8.452760 6.365171 4.026755 47 H 5.399016 6.987023 8.883181 7.544054 5.152232 48 H 6.713295 8.115297 9.923541 8.071828 5.684410 41 42 43 44 45 41 H 0.000000 42 H 4.288374 0.000000 43 H 4.953653 2.529259 0.000000 44 H 4.433288 5.925585 4.483958 0.000000 45 H 4.548307 7.165867 6.054858 1.776248 0.000000 46 H 3.505683 6.442896 6.090339 4.754898 4.373844 47 H 4.904067 6.914470 6.016791 4.936888 4.823127 48 H 3.546393 5.176183 4.590361 4.427817 4.729041 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773251 1.774426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340514 0.0735379 0.0657708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5061655231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4687503623 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000131 -0.000077 0.000097 Rot= 1.000000 0.000003 0.000001 -0.000004 Ang= 0.00 deg. B after Tr= 0.000154 -0.000088 0.000103 Rot= 1.000000 0.000003 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.88D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003471 -0.000001674 -0.000003216 2 9 -0.000000784 -0.000000955 0.000000155 3 9 0.000002891 0.000000687 -0.000000520 4 8 0.000004858 -0.000001717 -0.000000209 5 7 -0.000000399 0.000005890 -0.000004822 6 7 0.000006133 0.000000640 -0.000005662 7 7 0.000005273 0.000000517 -0.000000378 8 7 -0.000005628 0.000003208 -0.000006892 9 7 -0.000002012 0.000000775 -0.000000808 10 6 -0.000007016 -0.000002025 0.000007797 11 6 -0.000008501 -0.000008714 0.000005603 12 6 0.000000697 -0.000001763 0.000002787 13 6 -0.000002586 0.000003402 0.000001952 14 6 -0.000002473 0.000002321 -0.000002896 15 6 -0.000002326 -0.000003768 -0.000000728 16 6 0.000010784 -0.000005350 0.000005936 17 6 -0.000002580 -0.000000011 0.000006169 18 6 0.000000339 0.000001533 -0.000010157 19 6 0.000000815 -0.000000174 -0.000000266 20 6 0.000003530 -0.000003164 0.000000794 21 6 -0.000001711 0.000000066 0.000002481 22 6 0.000002719 -0.000002616 0.000000463 23 6 -0.000000618 0.000000539 0.000001061 24 6 -0.000001000 0.000001989 -0.000001155 25 6 0.000003463 0.000000093 -0.000000543 26 6 0.000000529 0.000001089 -0.000000534 27 6 -0.000002465 -0.000000179 0.000001647 28 6 -0.000000687 0.000001528 -0.000000211 29 6 0.000001606 0.000000824 -0.000001226 30 6 -0.000000328 -0.000001249 -0.000000252 31 6 0.000003113 -0.000000187 0.000001823 32 1 -0.000000055 0.000002002 0.000000894 33 1 -0.000001748 0.000001925 -0.000001746 34 1 0.000000037 0.000001111 0.000000693 35 1 -0.000000951 0.000001151 -0.000001098 36 1 0.000001148 -0.000000849 0.000000133 37 1 -0.000002303 0.000000199 -0.000001324 38 1 -0.000000981 -0.000000228 0.000000264 39 1 -0.000001518 0.000000249 0.000000294 40 1 -0.000001054 -0.000000408 0.000002210 41 1 0.000001875 -0.000000277 0.000001468 42 1 -0.000000046 0.000000335 0.000000552 43 1 -0.000000140 0.000000812 -0.000000087 44 1 -0.000001451 -0.000000207 -0.000001273 45 1 -0.000000507 0.000001383 0.000000203 46 1 0.000000916 0.000000192 0.000000149 47 1 0.000003298 0.000001927 -0.000000862 48 1 0.000001316 -0.000000873 0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010784 RMS 0.000002867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010098 RMS 0.000001661 Search for a local minimum. Step number 225 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 DE= 1.34D-09 DEPred=-5.82D-10 R=-2.31D+00 Trust test=-2.31D+00 RLast= 6.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00086 0.00164 0.00264 0.00335 0.00368 Eigenvalues --- 0.00578 0.00660 0.00930 0.01222 0.01334 Eigenvalues --- 0.01432 0.01564 0.01668 0.01779 0.01801 Eigenvalues --- 0.01923 0.01998 0.02025 0.02042 0.02068 Eigenvalues --- 0.02120 0.02162 0.02180 0.02196 0.02217 Eigenvalues --- 0.02279 0.02307 0.02344 0.02409 0.02461 Eigenvalues --- 0.02748 0.03102 0.03511 0.03851 0.04289 Eigenvalues --- 0.04552 0.04850 0.04890 0.05037 0.05279 Eigenvalues --- 0.05347 0.05500 0.05548 0.06275 0.06747 Eigenvalues --- 0.07034 0.07414 0.07578 0.08587 0.10528 Eigenvalues --- 0.11076 0.11543 0.12068 0.13385 0.13544 Eigenvalues --- 0.13819 0.14144 0.14327 0.14619 0.15030 Eigenvalues --- 0.15254 0.15562 0.15626 0.15772 0.15961 Eigenvalues --- 0.16705 0.17591 0.18276 0.18532 0.18871 Eigenvalues --- 0.19903 0.20662 0.20941 0.21574 0.21819 Eigenvalues --- 0.22095 0.22242 0.22280 0.22874 0.23455 Eigenvalues --- 0.23772 0.24023 0.24772 0.25234 0.25821 Eigenvalues --- 0.26568 0.27277 0.28196 0.28580 0.29007 Eigenvalues --- 0.29846 0.31231 0.31716 0.31982 0.32868 Eigenvalues --- 0.33157 0.33574 0.34255 0.34299 0.34440 Eigenvalues --- 0.34680 0.34921 0.35211 0.35291 0.35660 Eigenvalues --- 0.35885 0.36050 0.36157 0.36728 0.36973 Eigenvalues --- 0.37208 0.37556 0.37756 0.39261 0.39880 Eigenvalues --- 0.41287 0.41331 0.42765 0.42926 0.44253 Eigenvalues --- 0.44671 0.45573 0.46556 0.46811 0.47171 Eigenvalues --- 0.47322 0.47979 0.48587 0.49166 0.49640 Eigenvalues --- 0.50226 0.50936 0.51854 0.54072 0.55109 Eigenvalues --- 0.57210 0.62883 1.24806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.35620022D-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=T Rises=F RFO-DIIS coefs: 0.12501 0.87499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020189 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28326 0.00000 0.00001 0.00000 0.00001 3.28327 R2 3.24199 0.00000 0.00001 0.00001 0.00001 3.24201 R3 2.56032 0.00000 0.00001 -0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64239 0.00000 0.00001 0.00000 0.00001 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54726 -0.00001 -0.00002 0.00000 -0.00002 2.54724 R9 2.71969 -0.00000 -0.00001 0.00000 -0.00000 2.71968 R10 2.49546 -0.00001 -0.00002 0.00000 -0.00001 2.49545 R11 2.56540 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48960 0.00001 0.00002 -0.00000 0.00001 2.48961 R13 2.46130 -0.00001 -0.00002 0.00001 -0.00002 2.46129 R14 2.60128 -0.00000 -0.00001 -0.00000 -0.00001 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00001 -0.00000 0.00001 2.04370 R18 2.93211 -0.00000 -0.00001 -0.00000 -0.00001 2.93210 R19 2.06357 0.00000 0.00001 -0.00000 0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R21 2.95278 0.00000 0.00001 -0.00000 0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 0.00000 2.06721 R26 2.06373 0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00001 -0.00000 -0.00001 2.06576 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00001 0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77409 0.00000 0.00001 0.00000 0.00001 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00001 0.00000 0.00001 2.64775 R34 2.64694 -0.00000 -0.00001 0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00001 0.00001 -0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61817 -0.00000 -0.00001 0.00000 -0.00001 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00001 0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00001 2.63652 R45 2.61992 0.00000 -0.00000 0.00001 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00001 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00001 -0.00001 0.00000 2.61622 R51 2.04923 0.00000 0.00001 -0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 0.00000 0.00000 1.86338 A3 1.91553 0.00000 0.00001 -0.00001 0.00000 1.91553 A4 2.10022 -0.00000 -0.00001 0.00001 -0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78417 -0.00000 -0.00001 0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 -0.00001 0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12028 0.00000 0.00001 0.00000 0.00001 2.12029 A11 2.14883 -0.00000 -0.00001 0.00000 -0.00001 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14416 0.00000 0.00002 -0.00001 0.00001 2.14417 A14 2.21157 -0.00000 -0.00002 0.00001 -0.00001 2.21157 A15 1.95210 -0.00000 -0.00001 0.00000 -0.00001 1.95209 A16 1.91236 0.00000 -0.00001 0.00001 -0.00000 1.91235 A17 1.85489 0.00000 0.00001 -0.00000 0.00001 1.85490 A18 1.92672 0.00000 -0.00001 -0.00001 -0.00002 1.92671 A19 1.91587 0.00000 0.00002 0.00000 0.00003 1.91590 A20 1.89999 -0.00000 -0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00001 0.00000 0.00001 1.92009 A22 1.92680 0.00000 -0.00000 0.00001 0.00001 1.92681 A23 1.86849 -0.00000 -0.00001 -0.00000 -0.00001 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90544 -0.00000 0.00001 -0.00001 -0.00001 1.90543 A26 1.92634 0.00000 -0.00000 0.00001 0.00000 1.92634 A27 1.93709 0.00000 0.00001 0.00000 0.00001 1.93710 A28 1.92201 -0.00000 -0.00002 -0.00001 -0.00003 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 0.00000 1.88710 A30 1.91515 -0.00000 -0.00002 -0.00000 -0.00002 1.91513 A31 1.90899 -0.00000 0.00001 0.00001 0.00002 1.90900 A32 1.89273 0.00000 0.00002 0.00000 0.00002 1.89275 A33 1.91515 -0.00000 0.00000 -0.00001 -0.00001 1.91514 A34 1.93202 -0.00000 -0.00001 0.00000 -0.00001 1.93201 A35 1.92707 0.00000 0.00001 -0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 -0.00001 0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00001 1.89407 A39 1.98236 0.00000 0.00001 -0.00000 0.00001 1.98236 A40 2.14002 0.00000 0.00000 0.00001 0.00001 2.14003 A41 2.16075 -0.00001 -0.00001 -0.00001 -0.00002 2.16073 A42 1.92788 -0.00000 -0.00001 -0.00000 -0.00001 1.92787 A43 2.11158 0.00000 0.00002 -0.00000 0.00002 2.11160 A44 2.24340 -0.00000 -0.00001 0.00000 -0.00001 2.24339 A45 1.98949 0.00000 0.00001 -0.00000 0.00001 1.98950 A46 2.08477 0.00000 0.00001 -0.00000 0.00001 2.08477 A47 2.20885 -0.00000 -0.00002 0.00000 -0.00002 2.20883 A48 2.11808 -0.00000 -0.00000 0.00000 0.00000 2.11808 A49 2.09057 0.00000 -0.00000 -0.00000 -0.00001 2.09056 A50 2.07454 0.00000 0.00001 -0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00001 -0.00000 -0.00001 2.10877 A52 2.09637 -0.00000 -0.00001 0.00000 -0.00001 2.09636 A53 2.07783 0.00000 0.00002 -0.00000 0.00002 2.07784 A54 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A55 2.10267 0.00000 -0.00000 0.00000 -0.00000 2.10267 A56 2.08834 0.00000 0.00001 -0.00000 0.00000 2.08835 A57 2.09466 0.00000 -0.00000 0.00000 0.00000 2.09466 A58 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09832 A59 2.09019 0.00000 0.00001 -0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 -0.00001 0.00000 -0.00000 2.10752 A64 2.07928 -0.00000 -0.00001 0.00000 -0.00001 2.07927 A65 2.09637 0.00000 0.00001 -0.00000 0.00001 2.09638 A66 2.09859 -0.00000 0.00001 -0.00001 -0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 0.00000 -0.00000 2.13779 A68 2.04630 0.00000 -0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 0.00000 -0.00000 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07586 0.00000 -0.00000 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-0.00107 D116 3.13832 0.00000 0.00001 -0.00001 0.00001 3.13833 D117 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00046 D118 3.14122 -0.00000 -0.00002 0.00001 -0.00001 3.14120 D119 -3.13982 0.00000 0.00001 -0.00000 0.00001 -3.13982 D120 0.00186 -0.00000 -0.00002 0.00000 -0.00002 0.00184 D121 3.13380 0.00000 -0.00002 0.00001 -0.00000 3.13380 D122 0.00105 -0.00000 -0.00003 0.00001 -0.00001 0.00103 D123 -0.00788 0.00000 0.00001 0.00001 0.00002 -0.00786 D124 -3.14063 0.00000 -0.00000 0.00001 0.00001 -3.14062 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001054 0.000006 NO RMS Displacement 0.000202 0.000004 NO Predicted change in Energy=-1.967304D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989582 7.932682 6.655198 2 9 0 -2.048460 10.786311 2.831775 3 9 0 2.369598 9.510072 -0.033295 4 8 0 1.063260 8.401870 4.432475 5 7 0 1.116150 11.122840 5.115051 6 7 0 2.082054 10.826806 6.007282 7 7 0 2.796582 12.409275 4.554801 8 7 0 -0.504011 7.371622 6.474171 9 7 0 3.790333 4.335375 11.992551 10 6 0 3.063899 11.625437 5.630485 11 6 0 1.562584 12.059154 4.254258 12 6 0 -0.124552 10.393507 5.118203 13 6 0 -0.076255 9.167880 4.167954 14 6 0 -1.366543 8.305731 4.350765 15 6 0 -1.345537 7.084245 3.427069 16 6 0 -1.491308 7.859258 5.778580 17 6 0 -2.204448 7.262050 8.025267 18 6 0 -0.879869 7.033833 7.754593 19 6 0 3.001854 4.797978 11.275751 20 6 0 0.115775 6.469312 8.673839 21 6 0 -0.119555 6.404977 10.053566 22 6 0 0.820888 5.856426 10.908800 23 6 0 2.028329 5.364735 10.395349 24 6 0 2.278097 5.434413 9.019395 25 6 0 1.328983 5.981805 8.171414 26 6 0 0.036607 9.654006 2.730894 27 6 0 1.163767 9.344270 1.971472 28 6 0 1.277964 9.821959 0.674984 29 6 0 0.301318 10.612544 0.089009 30 6 0 -0.827805 10.929814 0.836434 31 6 0 -0.939404 10.449637 2.130133 32 1 0 4.007933 11.647192 6.157359 33 1 0 0.960216 12.445486 3.443393 34 1 0 0.944311 8.018633 5.319626 35 1 0 -2.230678 8.930530 4.106705 36 1 0 -2.751807 7.052599 8.932908 37 1 0 -1.038865 6.806171 10.468504 38 1 0 0.634325 5.812760 11.976572 39 1 0 3.215015 5.056837 8.623772 40 1 0 1.516955 6.032201 7.104685 41 1 0 1.949479 8.739807 2.406821 42 1 0 0.429805 10.968732 -0.926751 43 1 0 -1.624430 11.544362 0.431893 44 1 0 -0.941880 11.060912 4.837142 45 1 0 -0.279917 10.058420 6.145528 46 1 0 -0.449778 6.490510 3.621313 47 1 0 -2.227573 6.459925 3.592035 48 1 0 -1.333181 7.398109 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862867 0.000000 3 F 8.714638 5.418177 0.000000 4 O 4.646092 4.234454 4.783067 0.000000 5 N 5.422748 3.916804 5.538738 2.805778 0.000000 6 N 5.875137 5.210243 6.189106 3.065660 1.347844 7 N 7.611258 5.392334 5.444108 4.367913 2.189212 8 N 2.554530 5.226134 7.428170 2.772412 4.306247 9 N 9.348540 12.634314 13.168786 9.007111 10.026013 10 C 7.164574 5.888389 6.085657 3.978589 2.076536 11 C 6.596553 4.084511 5.052940 3.695513 1.347944 12 C 4.077550 3.013880 5.791301 2.418210 1.439194 13 C 4.024869 2.879980 4.873375 1.398299 2.478042 14 C 2.843208 2.987577 5.884656 2.433077 3.831971 15 C 3.720692 3.814940 5.626809 2.923915 5.021896 16 C 1.737434 4.190670 7.170053 2.938068 4.229666 17 C 1.715596 6.278305 9.534984 4.988513 5.865273 18 C 2.543125 6.299272 8.794429 4.084573 5.260347 19 C 8.189822 11.518096 12.267767 7.973494 9.028510 20 C 3.982412 7.579584 9.494214 4.756224 5.943151 21 C 4.703174 8.664354 10.843535 6.081389 6.940759 22 C 6.076483 9.888137 11.639462 6.962816 7.835166 23 C 6.764799 10.159791 11.227506 6.761021 7.865710 24 C 6.291201 9.254650 9.928271 5.596557 6.996587 25 C 4.975423 7.937388 8.991595 4.461724 5.984722 26 C 5.246041 2.374824 3.619987 2.348882 3.001182 27 C 6.417178 3.624638 2.345338 2.637187 3.612155 28 C 7.585795 4.080051 1.338132 4.022623 4.629543 29 C 7.818346 3.615856 2.346953 4.932884 5.117172 30 C 6.893047 2.343497 3.604925 4.785201 4.703486 31 C 5.569067 1.354863 4.063582 3.674888 3.686223 32 H 7.937925 6.962795 6.750971 4.709399 3.118294 33 H 6.803088 3.489852 4.763441 4.164101 2.137322 34 H 4.155316 4.775575 5.736689 0.973682 3.115683 35 H 2.840151 2.258887 6.215948 3.351960 4.126044 36 H 2.453374 7.187428 10.614177 6.052203 6.789992 37 H 4.428953 8.670664 11.367342 6.587778 7.206745 38 H 6.778185 10.749923 12.685353 7.987544 8.689624 39 H 7.116375 9.699395 9.771941 5.778084 7.315241 40 H 4.911491 7.319255 7.985821 3.600260 5.480319 41 H 6.564639 4.511350 2.593062 2.236708 3.702404 42 H 8.854138 4.505728 2.586262 5.975898 6.082614 43 H 7.323756 2.552230 4.506329 5.753573 5.442465 44 H 4.157431 2.306820 6.090332 3.354825 2.077633 45 H 3.481495 3.826033 6.745255 2.735477 2.035652 46 H 4.211285 4.651135 5.515686 2.569157 5.112912 47 H 3.483194 4.396327 6.601545 3.912426 5.936568 48 H 4.615704 3.492194 4.898581 3.310914 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340969 6.321063 0.000000 9 N 8.993349 11.022501 7.623168 0.000000 10 C 1.320534 1.357555 5.615757 9.703020 0.000000 11 C 2.204909 1.317445 5.583170 11.157993 2.082320 12 C 2.418123 3.593573 3.333830 9.964133 3.456343 13 C 3.285341 4.348504 2.954345 9.976368 4.247253 14 C 4.581778 5.849129 2.474950 10.037629 5.682161 15 C 5.693210 6.839947 3.174206 10.358616 6.702283 16 C 4.650543 6.370737 1.302456 8.884082 5.912355 17 C 5.929068 7.971723 2.304212 7.761583 7.247732 18 C 5.119836 7.256055 1.376536 6.859501 6.414669 19 C 8.059129 10.156040 6.478418 1.161681 8.859294 20 C 5.473986 7.709498 2.456997 5.391652 6.673759 21 C 6.385300 8.648229 3.727503 4.830128 7.546604 22 C 7.093666 9.338978 4.870022 3.507950 8.134692 23 C 7.006585 9.183015 5.080942 2.591388 7.935536 24 C 6.179737 8.297598 4.239229 3.512036 7.101477 25 C 5.359535 7.519714 2.858686 4.834260 6.427818 26 C 4.036587 4.305300 4.417428 11.320627 4.632350 27 C 4.396467 4.328270 5.191061 11.506950 4.711963 28 C 5.485406 4.904425 6.542947 12.825830 5.567682 29 C 6.184084 5.421981 7.205722 13.902172 6.274214 30 C 5.934270 5.399189 6.674553 13.757644 6.213870 31 C 4.929884 4.865880 5.341761 12.530838 5.446229 32 H 2.098706 2.148565 6.224027 9.357322 1.081328 33 H 3.232982 2.146807 6.088815 12.119058 3.143459 34 H 3.106954 4.826345 1.961946 8.135979 4.195035 35 H 5.080129 6.129910 3.319107 10.934102 6.133268 36 H 6.794861 8.868282 3.346603 7.716497 8.101808 37 H 6.768170 9.004294 4.069459 5.634599 7.966456 38 H 7.928996 10.162285 5.831147 3.484725 8.942196 39 H 6.436005 8.413676 4.879566 3.492874 7.220049 40 H 4.950945 6.986159 2.505174 5.651433 5.987536 41 H 4.163708 4.335481 4.943165 10.708594 4.467752 42 H 7.129579 6.142004 8.281598 14.906473 7.096975 43 H 6.733341 6.106701 7.428070 14.660763 7.000883 44 H 3.250879 3.984207 4.059859 10.900760 4.122420 45 H 2.487657 4.185903 2.716083 9.138263 3.728528 46 H 5.559360 6.814839 2.986319 9.628124 6.538362 47 H 6.593630 7.846262 3.479737 10.549767 7.670559 48 H 6.047747 6.848026 4.177143 11.314916 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762067 2.547609 1.562550 0.000000 15 C 5.821609 3.911771 2.549808 1.531563 0.000000 16 C 5.411926 2.954071 2.511768 1.501186 2.480222 17 C 7.171001 4.752159 4.800027 3.910667 4.681108 18 C 6.593313 4.336872 4.250168 3.666145 4.352798 19 C 10.202820 8.888181 8.893345 8.907450 9.258976 20 C 7.271333 5.300906 5.255677 4.925309 5.481074 21 C 8.272320 6.345565 6.501995 6.139201 6.773102 22 C 9.127261 7.416871 7.563703 7.334288 7.885255 23 C 9.096437 7.600770 7.594316 7.530711 7.930739 24 C 8.191806 6.751639 6.558828 6.582095 6.864894 25 C 7.234145 5.558594 5.305983 5.221479 5.556729 26 C 3.230168 2.504412 1.521249 2.531928 2.999775 27 C 3.569420 3.558452 2.528497 3.625199 3.677374 28 C 4.230515 4.694243 3.802969 4.775326 4.685276 29 C 4.586150 5.051944 4.343663 5.125009 5.128710 30 C 4.320983 4.372155 3.842950 4.418888 4.665602 31 C 3.655462 3.097693 2.557468 3.116085 3.629442 32 H 3.125897 4.441734 5.175453 6.581348 7.545502 33 H 1.081481 2.862225 3.513113 4.834739 5.836066 34 H 4.224107 2.612099 1.920591 2.522135 3.114202 35 H 4.919238 2.756664 2.168323 1.093923 2.157348 36 H 8.097490 5.711051 5.859844 4.948265 5.682681 37 H 8.542729 6.506202 6.797147 6.307359 7.053593 38 H 9.975632 8.282291 8.528556 8.268694 8.867386 39 H 8.417578 7.205676 6.898365 7.057236 7.205188 40 H 6.667171 5.065732 4.582051 4.589943 4.777606 41 H 3.818479 3.793142 2.718168 3.868248 3.826084 42 H 5.414339 6.097513 5.427263 6.178237 6.098920 43 H 5.003254 5.053277 4.690700 5.090461 5.379731 44 H 2.758366 1.091994 2.186479 2.829827 4.238529 45 H 3.312801 1.091704 2.178380 2.733834 4.167887 46 H 5.954832 4.192832 2.758015 2.160460 1.092078 47 H 6.793762 4.714335 3.506119 2.173487 1.093151 48 H 5.798513 4.234342 2.812096 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731677 6.613840 5.697840 0.000000 20 C 3.591266 2.536241 1.467994 4.229983 0.000000 21 C 4.719338 3.032384 2.501763 3.717442 1.401131 22 C 5.973002 4.409445 3.771987 2.451852 2.422368 23 C 6.318627 5.208982 4.268149 1.429711 2.800277 24 C 5.530928 4.941837 3.759072 2.453573 2.421995 25 C 4.147833 3.761053 2.481840 3.719793 1.400702 26 C 3.852795 6.226891 5.739581 10.265880 6.742932 27 C 4.873269 7.233875 6.554315 10.517459 7.367862 28 C 6.129254 8.526840 7.908903 11.857000 8.750577 29 C 6.570031 8.971559 8.541870 12.893614 9.534154 30 C 5.856053 8.187000 7.939918 12.698230 9.067047 31 C 4.508417 6.820092 6.580715 11.450638 7.731525 32 H 6.688315 7.830213 6.908317 8.609406 6.949245 33 H 5.700574 7.607672 7.159493 11.135461 7.986570 34 H 2.483601 4.219904 3.197894 7.076830 3.786503 35 H 2.118834 4.259066 4.327728 9.790434 5.694045 36 H 3.491324 1.080409 2.211997 6.608846 2.937749 37 H 4.827948 2.745144 2.728081 4.583874 2.160438 38 H 6.864516 5.076602 4.648539 2.669481 3.407052 39 H 6.172370 5.881475 4.629477 2.673096 3.406300 40 H 3.761162 4.026021 2.677763 4.596306 2.148631 41 H 4.897258 7.141836 6.286034 9.762348 6.913257 42 H 7.636816 10.040787 9.621040 13.913832 10.607295 43 H 6.494981 8.736930 8.632565 13.583279 9.834334 44 H 3.382124 5.117575 4.973201 9.809846 6.076320 45 H 2.537406 3.880325 3.478097 8.047451 4.408018 46 H 2.758996 4.803015 4.190964 8.565562 5.084124 47 H 2.698370 4.505274 4.412773 9.441847 5.596079 48 H 3.433132 5.713491 5.405727 10.231490 6.524689 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410876 1.401180 0.000000 24 C 2.785721 2.423099 1.400175 0.000000 25 C 2.412433 2.786963 2.411587 1.385470 0.000000 26 C 8.012622 9.050683 9.006036 7.897752 6.689885 27 C 8.695205 9.599920 9.356595 8.136457 7.054980 28 C 10.079019 10.984779 10.719860 9.480507 8.422936 29 C 10.824655 11.830406 11.693704 10.510589 9.371505 30 C 10.292293 11.397808 11.423680 10.334743 9.106946 31 C 8.933769 10.062863 10.147782 9.108607 7.848833 32 H 7.726409 8.140419 7.832539 7.055651 6.582538 33 H 9.019315 9.958285 9.980361 9.054488 8.016816 34 H 5.113304 5.994100 5.829343 4.705897 3.525526 35 H 6.797089 8.064160 8.390535 7.529037 6.155324 36 H 2.933265 4.254307 5.276108 5.284500 4.287111 37 H 1.085477 2.134141 3.389803 3.870901 3.400427 38 H 2.148722 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404782 2.154417 1.084849 2.148793 40 H 3.393086 3.871266 3.396393 2.145414 1.084336 41 H 8.258635 9.048274 8.672596 7.399983 6.420445 42 H 11.903656 12.898407 12.733814 11.531292 10.414152 43 H 11.011563 12.169544 12.280102 11.238611 9.978220 44 H 7.040244 8.188960 8.494836 7.714725 6.486256 45 H 5.352207 6.446494 6.739411 6.015313 4.828205 46 H 6.441292 7.424563 7.300408 6.139701 4.911842 47 H 6.796922 7.949364 8.099212 7.128041 5.817938 48 H 7.831934 8.930464 8.926163 7.808703 6.529224 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395184 2.381247 2.725466 2.394184 1.384443 32 H 5.611140 5.560070 6.390668 7.185706 7.225734 33 H 3.025404 3.438826 3.827264 3.878881 3.505783 34 H 3.193729 3.607715 4.993597 5.873770 5.631553 35 H 2.748973 4.031458 4.988179 5.038061 4.081649 36 H 7.280628 8.309336 9.596964 10.010461 9.180821 37 H 8.314891 9.137454 10.505984 11.136358 10.479778 38 H 10.029706 10.623271 12.008907 12.824312 12.346042 39 H 8.121715 8.175744 9.467934 10.592341 10.558356 40 H 5.868471 6.119184 7.467291 8.466228 8.293099 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402540 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948756 4.877117 4.928625 4.004481 45 H 3.453037 4.474034 5.692957 6.109527 5.407956 46 H 3.322217 3.670075 4.771216 5.480190 5.254130 47 H 4.008769 4.737811 5.665797 5.992556 5.434390 48 H 2.662395 3.192081 3.949812 4.272459 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430692 4.822242 4.808069 0.000000 35 H 2.807474 7.106736 4.793402 3.518989 0.000000 36 H 7.816803 8.631805 8.543835 5.258356 5.204847 37 H 9.100174 8.215328 9.227696 5.649247 6.812181 38 H 10.996800 8.904216 10.812696 7.019750 8.936640 39 H 9.407914 7.081292 9.301214 4.984547 8.066285 40 H 7.091799 6.215345 7.405757 2.731349 5.606509 41 H 3.368341 5.172684 3.973057 3.164631 4.516602 42 H 3.389503 7.965420 4.643307 6.927123 6.047157 43 H 2.133472 8.032126 4.069589 6.551269 4.550154 44 H 2.775169 5.156292 2.734511 3.611920 2.594815 45 H 4.087955 4.572745 3.812814 2.518249 3.038816 46 H 4.258878 7.272832 6.122212 2.676362 3.059560 47 H 4.440083 8.507066 6.783144 3.933827 2.523645 48 H 3.086978 7.800568 5.644996 3.769884 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313645 0.000000 38 H 4.718791 2.461849 0.000000 39 H 6.299333 4.955673 4.297982 0.000000 40 H 4.754571 4.294942 4.956054 2.478380 0.000000 41 H 8.218185 8.812484 10.093432 7.335961 5.439497 42 H 11.075722 12.220300 13.896820 11.572398 9.489742 43 H 9.680608 11.114266 13.085597 11.515862 9.207517 44 H 6.009801 7.058644 8.999943 8.226011 6.039500 45 H 4.786929 5.462714 7.270663 6.585748 4.512114 46 H 5.816212 6.879730 8.452513 6.364803 4.026409 47 H 5.399167 6.987041 8.883116 7.543792 5.152005 48 H 6.713372 8.115237 9.923410 8.071516 5.684135 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433278 5.925578 4.483951 0.000000 45 H 4.548283 7.165857 6.054863 1.776249 0.000000 46 H 3.505818 6.443060 6.090454 4.754890 4.373843 47 H 4.904116 6.914508 6.016791 4.936839 4.823159 48 H 3.546366 5.176257 4.590456 4.427824 4.729063 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084314073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710160258 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000143 0.000084 -0.000102 Rot= 1.000000 -0.000003 -0.000001 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000703 -0.000000699 2 9 -0.000000086 -0.000000376 -0.000000196 3 9 0.000000798 0.000000840 0.000000419 4 8 0.000000959 0.000000292 0.000000121 5 7 -0.000000313 0.000000551 -0.000000704 6 7 -0.000000524 0.000000379 0.000000741 7 7 -0.000000742 0.000000285 0.000000481 8 7 -0.000000101 -0.000000028 -0.000000145 9 7 0.000000017 0.000000233 0.000000529 10 6 -0.000000701 0.000000443 0.000000992 11 6 -0.000001058 0.000000535 0.000000788 12 6 0.000000104 -0.000000283 0.000000241 13 6 -0.000000363 -0.000000619 -0.000000023 14 6 0.000000289 0.000000012 -0.000000172 15 6 0.000000500 -0.000000241 -0.000000276 16 6 0.000000263 -0.000000584 -0.000000706 17 6 -0.000000497 -0.000001031 -0.000000168 18 6 0.000000089 -0.000000419 -0.000000469 19 6 -0.000001133 0.000000740 -0.000000718 20 6 0.000000404 -0.000000254 0.000000064 21 6 -0.000000586 -0.000000902 -0.000000469 22 6 0.000000257 -0.000000415 -0.000000014 23 6 -0.000000199 -0.000000151 0.000000256 24 6 0.000000086 0.000000054 0.000000351 25 6 0.000000076 0.000000520 -0.000000024 26 6 0.000000006 0.000000066 0.000000080 27 6 0.000000827 0.000000462 0.000000108 28 6 0.000000396 0.000000689 0.000000079 29 6 0.000000613 0.000000288 0.000000093 30 6 0.000000361 0.000000228 -0.000000196 31 6 -0.000000101 0.000000265 0.000000026 32 1 -0.000000996 0.000000798 0.000000803 33 1 -0.000000430 0.000000269 0.000000445 34 1 -0.000000124 0.000000139 0.000000016 35 1 0.000000091 -0.000000384 -0.000000399 36 1 -0.000000151 -0.000000935 -0.000000755 37 1 -0.000000445 -0.000000595 -0.000000421 38 1 -0.000000455 -0.000000368 -0.000000250 39 1 0.000000021 0.000000441 0.000000415 40 1 0.000000174 -0.000000037 0.000000379 41 1 0.000000495 0.000000488 0.000000301 42 1 0.000000558 0.000000354 0.000000326 43 1 0.000000271 -0.000000184 -0.000000032 44 1 -0.000000608 0.000000040 -0.000000094 45 1 -0.000000728 -0.000000424 0.000000218 46 1 0.000000836 -0.000000057 -0.000000261 47 1 0.000001018 -0.000000245 -0.000000656 48 1 0.000000794 -0.000000177 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001133 RMS 0.000000479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001107 RMS 0.000000155 Search for a local minimum. Step number 226 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 DE= -1.85D-09 DEPred=-1.97D-09 R= 9.43D-01 Trust test= 9.43D-01 RLast= 5.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00147 0.00265 0.00373 0.00403 0.00440 Eigenvalues --- 0.00620 0.00712 0.01115 0.01316 0.01421 Eigenvalues --- 0.01494 0.01668 0.01705 0.01761 0.01908 Eigenvalues --- 0.01947 0.02013 0.02055 0.02085 0.02114 Eigenvalues --- 0.02138 0.02173 0.02190 0.02196 0.02231 Eigenvalues --- 0.02283 0.02336 0.02357 0.02462 0.02633 Eigenvalues --- 0.02804 0.03329 0.03489 0.04103 0.04480 Eigenvalues --- 0.04611 0.04777 0.05045 0.05085 0.05344 Eigenvalues --- 0.05484 0.05542 0.05642 0.06388 0.06737 Eigenvalues --- 0.07077 0.07510 0.07782 0.08762 0.10825 Eigenvalues --- 0.11245 0.12076 0.12627 0.13467 0.13808 Eigenvalues --- 0.14042 0.14275 0.14590 0.14997 0.15125 Eigenvalues --- 0.15285 0.15667 0.15763 0.15869 0.15997 Eigenvalues --- 0.17636 0.18179 0.18196 0.18789 0.18947 Eigenvalues --- 0.20167 0.20771 0.21061 0.21802 0.21889 Eigenvalues --- 0.22209 0.22477 0.22643 0.22730 0.23647 Eigenvalues --- 0.24051 0.24372 0.24784 0.25500 0.25837 Eigenvalues --- 0.26522 0.27395 0.28265 0.28500 0.29219 Eigenvalues --- 0.30646 0.31921 0.32076 0.32636 0.33278 Eigenvalues --- 0.33822 0.34068 0.34277 0.34511 0.34656 Eigenvalues --- 0.34918 0.35074 0.35361 0.35445 0.35814 Eigenvalues --- 0.35858 0.35922 0.36513 0.36905 0.37069 Eigenvalues --- 0.37453 0.38076 0.38443 0.39142 0.40435 Eigenvalues --- 0.40891 0.41921 0.43229 0.43371 0.45023 Eigenvalues --- 0.45189 0.46046 0.46379 0.46881 0.47351 Eigenvalues --- 0.47487 0.48665 0.49230 0.50120 0.50450 Eigenvalues --- 0.51239 0.51906 0.53735 0.54568 0.55117 Eigenvalues --- 0.57643 0.62797 1.24598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.20365949D-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: 0.90316 0.09684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 -0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46129 R14 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 -0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.478419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932645 6.655186 2 9 0 -2.048454 10.786328 2.831786 3 9 0 2.369581 9.510061 -0.033307 4 8 0 1.063258 8.401862 4.432469 5 7 0 1.116163 11.122827 5.115053 6 7 0 2.082065 10.826783 6.007284 7 7 0 2.796606 12.409248 4.554805 8 7 0 -0.504010 7.371630 6.474172 9 7 0 3.790342 4.335421 11.992565 10 6 0 3.063917 11.625407 5.630487 11 6 0 1.562604 12.059140 4.254264 12 6 0 -0.124543 10.393503 5.118206 13 6 0 -0.076256 9.167878 4.167952 14 6 0 -1.366547 8.305737 4.350766 15 6 0 -1.345553 7.084256 3.427062 16 6 0 -1.491310 7.859255 5.778577 17 6 0 -2.204457 7.262013 8.025254 18 6 0 -0.879872 7.033824 7.754588 19 6 0 3.001859 4.798013 11.275762 20 6 0 0.115776 6.469315 8.673838 21 6 0 -0.119569 6.404959 10.053562 22 6 0 0.820877 5.856419 10.908801 23 6 0 2.028331 5.364757 10.395357 24 6 0 2.278113 5.434453 9.019406 25 6 0 1.328998 5.981838 8.171421 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163759 9.344266 1.971466 28 6 0 1.277953 9.821956 0.674978 29 6 0 0.301310 10.612549 0.089009 30 6 0 -0.827807 10.929827 0.836440 31 6 0 -0.939404 10.449649 2.130139 32 1 0 4.007951 11.647153 6.157361 33 1 0 0.960239 12.445479 3.443399 34 1 0 0.944306 8.018626 5.319620 35 1 0 -2.230679 8.930543 4.106713 36 1 0 -2.751819 7.052545 8.932889 37 1 0 -1.038890 6.806131 10.468494 38 1 0 0.634305 5.812740 11.976570 39 1 0 3.215042 5.056899 8.623789 40 1 0 1.516980 6.032247 7.104695 41 1 0 1.949467 8.739794 2.406809 42 1 0 0.429794 10.968736 -0.926752 43 1 0 -1.624430 11.544381 0.431904 44 1 0 -0.941867 11.060915 4.837147 45 1 0 -0.279912 10.058413 6.145529 46 1 0 -0.449795 6.490516 3.621296 47 1 0 -2.227591 6.459939 3.592029 48 1 0 -1.333203 7.398127 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422776 3.916803 5.538744 2.805775 0.000000 6 N 5.875161 5.210241 6.189117 3.065657 1.347844 7 N 7.611285 5.392335 5.444117 4.367906 2.189211 8 N 2.554530 5.226131 7.428169 2.772410 4.306233 9 N 9.348537 12.634303 13.168791 9.007107 10.025980 10 C 7.164598 5.888389 6.085668 3.978583 2.076536 11 C 6.596581 4.084512 5.052947 3.695509 1.347943 12 C 4.077577 3.013878 5.791304 2.418210 1.439193 13 C 4.024880 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433078 3.831969 15 C 3.720674 3.814939 5.626802 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715597 6.278315 9.534986 4.988519 5.865294 18 C 2.543125 6.299274 8.794430 4.084576 5.260347 19 C 8.189819 11.518086 12.267771 7.973491 9.028480 20 C 3.982412 7.579582 9.494217 4.756225 5.943139 21 C 4.703172 8.664355 10.843544 6.081397 6.940762 22 C 6.076482 9.888136 11.639472 6.962823 7.835161 23 C 6.764798 10.159784 11.227512 6.761021 7.865686 24 C 6.291201 9.254641 9.928270 5.596550 6.996548 25 C 4.975423 7.937380 8.991593 4.461715 5.984685 26 C 5.246048 2.374825 3.619987 2.348883 3.001183 27 C 6.417182 3.624639 2.345338 2.637188 3.612158 28 C 7.585798 4.080052 1.338132 4.022623 4.629548 29 C 7.818350 3.615856 2.346953 4.932884 5.117176 30 C 6.893056 2.343497 3.604925 4.785202 4.703488 31 C 5.569078 1.354863 4.063583 3.674889 3.686223 32 H 7.937947 6.962795 6.750985 4.709393 3.118294 33 H 6.803117 3.489855 4.763445 4.164097 2.137322 34 H 4.155320 4.775574 5.736690 0.973682 3.115678 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187441 10.614179 6.052210 6.790018 37 H 4.428950 8.670669 11.367354 6.587791 7.206764 38 H 6.778183 10.749923 12.685366 7.987554 8.689627 39 H 7.116376 9.699384 9.771938 5.778072 7.315190 40 H 4.911494 7.319246 7.985812 3.600241 5.480268 41 H 6.564640 4.511351 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586262 5.975898 6.082619 43 H 7.323766 2.552230 4.506329 5.753574 5.442467 44 H 4.157466 2.306817 6.090333 3.354826 2.077632 45 H 3.481523 3.826029 6.745259 2.735478 2.035654 46 H 4.211269 4.651132 5.515674 2.569159 5.112909 47 H 3.483164 4.396328 6.601537 3.912427 5.936566 48 H 4.615687 3.492190 4.898576 3.310920 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321047 0.000000 9 N 8.993307 11.022453 7.623168 0.000000 10 C 1.320533 1.357555 5.615738 9.702969 0.000000 11 C 2.204910 1.317445 5.583156 11.157955 2.082320 12 C 2.418122 3.593573 3.333819 9.964110 3.456342 13 C 3.285340 4.348503 2.954340 9.976361 4.247251 14 C 4.581774 5.849126 2.474951 10.037630 5.682157 15 C 5.693208 6.839943 3.174218 10.358637 6.702280 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929086 7.971742 2.304212 7.761579 7.247749 18 C 5.119832 7.256052 1.376536 6.859499 6.414663 19 C 8.059091 10.155998 6.478417 1.161681 8.859248 20 C 5.473969 7.709481 2.456998 5.391650 6.673740 21 C 6.385302 8.648231 3.727503 4.830126 7.546605 22 C 7.093657 9.338969 4.870022 3.507949 8.134681 23 C 7.006553 9.182981 5.080943 2.591387 7.935499 24 C 6.179687 8.297545 4.239230 3.512034 7.101419 25 C 5.359486 7.519667 2.858687 4.834257 6.427764 26 C 4.036589 4.305301 4.417426 11.320622 4.632352 27 C 4.396473 4.328273 5.191060 11.506950 4.711968 28 C 5.485414 4.904432 6.542946 12.825831 5.567691 29 C 6.184090 5.421989 7.205720 13.902170 6.274222 30 C 5.934274 5.399194 6.674551 13.757639 6.213874 31 C 4.929885 4.865882 5.341759 12.530831 5.446230 32 H 2.098706 2.148565 6.224006 9.357264 1.081327 33 H 3.232983 2.146807 6.088805 12.119024 3.143459 34 H 3.106948 4.826336 1.961941 8.135977 4.195028 35 H 5.080124 6.129908 3.319105 10.934098 6.133264 36 H 6.794885 8.868309 3.346602 7.716492 8.101833 37 H 6.768190 9.004314 4.069459 5.634597 7.966477 38 H 7.928998 10.162286 5.831148 3.484723 8.942196 39 H 6.435938 8.413606 4.879568 3.492871 7.219972 40 H 4.950879 6.986095 2.505177 5.651430 5.987465 41 H 4.163715 4.335484 4.943163 10.708596 4.467758 42 H 7.129587 6.142014 8.281596 14.906471 7.096986 43 H 6.733344 6.106707 7.428068 14.660755 7.000888 44 H 3.250878 3.984206 4.059852 10.900738 4.122420 45 H 2.487658 4.185905 2.716068 9.138240 3.728529 46 H 5.559358 6.814833 2.986336 9.628154 6.538358 47 H 6.593627 7.846258 3.479750 10.549791 7.670555 48 H 6.047748 6.848024 4.177154 11.314939 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480221 17 C 7.171021 4.752178 4.800035 3.910667 4.681099 18 C 6.593312 4.336874 4.250169 3.666146 4.352802 19 C 10.202787 8.888161 8.893338 8.907451 9.258995 20 C 7.271321 5.300899 5.255676 4.925311 5.481086 21 C 8.272324 6.345569 6.502000 6.139202 6.773108 22 C 9.127254 7.416868 7.563705 7.334290 7.885266 23 C 9.096411 7.600755 7.594312 7.530714 7.930757 24 C 8.191765 6.751614 6.558819 6.582098 6.864919 25 C 7.234107 5.558569 5.305973 5.221482 5.556752 26 C 3.230170 2.504412 1.521249 2.531927 2.999772 27 C 3.569424 3.558453 2.528498 3.625197 3.677369 28 C 4.230521 4.694245 3.802969 4.775324 4.685269 29 C 4.586157 5.051945 4.343663 5.125007 5.128703 30 C 4.320987 4.372155 3.842951 4.418888 4.665597 31 C 3.655463 3.097691 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175452 6.581343 7.545500 33 H 1.081481 2.862225 3.513114 4.834739 5.836064 34 H 4.224101 2.612096 1.920590 2.522133 3.114205 35 H 4.919237 2.756660 2.168321 1.093923 2.157348 36 H 8.097517 5.711075 5.859854 4.948264 5.682669 37 H 8.542748 6.506216 6.797157 6.307359 7.053593 38 H 9.975634 8.282294 8.528561 8.268696 8.867394 39 H 8.417523 7.205643 6.898353 7.057241 7.205219 40 H 6.667120 5.065698 4.582034 4.589948 4.777636 41 H 3.818483 3.793144 2.718168 3.868246 3.826078 42 H 5.414348 6.097515 5.427263 6.178235 6.098912 43 H 5.003259 5.053277 4.690700 5.090461 5.379726 44 H 2.758366 1.091995 2.186480 2.829828 4.238528 45 H 3.312803 1.091705 2.178380 2.733829 4.167885 46 H 5.954828 4.192831 2.758012 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453571 2.421994 25 C 4.147835 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265876 6.742932 27 C 4.873268 7.233879 6.554317 10.517459 7.367863 28 C 6.129253 8.526843 7.908905 11.857001 8.750579 29 C 6.570030 8.971563 8.541871 12.893612 9.534155 30 C 5.856054 8.187006 7.939920 12.698226 9.067047 31 C 4.508419 6.820100 6.580717 11.450632 7.731524 32 H 6.688312 7.830229 6.908310 8.609354 6.949223 33 H 5.700578 7.607694 7.159495 11.135432 7.986560 34 H 2.483600 4.219909 3.197895 7.076829 3.786504 35 H 2.118834 4.259066 4.327727 9.790430 5.694043 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827947 2.745141 2.728079 4.583871 2.160437 38 H 6.864516 5.076600 4.648538 2.669479 3.407052 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761165 4.026022 2.677764 4.596302 2.148631 41 H 4.897256 7.141838 6.286035 9.762351 6.913259 42 H 7.636815 10.040791 9.621040 13.913830 10.607296 43 H 6.494982 8.736937 8.632566 13.583272 9.834333 44 H 3.382130 5.117599 4.973206 9.809826 6.076315 45 H 2.537406 3.880346 3.478097 8.047429 4.408009 46 H 2.758997 4.803009 4.190973 8.565590 5.084142 47 H 2.698367 4.505257 4.412775 9.441869 5.596091 48 H 3.433132 5.713484 5.405732 10.231511 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050687 9.006034 7.897746 6.689877 27 C 8.695213 9.599927 9.356597 8.136453 7.054975 28 C 10.079027 10.984786 10.719863 9.480505 8.422931 29 C 10.824660 11.830410 11.693705 10.510586 9.371500 30 C 10.292297 11.397810 11.423678 10.334738 9.106940 31 C 8.933772 10.062865 10.147778 9.108600 7.848826 32 H 7.726409 8.140407 7.832496 7.055585 6.582479 33 H 9.019319 9.958280 9.980338 9.054453 8.016784 34 H 5.113312 5.994107 5.829343 4.705890 3.525516 35 H 6.797086 8.064157 8.390533 7.529037 6.155324 36 H 2.933261 4.254304 5.276105 5.284498 4.287110 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258644 9.048283 8.672600 7.399981 6.420440 42 H 11.903661 12.898412 12.733815 11.531288 10.414147 43 H 11.011566 12.169544 12.280098 11.238605 9.978213 44 H 7.040248 8.188958 8.494822 7.714703 6.486235 45 H 5.352210 6.446490 6.739393 6.015285 4.828177 46 H 6.441306 7.424582 7.300435 6.139735 4.911873 47 H 6.796925 7.949373 8.099232 7.128071 5.817966 48 H 7.831941 8.930477 8.926183 7.808729 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611142 5.560075 6.390678 7.185715 7.225740 33 H 3.025405 3.438827 3.827267 3.878886 3.505787 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038061 4.081651 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314900 9.137466 10.505995 11.136367 10.479785 38 H 10.029712 10.623281 12.008917 12.824319 12.346046 39 H 8.121706 8.175738 9.467929 10.592335 10.558349 40 H 5.868459 6.119173 7.467281 8.466220 8.293090 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322210 3.670066 4.771205 5.480179 5.254122 47 H 4.008766 4.737807 5.665790 5.992550 5.434387 48 H 2.662393 3.192078 3.949807 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430691 4.822234 4.808064 0.000000 35 H 2.807475 7.106732 4.793403 3.518987 0.000000 36 H 7.816813 8.631829 8.543863 5.258362 5.204847 37 H 9.100181 8.215349 9.227715 5.649258 6.812177 38 H 10.996803 8.904215 10.812699 7.019759 8.936637 39 H 9.407905 7.081202 9.301166 4.984537 8.066287 40 H 7.091789 6.215268 7.405713 2.731328 5.606511 41 H 3.368342 5.172691 3.973058 3.164632 4.516601 42 H 3.389504 7.965432 4.643314 6.927123 6.047157 43 H 2.133472 8.032132 4.069594 6.551269 4.550155 44 H 2.775165 5.156291 2.734512 3.611919 2.594813 45 H 4.087952 4.572746 3.812816 2.518247 3.038808 46 H 4.258873 7.272829 6.122207 2.676367 3.059560 47 H 4.440082 8.507061 6.783143 3.933828 2.523646 48 H 3.086975 7.800568 5.644995 3.769890 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313640 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812497 10.093444 7.335955 5.439484 42 H 11.075726 12.220308 13.896828 11.572392 9.489733 43 H 9.680617 11.114271 13.085599 11.515854 9.207509 44 H 6.009830 7.058660 8.999946 8.225981 6.039471 45 H 4.786955 5.462729 7.270664 6.585713 4.512076 46 H 5.816202 6.879736 8.452530 6.364843 4.026448 47 H 5.399146 6.987033 8.883121 7.543831 5.152044 48 H 6.713361 8.115237 9.923420 8.071549 5.684165 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483949 0.000000 45 H 4.548287 7.165859 6.054861 1.776249 0.000000 46 H 3.505808 6.443048 6.090446 4.754890 4.373843 47 H 4.904110 6.914501 6.016788 4.936839 4.823155 48 H 3.546365 5.176248 4.590448 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086410482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712256656 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000015 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000000831 -0.000000687 2 9 -0.000000102 -0.000000334 -0.000000201 3 9 0.000000729 0.000000860 0.000000457 4 8 0.000000314 0.000000189 0.000000086 5 7 -0.000000577 0.000000296 0.000000198 6 7 -0.000000457 0.000000327 0.000000491 7 7 -0.000000625 0.000000581 0.000000771 8 7 -0.000000024 -0.000000178 -0.000000377 9 7 -0.000000245 0.000000273 0.000000313 10 6 -0.000000874 0.000000606 0.000000737 11 6 -0.000000663 0.000000268 0.000000490 12 6 -0.000000376 -0.000000109 0.000000134 13 6 -0.000000006 0.000000076 0.000000008 14 6 0.000000203 -0.000000281 -0.000000371 15 6 0.000000615 -0.000000262 -0.000000475 16 6 0.000000205 -0.000000499 -0.000000257 17 6 -0.000000229 -0.000000736 -0.000000414 18 6 -0.000000059 -0.000000445 -0.000000422 19 6 -0.000000189 0.000000232 0.000000153 20 6 -0.000000057 -0.000000323 -0.000000227 21 6 -0.000000345 -0.000000435 -0.000000150 22 6 -0.000000296 -0.000000327 -0.000000090 23 6 -0.000000171 0.000000027 0.000000145 24 6 0.000000035 0.000000202 0.000000095 25 6 0.000000168 0.000000035 0.000000011 26 6 0.000000270 0.000000123 0.000000009 27 6 0.000000377 0.000000464 0.000000175 28 6 0.000000540 0.000000588 0.000000251 29 6 0.000000541 0.000000365 0.000000141 30 6 0.000000297 0.000000044 -0.000000102 31 6 0.000000287 -0.000000111 -0.000000070 32 1 -0.000000839 0.000000774 0.000000863 33 1 -0.000000541 0.000000307 0.000000373 34 1 0.000000147 0.000000148 0.000000093 35 1 0.000000156 -0.000000466 -0.000000425 36 1 -0.000000271 -0.000000938 -0.000000611 37 1 -0.000000563 -0.000000639 -0.000000378 38 1 -0.000000558 -0.000000386 -0.000000149 39 1 0.000000178 0.000000404 0.000000244 40 1 0.000000245 0.000000129 0.000000026 41 1 0.000000503 0.000000572 0.000000325 42 1 0.000000553 0.000000470 0.000000223 43 1 0.000000198 -0.000000060 -0.000000128 44 1 -0.000000434 -0.000000237 -0.000000041 45 1 -0.000000438 -0.000000129 -0.000000029 46 1 0.000000799 -0.000000044 -0.000000266 47 1 0.000000824 -0.000000412 -0.000000609 48 1 0.000000814 -0.000000180 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000938 RMS 0.000000409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000036 Search for a local minimum. Step number 227 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 133 134 135 136 137 139 140 141 142 143 144 145 146 150 151 152 153 154 155 157 159 160 161 162 163 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 220 223 224 225 226 227 DE= -1.36D-11 DEPred=-2.48D-11 R= 5.50D-01 Trust test= 5.50D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00177 0.00253 0.00303 0.00354 0.00470 Eigenvalues --- 0.00642 0.00746 0.01094 0.01356 0.01457 Eigenvalues --- 0.01593 0.01704 0.01732 0.01883 0.01908 Eigenvalues --- 0.01972 0.02021 0.02062 0.02080 0.02126 Eigenvalues --- 0.02146 0.02171 0.02194 0.02209 0.02225 Eigenvalues --- 0.02275 0.02345 0.02380 0.02493 0.02684 Eigenvalues --- 0.02836 0.03378 0.03627 0.04193 0.04409 Eigenvalues --- 0.04714 0.04948 0.05108 0.05253 0.05463 Eigenvalues --- 0.05570 0.05595 0.06001 0.06394 0.06664 Eigenvalues --- 0.06993 0.07916 0.08334 0.09073 0.10781 Eigenvalues --- 0.11302 0.12217 0.12668 0.13457 0.13777 Eigenvalues --- 0.13977 0.14047 0.14565 0.14973 0.15101 Eigenvalues --- 0.15340 0.15689 0.15801 0.15979 0.16138 Eigenvalues --- 0.17128 0.17630 0.18366 0.18933 0.19234 Eigenvalues --- 0.20273 0.20716 0.20783 0.21703 0.21891 Eigenvalues --- 0.22135 0.22305 0.22495 0.22738 0.23403 Eigenvalues --- 0.24150 0.24683 0.24767 0.25414 0.25625 Eigenvalues --- 0.26701 0.27025 0.28489 0.29171 0.29295 Eigenvalues --- 0.30213 0.32158 0.32194 0.32468 0.32611 Eigenvalues --- 0.33682 0.33922 0.34428 0.34553 0.34652 Eigenvalues --- 0.34974 0.35194 0.35396 0.35500 0.35832 Eigenvalues --- 0.36008 0.36089 0.36341 0.36919 0.37305 Eigenvalues --- 0.37511 0.37845 0.38939 0.39019 0.40792 Eigenvalues --- 0.41503 0.42711 0.43145 0.43833 0.44782 Eigenvalues --- 0.45193 0.46075 0.46192 0.46983 0.47357 Eigenvalues --- 0.47897 0.48603 0.48996 0.49775 0.50274 Eigenvalues --- 0.51209 0.52632 0.53449 0.54656 0.55569 Eigenvalues --- 0.59185 0.62842 1.25839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.64939730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77077522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 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0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000010 0.000004 NO Predicted change in Energy=-2.708904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932659 6.655190 2 9 0 -2.048455 10.786323 2.831784 3 9 0 2.369586 9.510063 -0.033304 4 8 0 1.063261 8.401866 4.432472 5 7 0 1.116158 11.122834 5.115051 6 7 0 2.082061 10.826795 6.007282 7 7 0 2.796594 12.409262 4.554801 8 7 0 -0.504008 7.371628 6.474172 9 7 0 3.790334 4.335399 11.992561 10 6 0 3.063909 11.625423 5.630484 11 6 0 1.562593 12.059148 4.254260 12 6 0 -0.124546 10.393504 5.118205 13 6 0 -0.076254 9.167879 4.167953 14 6 0 -1.366544 8.305736 4.350766 15 6 0 -1.345545 7.084253 3.427065 16 6 0 -1.491307 7.859257 5.778578 17 6 0 -2.204452 7.262026 8.025259 18 6 0 -0.879869 7.033827 7.754590 19 6 0 3.001854 4.797996 11.275758 20 6 0 0.115777 6.469314 8.673839 21 6 0 -0.119563 6.404967 10.053564 22 6 0 0.820881 5.856422 10.908801 23 6 0 2.028329 5.364746 10.395355 24 6 0 2.278105 5.434434 9.019403 25 6 0 1.328992 5.981823 8.171419 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163762 9.344267 1.971468 28 6 0 1.277957 9.821956 0.674979 29 6 0 0.301312 10.612546 0.089009 30 6 0 -0.827806 10.929823 0.836438 31 6 0 -0.939403 10.449646 2.130138 32 1 0 4.007943 11.647175 6.157358 33 1 0 0.960226 12.445484 3.443396 34 1 0 0.944308 8.018628 5.319622 35 1 0 -2.230677 8.930539 4.106710 36 1 0 -2.751813 7.052564 8.932896 37 1 0 -1.038879 6.806150 10.468497 38 1 0 0.634313 5.812751 11.976572 39 1 0 3.215029 5.056868 8.623784 40 1 0 1.516971 6.032225 7.104692 41 1 0 1.949471 8.739797 2.406812 42 1 0 0.429796 10.968732 -0.926752 43 1 0 -1.624430 11.544374 0.431901 44 1 0 -0.941873 11.060914 4.837147 45 1 0 -0.279912 10.058415 6.145530 46 1 0 -0.449788 6.490513 3.621305 47 1 0 -2.227583 6.459936 3.592030 48 1 0 -1.333191 7.398120 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234455 4.783068 0.000000 5 N 5.422765 3.916800 5.538743 2.805776 0.000000 6 N 5.875153 5.210239 6.189114 3.065658 1.347845 7 N 7.611275 5.392330 5.444117 4.367909 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306239 9 N 9.348536 12.634307 13.168793 9.007110 10.025998 10 C 7.164589 5.888385 6.085666 3.978586 2.076536 11 C 6.596569 4.084506 5.052948 3.695512 1.347943 12 C 4.077566 3.013877 5.791305 2.418210 1.439193 13 C 4.024875 2.879980 4.873376 1.398300 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720680 3.814940 5.626802 2.923918 5.021894 16 C 1.737434 4.190671 7.170051 2.938069 4.229666 17 C 1.715597 6.278311 9.534985 4.988518 5.865287 18 C 2.543125 6.299272 8.794429 4.084575 5.260348 19 C 8.189818 11.518089 12.267772 7.973493 9.028496 20 C 3.982412 7.579583 9.494216 4.756225 5.943146 21 C 4.703171 8.664353 10.843542 6.081394 6.940763 22 C 6.076481 9.888135 11.639470 6.962821 7.835166 23 C 6.764797 10.159786 11.227512 6.761023 7.865700 24 C 6.291201 9.254646 9.928274 5.596556 6.996569 25 C 4.975423 7.937384 8.991596 4.461720 5.984703 26 C 5.246045 2.374825 3.619987 2.348883 3.001181 27 C 6.417180 3.624639 2.345338 2.637188 3.612158 28 C 7.585796 4.080052 1.338132 4.022624 4.629547 29 C 7.818347 3.615856 2.346953 4.932884 5.117174 30 C 6.893052 2.343497 3.604925 4.785202 4.703485 31 C 5.569073 1.354863 4.063583 3.674889 3.686220 32 H 7.937940 6.962791 6.750982 4.709396 3.118294 33 H 6.803105 3.489849 4.763448 4.164100 2.137322 34 H 4.155317 4.775573 5.736690 0.973682 3.115682 35 H 2.840152 2.258888 6.215946 3.351961 4.126040 36 H 2.453374 7.187436 10.614178 6.052208 6.790010 37 H 4.428949 8.670664 11.367349 6.587785 7.206756 38 H 6.778183 10.749921 12.685362 7.987550 8.689627 39 H 7.116375 9.699391 9.771945 5.778081 7.315218 40 H 4.911493 7.319252 7.985819 3.600252 5.480294 41 H 6.564639 4.511350 2.593063 2.236708 3.702409 42 H 8.854138 4.505729 2.586262 5.975898 6.082617 43 H 7.323761 2.552230 4.506329 5.753573 5.442464 44 H 4.157450 2.306817 6.090336 3.354826 2.077632 45 H 3.481512 3.826030 6.745259 2.735477 2.035654 46 H 4.211273 4.651135 5.515679 2.569159 5.112911 47 H 3.483176 4.396327 6.601537 3.912428 5.936566 48 H 4.615694 3.492194 4.898573 3.310917 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340958 6.321054 0.000000 9 N 8.993330 11.022480 7.623168 0.000000 10 C 1.320533 1.357555 5.615747 9.702998 0.000000 11 C 2.204910 1.317445 5.583162 11.157976 2.082320 12 C 2.418122 3.593573 3.333822 9.964120 3.456342 13 C 3.285340 4.348503 2.954341 9.976365 4.247252 14 C 4.581775 5.849127 2.474950 10.037630 5.682158 15 C 5.693209 6.839944 3.174213 10.358628 6.702281 16 C 4.650543 6.370736 1.302456 8.884081 5.912354 17 C 5.929081 7.971736 2.304212 7.761578 7.247745 18 C 5.119836 7.256055 1.376536 6.859498 6.414667 19 C 8.059111 10.156022 6.478417 1.161681 8.859274 20 C 5.473978 7.709490 2.456998 5.391649 6.673751 21 C 6.385304 8.648233 3.727503 4.830126 7.546608 22 C 7.093664 9.338976 4.870022 3.507948 8.134690 23 C 7.006571 9.183001 5.080943 2.591387 7.935521 24 C 6.179714 8.297574 4.239231 3.512034 7.101451 25 C 5.359510 7.519691 2.858688 4.834257 6.427791 26 C 4.036587 4.305299 4.417426 11.320626 4.632350 27 C 4.396471 4.328273 5.191060 11.506952 4.711967 28 C 5.485412 4.904430 6.542946 12.825834 5.567688 29 C 6.184087 5.421986 7.205720 13.902173 6.274218 30 C 5.934270 5.399189 6.674551 13.757642 6.213870 31 C 4.929882 4.865878 5.341759 12.530835 5.446227 32 H 2.098706 2.148565 6.224016 9.357298 1.081327 33 H 3.232983 2.146807 6.088809 12.119043 3.143459 34 H 3.106953 4.826343 1.961942 8.135979 4.195034 35 H 5.080125 6.129907 3.319106 10.934100 6.133264 36 H 6.794878 8.868300 3.346603 7.716490 8.101826 37 H 6.768183 9.004306 4.069458 5.634597 7.966469 38 H 7.928999 10.162288 5.831147 3.484723 8.942199 39 H 6.435974 8.413645 4.879569 3.492871 7.220014 40 H 4.950913 6.986128 2.505178 5.651430 5.987501 41 H 4.163715 4.335487 4.943163 10.708598 4.467759 42 H 7.129583 6.142010 8.281595 14.906474 7.096981 43 H 6.733340 6.106700 7.428068 14.660759 7.000882 44 H 3.250877 3.984206 4.059853 10.900747 4.122419 45 H 2.487657 4.185904 2.716072 9.138249 3.728529 46 H 5.559360 6.814837 2.986328 9.628141 6.538361 47 H 6.593628 7.846259 3.479746 10.549782 7.670557 48 H 6.047746 6.848023 4.177149 11.314928 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511768 1.501186 2.480221 17 C 7.171014 4.752171 4.800032 3.910668 4.681102 18 C 6.593313 4.336872 4.250168 3.666145 4.352800 19 C 10.202805 8.888169 8.893341 8.907450 9.258987 20 C 7.271327 5.300901 5.255676 4.925310 5.481081 21 C 8.272324 6.345567 6.501997 6.139201 6.773105 22 C 9.127259 7.416869 7.563705 7.334289 7.885262 23 C 9.096426 7.600762 7.594315 7.530713 7.930750 24 C 8.191788 6.751626 6.558825 6.582098 6.864910 25 C 7.234126 5.558580 5.305978 5.221482 5.556743 26 C 3.230168 2.504413 1.521249 2.531927 2.999773 27 C 3.569424 3.558454 2.528498 3.625197 3.677369 28 C 4.230521 4.694246 3.802969 4.775323 4.685270 29 C 4.586154 5.051946 4.343663 5.125006 5.128704 30 C 4.320983 4.372155 3.842950 4.418888 4.665598 31 C 3.655459 3.097691 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175452 6.581345 7.545501 33 H 1.081481 2.862226 3.513114 4.834738 5.836064 34 H 4.224107 2.612098 1.920590 2.522132 3.114202 35 H 4.919234 2.756661 2.168321 1.093923 2.157348 36 H 8.097507 5.711066 5.859850 4.948265 5.682673 37 H 8.542739 6.506208 6.797151 6.307358 7.053592 38 H 9.975634 8.282292 8.528559 8.268695 8.867391 39 H 8.417554 7.205660 6.898361 7.057241 7.205208 40 H 6.667147 5.065714 4.582044 4.589948 4.777625 41 H 3.818486 3.793145 2.718168 3.868245 3.826078 42 H 5.414345 6.097515 5.427263 6.178234 6.098912 43 H 5.003253 5.053276 4.690700 5.090460 5.379727 44 H 2.758365 1.091994 2.186480 2.829826 4.238528 45 H 3.312803 1.091705 2.178380 2.733831 4.167885 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852795 6.226895 5.739581 10.265879 6.742933 27 C 4.873268 7.233877 6.554316 10.517461 7.367863 28 C 6.129252 8.526842 7.908904 11.857003 8.750578 29 C 6.570030 8.971561 8.541870 12.893614 9.534155 30 C 5.856053 8.187004 7.939919 12.698228 9.067047 31 C 4.508418 6.820097 6.580715 11.450634 7.731524 32 H 6.688314 7.830226 6.908316 8.609384 6.949236 33 H 5.700576 7.607686 7.159495 11.135448 7.986566 34 H 2.483599 4.219907 3.197894 7.076831 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745140 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407052 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762352 6.913259 42 H 7.636814 10.040789 9.621039 13.913832 10.607295 43 H 6.494980 8.736934 8.632565 13.583275 9.834332 44 H 3.382126 5.117589 4.973202 9.809834 6.076316 45 H 2.537406 3.880338 3.478096 8.047437 4.408011 46 H 2.758995 4.803009 4.190967 8.565577 5.084134 47 H 2.698369 4.505264 4.412776 9.441861 5.596088 48 H 3.433132 5.713487 5.405730 10.231501 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050686 9.006036 7.897751 6.689882 27 C 8.695210 9.599925 9.356598 8.136457 7.054978 28 C 10.079024 10.984785 10.719864 9.480509 8.422935 29 C 10.824658 11.830409 11.693706 10.510590 9.371503 30 C 10.292295 11.397809 11.423680 10.334742 9.106943 31 C 8.933770 10.062864 10.147780 9.108605 7.848830 32 H 7.726414 8.140417 7.832522 7.055621 6.582509 33 H 9.019319 9.958284 9.980351 9.054473 8.016801 34 H 5.113309 5.994105 5.829344 4.705896 3.525522 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933260 4.254303 5.276103 5.284496 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258641 9.048281 8.672600 7.399985 6.420444 42 H 11.903659 12.898410 12.733816 11.531292 10.414150 43 H 11.011563 12.169543 12.280100 11.238609 9.978217 44 H 7.040244 8.188957 8.494827 7.714713 6.486243 45 H 5.352207 6.446491 6.739400 6.015297 4.828188 46 H 6.441298 7.424573 7.300423 6.139721 4.911860 47 H 6.796925 7.949371 8.099226 7.128061 5.817957 48 H 7.831937 8.930472 8.926174 7.808719 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611140 5.560074 6.390675 7.185710 7.225735 33 H 3.025405 3.438829 3.827269 3.878885 3.505783 34 H 3.193729 3.607716 4.993598 5.873769 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081649 36 H 7.280633 8.309338 9.596966 10.010464 9.180826 37 H 8.314895 9.137460 10.505989 11.136361 10.479780 38 H 10.029710 10.623278 12.008913 12.824316 12.346043 39 H 8.121714 8.175745 9.467936 10.592342 10.558356 40 H 5.868467 6.119180 7.467288 8.466226 8.293096 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948758 4.877120 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670070 4.771210 5.480184 5.254127 47 H 4.008766 4.737806 5.665790 5.992549 5.434386 48 H 2.662392 3.192076 3.949805 4.272452 3.887370 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052312 4.158300 0.000000 34 H 4.430691 4.822241 4.808069 0.000000 35 H 2.807474 7.106732 4.793400 3.518987 0.000000 36 H 7.816809 8.631822 8.543853 5.258359 5.204848 37 H 9.100175 8.215343 9.227706 5.649253 6.812176 38 H 10.996801 8.904220 10.812699 7.019756 8.936638 39 H 9.407912 7.081252 9.301194 4.984545 8.066288 40 H 7.091796 6.215307 7.405737 2.731339 5.606513 41 H 3.368342 5.172692 3.973063 3.164632 4.516600 42 H 3.389503 7.965427 4.643312 6.927122 6.047155 43 H 2.133471 8.032126 4.069588 6.551268 4.550153 44 H 2.775167 5.156290 2.734512 3.611919 2.594812 45 H 4.087953 4.572745 3.812816 2.518247 3.038811 46 H 4.258877 7.272832 6.122211 2.676363 3.059560 47 H 4.440081 8.507064 6.783141 3.933826 2.523645 48 H 3.086977 7.800566 5.644994 3.769885 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313640 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956054 2.478379 0.000000 41 H 8.218187 8.812491 10.093440 7.335962 5.439492 42 H 11.075724 12.220303 13.896825 11.572399 9.489739 43 H 9.680613 11.114266 13.085597 11.515861 9.207515 44 H 6.009818 7.058650 8.999942 8.225997 6.039485 45 H 4.786945 5.462720 7.270662 6.585730 4.512093 46 H 5.816203 6.879731 8.452522 6.364827 4.026432 47 H 5.399155 6.987037 8.883121 7.543817 5.152030 48 H 6.713366 8.115236 9.923415 8.071536 5.684153 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505811 6.443053 6.090451 4.754890 4.373841 47 H 4.904110 6.914499 6.016787 4.936838 4.823156 48 H 3.546360 5.176248 4.590451 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085920771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711766926 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000006 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000226 -0.000000835 -0.000000678 2 9 -0.000000053 -0.000000301 -0.000000281 3 9 0.000000730 0.000000853 0.000000433 4 8 0.000000032 0.000000224 0.000000239 5 7 -0.000000362 0.000000160 0.000000473 6 7 -0.000000666 0.000000460 0.000000359 7 7 -0.000000715 0.000000722 0.000000658 8 7 -0.000000040 -0.000000292 -0.000000124 9 7 -0.000000213 0.000000315 0.000000284 10 6 -0.000000843 0.000000434 0.000000742 11 6 -0.000000586 0.000000290 0.000000520 12 6 -0.000000373 -0.000000053 0.000000094 13 6 0.000000249 0.000000024 -0.000000028 14 6 0.000000210 -0.000000379 -0.000000317 15 6 0.000000763 -0.000000253 -0.000000373 16 6 0.000000217 -0.000000460 -0.000000250 17 6 -0.000000049 -0.000000763 -0.000000530 18 6 0.000000029 -0.000000383 -0.000000484 19 6 -0.000000263 0.000000192 0.000000219 20 6 -0.000000104 -0.000000313 -0.000000183 21 6 -0.000000314 -0.000000386 -0.000000263 22 6 -0.000000352 -0.000000302 -0.000000154 23 6 -0.000000086 0.000000012 -0.000000022 24 6 -0.000000003 0.000000209 0.000000182 25 6 0.000000093 -0.000000014 0.000000021 26 6 0.000000365 0.000000088 0.000000021 27 6 0.000000406 0.000000435 0.000000216 28 6 0.000000613 0.000000493 0.000000360 29 6 0.000000509 0.000000357 0.000000119 30 6 0.000000217 0.000000087 -0.000000016 31 6 0.000000154 -0.000000068 -0.000000061 32 1 -0.000000770 0.000000791 0.000000885 33 1 -0.000000520 0.000000295 0.000000377 34 1 0.000000199 0.000000179 -0.000000042 35 1 0.000000141 -0.000000481 -0.000000423 36 1 -0.000000324 -0.000000952 -0.000000644 37 1 -0.000000497 -0.000000692 -0.000000358 38 1 -0.000000567 -0.000000408 -0.000000135 39 1 0.000000190 0.000000455 0.000000271 40 1 0.000000264 0.000000170 0.000000084 41 1 0.000000446 0.000000634 0.000000275 42 1 0.000000588 0.000000516 0.000000137 43 1 0.000000175 -0.000000038 -0.000000161 44 1 -0.000000495 -0.000000268 -0.000000060 45 1 -0.000000439 -0.000000133 -0.000000095 46 1 0.000000740 -0.000000015 -0.000000298 47 1 0.000000744 -0.000000474 -0.000000593 48 1 0.000000791 -0.000000132 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000952 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000038 Search for a local minimum. Step number 228 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 130 133 134 135 136 137 139 141 142 143 144 145 146 148 150 151 152 153 154 155 157 160 161 162 163 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 191 192 193 194 195 196 199 200 201 203 204 205 206 207 208 209 211 212 214 215 216 217 218 220 222 224 225 226 228 DE= 5.91D-12 DEPred=-2.71D-12 R=-2.18D+00 Trust test=-2.18D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00045 0.00194 0.00255 0.00346 0.00410 Eigenvalues --- 0.00620 0.00791 0.00988 0.01166 0.01284 Eigenvalues --- 0.01461 0.01671 0.01715 0.01753 0.01816 Eigenvalues --- 0.01913 0.01945 0.02008 0.02081 0.02127 Eigenvalues --- 0.02148 0.02168 0.02194 0.02197 0.02218 Eigenvalues --- 0.02262 0.02315 0.02353 0.02399 0.02714 Eigenvalues --- 0.02767 0.02981 0.03437 0.03758 0.04322 Eigenvalues --- 0.04550 0.04934 0.05113 0.05224 0.05457 Eigenvalues --- 0.05564 0.05644 0.05739 0.06295 0.06548 Eigenvalues --- 0.06829 0.07874 0.08027 0.08883 0.10702 Eigenvalues --- 0.10878 0.11609 0.12509 0.13244 0.13650 Eigenvalues --- 0.13961 0.13982 0.14195 0.14828 0.15261 Eigenvalues --- 0.15468 0.15660 0.15721 0.15886 0.16004 Eigenvalues --- 0.17219 0.17337 0.17800 0.18113 0.18852 Eigenvalues --- 0.19829 0.20169 0.20840 0.21598 0.21894 Eigenvalues --- 0.22100 0.22381 0.22634 0.23205 0.23558 Eigenvalues --- 0.23844 0.24039 0.24682 0.25327 0.26183 Eigenvalues --- 0.26733 0.27321 0.28440 0.28751 0.29508 Eigenvalues --- 0.29546 0.31478 0.32086 0.32636 0.33096 Eigenvalues --- 0.33205 0.33924 0.34064 0.34533 0.34537 Eigenvalues --- 0.34889 0.34994 0.35386 0.35538 0.35814 Eigenvalues --- 0.35913 0.36105 0.36356 0.36521 0.37014 Eigenvalues --- 0.37476 0.37719 0.38507 0.39131 0.40644 Eigenvalues --- 0.41820 0.42507 0.43339 0.44295 0.44367 Eigenvalues --- 0.45166 0.45726 0.46795 0.47149 0.47371 Eigenvalues --- 0.47722 0.48399 0.49271 0.50135 0.50439 Eigenvalues --- 0.51236 0.52428 0.54335 0.55022 0.56529 Eigenvalues --- 0.59944 0.63592 1.23601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.72806855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.45525871D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77410 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70175 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00001 0.00001 1.92635 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07785 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10435 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 0.00001 0.00001 -0.00054 D2 3.13027 -0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00784 D4 -3.10852 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 0.00000 0.00000 -0.00002 -0.00002 1.17167 D6 -0.94569 -0.00000 0.00000 -0.00002 -0.00002 -0.94572 D7 -3.04305 -0.00000 0.00000 -0.00003 -0.00003 -3.04308 D8 0.00975 -0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 -0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 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D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000046 0.000004 NO Predicted change in Energy=-8.197821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989615 7.932576 6.655161 2 9 0 -2.048458 10.786333 2.831791 3 9 0 2.369579 9.510084 -0.033307 4 8 0 1.063239 8.401834 4.432451 5 7 0 1.116175 11.122789 5.115074 6 7 0 2.082071 10.826710 6.007295 7 7 0 2.796636 12.409195 4.554848 8 7 0 -0.504018 7.371627 6.474162 9 7 0 3.790366 4.335509 11.992576 10 6 0 3.063935 11.625327 5.630516 11 6 0 1.562628 12.059112 4.254302 12 6 0 -0.124544 10.393485 5.118208 13 6 0 -0.076268 9.167863 4.167945 14 6 0 -1.366565 8.305727 4.350756 15 6 0 -1.345580 7.084257 3.427036 16 6 0 -1.491324 7.859231 5.778564 17 6 0 -2.204469 7.261965 8.025236 18 6 0 -0.879876 7.033812 7.754575 19 6 0 3.001879 4.798088 11.275769 20 6 0 0.115779 6.469326 8.673831 21 6 0 -0.119559 6.404995 10.053556 22 6 0 0.820894 5.856475 10.908800 23 6 0 2.028346 5.364810 10.395360 24 6 0 2.278121 5.434484 9.019410 25 6 0 1.329001 5.981848 8.171419 26 6 0 0.036596 9.654008 2.730891 27 6 0 1.163750 9.344268 1.971462 28 6 0 1.277951 9.821974 0.674980 29 6 0 0.301315 10.612584 0.089020 30 6 0 -0.827803 10.929858 0.836453 31 6 0 -0.939407 10.449661 2.130145 32 1 0 4.007971 11.647049 6.157390 33 1 0 0.960269 12.445474 3.443444 34 1 0 0.944295 8.018607 5.319605 35 1 0 -2.230695 8.930539 4.106714 36 1 0 -2.751830 7.052476 8.932867 37 1 0 -1.038881 6.806173 10.468484 38 1 0 0.634327 5.812817 11.976572 39 1 0 3.215050 5.056929 8.623796 40 1 0 1.516979 6.032240 7.104692 41 1 0 1.949455 8.739785 2.406797 42 1 0 0.429805 10.968784 -0.926736 43 1 0 -1.624422 11.544420 0.431921 44 1 0 -0.941852 11.060914 4.837142 45 1 0 -0.279934 10.058392 6.145526 46 1 0 -0.449815 6.490521 3.621245 47 1 0 -2.227611 6.459933 3.592012 48 1 0 -1.333252 7.398141 2.380209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862907 0.000000 3 F 8.714649 5.418178 0.000000 4 O 4.646103 4.234454 4.783068 0.000000 5 N 5.422808 3.916821 5.538742 2.805775 0.000000 6 N 5.875180 5.210252 6.189106 3.065645 1.347842 7 N 7.611316 5.392360 5.444116 4.367904 2.189210 8 N 2.554529 5.226125 7.428170 2.772401 4.306200 9 N 9.348531 12.634278 13.168778 9.007093 10.025892 10 C 7.164620 5.888407 6.085662 3.978574 2.076534 11 C 6.596617 4.084537 5.052950 3.695512 1.347943 12 C 4.077614 3.013881 5.791300 2.418215 1.439194 13 C 4.024894 2.879980 4.873377 1.398299 2.478046 14 C 2.843206 2.987581 5.884663 2.433075 3.831973 15 C 3.720657 3.814934 5.626812 2.923914 5.021897 16 C 1.737435 4.190679 7.170058 2.938065 4.229667 17 C 1.715599 6.278326 9.534992 4.988519 5.865295 18 C 2.543126 6.299270 8.794429 4.084567 5.260315 19 C 8.189813 11.518062 12.267759 7.973477 9.028394 20 C 3.982411 7.579571 9.494212 4.756214 5.943085 21 C 4.703170 8.664333 10.843533 6.081382 6.940694 22 C 6.076480 9.888112 11.639458 6.962807 7.835083 23 C 6.764794 10.159764 11.227503 6.761008 7.865608 24 C 6.291198 9.254631 9.928270 5.596543 6.996483 25 C 4.975422 7.937376 8.991595 4.461709 5.984632 26 C 5.246064 2.374825 3.619988 2.348881 3.001189 27 C 6.417193 3.624638 2.345339 2.637186 3.612160 28 C 7.585810 4.080052 1.338132 4.022622 4.629549 29 C 7.818368 3.615856 2.346953 4.932883 5.117179 30 C 6.893076 2.343496 3.604926 4.785200 4.703495 31 C 5.569098 1.354862 4.063585 3.674887 3.686234 32 H 7.937965 6.962813 6.750976 4.709382 3.118293 33 H 6.803158 3.489886 4.763451 4.164103 2.137322 34 H 4.155329 4.775573 5.736689 0.973680 3.115658 35 H 2.840154 2.258896 6.215961 3.351960 4.126050 36 H 2.453377 7.187457 10.614186 6.052211 6.790026 37 H 4.428948 8.670640 11.367337 6.587772 7.206694 38 H 6.778181 10.749893 12.685348 7.987536 8.689542 39 H 7.116371 9.699376 9.771941 5.778067 7.315125 40 H 4.911491 7.319251 7.985822 3.600241 5.480230 41 H 6.564647 4.511351 2.593062 2.236708 3.702408 42 H 8.854161 4.505730 2.586261 5.975898 6.082622 43 H 7.323789 2.552230 4.506329 5.753572 5.442477 44 H 4.157526 2.306817 6.090314 3.354827 2.077631 45 H 3.481551 3.826018 6.745261 2.735493 2.035655 46 H 4.211266 4.651118 5.515659 2.569145 5.112901 47 H 3.483132 4.396336 6.601554 3.912417 5.936568 48 H 4.615667 3.492176 4.898604 3.310931 5.229931 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340901 6.321010 0.000000 9 N 8.993195 11.022327 7.623165 0.000000 10 C 1.320533 1.357556 5.615691 9.702832 0.000000 11 C 2.204909 1.317445 5.583128 11.157856 2.082321 12 C 2.418121 3.593571 3.333802 9.964062 3.456341 13 C 3.285333 4.348506 2.954331 9.976340 4.247249 14 C 4.581764 5.849132 2.474951 10.037629 5.682152 15 C 5.693196 6.839947 3.174238 10.358670 6.702273 16 C 4.650527 6.370734 1.302455 8.884077 5.912341 17 C 5.929074 7.971739 2.304211 7.761570 7.247737 18 C 5.119784 7.256013 1.376534 6.859493 6.414614 19 C 8.058980 10.155878 6.478414 1.161681 8.859115 20 C 5.473893 7.709413 2.456997 5.391645 6.673659 21 C 6.385215 8.648144 3.727499 4.830123 7.546508 22 C 7.093557 9.338865 4.870019 3.507945 8.134566 23 C 7.006450 9.182875 5.080942 2.591385 7.935379 24 C 6.179593 8.297455 4.239234 3.512030 7.101312 25 C 5.359406 7.519596 2.858693 4.834252 6.427677 26 C 4.036586 4.305310 4.417421 11.320602 4.632354 27 C 4.396464 4.328277 5.191057 11.506933 4.711965 28 C 5.485406 4.904436 6.542945 12.825814 5.567689 29 C 6.184086 5.421998 7.205720 13.902151 6.274225 30 C 5.934274 5.399209 6.674549 13.757616 6.213883 31 C 4.929887 4.865899 5.341755 12.530808 5.446240 32 H 2.098708 2.148566 6.223955 9.357102 1.081328 33 H 3.232981 2.146807 6.088785 12.118937 3.143460 34 H 3.106911 4.826311 1.961937 8.135962 4.194993 35 H 5.080121 6.129921 3.319101 10.934089 6.133267 36 H 6.794881 8.868312 3.346602 7.716480 8.101827 37 H 6.768106 9.004228 4.069450 5.634595 7.966384 38 H 7.928893 10.162173 5.831143 3.484721 8.942074 39 H 6.435844 8.413514 4.879571 3.492867 7.219862 40 H 4.950813 6.986042 2.505186 5.651424 5.987394 41 H 4.163704 4.335483 4.943161 10.708584 4.467749 42 H 7.129583 6.142023 8.281598 14.906453 7.096989 43 H 6.733349 6.106727 7.428067 14.660732 7.000902 44 H 3.250880 3.984200 4.059849 10.900697 4.122419 45 H 2.487667 4.185906 2.716049 9.138201 3.728535 46 H 5.559336 6.814819 2.986373 9.628209 6.538336 47 H 6.593609 7.846262 3.479762 10.549820 7.670544 48 H 6.047749 6.848043 4.177175 11.314981 6.911501 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.324569 1.551605 0.000000 14 C 4.762077 2.547612 1.562550 0.000000 15 C 5.821617 3.911774 2.549806 1.531564 0.000000 16 C 5.411931 2.954082 2.511771 1.501186 2.480224 17 C 7.171024 4.752191 4.800039 3.910668 4.681102 18 C 6.593283 4.336861 4.250162 3.666145 4.352818 19 C 10.202692 8.888113 8.893317 8.907449 9.259027 20 C 7.271266 5.300870 5.255662 4.925311 5.481110 21 C 8.272252 6.345529 6.501979 6.139197 6.773131 22 C 9.127170 7.416823 7.563684 7.334286 7.885293 23 C 9.096327 7.600713 7.594294 7.530714 7.930789 24 C 8.191696 6.751582 6.558809 6.582104 6.864954 25 C 7.234053 5.558546 5.305966 5.221490 5.556785 26 C 3.230183 2.504411 1.521250 2.531933 2.999775 27 C 3.569432 3.558450 2.528498 3.625204 3.677374 28 C 4.230528 4.694240 3.802970 4.775332 4.685277 29 C 4.586167 5.051939 4.343664 5.125018 5.128714 30 C 4.321003 4.372150 3.842951 4.418897 4.665604 31 C 3.655483 3.097689 2.557468 3.116092 3.629442 32 H 3.125898 4.441734 5.175448 6.581336 7.545489 33 H 1.081481 2.862221 3.513124 4.834756 5.836081 34 H 4.224084 2.612092 1.920589 2.522138 3.114218 35 H 4.919254 2.756665 2.168324 1.093923 2.157348 36 H 8.097526 5.711094 5.859861 4.948266 5.682669 37 H 8.542674 6.506172 6.797131 6.307348 7.053608 38 H 9.975540 8.282243 8.528536 8.268690 8.867421 39 H 8.417455 7.205613 6.898345 7.057248 7.205256 40 H 6.667083 5.065686 4.582036 4.589960 4.777671 41 H 3.818487 3.793144 2.718170 3.868251 3.826083 42 H 5.414357 6.097509 5.427265 6.178247 6.098924 43 H 5.003278 5.053273 4.690701 5.090470 5.379732 44 H 2.758355 1.091994 2.186481 2.829842 4.238536 45 H 3.312800 1.091703 2.178382 2.733825 4.167885 46 H 5.954821 4.192830 2.758003 2.160461 1.092078 47 H 6.793772 4.714339 3.506117 2.173487 1.093150 48 H 5.798534 4.234347 2.812103 2.169765 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227062 1.371079 0.000000 19 C 7.731671 6.613828 5.697832 0.000000 20 C 3.591265 2.536238 1.467993 4.229976 0.000000 21 C 4.719333 3.032380 2.501760 3.717437 1.401130 22 C 5.972998 4.409440 3.771985 2.451846 2.422367 23 C 6.318625 5.208973 4.268145 1.429707 2.800273 24 C 5.530930 4.941829 3.759069 2.453566 2.421992 25 C 4.147837 3.761047 2.481839 3.719785 1.400700 26 C 3.852801 6.226904 5.739578 10.265857 6.742922 27 C 4.873272 7.233883 6.554313 10.517443 7.367854 28 C 6.129259 8.526849 7.908902 11.856985 8.750571 29 C 6.570039 8.971573 8.541871 12.893594 9.534148 30 C 5.856063 8.187017 7.939918 12.698204 9.067038 31 C 4.508426 6.820109 6.580713 11.450610 7.731514 32 H 6.688297 7.830212 6.908256 8.609199 6.949132 33 H 5.700589 7.607703 7.159474 11.135349 7.986516 34 H 2.483603 4.219912 3.197890 7.076814 3.786494 35 H 2.118833 4.259066 4.327722 9.790421 5.694038 36 H 3.491326 1.080409 2.211997 6.608830 2.937745 37 H 4.827938 2.745142 2.728077 4.583869 2.160437 38 H 6.864510 5.076597 4.648536 2.669476 3.407051 39 H 6.172373 5.881465 4.629473 2.673089 3.406295 40 H 3.761170 4.026015 2.677762 4.596297 2.148628 41 H 4.897259 7.141841 6.286031 9.762338 6.913252 42 H 7.636826 10.040802 9.621041 13.913813 10.607290 43 H 6.494992 8.736951 8.632566 13.583251 9.834325 44 H 3.382154 5.117632 4.973209 9.809787 6.076301 45 H 2.537407 3.880354 3.478082 8.047390 4.407982 46 H 2.759010 4.803028 4.191007 8.565645 5.084188 47 H 2.698363 4.505248 4.412783 9.441897 5.596109 48 H 3.433134 5.713484 5.405747 10.231551 6.524727 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410874 1.401177 0.000000 24 C 2.785717 2.423094 1.400171 0.000000 25 C 2.412431 2.786961 2.411583 1.385469 0.000000 26 C 8.012609 9.050668 9.006019 7.897739 6.689874 27 C 8.695198 9.599910 9.356584 8.136449 7.054973 28 C 10.079012 10.984769 10.719850 9.480502 8.422931 29 C 10.824644 11.830392 11.693691 10.510582 9.371501 30 C 10.292278 11.397789 11.423661 10.334731 9.106938 31 C 8.933752 10.062843 10.147760 9.108592 7.848823 32 H 7.726302 8.140277 7.832357 7.055459 6.582378 33 H 9.019257 9.958206 9.980266 9.054397 8.016743 34 H 5.113299 5.994092 5.829330 4.705883 3.525511 35 H 6.797073 8.064146 8.390526 7.529037 6.155327 36 H 2.933262 4.254302 5.276096 5.284486 4.287100 37 H 1.085477 2.134143 3.389802 3.870897 3.400425 38 H 2.148722 1.084827 2.155048 3.404409 3.871735 39 H 3.870544 3.404776 2.154412 1.084847 2.148790 40 H 3.393082 3.871262 3.396388 2.145412 1.084334 41 H 8.258631 9.048270 8.672590 7.399978 6.420439 42 H 11.903646 12.898394 12.733802 11.531286 10.414149 43 H 11.011547 12.169522 12.280081 11.238599 9.978213 44 H 7.040222 8.188925 8.494790 7.714681 6.486223 45 H 5.352171 6.446449 6.739358 6.015262 4.828160 46 H 6.441352 7.424633 7.300489 6.139791 4.911926 47 H 6.796944 7.949398 8.099259 7.128099 5.817991 48 H 7.831964 8.930507 8.926221 7.808774 6.529287 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822840 2.428170 1.386446 0.000000 30 C 2.442104 2.787225 2.384886 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394186 1.384443 32 H 5.611143 5.560070 6.390674 7.185717 7.225748 33 H 3.025423 3.438839 3.827279 3.878900 3.505808 34 H 3.193728 3.607714 4.993596 5.873769 5.631551 35 H 2.748983 4.031468 4.988191 5.038077 4.081665 36 H 7.280645 8.309346 9.596976 10.010479 9.180843 37 H 8.314876 9.137445 10.505974 11.136344 10.479759 38 H 10.029688 10.623260 12.008895 12.824295 12.346019 39 H 8.121701 8.175735 9.467929 10.592335 10.558345 40 H 5.868465 6.119179 7.467290 8.466230 8.293099 41 H 2.144730 1.082704 2.149707 3.405265 3.869827 42 H 3.906595 3.402540 2.144766 1.084043 2.166086 43 H 3.408504 3.871015 3.383735 2.166647 1.084405 44 H 2.715334 3.948741 4.877098 4.928603 4.004459 45 H 3.453035 4.474037 5.692958 6.109521 5.407945 46 H 3.322195 3.670047 4.771188 5.480165 5.254108 47 H 4.008775 4.737816 5.665807 5.992573 5.434409 48 H 2.662404 3.192100 3.949830 4.272470 3.887375 31 32 33 34 35 31 C 0.000000 32 H 6.490684 0.000000 33 H 3.052342 4.158301 0.000000 34 H 4.430690 4.822197 4.808054 0.000000 35 H 2.807487 7.106733 4.793427 3.518990 0.000000 36 H 7.816826 8.631818 8.543879 5.258366 5.204849 37 H 9.100154 8.215249 9.227648 5.649242 6.812157 38 H 10.996776 8.904079 10.812615 7.019743 8.936622 39 H 9.407899 7.081070 9.301111 4.984530 8.066289 40 H 7.091795 6.215183 7.405689 2.731329 5.606521 41 H 3.368343 5.172680 3.973066 3.164632 4.516609 42 H 3.389506 7.965435 4.643326 6.927122 6.047175 43 H 2.133473 8.032146 4.069618 6.551268 4.550169 44 H 2.775152 5.156293 2.734495 3.611918 2.594829 45 H 4.087944 4.572756 3.812808 2.518254 3.038796 46 H 4.258858 7.272803 6.122206 2.676381 3.059560 47 H 4.440096 8.507044 6.783166 3.933831 2.523652 48 H 3.086976 7.800575 5.645022 3.769914 2.476786 36 37 38 39 40 36 H 0.000000 37 H 2.313651 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299316 4.955669 4.297976 0.000000 40 H 4.754560 4.294938 4.956050 2.478377 0.000000 41 H 8.218192 8.812480 10.093428 7.335955 5.439490 42 H 11.075741 12.220287 13.896805 11.572393 9.489745 43 H 9.680634 11.114245 13.085571 11.515851 9.207518 44 H 6.009871 7.058629 8.999906 8.225959 6.039470 45 H 4.786969 5.462682 7.270617 6.585693 4.512072 46 H 5.816218 6.879777 8.452581 6.364899 4.026500 47 H 5.399133 6.987047 8.883146 7.543860 5.152067 48 H 6.713358 8.115250 9.923447 8.071599 5.684210 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529259 0.000000 44 H 4.433268 5.925557 4.483932 0.000000 45 H 4.548295 7.165852 6.054850 1.776247 0.000000 46 H 3.505790 6.443035 6.090433 4.754892 4.373850 47 H 4.904114 6.914527 6.016811 4.936856 4.823151 48 H 3.546390 5.176267 4.590450 4.427823 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340537 0.0735369 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5100917836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4726764058 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000080 -0.000017 0.000009 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000000674 0.000000352 2 9 -0.000000557 -0.000000168 0.000000393 3 9 0.000000393 0.000000809 0.000000833 4 8 0.000001078 0.000001052 -0.000000794 5 7 -0.000002736 -0.000000136 -0.000001555 6 7 0.000000569 0.000000108 0.000002277 7 7 -0.000000751 0.000000153 0.000001663 8 7 0.000001621 0.000000178 -0.000000308 9 7 -0.000000050 0.000000312 0.000000492 10 6 -0.000000019 0.000001295 -0.000000243 11 6 0.000000061 0.000000477 0.000000155 12 6 -0.000000542 -0.000000898 -0.000000717 13 6 0.000000163 0.000000418 0.000000300 14 6 0.000000499 0.000000122 -0.000001270 15 6 0.000000575 0.000000357 -0.000000685 16 6 -0.000000693 -0.000000359 -0.000001137 17 6 -0.000000726 -0.000000582 -0.000001196 18 6 -0.000001124 -0.000001185 0.000000267 19 6 0.000000805 -0.000000649 0.000000998 20 6 -0.000000642 -0.000000170 0.000000466 21 6 -0.000000148 -0.000000539 0.000000176 22 6 -0.000002539 0.000000659 0.000000619 23 6 -0.000000401 0.000000170 0.000001486 24 6 0.000001065 0.000000026 -0.000002036 25 6 -0.000000191 0.000000427 -0.000000498 26 6 -0.000000921 -0.000000056 0.000000423 27 6 0.000000963 0.000000399 -0.000000198 28 6 0.000000282 0.000001308 -0.000000325 29 6 0.000000362 0.000000024 0.000000461 30 6 0.000000812 -0.000000165 -0.000000685 31 6 0.000001079 -0.000000246 -0.000000978 32 1 -0.000001416 0.000000643 0.000000663 33 1 -0.000000564 0.000000334 0.000000551 34 1 -0.000000112 -0.000000339 0.000001281 35 1 0.000000136 -0.000000426 -0.000000412 36 1 -0.000000101 -0.000000774 -0.000000906 37 1 -0.000000280 -0.000000811 -0.000000391 38 1 -0.000000404 -0.000000511 -0.000000380 39 1 0.000000858 0.000000070 0.000000026 40 1 0.000000533 0.000000075 -0.000000675 41 1 0.000000480 0.000000576 0.000000506 42 1 0.000000403 0.000000355 0.000000803 43 1 0.000000315 -0.000000087 0.000000053 44 1 -0.000000468 -0.000000273 -0.000000004 45 1 -0.000000321 -0.000000349 0.000000779 46 1 0.000000832 -0.000000133 -0.000000067 47 1 0.000000679 -0.000000561 -0.000000664 48 1 0.000000821 -0.000000256 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002736 RMS 0.000000760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002901 RMS 0.000000413 Search for a local minimum. Step number 229 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 DE= 8.91D-11 DEPred=-8.20D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00194 0.00244 0.00328 0.00395 0.00430 Eigenvalues --- 0.00604 0.00684 0.00927 0.01203 0.01396 Eigenvalues --- 0.01461 0.01652 0.01731 0.01829 0.01872 Eigenvalues --- 0.01927 0.02003 0.02033 0.02110 0.02140 Eigenvalues --- 0.02152 0.02170 0.02191 0.02213 0.02237 Eigenvalues --- 0.02262 0.02296 0.02337 0.02469 0.02657 Eigenvalues --- 0.02830 0.03212 0.03523 0.04111 0.04514 Eigenvalues --- 0.04576 0.04836 0.05082 0.05193 0.05442 Eigenvalues --- 0.05510 0.05575 0.05797 0.06375 0.06629 Eigenvalues --- 0.07029 0.07761 0.07967 0.08616 0.10897 Eigenvalues --- 0.11163 0.11707 0.12527 0.13495 0.13849 Eigenvalues --- 0.14102 0.14295 0.14602 0.14978 0.15104 Eigenvalues --- 0.15201 0.15613 0.15727 0.15887 0.15912 Eigenvalues --- 0.16736 0.17825 0.18211 0.18501 0.18922 Eigenvalues --- 0.19942 0.20419 0.21003 0.21694 0.21883 Eigenvalues --- 0.22068 0.22130 0.22516 0.22943 0.23570 Eigenvalues --- 0.24132 0.24464 0.24791 0.25706 0.26205 Eigenvalues --- 0.26660 0.27025 0.27962 0.28985 0.29211 Eigenvalues --- 0.30739 0.31911 0.32319 0.32805 0.33191 Eigenvalues --- 0.33725 0.33983 0.34225 0.34617 0.34751 Eigenvalues --- 0.34929 0.35017 0.35369 0.35539 0.35851 Eigenvalues --- 0.35931 0.36101 0.36399 0.36936 0.37057 Eigenvalues --- 0.37683 0.38096 0.38460 0.39195 0.41141 Eigenvalues --- 0.41283 0.41866 0.43324 0.43578 0.45212 Eigenvalues --- 0.45487 0.45621 0.46617 0.46873 0.47077 Eigenvalues --- 0.47800 0.48857 0.49110 0.49605 0.50561 Eigenvalues --- 0.50919 0.52349 0.53241 0.54455 0.55194 Eigenvalues --- 0.58231 0.62949 1.22847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.26359119D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94314843D-03 Quartic linear search produced a step of -0.89287. Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 -0.00000 0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00001 2.93210 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 -0.00000 0.00000 -0.00000 2.83683 R25 2.06722 0.00000 -0.00000 0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70175 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64594 0.00000 0.00001 0.00000 0.00001 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21157 0.00000 -0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 0.00000 1.92671 A19 1.91590 0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.110211D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932632 6.655182 2 9 0 -2.048453 10.786331 2.831787 3 9 0 2.369578 9.510056 -0.033309 4 8 0 1.063257 8.401862 4.432469 5 7 0 1.116167 11.122826 5.115053 6 7 0 2.082068 10.826778 6.007283 7 7 0 2.796611 12.409245 4.554806 8 7 0 -0.504009 7.371636 6.474174 9 7 0 3.790341 4.335423 11.992568 10 6 0 3.063921 11.625401 5.630487 11 6 0 1.562608 12.059140 4.254265 12 6 0 -0.124542 10.393504 5.118205 13 6 0 -0.076256 9.167879 4.167953 14 6 0 -1.366549 8.305741 4.350767 15 6 0 -1.345558 7.084261 3.427061 16 6 0 -1.491310 7.859256 5.778578 17 6 0 -2.204459 7.262003 8.025251 18 6 0 -0.879871 7.033823 7.754587 19 6 0 3.001859 4.798015 11.275764 20 6 0 0.115777 6.469316 8.673839 21 6 0 -0.119572 6.404954 10.053562 22 6 0 0.820874 5.856415 10.908801 23 6 0 2.028332 5.364760 10.395358 24 6 0 2.278118 5.434464 9.019408 25 6 0 1.329003 5.981847 8.171423 26 6 0 0.036604 9.654009 2.730893 27 6 0 1.163758 9.344265 1.971466 28 6 0 1.277951 9.821953 0.674977 29 6 0 0.301308 10.612545 0.089007 30 6 0 -0.827808 10.929827 0.836439 31 6 0 -0.939404 10.449651 2.130139 32 1 0 4.007956 11.647145 6.157360 33 1 0 0.960243 12.445481 3.443401 34 1 0 0.944306 8.018628 5.319621 35 1 0 -2.230679 8.930549 4.106716 36 1 0 -2.751821 7.052528 8.932884 37 1 0 -1.038896 6.806120 10.468492 38 1 0 0.634299 5.812730 11.976569 39 1 0 3.215050 5.056915 8.623794 40 1 0 1.516989 6.032261 7.104698 41 1 0 1.949466 8.739793 2.406809 42 1 0 0.429791 10.968731 -0.926754 43 1 0 -1.624430 11.544380 0.431903 44 1 0 -0.941864 11.060918 4.837145 45 1 0 -0.279912 10.058416 6.145529 46 1 0 -0.449800 6.490520 3.621293 47 1 0 -2.227596 6.459944 3.592031 48 1 0 -1.333211 7.398132 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862890 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646100 4.234456 4.783068 0.000000 5 N 5.422787 3.916803 5.538745 2.805773 0.000000 6 N 5.875170 5.210241 6.189116 3.065654 1.347844 7 N 7.611296 5.392336 5.444120 4.367906 2.189211 8 N 2.554530 5.226130 7.428167 2.772408 4.306228 9 N 9.348537 12.634304 13.168793 9.007109 10.025979 10 C 7.164608 5.888389 6.085669 3.978580 2.076536 11 C 6.596592 4.084513 5.052951 3.695509 1.347943 12 C 4.077588 3.013877 5.791305 2.418210 1.439193 13 C 4.024884 2.879981 4.873375 1.398299 2.478041 14 C 2.843206 2.987578 5.884653 2.433078 3.831968 15 C 3.720667 3.814937 5.626800 2.923920 5.021893 16 C 1.737434 4.190675 7.170051 2.938068 4.229668 17 C 1.715597 6.278320 9.534985 4.988520 5.865302 18 C 2.543125 6.299275 8.794429 4.084575 5.260348 19 C 8.189818 11.518087 12.267772 7.973492 9.028478 20 C 3.982412 7.579583 9.494216 4.756225 5.943138 21 C 4.703171 8.664357 10.843545 6.081399 6.940766 22 C 6.076481 9.888138 11.639473 6.962825 7.835164 23 C 6.764797 10.159785 11.227512 6.761021 7.865684 24 C 6.291201 9.254640 9.928268 5.596549 6.996541 25 C 4.975423 7.937379 8.991589 4.461712 5.984677 26 C 5.246052 2.374825 3.619987 2.348882 3.001183 27 C 6.417184 3.624639 2.345338 2.637188 3.612158 28 C 7.585799 4.080052 1.338132 4.022623 4.629549 29 C 7.818352 3.615856 2.346953 4.932884 5.117179 30 C 6.893060 2.343497 3.604925 4.785202 4.703490 31 C 5.569083 1.354863 4.063583 3.674889 3.686223 32 H 7.937956 6.962795 6.750986 4.709391 3.118294 33 H 6.803129 3.489857 4.763450 4.164098 2.137322 34 H 4.155322 4.775574 5.736690 0.973682 3.115674 35 H 2.840153 2.258889 6.215948 3.351961 4.126040 36 H 2.453374 7.187447 10.614178 6.052211 6.790028 37 H 4.428949 8.670672 11.367356 6.587793 7.206771 38 H 6.778182 10.749926 12.685369 7.987557 8.689633 39 H 7.116376 9.699382 9.771935 5.778069 7.315179 40 H 4.911494 7.319243 7.985806 3.600235 5.480255 41 H 6.564641 4.511350 2.593063 2.236708 3.702407 42 H 8.854143 4.505728 2.586262 5.975898 6.082622 43 H 7.323770 2.552230 4.506329 5.753574 5.442469 44 H 4.157480 2.306816 6.090332 3.354825 2.077632 45 H 3.481535 3.826028 6.745260 2.735479 2.035653 46 H 4.211263 4.651130 5.515669 2.569159 5.112908 47 H 3.483153 4.396327 6.601536 3.912428 5.936566 48 H 4.615680 3.492186 4.898576 3.310923 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340943 6.321042 0.000000 9 N 8.993305 11.022450 7.623169 0.000000 10 C 1.320533 1.357555 5.615732 9.702965 0.000000 11 C 2.204909 1.317445 5.583153 11.157954 2.082320 12 C 2.418122 3.593572 3.333817 9.964111 3.456341 13 C 3.285338 4.348502 2.954339 9.976362 4.247250 14 C 4.581772 5.849126 2.474951 10.037632 5.682155 15 C 5.693207 6.839944 3.174222 10.358642 6.702279 16 C 4.650541 6.370737 1.302456 8.884082 5.912352 17 C 5.929092 7.971750 2.304212 7.761578 7.247756 18 C 5.119831 7.256052 1.376535 6.859499 6.414662 19 C 8.059088 10.155994 6.478418 1.161681 8.859244 20 C 5.473966 7.709479 2.456998 5.391649 6.673736 21 C 6.385305 8.648234 3.727504 4.830126 7.546607 22 C 7.093659 9.338971 4.870023 3.507948 8.134682 23 C 7.006550 9.182977 5.080944 2.591387 7.935494 24 C 6.179676 8.297535 4.239231 3.512035 7.101407 25 C 5.359475 7.519657 2.858688 4.834258 6.427752 26 C 4.036588 4.305302 4.417424 11.320624 4.632351 27 C 4.396471 4.328275 5.191059 11.506951 4.711968 28 C 5.485414 4.904435 6.542944 12.825833 5.567692 29 C 6.184091 5.421995 7.205718 13.902172 6.274225 30 C 5.934275 5.399198 6.674550 13.757640 6.213877 31 C 4.929884 4.865884 5.341758 12.530832 5.446231 32 H 2.098706 2.148565 6.224000 9.357259 1.081328 33 H 3.232982 2.146807 6.088802 12.119024 3.143459 34 H 3.106942 4.826333 1.961940 8.135978 4.195022 35 H 5.080121 6.129907 3.319105 10.934099 6.133262 36 H 6.794895 8.868319 3.346602 7.716490 8.101842 37 H 6.768198 9.004322 4.069459 5.634597 7.966484 38 H 7.929003 10.162292 5.831148 3.484723 8.942201 39 H 6.435922 8.413591 4.879569 3.492872 7.219953 40 H 4.950861 6.986079 2.505178 5.651430 5.987446 41 H 4.163713 4.335484 4.943162 10.708598 4.467756 42 H 7.129589 6.142020 8.281594 14.906473 7.096990 43 H 6.733345 6.106711 7.428067 14.660757 7.000891 44 H 3.250878 3.984206 4.059850 10.900740 4.122420 45 H 2.487658 4.185904 2.716066 9.138242 3.728529 46 H 5.559356 6.814832 2.986341 9.628162 6.538356 47 H 6.593625 7.846259 3.479753 10.549795 7.670554 48 H 6.047747 6.848026 4.177157 11.314945 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549807 1.531563 0.000000 16 C 5.411929 2.954076 2.511770 1.501186 2.480220 17 C 7.171029 4.752186 4.800038 3.910667 4.681095 18 C 6.593313 4.336876 4.250170 3.666146 4.352802 19 C 10.202785 8.888161 8.893339 8.907453 9.259000 20 C 7.271319 5.300900 5.255676 4.925312 5.481088 21 C 8.272327 6.345573 6.502001 6.139203 6.773109 22 C 9.127257 7.416872 7.563707 7.334291 7.885268 23 C 9.096408 7.600755 7.594313 7.530715 7.930761 24 C 8.191757 6.751610 6.558818 6.582100 6.864925 25 C 7.234099 5.558565 5.305971 5.221484 5.556758 26 C 3.230171 2.504412 1.521249 2.531927 2.999771 27 C 3.569426 3.558453 2.528498 3.625197 3.677369 28 C 4.230524 4.694245 3.802969 4.775323 4.685267 29 C 4.586162 5.051946 4.343663 5.125006 5.128700 30 C 4.320991 4.372156 3.842951 4.418887 4.665594 31 C 3.655465 3.097691 2.557469 3.116085 3.629438 32 H 3.125897 4.441733 5.175450 6.581342 7.545499 33 H 1.081481 2.862225 3.513115 4.834741 5.836066 34 H 4.224099 2.612095 1.920589 2.522134 3.114210 35 H 4.919236 2.756659 2.168321 1.093923 2.157348 36 H 8.097526 5.711085 5.859857 4.948264 5.682663 37 H 8.542755 6.506223 6.797160 6.307359 7.053591 38 H 9.975639 8.282299 8.528564 8.268697 8.867396 39 H 8.417511 7.205637 6.898350 7.057242 7.205227 40 H 6.667107 5.065690 4.582030 4.589949 4.777644 41 H 3.818483 3.793144 2.718168 3.868246 3.826079 42 H 5.414353 6.097516 5.427263 6.178234 6.098908 43 H 5.003263 5.053277 4.690700 5.090460 5.379722 44 H 2.758365 1.091995 2.186480 2.829828 4.238527 45 H 3.312802 1.091704 2.178380 2.733829 4.167885 46 H 5.954827 4.192831 2.758011 2.160460 1.092078 47 H 6.793761 4.714334 3.506118 2.173488 1.093150 48 H 5.798514 4.234340 2.812097 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453571 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226900 5.739582 10.265877 6.742932 27 C 4.873268 7.233880 6.554316 10.517460 7.367862 28 C 6.129252 8.526844 7.908904 11.857002 8.750578 29 C 6.570030 8.971564 8.541871 12.893613 9.534154 30 C 5.856054 8.187009 7.939920 12.698226 9.067047 31 C 4.508420 6.820103 6.580717 11.450632 7.731524 32 H 6.688311 7.830235 6.908309 8.609348 6.949219 33 H 5.700581 7.607702 7.159496 11.135431 7.986560 34 H 2.483600 4.219910 3.197894 7.076829 3.786503 35 H 2.118834 4.259067 4.327726 9.790431 5.694043 36 H 3.491324 1.080408 2.211997 6.608839 2.937748 37 H 4.827947 2.745140 2.728079 4.583871 2.160437 38 H 6.864516 5.076598 4.648538 2.669479 3.407051 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026022 2.677764 4.596302 2.148631 41 H 4.897256 7.141838 6.286034 9.762351 6.913258 42 H 7.636815 10.040792 9.621040 13.913831 10.607295 43 H 6.494982 8.736940 8.632567 13.583273 9.834333 44 H 3.382134 5.117609 4.973210 9.809828 6.076318 45 H 2.537409 3.880356 3.478101 8.047431 4.408011 46 H 2.758996 4.803006 4.190974 8.565597 5.084147 47 H 2.698366 4.505250 4.412774 9.441873 5.596093 48 H 3.433131 5.713480 5.405732 10.231517 6.524703 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050689 9.006035 7.897745 6.689875 27 C 8.695215 9.599928 9.356597 8.136451 7.054972 28 C 10.079028 10.984788 10.719863 9.480503 8.422929 29 C 10.824662 11.830412 11.693705 10.510584 9.371498 30 C 10.292299 11.397812 11.423678 10.334736 9.106938 31 C 8.933774 10.062867 10.147779 9.108599 7.848824 32 H 7.726412 8.140408 7.832490 7.055571 6.582465 33 H 9.019322 9.958283 9.980337 9.054447 8.016778 34 H 5.113314 5.994108 5.829343 4.705889 3.525513 35 H 6.797086 8.064157 8.390533 7.529037 6.155324 36 H 2.933259 4.254302 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258645 9.048285 8.672600 7.399979 6.420437 42 H 11.903663 12.898413 12.733815 11.531287 10.414145 43 H 11.011567 12.169546 12.280098 11.238604 9.978212 44 H 7.040253 8.188962 8.494823 7.714700 6.486232 45 H 5.352215 6.446495 6.739395 6.015283 4.828174 46 H 6.441309 7.424586 7.300441 6.139743 4.911881 47 H 6.796924 7.949373 8.099235 7.128078 5.817972 48 H 7.831942 8.930480 8.926188 7.808736 6.529253 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560075 6.390679 7.185718 7.225742 33 H 3.025408 3.438830 3.827272 3.878893 3.505793 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748974 4.031459 4.988179 5.038061 4.081651 36 H 7.280639 8.309341 9.596969 10.010468 9.180832 37 H 8.314903 9.137468 10.505997 11.136369 10.479788 38 H 10.029715 10.623284 12.008920 12.824322 12.346049 39 H 8.121703 8.175734 9.467926 10.592332 10.558346 40 H 5.868455 6.119168 7.467276 8.466215 8.293086 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715343 3.948754 4.877116 4.928623 4.004477 45 H 3.453037 4.474036 5.692960 6.109528 5.407955 46 H 3.322208 3.670062 4.771200 5.480173 5.254117 47 H 4.008767 4.737807 5.665790 5.992548 5.434385 48 H 2.662393 3.192080 3.949806 4.272448 3.887363 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052319 4.158300 0.000000 34 H 4.430691 4.822229 4.808063 0.000000 35 H 2.807476 7.106730 4.793404 3.518987 0.000000 36 H 7.816817 8.631838 8.543873 5.258363 5.204848 37 H 9.100184 8.215357 9.227721 5.649260 6.812176 38 H 10.996806 8.904221 10.812704 7.019762 8.936637 39 H 9.407902 7.081181 9.301157 4.984534 8.066287 40 H 7.091786 6.215246 7.405703 2.731322 5.606512 41 H 3.368342 5.172689 3.973060 3.164632 4.516602 42 H 3.389503 7.965436 4.643321 6.927123 6.047157 43 H 2.133472 8.032135 4.069599 6.551268 4.550155 44 H 2.775164 5.156292 2.734510 3.611918 2.594812 45 H 4.087952 4.572746 3.812815 2.518247 3.038805 46 H 4.258869 7.272827 6.122208 2.676372 3.059560 47 H 4.440082 8.507060 6.783145 3.933831 2.523648 48 H 3.086972 7.800569 5.644997 3.769895 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812499 10.093447 7.335952 5.439478 42 H 11.075728 12.220311 13.896831 11.572389 9.489729 43 H 9.680621 11.114274 13.085602 11.515852 9.207506 44 H 6.009843 7.058668 8.999952 8.225977 6.039465 45 H 4.786966 5.462737 7.270671 6.585709 4.512070 46 H 5.816198 6.879737 8.452533 6.364854 4.026459 47 H 5.399137 6.987028 8.883119 7.543840 5.152053 48 H 6.713356 8.115236 9.923421 8.071558 5.684173 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925577 4.483948 0.000000 45 H 4.548288 7.165859 6.054861 1.776249 0.000000 46 H 3.505806 6.443041 6.090441 4.754889 4.373844 47 H 4.904111 6.914498 6.016786 4.936839 4.823155 48 H 3.546369 5.176244 4.590443 4.427819 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085644474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711490680 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000007 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000070 0.000009 -0.000003 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000746 -0.000000660 2 9 -0.000000090 -0.000000319 -0.000000190 3 9 0.000000755 0.000000874 0.000000429 4 8 0.000000361 0.000000157 0.000000060 5 7 -0.000000777 0.000000228 0.000000282 6 7 -0.000000508 0.000000170 0.000000608 7 7 -0.000000569 0.000000470 0.000000795 8 7 -0.000000009 -0.000000288 -0.000000322 9 7 -0.000000246 0.000000293 0.000000272 10 6 -0.000000655 0.000000929 0.000000634 11 6 -0.000000514 0.000000473 0.000000394 12 6 -0.000000396 -0.000000047 -0.000000035 13 6 -0.000000039 -0.000000064 -0.000000046 14 6 0.000000208 -0.000000288 -0.000000328 15 6 0.000000646 -0.000000243 -0.000000459 16 6 0.000000149 -0.000000460 -0.000000280 17 6 -0.000000230 -0.000000762 -0.000000517 18 6 0.000000072 -0.000000426 -0.000000253 19 6 -0.000000127 0.000000193 0.000000270 20 6 -0.000000129 -0.000000228 -0.000000325 21 6 -0.000000391 -0.000000460 -0.000000309 22 6 -0.000000288 -0.000000311 -0.000000057 23 6 -0.000000192 0.000000017 0.000000117 24 6 0.000000079 0.000000185 0.000000124 25 6 0.000000047 0.000000098 -0.000000076 26 6 0.000000245 0.000000130 0.000000074 27 6 0.000000450 0.000000456 0.000000244 28 6 0.000000492 0.000000555 0.000000180 29 6 0.000000600 0.000000430 0.000000093 30 6 0.000000331 0.000000129 -0.000000154 31 6 0.000000079 -0.000000186 -0.000000038 32 1 -0.000000935 0.000000735 0.000000827 33 1 -0.000000543 0.000000293 0.000000399 34 1 0.000000129 0.000000143 0.000000082 35 1 0.000000123 -0.000000498 -0.000000438 36 1 -0.000000333 -0.000000976 -0.000000540 37 1 -0.000000537 -0.000000646 -0.000000353 38 1 -0.000000534 -0.000000376 -0.000000115 39 1 0.000000214 0.000000376 0.000000248 40 1 0.000000227 0.000000109 0.000000083 41 1 0.000000507 0.000000543 0.000000311 42 1 0.000000572 0.000000446 0.000000246 43 1 0.000000203 -0.000000087 -0.000000119 44 1 -0.000000408 -0.000000191 0.000000010 45 1 -0.000000502 -0.000000239 0.000000128 46 1 0.000000779 -0.000000047 -0.000000299 47 1 0.000000876 -0.000000341 -0.000000600 48 1 0.000000828 -0.000000202 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000976 RMS 0.000000411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000051 Search for a local minimum. Step number 230 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 133 134 135 136 137 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 157 158 159 160 161 162 163 164 166 167 168 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 198 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 219 220 222 223 224 225 226 228 229 230 DE= -5.91D-11 DEPred=-1.11D-10 R= 5.32D-01 Trust test= 5.32D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00158 0.00217 0.00348 0.00398 0.00547 Eigenvalues --- 0.00671 0.00756 0.01155 0.01328 0.01520 Eigenvalues --- 0.01613 0.01693 0.01799 0.01905 0.01918 Eigenvalues --- 0.02016 0.02030 0.02069 0.02114 0.02142 Eigenvalues --- 0.02155 0.02192 0.02216 0.02241 0.02258 Eigenvalues --- 0.02301 0.02331 0.02440 0.02466 0.02681 Eigenvalues --- 0.02842 0.03390 0.03658 0.04210 0.04585 Eigenvalues --- 0.04789 0.04905 0.05145 0.05286 0.05314 Eigenvalues --- 0.05504 0.05603 0.05851 0.06475 0.06528 Eigenvalues --- 0.06943 0.07952 0.08460 0.08819 0.10999 Eigenvalues --- 0.11673 0.12013 0.12550 0.13595 0.13756 Eigenvalues --- 0.13886 0.14535 0.14613 0.14997 0.15193 Eigenvalues --- 0.15280 0.15692 0.15811 0.15932 0.16361 Eigenvalues --- 0.17509 0.17848 0.18393 0.18726 0.19145 Eigenvalues --- 0.20100 0.20729 0.20964 0.21597 0.21952 Eigenvalues --- 0.22222 0.22326 0.22503 0.23120 0.23419 Eigenvalues --- 0.24165 0.24770 0.24928 0.25722 0.26576 Eigenvalues --- 0.26678 0.27157 0.28584 0.29286 0.29875 Eigenvalues --- 0.30339 0.31819 0.32506 0.32927 0.33389 Eigenvalues --- 0.33626 0.34259 0.34405 0.34627 0.34936 Eigenvalues --- 0.35098 0.35154 0.35429 0.35592 0.35863 Eigenvalues --- 0.35999 0.36194 0.36538 0.36891 0.37370 Eigenvalues --- 0.37461 0.37848 0.38547 0.39082 0.40843 Eigenvalues --- 0.41812 0.43072 0.43453 0.43619 0.45174 Eigenvalues --- 0.45741 0.45861 0.46803 0.47008 0.47711 Eigenvalues --- 0.48409 0.48579 0.49721 0.49963 0.50467 Eigenvalues --- 0.51128 0.52412 0.52882 0.54764 0.55339 Eigenvalues --- 0.59368 0.63909 1.23652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.24013941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58270372D-03 Quartic linear search produced a step of -0.25792. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 -0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 -0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 0.00000 2.10022 A5 2.26390 0.00000 -0.00000 0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 -0.00000 0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 -0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 -0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 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 0.000024 0.000004 NO Predicted change in Energy=-3.135093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989604 7.932588 6.655168 2 9 0 -2.048459 10.786327 2.831784 3 9 0 2.369580 9.510069 -0.033307 4 8 0 1.063252 8.401861 4.432463 5 7 0 1.116167 11.122815 5.115064 6 7 0 2.082063 10.826749 6.007295 7 7 0 2.796626 12.409221 4.554833 8 7 0 -0.504004 7.371642 6.474171 9 7 0 3.790347 4.335454 11.992579 10 6 0 3.063925 11.625366 5.630510 11 6 0 1.562621 12.059130 4.254285 12 6 0 -0.124547 10.393504 5.118203 13 6 0 -0.076261 9.167878 4.167949 14 6 0 -1.366553 8.305741 4.350763 15 6 0 -1.345569 7.084267 3.427049 16 6 0 -1.491311 7.859247 5.778572 17 6 0 -2.204463 7.261968 8.025238 18 6 0 -0.879870 7.033816 7.754581 19 6 0 3.001867 4.798042 11.275771 20 6 0 0.115781 6.469320 8.673835 21 6 0 -0.119557 6.404989 10.053561 22 6 0 0.820890 5.856456 10.908803 23 6 0 2.028339 5.364779 10.395361 24 6 0 2.278114 5.434453 9.019408 25 6 0 1.328998 5.981830 8.171419 26 6 0 0.036599 9.654010 2.730890 27 6 0 1.163756 9.344270 1.971464 28 6 0 1.277951 9.821961 0.674977 29 6 0 0.301308 10.612555 0.089008 30 6 0 -0.827809 10.929833 0.836439 31 6 0 -0.939408 10.449652 2.130137 32 1 0 4.007957 11.647097 6.157387 33 1 0 0.960263 12.445484 3.443423 34 1 0 0.944307 8.018638 5.319621 35 1 0 -2.230684 8.930552 4.106720 36 1 0 -2.751826 7.052474 8.932866 37 1 0 -1.038873 6.806175 10.468490 38 1 0 0.634324 5.812796 11.976574 39 1 0 3.215040 5.056887 8.623793 40 1 0 1.516977 6.032222 7.104691 41 1 0 1.949464 8.739797 2.406807 42 1 0 0.429792 10.968744 -0.926752 43 1 0 -1.624432 11.544386 0.431903 44 1 0 -0.941858 11.060926 4.837131 45 1 0 -0.279935 10.058419 6.145526 46 1 0 -0.449796 6.490540 3.621253 47 1 0 -2.227592 6.459935 3.592038 48 1 0 -1.333256 7.398145 2.380221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862905 0.000000 3 F 8.714643 5.418178 0.000000 4 O 4.646103 4.234454 4.783067 0.000000 5 N 5.422805 3.916817 5.538747 2.805768 0.000000 6 N 5.875177 5.210251 6.189119 3.065641 1.347845 7 N 7.611314 5.392359 5.444124 4.367893 2.189210 8 N 2.554530 5.226127 7.428165 2.772403 4.306207 9 N 9.348533 12.634302 13.168795 9.007111 10.025952 10 C 7.164617 5.888406 6.085674 3.978566 2.076536 11 C 6.596616 4.084537 5.052954 3.695502 1.347942 12 C 4.077612 3.013879 5.791303 2.418211 1.439192 13 C 4.024893 2.879979 4.873375 1.398299 2.478041 14 C 2.843205 2.987574 5.884655 2.433078 3.831965 15 C 3.720652 3.814924 5.626802 2.923924 5.021892 16 C 1.737435 4.190677 7.170051 2.938066 4.229664 17 C 1.715596 6.278329 9.534987 4.988522 5.865307 18 C 2.543124 6.299276 8.794428 4.084573 5.260335 19 C 8.189815 11.518084 12.267772 7.973493 9.028450 20 C 3.982410 7.579581 9.494213 4.756222 5.943117 21 C 4.703170 8.664344 10.843534 6.081387 6.940724 22 C 6.076480 9.888126 11.639464 6.962816 7.835122 23 C 6.764794 10.159782 11.227511 6.761021 7.865657 24 C 6.291198 9.254647 9.928276 5.596558 6.996533 25 C 4.975420 7.937387 8.991597 4.461722 5.984674 26 C 5.246061 2.374824 3.619987 2.348882 3.001189 27 C 6.417189 3.624638 2.345338 2.637187 3.612161 28 C 7.585805 4.080052 1.338132 4.022622 4.629554 29 C 7.818361 3.615856 2.346953 4.932883 5.117187 30 C 6.893071 2.343497 3.604925 4.785201 4.703501 31 C 5.569095 1.354863 4.063583 3.674888 3.686235 32 H 7.937961 6.962811 6.750990 4.709374 3.118294 33 H 6.803160 3.489887 4.763454 4.164096 2.137322 34 H 4.155328 4.775572 5.736690 0.973682 3.115653 35 H 2.840154 2.258887 6.215955 3.351961 4.126038 36 H 2.453375 7.187460 10.614181 6.052214 6.790041 37 H 4.428948 8.670649 11.367336 6.587773 7.206715 38 H 6.778181 10.749909 12.685354 7.987543 8.689580 39 H 7.116372 9.699396 9.771950 5.778086 7.315184 40 H 4.911490 7.319261 7.985823 3.600257 5.480273 41 H 6.564644 4.511350 2.593062 2.236707 3.702406 42 H 8.854152 4.505729 2.586262 5.975897 6.082630 43 H 7.323783 2.552230 4.506329 5.753572 5.442482 44 H 4.157525 2.306814 6.090316 3.354825 2.077629 45 H 3.481551 3.826018 6.745265 2.735492 2.035655 46 H 4.211267 4.651104 5.515636 2.569149 5.112894 47 H 3.483121 4.396333 6.601548 3.912422 5.936563 48 H 4.615657 3.492163 4.898605 3.310951 5.229933 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340908 6.321014 0.000000 9 N 8.993262 11.022397 7.623169 0.000000 10 C 1.320533 1.357555 5.615697 9.702908 0.000000 11 C 2.204910 1.317445 5.583133 11.157917 2.082320 12 C 2.418121 3.593571 3.333809 9.964105 3.456341 13 C 3.285332 4.348501 2.954334 9.976362 4.247245 14 C 4.581761 5.849124 2.474953 10.037636 5.682147 15 C 5.693198 6.839942 3.174235 10.358663 6.702272 16 C 4.650525 6.370730 1.302456 8.884082 5.912339 17 C 5.929086 7.971751 2.304212 7.761573 7.247749 18 C 5.119804 7.256031 1.376536 6.859497 6.414634 19 C 8.059044 10.155942 6.478418 1.161681 8.859186 20 C 5.473928 7.709444 2.456998 5.391649 6.673694 21 C 6.385246 8.648175 3.727499 4.830125 7.546540 22 C 7.093600 9.338908 4.870020 3.507947 8.134612 23 C 7.006506 9.182929 5.080944 2.591387 7.935439 24 C 6.179653 8.297509 4.239235 3.512035 7.101375 25 C 5.359457 7.519639 2.858693 4.834258 6.427728 26 C 4.036591 4.305311 4.417421 11.320624 4.632357 27 C 4.396472 4.328277 5.191055 11.506953 4.711970 28 C 5.485419 4.904444 6.542942 12.825834 5.567700 29 C 6.184100 5.422012 7.205717 13.902172 6.274239 30 C 5.934285 5.399220 6.674548 13.757639 6.213894 31 C 4.929893 4.865903 5.341756 12.530832 5.446245 32 H 2.098706 2.148565 6.223959 9.357187 1.081327 33 H 3.232983 2.146807 6.088792 12.118995 3.143459 34 H 3.106907 4.826303 1.961937 8.135978 4.194987 35 H 5.080112 6.129909 3.319104 10.934098 6.133257 36 H 6.794895 8.868327 3.346603 7.716481 8.101842 37 H 6.768125 9.004249 4.069449 5.634596 7.966404 38 H 7.928932 10.162215 5.831143 3.484720 8.942118 39 H 6.435915 8.413579 4.879575 3.492873 7.219937 40 H 4.950867 6.986085 2.505188 5.651432 5.987446 41 H 4.163709 4.335478 4.943158 10.708600 4.467750 42 H 7.129598 6.142040 8.281593 14.906474 7.097005 43 H 6.733358 6.106738 7.428066 14.660756 7.000911 44 H 3.250880 3.984201 4.059856 10.900741 4.122419 45 H 2.487664 4.185905 2.716060 9.138246 3.728534 46 H 5.559336 6.814808 2.986373 9.628204 6.538332 47 H 6.593607 7.846257 3.479749 10.549791 7.670541 48 H 6.047760 6.848047 4.177175 11.314981 6.911510 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324564 1.551603 0.000000 14 C 4.762069 2.547606 1.562548 0.000000 15 C 5.821610 3.911770 2.549806 1.531563 0.000000 16 C 5.411929 2.954080 2.511770 1.501186 2.480221 17 C 7.171037 4.752201 4.800043 3.910668 4.681092 18 C 6.593301 4.336877 4.250169 3.666147 4.352810 19 C 10.202749 8.888154 8.893338 8.907456 9.259020 20 C 7.271296 5.300895 5.255673 4.925313 5.481101 21 C 8.272281 6.345552 6.501989 6.139199 6.773122 22 C 9.127209 7.416852 7.563697 7.334289 7.885284 23 C 9.096375 7.600749 7.594311 7.530718 7.930779 24 C 8.191744 6.751619 6.558826 6.582107 6.864943 25 C 7.234093 5.558578 5.305980 5.221491 5.556772 26 C 3.230182 2.504412 1.521249 2.531927 2.999767 27 C 3.569430 3.558452 2.528498 3.625199 3.677370 28 C 4.230533 4.694244 3.802969 4.775326 4.685267 29 C 4.586177 5.051944 4.343663 5.125008 5.128697 30 C 4.321011 4.372154 3.842950 4.418888 4.665587 31 C 3.655485 3.097691 2.557468 3.116085 3.629430 32 H 3.125897 4.441732 5.175444 6.581330 7.545488 33 H 1.081482 2.862224 3.513121 4.834750 5.836075 34 H 4.224077 2.612088 1.920589 2.522140 3.114227 35 H 4.919242 2.756654 2.168320 1.093923 2.157348 36 H 8.097541 5.711105 5.859865 4.948265 5.682657 37 H 8.542696 6.506188 6.797137 6.307349 7.053601 38 H 9.975579 8.282272 8.528548 8.268693 8.867412 39 H 8.417511 7.205655 6.898366 7.057254 7.205246 40 H 6.667122 5.065719 4.582052 4.589962 4.777658 41 H 3.818480 3.793143 2.718168 3.868248 3.826083 42 H 5.414368 6.097514 5.427263 6.178236 6.098905 43 H 5.003286 5.053276 4.690700 5.090460 5.379714 44 H 2.758358 1.091994 2.186479 2.829834 4.238529 45 H 3.312801 1.091705 2.178383 2.733823 4.167885 46 H 5.954809 4.192824 2.757997 2.160459 1.092079 47 H 6.793767 4.714334 3.506117 2.173488 1.093150 48 H 5.798534 4.234347 2.812110 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731676 6.613831 5.697836 0.000000 20 C 3.591266 2.536238 1.467993 4.229980 0.000000 21 C 4.719333 3.032382 2.501761 3.717440 1.401131 22 C 5.972999 4.409441 3.771986 2.451849 2.422367 23 C 6.318627 5.208975 4.268147 1.429709 2.800275 24 C 5.530932 4.941830 3.759070 2.453571 2.421994 25 C 4.147838 3.761047 2.481839 3.719791 1.400701 26 C 3.852798 6.226905 5.739582 10.265876 6.742931 27 C 4.873268 7.233882 6.554315 10.517460 7.367860 28 C 6.129253 8.526847 7.908903 11.857002 8.750576 29 C 6.570032 8.971570 8.541871 12.893612 9.534153 30 C 5.856057 8.187016 7.939921 12.698225 9.067045 31 C 4.508422 6.820110 6.580718 11.450631 7.731523 32 H 6.688293 7.830222 6.908274 8.609275 6.949167 33 H 5.700588 7.607717 7.159492 11.135402 7.986545 34 H 2.483602 4.219913 3.197894 7.076828 3.786501 35 H 2.118833 4.259066 4.327724 9.790430 5.694041 36 H 3.491325 1.080408 2.211996 6.608831 2.937744 37 H 4.827938 2.745146 2.728077 4.583872 2.160437 38 H 6.864512 5.076600 4.648537 2.669478 3.407051 39 H 6.172377 5.881468 4.629477 2.673094 3.406299 40 H 3.761171 4.026015 2.677764 4.596303 2.148631 41 H 4.897255 7.141839 6.286031 9.762351 6.913255 42 H 7.636817 10.040797 9.621040 13.913830 10.607294 43 H 6.494986 8.736949 8.632568 13.583271 9.834332 44 H 3.382153 5.117644 4.973226 9.809830 6.076327 45 H 2.537409 3.880369 3.478104 8.047434 4.408012 46 H 2.759010 4.803024 4.191004 8.565639 5.084182 47 H 2.698354 4.505225 4.412760 9.441868 5.596083 48 H 3.433131 5.713472 5.405742 10.231551 6.524722 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012617 9.050679 9.006033 7.897753 6.689884 27 C 8.695203 9.599918 9.356596 8.136459 7.054980 28 C 10.079017 10.984778 10.719861 9.480511 8.422937 29 C 10.824650 11.830402 11.693703 10.510592 9.371506 30 C 10.292287 11.397801 11.423677 10.334744 9.106947 31 C 8.933762 10.062856 10.147777 9.108607 7.848833 32 H 7.726334 8.140324 7.832422 7.055527 6.582431 33 H 9.019286 9.958244 9.980311 9.054440 8.016779 34 H 5.113302 5.994098 5.829341 4.705897 3.525524 35 H 6.797076 8.064149 8.390531 7.529042 6.155329 36 H 2.933264 4.254302 5.276096 5.284486 4.287098 37 H 1.085477 2.134142 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870549 3.404782 2.154417 1.084849 2.148794 40 H 3.393086 3.871266 3.396392 2.145413 1.084336 41 H 8.258633 9.048275 8.672599 7.399987 6.420445 42 H 11.903651 12.898403 12.733813 11.531294 10.414153 43 H 11.011556 12.169535 12.280097 11.238611 9.978221 44 H 7.040247 8.188955 8.494826 7.714717 6.486253 45 H 5.352197 6.446481 6.739398 6.015303 4.828197 46 H 6.441348 7.424628 7.300481 6.139779 4.911915 47 H 6.796919 7.949369 8.099229 7.128067 5.817959 48 H 7.831958 8.930502 8.926218 7.808770 6.529282 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611145 5.560076 6.390686 7.185732 7.225759 33 H 3.025423 3.438837 3.827283 3.878911 3.505819 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748977 4.031464 4.988186 5.038068 4.081656 36 H 7.280646 8.309345 9.596973 10.010475 9.180843 37 H 8.314881 9.137447 10.505977 11.136348 10.479766 38 H 10.029700 10.623269 12.008904 12.824306 12.346032 39 H 8.121719 8.175750 9.467942 10.592348 10.558361 40 H 5.868475 6.119186 7.467294 8.466233 8.293105 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408502 3.871014 3.383734 2.166647 1.084405 44 H 2.715334 3.948742 4.877101 4.928607 4.004463 45 H 3.453038 4.474041 5.692963 6.109526 5.407950 46 H 3.322179 3.670031 4.771166 5.480139 5.254084 47 H 4.008772 4.737815 5.665801 5.992563 5.434400 48 H 2.662405 3.192108 3.949829 4.272457 3.887358 31 32 33 34 35 31 C 0.000000 32 H 6.490688 0.000000 33 H 3.052346 4.158300 0.000000 34 H 4.430691 4.822190 4.808050 0.000000 35 H 2.807479 7.106722 4.793418 3.518990 0.000000 36 H 7.816827 8.631831 8.543895 5.258366 5.204848 37 H 9.100161 8.215268 9.227671 5.649240 6.812158 38 H 10.996790 8.904124 10.812653 7.019747 8.936626 39 H 9.407917 7.081154 9.301162 4.984550 8.066296 40 H 7.091805 6.215238 7.405723 2.731349 5.606524 41 H 3.368342 5.172681 3.973060 3.164633 4.516606 42 H 3.389503 7.965453 4.643338 6.927123 6.047164 43 H 2.133471 8.032155 4.069629 6.551268 4.550159 44 H 2.775154 5.156291 2.734499 3.611915 2.594815 45 H 4.087947 4.572752 3.812811 2.518252 3.038788 46 H 4.258839 7.272800 6.122193 2.676390 3.059559 47 H 4.440092 8.507040 6.783163 3.933833 2.523659 48 H 3.086965 7.800585 5.645021 3.769931 2.476782 36 37 38 39 40 36 H 0.000000 37 H 2.313658 0.000000 38 H 4.718790 2.461851 0.000000 39 H 6.299316 4.955673 4.297981 0.000000 40 H 4.754558 4.294941 4.956054 2.478380 0.000000 41 H 8.218189 8.812479 10.093433 7.335968 5.439497 42 H 11.075735 12.220290 13.896814 11.572405 9.489746 43 H 9.680633 11.114252 13.085585 11.515867 9.207524 44 H 6.009885 7.058648 8.999937 8.226001 6.039500 45 H 4.786984 5.462700 7.270647 6.585740 4.512111 46 H 5.816214 6.879774 8.452577 6.364887 4.026486 47 H 5.399107 6.987025 8.883118 7.543828 5.152035 48 H 6.713344 8.115244 9.923442 8.071597 5.684205 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433267 5.925560 4.483935 0.000000 45 H 4.548297 7.165857 6.054854 1.776249 0.000000 46 H 3.505779 6.443006 6.090409 4.754883 4.373850 47 H 4.904115 6.914515 6.016802 4.936850 4.823147 48 H 3.546405 5.176252 4.590429 4.427817 4.729065 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340538 0.0735365 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088011791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713858174 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000052 -0.000004 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000493 -0.000000837 2 9 -0.000000190 -0.000000161 -0.000000221 3 9 0.000000801 0.000000823 0.000000371 4 8 0.000000130 0.000000098 0.000000609 5 7 -0.000000217 -0.000000125 0.000000789 6 7 -0.000000662 0.000000678 0.000000347 7 7 -0.000000430 0.000000731 0.000000947 8 7 -0.000000375 -0.000000231 -0.000000405 9 7 0.000000211 0.000000149 0.000000600 10 6 -0.000001053 0.000000433 0.000000374 11 6 -0.000000516 0.000000608 0.000000215 12 6 -0.000000758 0.000000019 -0.000000198 13 6 0.000000242 0.000000039 0.000000077 14 6 0.000000076 -0.000000595 -0.000000386 15 6 0.000000644 -0.000000486 -0.000000267 16 6 0.000000143 -0.000000461 -0.000000102 17 6 -0.000000433 -0.000000843 -0.000000440 18 6 0.000000299 -0.000000511 -0.000000514 19 6 -0.000000651 0.000000272 -0.000000104 20 6 0.000000094 -0.000000312 -0.000000088 21 6 -0.000000526 -0.000000574 -0.000000276 22 6 -0.000000444 -0.000000120 0.000000007 23 6 0.000000021 0.000000007 -0.000000039 24 6 0.000000081 0.000000142 -0.000000055 25 6 0.000000407 0.000000173 0.000000058 26 6 0.000000441 0.000000193 0.000000259 27 6 0.000000370 0.000000308 0.000000247 28 6 0.000000482 0.000000686 0.000000294 29 6 0.000000508 0.000000388 0.000000152 30 6 0.000000244 0.000000020 -0.000000250 31 6 0.000000235 -0.000000155 -0.000000136 32 1 -0.000000737 0.000000813 0.000000925 33 1 -0.000000480 0.000000192 0.000000401 34 1 0.000000270 0.000000139 -0.000000356 35 1 0.000000028 -0.000000549 -0.000000362 36 1 -0.000000302 -0.000000935 -0.000000565 37 1 -0.000000439 -0.000000715 -0.000000384 38 1 -0.000000555 -0.000000428 -0.000000141 39 1 0.000000027 0.000000510 0.000000358 40 1 0.000000161 0.000000078 0.000000217 41 1 0.000000513 0.000000617 0.000000348 42 1 0.000000571 0.000000494 0.000000182 43 1 0.000000167 -0.000000006 -0.000000144 44 1 -0.000000663 -0.000000265 0.000000090 45 1 -0.000000257 -0.000000297 -0.000000155 46 1 0.000000668 -0.000000025 -0.000000247 47 1 0.000000898 -0.000000226 -0.000000665 48 1 0.000000963 -0.000000094 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001053 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000107 Search for a local minimum. Step number 231 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 DE= -3.37D-11 DEPred=-3.14D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00178 0.00204 0.00369 0.00404 0.00573 Eigenvalues --- 0.00687 0.00704 0.01121 0.01342 0.01515 Eigenvalues --- 0.01643 0.01703 0.01818 0.01916 0.01953 Eigenvalues --- 0.02018 0.02025 0.02079 0.02114 0.02150 Eigenvalues --- 0.02170 0.02193 0.02210 0.02246 0.02259 Eigenvalues --- 0.02305 0.02329 0.02397 0.02487 0.02692 Eigenvalues --- 0.02860 0.03388 0.03637 0.04283 0.04644 Eigenvalues --- 0.04706 0.04973 0.05148 0.05320 0.05437 Eigenvalues --- 0.05543 0.05568 0.05819 0.06429 0.06461 Eigenvalues --- 0.07168 0.07789 0.08370 0.08768 0.10961 Eigenvalues --- 0.11545 0.12300 0.12662 0.13525 0.13918 Eigenvalues --- 0.14082 0.14591 0.14629 0.15193 0.15244 Eigenvalues --- 0.15303 0.15679 0.15823 0.15948 0.16445 Eigenvalues --- 0.17574 0.18418 0.18670 0.19134 0.19276 Eigenvalues --- 0.20175 0.20490 0.21072 0.21698 0.22042 Eigenvalues --- 0.22273 0.22464 0.22532 0.22919 0.23545 Eigenvalues --- 0.24234 0.24764 0.24950 0.25768 0.26714 Eigenvalues --- 0.26859 0.27168 0.28692 0.29210 0.30254 Eigenvalues --- 0.30775 0.31503 0.32341 0.33274 0.33583 Eigenvalues --- 0.33896 0.34250 0.34540 0.34744 0.34954 Eigenvalues --- 0.35073 0.35239 0.35515 0.35584 0.35821 Eigenvalues --- 0.35904 0.36268 0.36587 0.37010 0.37374 Eigenvalues --- 0.37410 0.38305 0.38862 0.39728 0.40559 Eigenvalues --- 0.42008 0.42695 0.43223 0.43789 0.45388 Eigenvalues --- 0.45762 0.45894 0.46688 0.47000 0.47734 Eigenvalues --- 0.47826 0.48766 0.49260 0.49702 0.50920 Eigenvalues --- 0.51375 0.52686 0.53537 0.53827 0.55462 Eigenvalues --- 0.58387 0.63292 1.23725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.35958804D-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= 1.77525384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90900 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13026 -0.00000 0.00000 0.00001 0.00001 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17167 0.00000 0.00000 0.00002 0.00002 1.17170 D6 -0.94572 0.00000 0.00000 0.00002 0.00002 -0.94569 D7 -3.04307 0.00000 0.00000 0.00002 0.00002 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06965 -0.00000 0.00000 0.00000 0.00000 3.06965 D10 -0.01215 -0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06206 -0.00000 0.00000 -0.00000 -0.00000 -3.06207 D13 0.08159 -0.00000 0.00000 -0.00000 -0.00000 0.08158 D14 -1.59784 0.00000 0.00000 -0.00001 -0.00001 -1.59786 D15 2.54299 -0.00000 0.00000 -0.00002 -0.00002 2.54297 D16 0.49281 -0.00000 0.00000 -0.00002 -0.00002 0.49279 D17 1.44375 0.00000 0.00000 -0.00001 -0.00001 1.44374 D18 -0.69860 -0.00000 0.00000 -0.00002 -0.00002 -0.69862 D19 -2.74878 -0.00000 0.00000 -0.00002 -0.00002 -2.74880 D20 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00853 0.00000 0.00000 -0.00000 -0.00000 0.00853 D25 -3.13522 0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00698 0.00000 0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 0.00000 0.00000 -0.00001 -0.00001 -3.13765 D28 0.01338 0.00000 0.00000 -0.00000 -0.00000 0.01338 D29 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D30 0.88565 -0.00000 0.00000 0.00002 0.00002 0.88567 D31 3.00943 0.00000 0.00000 0.00002 0.00002 3.00945 D32 -1.15991 0.00000 0.00000 0.00002 0.00002 -1.15990 D33 3.01981 0.00000 0.00000 0.00002 0.00002 3.01984 D34 -1.13959 0.00000 0.00000 0.00002 0.00002 -1.13957 D35 0.97425 0.00000 0.00000 0.00002 0.00002 0.97427 D36 -1.16882 0.00000 0.00000 0.00002 0.00002 -1.16879 D37 0.95497 0.00000 0.00000 0.00002 0.00002 0.95499 D38 3.06881 0.00000 0.00000 0.00002 0.00002 3.06883 D39 -1.01891 0.00000 0.00000 0.00001 0.00001 -1.01890 D40 1.10531 0.00000 0.00000 0.00001 0.00001 1.10532 D41 -3.11270 0.00000 0.00000 0.00001 0.00001 -3.11269 D42 -3.13867 -0.00000 0.00000 0.00001 0.00001 -3.13866 D43 -1.01445 -0.00000 0.00000 0.00001 0.00001 -1.01444 D44 1.05072 -0.00000 0.00000 0.00001 0.00001 1.05074 D45 1.04331 0.00000 0.00000 0.00001 0.00001 1.04332 D46 -3.11566 0.00000 0.00000 0.00001 0.00001 -3.11564 D47 -1.05048 0.00000 0.00000 0.00001 0.00001 -1.05047 D48 -0.03800 0.00000 0.00000 0.00000 0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D50 2.03994 0.00000 0.00000 0.00000 0.00000 2.03994 D51 -1.06657 -0.00000 0.00000 0.00000 0.00000 -1.06657 D52 -2.13566 0.00000 0.00000 0.00000 0.00000 -2.13565 D53 1.04102 0.00000 0.00000 0.00000 0.00000 1.04103 D54 0.99646 0.00000 0.00000 0.00003 0.00003 0.99649 D55 3.09546 0.00000 0.00000 0.00004 0.00004 3.09550 D56 -1.08993 0.00000 0.00000 0.00004 0.00004 -1.08990 D57 -1.13176 0.00000 0.00000 0.00004 0.00004 -1.13172 D58 0.96724 0.00000 0.00000 0.00004 0.00004 0.96728 D59 3.06503 0.00000 0.00000 0.00004 0.00004 3.06507 D60 3.07716 0.00000 0.00000 0.00004 0.00004 3.07719 D61 -1.10703 0.00000 0.00000 0.00004 0.00004 -1.10699 D62 0.99077 0.00000 0.00000 0.00004 0.00004 0.99080 D63 2.36188 -0.00000 0.00000 -0.00005 -0.00005 2.36183 D64 -0.79160 -0.00000 0.00000 -0.00004 -0.00004 -0.79165 D65 -1.78408 -0.00000 0.00000 -0.00006 -0.00006 -1.78414 D66 1.34562 -0.00000 0.00000 -0.00005 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0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 D91 0.00997 -0.00000 0.00000 -0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 0.00000 0.00000 -0.00603 D96 3.13746 0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 -0.00000 0.00000 -0.00000 -0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 0.00000 0.00000 -3.13561 D99 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00407 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02520 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.149972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932670 6.655194 2 9 0 -2.048455 10.786321 2.831782 3 9 0 2.369589 9.510063 -0.033302 4 8 0 1.063261 8.401867 4.432474 5 7 0 1.116154 11.122836 5.115051 6 7 0 2.082056 10.826798 6.007283 7 7 0 2.796590 12.409265 4.554801 8 7 0 -0.504010 7.371626 6.474171 9 7 0 3.790335 4.335391 11.992555 10 6 0 3.063904 11.625427 5.630486 11 6 0 1.562590 12.059150 4.254260 12 6 0 -0.124549 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366544 8.305734 4.350765 15 6 0 -1.345542 7.084250 3.427066 16 6 0 -1.491308 7.859257 5.778579 17 6 0 -2.204450 7.262037 8.025263 18 6 0 -0.879869 7.033831 7.754591 19 6 0 3.001854 4.797990 11.275754 20 6 0 0.115777 6.469315 8.673839 21 6 0 -0.119561 6.404968 10.053564 22 6 0 0.820883 5.856421 10.908800 23 6 0 2.028329 5.364743 10.395352 24 6 0 2.278103 5.434430 9.019400 25 6 0 1.328990 5.981821 8.171417 26 6 0 0.036606 9.654007 2.730894 27 6 0 1.163763 9.344266 1.971469 28 6 0 1.277959 9.821955 0.674980 29 6 0 0.301315 10.612545 0.089009 30 6 0 -0.827804 10.929821 0.836437 31 6 0 -0.939403 10.449644 2.130137 32 1 0 4.007937 11.647180 6.157360 33 1 0 0.960222 12.445484 3.443395 34 1 0 0.944307 8.018627 5.319622 35 1 0 -2.230678 8.930536 4.106708 36 1 0 -2.751809 7.052580 8.932902 37 1 0 -1.038876 6.806152 10.468499 38 1 0 0.634316 5.812750 11.976571 39 1 0 3.215026 5.056861 8.623780 40 1 0 1.516968 6.032222 7.104690 41 1 0 1.949473 8.739797 2.406814 42 1 0 0.429800 10.968731 -0.926752 43 1 0 -1.624428 11.544372 0.431899 44 1 0 -0.941877 11.060912 4.837146 45 1 0 -0.279915 10.058415 6.145529 46 1 0 -0.449785 6.490511 3.621309 47 1 0 -2.227580 6.459933 3.592030 48 1 0 -1.333185 7.398116 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862873 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646094 4.234455 4.783068 0.000000 5 N 5.422756 3.916798 5.538744 2.805777 0.000000 6 N 5.875143 5.210237 6.189114 3.065659 1.347844 7 N 7.611266 5.392328 5.444115 4.367909 2.189211 8 N 2.554530 5.226132 7.428169 2.772411 4.306241 9 N 9.348537 12.634308 13.168788 9.007108 10.026002 10 C 7.164580 5.888383 6.085666 3.978586 2.076536 11 C 6.596560 4.084504 5.052947 3.695512 1.347943 12 C 4.077557 3.013876 5.791305 2.418210 1.439193 13 C 4.024872 2.879980 4.873376 1.398300 2.478042 14 C 2.843208 2.987579 5.884653 2.433079 3.831969 15 C 3.720686 3.814942 5.626803 2.923917 5.021894 16 C 1.737434 4.190672 7.170052 2.938068 4.229665 17 C 1.715597 6.278309 9.534984 4.988515 5.865280 18 C 2.543125 6.299272 8.794428 4.084573 5.260345 19 C 8.189819 11.518090 12.267768 7.973491 9.028499 20 C 3.982412 7.579583 9.494215 4.756223 5.943146 21 C 4.703172 8.664354 10.843539 6.081392 6.940762 22 C 6.076482 9.888136 11.639467 6.962819 7.835166 23 C 6.764797 10.159787 11.227509 6.761021 7.865702 24 C 6.291201 9.254646 9.928271 5.596554 6.996573 25 C 4.975423 7.937384 8.991593 4.461719 5.984706 26 C 5.246043 2.374825 3.619987 2.348883 3.001181 27 C 6.417179 3.624639 2.345338 2.637188 3.612158 28 C 7.585795 4.080052 1.338132 4.022624 4.629547 29 C 7.818347 3.615857 2.346953 4.932884 5.117174 30 C 6.893051 2.343497 3.604925 4.785202 4.703484 31 C 5.569071 1.354863 4.063583 3.674889 3.686219 32 H 7.937930 6.962789 6.750981 4.709395 3.118294 33 H 6.803096 3.489847 4.763448 4.164100 2.137322 34 H 4.155315 4.775574 5.736690 0.973682 3.115685 35 H 2.840151 2.258890 6.215946 3.351962 4.126041 36 H 2.453375 7.187433 10.614177 6.052206 6.790000 37 H 4.428950 8.670666 11.367347 6.587783 7.206754 38 H 6.778183 10.749923 12.685359 7.987548 8.689628 39 H 7.116375 9.699391 9.771941 5.778079 7.315223 40 H 4.911493 7.319251 7.985816 3.600251 5.480297 41 H 6.564638 4.511350 2.593063 2.236708 3.702411 42 H 8.854138 4.505729 2.586262 5.975899 6.082616 43 H 7.323760 2.552230 4.506329 5.753574 5.442462 44 H 4.157440 2.306816 6.090337 3.354826 2.077632 45 H 3.481502 3.826030 6.745259 2.735477 2.035653 46 H 4.211278 4.651138 5.515681 2.569159 5.112912 47 H 3.483186 4.396328 6.601537 3.912428 5.936566 48 H 4.615700 3.492197 4.898572 3.310915 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340961 6.321056 0.000000 9 N 8.993335 11.022484 7.623167 0.000000 10 C 1.320533 1.357555 5.615749 9.703003 0.000000 11 C 2.204910 1.317445 5.583164 11.157980 2.082320 12 C 2.418121 3.593573 3.333824 9.964123 3.456341 13 C 3.285340 4.348503 2.954342 9.976364 4.247251 14 C 4.581775 5.849127 2.474950 10.037628 5.682158 15 C 5.693208 6.839943 3.174211 10.358622 6.702280 16 C 4.650541 6.370735 1.302456 8.884080 5.912353 17 C 5.929073 7.971729 2.304212 7.761579 7.247736 18 C 5.119833 7.256052 1.376535 6.859498 6.414664 19 C 8.059115 10.156025 6.478417 1.161681 8.859278 20 C 5.473978 7.709490 2.456998 5.391649 6.673750 21 C 6.385303 8.648232 3.727503 4.830126 7.546606 22 C 7.093664 9.338976 4.870022 3.507949 8.134690 23 C 7.006574 9.183003 5.080942 2.591387 7.935524 24 C 6.179718 8.297578 4.239230 3.512034 7.101455 25 C 5.359514 7.519693 2.858687 4.834257 6.427795 26 C 4.036587 4.305298 4.417426 11.320624 4.632349 27 C 4.396471 4.328272 5.191060 11.506949 4.711967 28 C 5.485411 4.904429 6.542946 12.825830 5.567687 29 C 6.184086 5.421983 7.205720 13.902170 6.274217 30 C 5.934269 5.399186 6.674552 13.757641 6.213868 31 C 4.929881 4.865876 5.341760 12.530834 5.446225 32 H 2.098706 2.148565 6.224018 9.357303 1.081327 33 H 3.232983 2.146807 6.088811 12.119046 3.143459 34 H 3.106957 4.826345 1.961941 8.135978 4.195037 35 H 5.080125 6.129907 3.319106 10.934099 6.133264 36 H 6.794868 8.868290 3.346603 7.716492 8.101815 37 H 6.768180 9.004304 4.069459 5.634597 7.966466 38 H 7.928999 10.162288 5.831148 3.484724 8.942198 39 H 6.435981 8.413651 4.879567 3.492870 7.220021 40 H 4.950918 6.986132 2.505176 5.651430 5.987506 41 H 4.163716 4.335487 4.943163 10.708594 4.467759 42 H 7.129582 6.142008 8.281596 14.906471 7.096980 43 H 6.733339 6.106698 7.428069 14.660758 7.000880 44 H 3.250877 3.984207 4.059854 10.900749 4.122419 45 H 2.487656 4.185904 2.716074 9.138252 3.728528 46 H 5.559360 6.814837 2.986324 9.628132 6.538361 47 H 6.593628 7.846258 3.479744 10.549778 7.670557 48 H 6.047745 6.848021 4.177147 11.314921 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411925 2.954070 2.511768 1.501186 2.480221 17 C 7.171007 4.752164 4.800029 3.910668 4.681106 18 C 6.593311 4.336870 4.250167 3.666145 4.352800 19 C 10.202809 8.888171 8.893341 8.907449 9.258982 20 C 7.271327 5.300901 5.255675 4.925310 5.481079 21 C 8.272323 6.345567 6.501997 6.139201 6.773104 22 C 9.127260 7.416870 7.563704 7.334289 7.885259 23 C 9.096428 7.600763 7.594314 7.530712 7.930745 24 C 8.191791 6.751628 6.558824 6.582096 6.864904 25 C 7.234128 5.558581 5.305977 5.221481 5.556739 26 C 3.230167 2.504413 1.521249 2.531927 2.999773 27 C 3.569424 3.558454 2.528498 3.625198 3.677370 28 C 4.230520 4.694246 3.802969 4.775324 4.685271 29 C 4.586153 5.051946 4.343663 5.125007 5.128706 30 C 4.320981 4.372155 3.842951 4.418889 4.665601 31 C 3.655458 3.097691 2.557468 3.116086 3.629442 32 H 3.125897 4.441732 5.175452 6.581345 7.545500 33 H 1.081481 2.862226 3.513114 4.834738 5.836064 34 H 4.224109 2.612100 1.920590 2.522132 3.114199 35 H 4.919235 2.756662 2.168322 1.093923 2.157348 36 H 8.097498 5.711058 5.859847 4.948265 5.682677 37 H 8.542738 6.506207 6.797151 6.307359 7.053592 38 H 9.975635 8.282292 8.528558 8.268695 8.867389 39 H 8.417559 7.205663 6.898361 7.057238 7.205201 40 H 6.667150 5.065716 4.582043 4.589945 4.777619 41 H 3.818486 3.793146 2.718168 3.868246 3.826078 42 H 5.414343 6.097515 5.427263 6.178235 6.098915 43 H 5.003251 5.053276 4.690700 5.090461 5.379730 44 H 2.758366 1.091994 2.186480 2.829826 4.238528 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954831 4.192831 2.758014 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798510 4.234340 2.812093 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318626 5.208979 4.268148 1.429709 2.800275 24 C 5.530928 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852795 6.226893 5.739580 10.265877 6.742932 27 C 4.873268 7.233876 6.554315 10.517458 7.367861 28 C 6.129253 8.526841 7.908903 11.857000 8.750577 29 C 6.570030 8.971560 8.541870 12.893612 9.534154 30 C 5.856054 8.187003 7.939918 12.698227 9.067046 31 C 4.508418 6.820095 6.580715 11.450634 7.731524 32 H 6.688313 7.830217 6.908312 8.609388 6.949235 33 H 5.700575 7.607680 7.159492 11.135451 7.986565 34 H 2.483598 4.219904 3.197892 7.076829 3.786502 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491325 1.080409 2.211997 6.608841 2.937748 37 H 4.827947 2.745140 2.728079 4.583872 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172371 5.881474 4.629477 2.673092 3.406299 40 H 3.761163 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762348 6.913257 42 H 7.636815 10.040788 9.621039 13.913830 10.607294 43 H 6.494981 8.736933 8.632565 13.583275 9.834332 44 H 3.382124 5.117581 4.973199 9.809836 6.076315 45 H 2.537404 3.880330 3.478093 8.047440 4.408011 46 H 2.758994 4.803011 4.190965 8.565570 5.084129 47 H 2.698371 4.505271 4.412777 9.441857 5.596087 48 H 3.433133 5.713490 5.405729 10.231495 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050685 9.006035 7.897750 6.689880 27 C 8.695209 9.599923 9.356596 8.136455 7.054977 28 C 10.079023 10.984782 10.719861 9.480506 8.422933 29 C 10.824657 11.830408 11.693704 10.510588 9.371502 30 C 10.292295 11.397809 11.423679 10.334741 9.106942 31 C 8.933770 10.062864 10.147780 9.108604 7.848829 32 H 7.726412 8.140417 7.832525 7.055626 6.582512 33 H 9.019318 9.958285 9.980353 9.054475 8.016802 34 H 5.113308 5.994103 5.829343 4.705894 3.525520 35 H 6.797088 8.064159 8.390534 7.529037 6.155324 36 H 2.933260 4.254304 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048278 8.672597 7.399982 6.420442 42 H 11.903658 12.898409 12.733814 11.531290 10.414149 43 H 11.011564 12.169544 12.280100 11.238608 9.978216 44 H 7.040244 8.188958 8.494829 7.714715 6.486244 45 H 5.352207 6.446492 6.739402 6.015300 4.828190 46 H 6.441295 7.424567 7.300416 6.139713 4.911853 47 H 6.796925 7.949370 8.099222 7.128057 5.817953 48 H 7.831936 8.930468 8.926169 7.808712 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560073 6.390674 7.185708 7.225733 33 H 3.025404 3.438829 3.827268 3.878883 3.505781 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031457 4.988178 5.038060 4.081650 36 H 7.280631 8.309337 9.596965 10.010463 9.180824 37 H 8.314895 9.137459 10.505989 11.136362 10.479781 38 H 10.029709 10.623276 12.008911 12.824315 12.346044 39 H 8.121712 8.175742 9.467933 10.592339 10.558354 40 H 5.868466 6.119179 7.467286 8.466224 8.293095 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948759 4.877121 4.928627 4.004481 45 H 3.453038 4.474036 5.692960 6.109528 5.407956 46 H 3.322216 3.670072 4.771213 5.480188 5.254130 47 H 4.008766 4.737806 5.665790 5.992550 5.434388 48 H 2.662392 3.192075 3.949805 4.272453 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052310 4.158300 0.000000 34 H 4.430691 4.822244 4.808071 0.000000 35 H 2.807475 7.106732 4.793401 3.518986 0.000000 36 H 7.816807 8.631811 8.543845 5.258356 5.204848 37 H 9.100176 8.215339 9.227705 5.649251 6.812179 38 H 10.996801 8.904219 10.812699 7.019754 8.936639 39 H 9.407911 7.081260 9.301197 4.984544 8.066286 40 H 7.091795 6.215313 7.405739 2.731338 5.606511 41 H 3.368342 5.172692 3.973063 3.164632 4.516600 42 H 3.389504 7.965425 4.643311 6.927122 6.047156 43 H 2.133472 8.032123 4.069586 6.551269 4.550154 44 H 2.775167 5.156290 2.734513 3.611921 2.594813 45 H 4.087953 4.572744 3.812816 2.518249 3.038812 46 H 4.258879 7.272831 6.122212 2.676359 3.059560 47 H 4.440082 8.507064 6.783141 3.933824 2.523644 48 H 3.086978 7.800564 5.644993 3.769881 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812489 10.093438 7.335960 5.439491 42 H 11.075723 12.220303 13.896824 11.572396 9.489737 43 H 9.680612 11.114267 13.085598 11.515860 9.207514 44 H 6.009809 7.058649 8.999943 8.225999 6.039486 45 H 4.786936 5.462719 7.270663 6.585733 4.512095 46 H 5.816207 6.879729 8.452517 6.364818 4.026424 47 H 5.399163 6.987039 8.883121 7.543811 5.152025 48 H 6.713370 8.115236 9.923413 8.071527 5.684146 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925581 4.483951 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505813 6.443056 6.090454 4.754890 4.373841 47 H 4.904109 6.914500 6.016789 4.936837 4.823156 48 H 3.546358 5.176250 4.590455 4.427823 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087871432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713717532 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000070 0.000014 -0.000004 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000114 -0.000000922 -0.000000633 2 9 0.000000013 -0.000000389 -0.000000332 3 9 0.000000768 0.000000825 0.000000430 4 8 0.000000116 0.000000301 0.000000055 5 7 -0.000000524 0.000000110 0.000000301 6 7 -0.000000588 0.000000489 0.000000427 7 7 -0.000000749 0.000000576 0.000000864 8 7 0.000000101 -0.000000213 -0.000000214 9 7 -0.000000144 0.000000289 0.000000387 10 6 -0.000000654 0.000000561 0.000000578 11 6 -0.000000573 0.000000345 0.000000561 12 6 -0.000000347 -0.000000175 -0.000000018 13 6 0.000000239 0.000000085 0.000000036 14 6 0.000000254 -0.000000318 -0.000000347 15 6 0.000000644 -0.000000270 -0.000000354 16 6 0.000000063 -0.000000425 -0.000000372 17 6 -0.000000165 -0.000000731 -0.000000571 18 6 -0.000000123 -0.000000486 -0.000000341 19 6 -0.000000215 0.000000153 0.000000203 20 6 -0.000000098 -0.000000333 -0.000000081 21 6 -0.000000289 -0.000000402 -0.000000202 22 6 -0.000000562 -0.000000189 -0.000000098 23 6 -0.000000105 0.000000007 0.000000029 24 6 0.000000055 0.000000176 -0.000000027 25 6 0.000000130 -0.000000009 0.000000043 26 6 0.000000144 0.000000143 0.000000096 27 6 0.000000422 0.000000366 0.000000196 28 6 0.000000583 0.000000618 0.000000270 29 6 0.000000377 0.000000355 0.000000191 30 6 0.000000258 -0.000000016 0.000000062 31 6 0.000000179 0.000000073 -0.000000151 32 1 -0.000000779 0.000000788 0.000000909 33 1 -0.000000537 0.000000278 0.000000349 34 1 0.000000136 0.000000177 0.000000086 35 1 0.000000179 -0.000000442 -0.000000432 36 1 -0.000000256 -0.000000925 -0.000000717 37 1 -0.000000472 -0.000000675 -0.000000365 38 1 -0.000000556 -0.000000409 -0.000000132 39 1 0.000000216 0.000000438 0.000000265 40 1 0.000000279 0.000000156 0.000000010 41 1 0.000000510 0.000000592 0.000000323 42 1 0.000000589 0.000000505 0.000000175 43 1 0.000000232 -0.000000062 -0.000000138 44 1 -0.000000528 -0.000000203 -0.000000116 45 1 -0.000000463 -0.000000186 0.000000036 46 1 0.000000766 -0.000000035 -0.000000299 47 1 0.000000805 -0.000000457 -0.000000608 48 1 0.000000785 -0.000000135 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000925 RMS 0.000000410 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 0.000000040 Search for a local minimum. Step number 232 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 134 135 136 137 139 141 142 143 144 145 146 148 150 151 152 153 154 155 157 160 161 162 163 164 166 169 170 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 227 229 230 231 232 DE= -4.32D-11 DEPred=-5.15D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00192 0.00257 0.00272 0.00366 0.00500 Eigenvalues --- 0.00677 0.00726 0.01054 0.01319 0.01515 Eigenvalues --- 0.01638 0.01694 0.01813 0.01897 0.01933 Eigenvalues --- 0.01998 0.02051 0.02077 0.02114 0.02149 Eigenvalues --- 0.02161 0.02195 0.02210 0.02231 0.02266 Eigenvalues --- 0.02289 0.02314 0.02354 0.02516 0.02692 Eigenvalues --- 0.02862 0.03360 0.03525 0.04173 0.04561 Eigenvalues --- 0.04679 0.04938 0.05175 0.05225 0.05485 Eigenvalues --- 0.05515 0.05716 0.05884 0.06548 0.06781 Eigenvalues --- 0.07117 0.07966 0.08237 0.08911 0.10897 Eigenvalues --- 0.11461 0.12078 0.12724 0.13573 0.13909 Eigenvalues --- 0.14235 0.14625 0.14732 0.15172 0.15341 Eigenvalues --- 0.15385 0.15660 0.15801 0.15980 0.16384 Eigenvalues --- 0.17982 0.18414 0.18639 0.18903 0.19213 Eigenvalues --- 0.20347 0.20739 0.20919 0.21638 0.22106 Eigenvalues --- 0.22191 0.22332 0.22624 0.23290 0.23589 Eigenvalues --- 0.24293 0.24779 0.25604 0.25669 0.26429 Eigenvalues --- 0.26845 0.27336 0.28497 0.29245 0.29950 Eigenvalues --- 0.30611 0.31311 0.32565 0.33066 0.33577 Eigenvalues --- 0.33729 0.33921 0.34291 0.34676 0.34896 Eigenvalues --- 0.35023 0.35125 0.35485 0.35555 0.35729 Eigenvalues --- 0.35988 0.36201 0.36693 0.36960 0.37140 Eigenvalues --- 0.37552 0.38310 0.38475 0.39525 0.41520 Eigenvalues --- 0.42502 0.42826 0.43630 0.43741 0.45515 Eigenvalues --- 0.45617 0.46038 0.46583 0.47004 0.47464 Eigenvalues --- 0.48450 0.49293 0.50086 0.50387 0.50924 Eigenvalues --- 0.51267 0.53555 0.54047 0.55507 0.57227 Eigenvalues --- 0.58109 0.63046 1.24031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.70110274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91695226D-03 Quartic linear search produced a step of -0.17406. Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 -0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 0.00000 -0.00000 0.00000 -0.00000 2.26390 A6 1.78351 0.00000 -0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 -0.00000 0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 -0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 -0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91590 A20 1.89999 0.00000 -0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 -0.00000 0.00000 -0.00000 1.86848 A24 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93709 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 -0.00000 0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 -0.00000 0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 0.00000 -0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 -0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 -0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 -0.00000 0.00000 2.11160 A44 2.24339 -0.00000 -0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 -0.00000 -0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 0.00000 2.07454 A51 2.10877 0.00000 -0.00000 0.00000 -0.00000 2.10877 A52 2.09636 0.00000 -0.00000 0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 -0.00000 0.00000 2.07785 A54 2.09212 -0.00000 -0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 -0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 -0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 -0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 -0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 -0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 -0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 -0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 -0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 -0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 -0.00000 -0.00000 0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 0.00000 -0.00000 -0.00000 -0.00001 1.17169 D6 -0.94569 -0.00000 -0.00000 -0.00000 -0.00001 -0.94570 D7 -3.04305 -0.00000 -0.00000 -0.00000 -0.00001 -3.04306 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06965 -0.00000 -0.00000 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D100 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00143 D104 3.12784 -0.00000 -0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 -0.00000 0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 -0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 -0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 -0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 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 0.000012 0.000004 NO Predicted change in Energy=-4.657805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932645 6.655186 2 9 0 -2.048455 10.786326 2.831785 3 9 0 2.369584 9.510065 -0.033305 4 8 0 1.063258 8.401862 4.432469 5 7 0 1.116162 11.122827 5.115054 6 7 0 2.082064 10.826782 6.007284 7 7 0 2.796603 12.409251 4.554808 8 7 0 -0.504010 7.371630 6.474171 9 7 0 3.790341 4.335417 11.992564 10 6 0 3.063915 11.625407 5.630489 11 6 0 1.562602 12.059142 4.254266 12 6 0 -0.124545 10.393502 5.118206 13 6 0 -0.076256 9.167877 4.167952 14 6 0 -1.366547 8.305736 4.350765 15 6 0 -1.345551 7.084255 3.427061 16 6 0 -1.491310 7.859254 5.778577 17 6 0 -2.204456 7.262014 8.025255 18 6 0 -0.879871 7.033824 7.754587 19 6 0 3.001859 4.798011 11.275761 20 6 0 0.115777 6.469315 8.673838 21 6 0 -0.119565 6.404967 10.053562 22 6 0 0.820881 5.856427 10.908801 23 6 0 2.028332 5.364757 10.395356 24 6 0 2.278109 5.434445 9.019404 25 6 0 1.328995 5.981831 8.171419 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163760 9.344267 1.971467 28 6 0 1.277955 9.821958 0.674979 29 6 0 0.301310 10.612550 0.089009 30 6 0 -0.827807 10.929826 0.836440 31 6 0 -0.939404 10.449648 2.130139 32 1 0 4.007949 11.647154 6.157363 33 1 0 0.960236 12.445482 3.443402 34 1 0 0.944307 8.018626 5.319620 35 1 0 -2.230679 8.930542 4.106711 36 1 0 -2.751817 7.052546 8.932890 37 1 0 -1.038883 6.806146 10.468495 38 1 0 0.634312 5.812754 11.976571 39 1 0 3.215036 5.056884 8.623787 40 1 0 1.516975 6.032233 7.104693 41 1 0 1.949469 8.739796 2.406811 42 1 0 0.429795 10.968737 -0.926751 43 1 0 -1.624430 11.544379 0.431903 44 1 0 -0.941869 11.060914 4.837146 45 1 0 -0.279913 10.058412 6.145529 46 1 0 -0.449795 6.490514 3.621298 47 1 0 -2.227591 6.459939 3.592027 48 1 0 -1.333199 7.398125 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422774 3.916804 5.538742 2.805775 0.000000 6 N 5.875159 5.210242 6.189114 3.065656 1.347844 7 N 7.611284 5.392336 5.444116 4.367908 2.189211 8 N 2.554530 5.226130 7.428169 2.772410 4.306232 9 N 9.348537 12.634304 13.168791 9.007108 10.025982 10 C 7.164596 5.888389 6.085666 3.978583 2.076536 11 C 6.596580 4.084513 5.052947 3.695511 1.347943 12 C 4.077575 3.013878 5.791304 2.418210 1.439193 13 C 4.024879 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720675 3.814938 5.626803 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715597 6.278314 9.534986 4.988519 5.865292 18 C 2.543125 6.299273 8.794430 4.084575 5.260345 19 C 8.189819 11.518087 12.267771 7.973491 9.028481 20 C 3.982412 7.579582 9.494216 4.756224 5.943138 21 C 4.703171 8.664352 10.843541 6.081394 6.940756 22 C 6.076481 9.888133 11.639469 6.962820 7.835156 23 C 6.764797 10.159784 11.227511 6.761021 7.865686 24 C 6.291201 9.254643 9.928272 5.596553 6.996554 25 C 4.975423 7.937382 8.991594 4.461717 5.984690 26 C 5.246048 2.374825 3.619987 2.348882 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022623 4.629547 29 C 7.818350 3.615856 2.346953 4.932884 5.117176 30 C 6.893055 2.343497 3.604925 4.785202 4.703488 31 C 5.569077 1.354863 4.063583 3.674889 3.686223 32 H 7.937945 6.962796 6.750982 4.709393 3.118294 33 H 6.803116 3.489857 4.763446 4.164100 2.137323 34 H 4.155321 4.775574 5.736689 0.973682 3.115677 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187441 10.614179 6.052210 6.790016 37 H 4.428949 8.670663 11.367349 6.587786 7.206753 38 H 6.778183 10.749919 12.685362 7.987550 8.689619 39 H 7.116375 9.699388 9.771942 5.778077 7.315199 40 H 4.911493 7.319250 7.985817 3.600247 5.480279 41 H 6.564640 4.511350 2.593063 2.236707 3.702407 42 H 8.854141 4.505729 2.586262 5.975898 6.082619 43 H 7.323765 2.552230 4.506329 5.753574 5.442468 44 H 4.157464 2.306817 6.090332 3.354826 2.077632 45 H 3.481522 3.826029 6.745258 2.735479 2.035653 46 H 4.211268 4.651133 5.515678 2.569159 5.112910 47 H 3.483167 4.396325 6.601538 3.912428 5.936566 48 H 4.615689 3.492191 4.898576 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340949 6.321046 0.000000 9 N 8.993309 11.022455 7.623168 0.000000 10 C 1.320533 1.357555 5.615737 9.702971 0.000000 11 C 2.204910 1.317445 5.583156 11.157957 2.082320 12 C 2.418122 3.593573 3.333819 9.964112 3.456342 13 C 3.285339 4.348503 2.954340 9.976361 4.247251 14 C 4.581773 5.849127 2.474951 10.037630 5.682157 15 C 5.693207 6.839944 3.174218 10.358636 6.702279 16 C 4.650540 6.370736 1.302456 8.884081 5.912352 17 C 5.929083 7.971740 2.304212 7.761579 7.247747 18 C 5.119829 7.256050 1.376535 6.859499 6.414661 19 C 8.059091 10.155999 6.478418 1.161681 8.859249 20 C 5.473967 7.709480 2.456998 5.391650 6.673738 21 C 6.385294 8.648223 3.727503 4.830127 7.546596 22 C 7.093651 9.338962 4.870022 3.507949 8.134674 23 C 7.006553 9.182981 5.080943 2.591387 7.935499 24 C 6.179692 8.297552 4.239231 3.512034 7.101426 25 C 5.359491 7.519673 2.858688 4.834257 6.427770 26 C 4.036588 4.305302 4.417425 11.320622 4.632351 27 C 4.396471 4.328274 5.191060 11.506950 4.711967 28 C 5.485412 4.904432 6.542946 12.825831 5.567689 29 C 6.184089 5.421990 7.205720 13.902170 6.274222 30 C 5.934273 5.399195 6.674551 13.757639 6.213875 31 C 4.929884 4.865883 5.341758 12.530831 5.446230 32 H 2.098706 2.148565 6.224005 9.357266 1.081328 33 H 3.232983 2.146807 6.088805 12.119027 3.143459 34 H 3.106945 4.826336 1.961942 8.135977 4.195026 35 H 5.080124 6.129909 3.319105 10.934099 6.133264 36 H 6.794882 8.868306 3.346603 7.716491 8.101830 37 H 6.768177 9.004301 4.069457 5.634598 7.966463 38 H 7.928988 10.162276 5.831147 3.484724 8.942185 39 H 6.435949 8.413618 4.879569 3.492871 7.219984 40 H 4.950892 6.986108 2.505178 5.651430 5.987478 41 H 4.163712 4.335484 4.943163 10.708596 4.467756 42 H 7.129585 6.142015 8.281595 14.906472 7.096985 43 H 6.733344 6.106708 7.428067 14.660756 7.000888 44 H 3.250878 3.984206 4.059851 10.900739 4.122420 45 H 2.487657 4.185904 2.716068 9.138241 3.728529 46 H 5.559358 6.814836 2.986334 9.628151 6.538359 47 H 6.593626 7.846259 3.479751 10.549792 7.670555 48 H 6.047745 6.848024 4.177153 11.314936 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171019 4.752177 4.800034 3.910668 4.681100 18 C 6.593311 4.336872 4.250168 3.666145 4.352802 19 C 10.202788 8.888161 8.893338 8.907451 9.258994 20 C 7.271319 5.300898 5.255675 4.925311 5.481085 21 C 8.272317 6.345564 6.501996 6.139201 6.773108 22 C 9.127249 7.416864 7.563703 7.334289 7.885266 23 C 9.096411 7.600755 7.594312 7.530714 7.930756 24 C 8.191771 6.751618 6.558821 6.582099 6.864917 25 C 7.234112 5.558573 5.305975 5.221483 5.556750 26 C 3.230170 2.504412 1.521249 2.531927 2.999773 27 C 3.569425 3.558453 2.528498 3.625198 3.677370 28 C 4.230521 4.694245 3.802969 4.775324 4.685270 29 C 4.586158 5.051945 4.343663 5.125007 5.128704 30 C 4.320989 4.372155 3.842951 4.418888 4.665597 31 C 3.655464 3.097691 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862226 3.513116 4.834741 5.836067 34 H 4.224102 2.612096 1.920590 2.522134 3.114206 35 H 4.919237 2.756661 2.168322 1.093923 2.157348 36 H 8.097514 5.711074 5.859853 4.948265 5.682670 37 H 8.542736 6.506207 6.797151 6.307357 7.053593 38 H 9.975625 8.282288 8.528557 8.268695 8.867395 39 H 8.417534 7.205650 6.898357 7.057242 7.205217 40 H 6.667132 5.065706 4.582040 4.589949 4.777633 41 H 3.818483 3.793143 2.718168 3.868246 3.826080 42 H 5.414348 6.097515 5.427263 6.178235 6.098912 43 H 5.003260 5.053277 4.690700 5.090461 5.379726 44 H 2.758365 1.091995 2.186480 2.829828 4.238528 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453571 2.421994 25 C 4.147835 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226897 5.739581 10.265876 6.742932 27 C 4.873268 7.233879 6.554316 10.517459 7.367862 28 C 6.129253 8.526843 7.908904 11.857001 8.750578 29 C 6.570030 8.971563 8.541870 12.893612 9.534154 30 C 5.856054 8.187006 7.939919 12.698226 9.067046 31 C 4.508419 6.820099 6.580716 11.450632 7.731523 32 H 6.688311 7.830226 6.908308 8.609354 6.949221 33 H 5.700579 7.607693 7.159494 11.135434 7.986560 34 H 2.483601 4.219909 3.197894 7.076828 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827945 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407052 39 H 6.172373 5.881473 4.629477 2.673093 3.406299 40 H 3.761166 4.026021 2.677763 4.596303 2.148630 41 H 4.897256 7.141838 6.286034 9.762350 6.913258 42 H 7.636815 10.040790 9.621039 13.913830 10.607295 43 H 6.494982 8.736937 8.632565 13.583273 9.834332 44 H 3.382130 5.117598 4.973204 9.809827 6.076315 45 H 2.537406 3.880345 3.478096 8.047430 4.408008 46 H 2.758995 4.803007 4.190970 8.565587 5.084140 47 H 2.698369 4.505260 4.412777 9.441871 5.596093 48 H 3.433132 5.713485 5.405731 10.231509 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050684 9.006034 7.897748 6.689880 27 C 8.695210 9.599924 9.356597 8.136455 7.054977 28 C 10.079024 10.984784 10.719862 9.480507 8.422933 29 C 10.824657 11.830408 11.693704 10.510587 9.371502 30 C 10.292294 11.397808 11.423678 10.334739 9.106942 31 C 8.933769 10.062862 10.147778 9.108602 7.848828 32 H 7.726400 8.140399 7.832496 7.055592 6.582485 33 H 9.019313 9.958275 9.980339 9.054459 8.016790 34 H 5.113310 5.994104 5.829342 4.705892 3.525519 35 H 6.797085 8.064157 8.390533 7.529038 6.155325 36 H 2.933261 4.254303 5.276103 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048280 8.672599 7.399983 6.420442 42 H 11.903658 12.898409 12.733814 11.531290 10.414149 43 H 11.011562 12.169541 12.280098 11.238607 9.978215 44 H 7.040244 8.188954 8.494822 7.714706 6.486239 45 H 5.352205 6.446486 6.739394 6.015290 4.828181 46 H 6.441304 7.424580 7.300432 6.139731 4.911869 47 H 6.796929 7.949377 8.099234 7.128071 5.817966 48 H 7.831940 8.930476 8.926181 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560074 6.390676 7.185714 7.225740 33 H 3.025407 3.438829 3.827269 3.878888 3.505790 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081650 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314894 9.137460 10.505989 11.136361 10.479780 38 H 10.029708 10.623277 12.008913 12.824315 12.346042 39 H 8.121710 8.175741 9.467933 10.592339 10.558352 40 H 5.868464 6.119178 7.467286 8.466224 8.293094 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928623 4.004478 45 H 3.453037 4.474035 5.692959 6.109527 5.407955 46 H 3.322213 3.670069 4.771209 5.480182 5.254124 47 H 4.008766 4.737807 5.665791 5.992549 5.434385 48 H 2.662392 3.192077 3.949807 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430691 4.822232 4.808066 0.000000 35 H 2.807475 7.106732 4.793404 3.518988 0.000000 36 H 7.816813 8.631825 8.543862 5.258362 5.204848 37 H 9.100175 8.215335 9.227704 5.649254 6.812174 38 H 10.996800 8.904203 10.812691 7.019756 8.936636 39 H 9.407908 7.081216 9.301176 4.984540 8.066288 40 H 7.091794 6.215281 7.405725 2.731335 5.606513 41 H 3.368342 5.172689 3.973060 3.164632 4.516601 42 H 3.389503 7.965432 4.643316 6.927122 6.047157 43 H 2.133472 8.032132 4.069596 6.551269 4.550154 44 H 2.775165 5.156291 2.734511 3.611919 2.594813 45 H 4.087952 4.572745 3.812816 2.518247 3.038809 46 H 4.258875 7.272829 6.122212 2.676368 3.059560 47 H 4.440081 8.507062 6.783144 3.933830 2.523645 48 H 3.086975 7.800566 5.644997 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461850 0.000000 39 H 6.299329 4.955672 4.297981 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812491 10.093440 7.335959 5.439489 42 H 11.075726 12.220303 13.896824 11.572396 9.489737 43 H 9.680617 11.114265 13.085595 11.515858 9.207513 44 H 6.009829 7.058651 8.999940 8.225988 6.039479 45 H 4.786953 5.462719 7.270658 6.585720 4.512086 46 H 5.816201 6.879735 8.452528 6.364839 4.026443 47 H 5.399149 6.987038 8.883126 7.543829 5.152041 48 H 6.713363 8.115237 9.923419 8.071545 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483949 0.000000 45 H 4.548287 7.165858 6.054862 1.776249 0.000000 46 H 3.505812 6.443051 6.090448 4.754890 4.373843 47 H 4.904112 6.914500 6.016786 4.936839 4.823156 48 H 3.546364 5.176248 4.590449 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086884722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712730906 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000018 -0.000005 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000867 -0.000000544 2 9 -0.000000072 -0.000000327 -0.000000211 3 9 0.000000772 0.000000849 0.000000416 4 8 0.000000272 0.000000295 0.000000039 5 7 -0.000000626 0.000000272 0.000000174 6 7 -0.000000533 0.000000284 0.000000606 7 7 -0.000000833 0.000000600 0.000000667 8 7 0.000000198 -0.000000300 -0.000000261 9 7 -0.000000286 0.000000324 0.000000270 10 6 -0.000000666 0.000000625 0.000000731 11 6 -0.000000461 0.000000376 0.000000467 12 6 -0.000000405 -0.000000107 0.000000064 13 6 0.000000082 -0.000000017 -0.000000066 14 6 0.000000298 -0.000000232 -0.000000304 15 6 0.000000700 -0.000000178 -0.000000428 16 6 0.000000037 -0.000000410 -0.000000461 17 6 -0.000000190 -0.000000709 -0.000000534 18 6 -0.000000224 -0.000000440 -0.000000247 19 6 -0.000000198 0.000000216 0.000000165 20 6 -0.000000074 -0.000000277 -0.000000168 21 6 -0.000000348 -0.000000438 -0.000000222 22 6 -0.000000278 -0.000000338 -0.000000131 23 6 -0.000000220 0.000000027 0.000000133 24 6 0.000000067 0.000000181 0.000000201 25 6 0.000000067 0.000000035 -0.000000029 26 6 0.000000211 0.000000087 -0.000000045 27 6 0.000000439 0.000000502 0.000000257 28 6 0.000000551 0.000000511 0.000000291 29 6 0.000000512 0.000000375 0.000000088 30 6 0.000000256 0.000000139 -0.000000031 31 6 0.000000215 -0.000000111 -0.000000068 32 1 -0.000000889 0.000000767 0.000000846 33 1 -0.000000522 0.000000264 0.000000429 34 1 0.000000089 0.000000111 0.000000154 35 1 0.000000152 -0.000000492 -0.000000422 36 1 -0.000000246 -0.000000923 -0.000000708 37 1 -0.000000484 -0.000000671 -0.000000370 38 1 -0.000000540 -0.000000398 -0.000000157 39 1 0.000000242 0.000000399 0.000000249 40 1 0.000000279 0.000000146 0.000000017 41 1 0.000000471 0.000000587 0.000000280 42 1 0.000000585 0.000000473 0.000000192 43 1 0.000000206 -0.000000090 -0.000000124 44 1 -0.000000408 -0.000000248 -0.000000017 45 1 -0.000000490 -0.000000174 0.000000045 46 1 0.000000801 -0.000000058 -0.000000270 47 1 0.000000761 -0.000000476 -0.000000601 48 1 0.000000787 -0.000000163 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000923 RMS 0.000000408 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 0.000000029 Search for a local minimum. Step number 233 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 159 160 161 162 163 166 169 170 172 173 174 176 177 178 179 180 181 182 184 185 186 187 188 190 191 192 193 194 195 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 220 222 224 225 226 229 231 233 DE= 1.73D-11 DEPred=-4.66D-12 R=-3.71D+00 Trust test=-3.71D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00161 0.00219 0.00242 0.00341 0.00391 Eigenvalues --- 0.00693 0.00710 0.01062 0.01336 0.01477 Eigenvalues --- 0.01625 0.01730 0.01793 0.01852 0.01927 Eigenvalues --- 0.01992 0.02026 0.02074 0.02104 0.02144 Eigenvalues --- 0.02151 0.02190 0.02204 0.02216 0.02245 Eigenvalues --- 0.02296 0.02313 0.02360 0.02535 0.02620 Eigenvalues --- 0.02783 0.03318 0.03474 0.04210 0.04672 Eigenvalues --- 0.04707 0.04955 0.05056 0.05149 0.05402 Eigenvalues --- 0.05467 0.05540 0.06018 0.06359 0.06762 Eigenvalues --- 0.06930 0.07665 0.08267 0.08937 0.10691 Eigenvalues --- 0.11428 0.11836 0.12440 0.13094 0.13765 Eigenvalues --- 0.14236 0.14665 0.14670 0.14982 0.15278 Eigenvalues --- 0.15329 0.15507 0.15825 0.15963 0.15987 Eigenvalues --- 0.17068 0.17372 0.18470 0.18834 0.19189 Eigenvalues --- 0.20402 0.20739 0.21118 0.21740 0.21896 Eigenvalues --- 0.22262 0.22321 0.22650 0.23095 0.23407 Eigenvalues --- 0.24254 0.24602 0.24808 0.25093 0.25670 Eigenvalues --- 0.26124 0.27554 0.28106 0.28908 0.30056 Eigenvalues --- 0.30430 0.31423 0.32333 0.32731 0.32851 Eigenvalues --- 0.33498 0.33834 0.34525 0.34596 0.34962 Eigenvalues --- 0.35072 0.35249 0.35543 0.35630 0.35757 Eigenvalues --- 0.35822 0.36062 0.36642 0.36962 0.37092 Eigenvalues --- 0.37323 0.37470 0.38202 0.38981 0.39609 Eigenvalues --- 0.40784 0.42971 0.43567 0.43919 0.44282 Eigenvalues --- 0.45728 0.45967 0.46264 0.47202 0.47265 Eigenvalues --- 0.47609 0.49139 0.49362 0.49988 0.50790 Eigenvalues --- 0.51538 0.52604 0.53891 0.54855 0.55642 Eigenvalues --- 0.57814 0.64022 1.23782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.93762646D-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= 1.60827820D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.383109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932675 6.655196 2 9 0 -2.048454 10.786322 2.831781 3 9 0 2.369587 9.510057 -0.033305 4 8 0 1.063265 8.401872 4.432476 5 7 0 1.116152 11.122841 5.115050 6 7 0 2.082054 10.826808 6.007284 7 7 0 2.796585 12.409274 4.554800 8 7 0 -0.504007 7.371626 6.474172 9 7 0 3.790328 4.335379 11.992555 10 6 0 3.063900 11.625439 5.630486 11 6 0 1.562586 12.059154 4.254258 12 6 0 -0.124549 10.393508 5.118204 13 6 0 -0.076253 9.167881 4.167954 14 6 0 -1.366541 8.305735 4.350766 15 6 0 -1.345537 7.084250 3.427068 16 6 0 -1.491305 7.859259 5.778580 17 6 0 -2.204448 7.262041 8.025264 18 6 0 -0.879867 7.033832 7.754592 19 6 0 3.001850 4.797980 11.275753 20 6 0 0.115778 6.469313 8.673840 21 6 0 -0.119559 6.404968 10.053565 22 6 0 0.820883 5.856419 10.908801 23 6 0 2.028326 5.364735 10.395352 24 6 0 2.278100 5.434419 9.019399 25 6 0 1.328989 5.981815 8.171417 26 6 0 0.036607 9.654007 2.730893 27 6 0 1.163764 9.344266 1.971469 28 6 0 1.277958 9.821951 0.674978 29 6 0 0.301312 10.612540 0.089006 30 6 0 -0.827806 10.929818 0.836436 31 6 0 -0.939402 10.449644 2.130136 32 1 0 4.007932 11.647196 6.157362 33 1 0 0.960219 12.445485 3.443391 34 1 0 0.944309 8.018629 5.319623 35 1 0 -2.230674 8.930536 4.106708 36 1 0 -2.751807 7.052586 8.932903 37 1 0 -1.038872 6.806158 10.468500 38 1 0 0.634318 5.812750 11.976572 39 1 0 3.215020 5.056847 8.623779 40 1 0 1.516965 6.032214 7.104690 41 1 0 1.949474 8.739798 2.406814 42 1 0 0.429796 10.968723 -0.926756 43 1 0 -1.624430 11.544368 0.431897 44 1 0 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6.278308 9.534983 4.988516 5.865279 18 C 2.543125 6.299273 8.794429 4.084575 5.260349 19 C 8.189817 11.518093 12.267772 7.973494 9.028510 20 C 3.982412 7.579585 9.494216 4.756226 5.943152 21 C 4.703172 8.664355 10.843541 6.081394 6.940766 22 C 6.076482 9.888138 11.639469 6.962821 7.835173 23 C 6.764797 10.159790 11.227512 6.761024 7.865713 24 C 6.291201 9.254650 9.928275 5.596559 6.996586 25 C 4.975423 7.937388 8.991596 4.461723 5.984717 26 C 5.246041 2.374825 3.619987 2.348883 3.001182 27 C 6.417177 3.624638 2.345338 2.637188 3.612160 28 C 7.585793 4.080052 1.338132 4.022624 4.629550 29 C 7.818344 3.615856 2.346953 4.932885 5.117176 30 C 6.893048 2.343497 3.604926 4.785202 4.703485 31 C 5.569069 1.354863 4.063583 3.674889 3.686219 32 H 7.937927 6.962787 6.750992 4.709397 3.118294 33 H 6.803092 3.489842 4.763451 4.164097 2.137322 34 H 4.155313 4.775574 5.736690 0.973682 3.115688 35 H 2.840151 2.258889 6.215943 3.351961 4.126039 36 H 2.453374 7.187432 10.614176 6.052206 6.789999 37 H 4.428950 8.670665 11.367347 6.587783 7.206754 38 H 6.778183 10.749924 12.685360 7.987549 8.689632 39 H 7.116374 9.699396 9.771947 5.778086 7.315239 40 H 4.911493 7.319256 7.985820 3.600258 5.480311 41 H 6.564637 4.511350 2.593063 2.236708 3.702413 42 H 8.854135 4.505729 2.586262 5.975899 6.082619 43 H 7.323757 2.552230 4.506329 5.753574 5.442462 44 H 4.157437 2.306814 6.090339 3.354826 2.077631 45 H 3.481498 3.826028 6.745261 2.735477 2.035654 46 H 4.211280 4.651139 5.515677 2.569160 5.112911 47 H 3.483188 4.396330 6.601532 3.912429 5.936566 48 H 4.615701 3.492199 4.898568 3.310916 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340965 6.321059 0.000000 9 N 8.993349 11.022501 7.623166 0.000000 10 C 1.320533 1.357555 5.615753 9.703020 0.000000 11 C 2.204909 1.317445 5.583166 11.157993 2.082320 12 C 2.418122 3.593573 3.333827 9.964130 3.456341 13 C 3.285341 4.348503 2.954344 9.976368 4.247252 14 C 4.581776 5.849126 2.474950 10.037627 5.682158 15 C 5.693210 6.839944 3.174209 10.358618 6.702281 16 C 4.650542 6.370735 1.302456 8.884080 5.912354 17 C 5.929073 7.971728 2.304212 7.761577 7.247737 18 C 5.119837 7.256056 1.376536 6.859497 6.414669 19 C 8.059129 10.156040 6.478416 1.161681 8.859294 20 C 5.473986 7.709498 2.456998 5.391648 6.673759 21 C 6.385308 8.648237 3.727503 4.830124 7.546612 22 C 7.093673 9.338985 4.870022 3.507946 8.134699 23 C 7.006588 9.183017 5.080942 2.591386 7.935539 24 C 6.179736 8.297595 4.239230 3.512033 7.101475 25 C 5.359528 7.519707 2.858687 4.834256 6.427810 26 C 4.036589 4.305300 4.417427 11.320628 4.632352 27 C 4.396475 4.328277 5.191060 11.506953 4.711972 28 C 5.485416 4.904435 6.542946 12.825835 5.567694 29 C 6.184090 5.421988 7.205720 13.902175 6.274222 30 C 5.934270 5.399187 6.674552 13.757645 6.213870 31 C 4.929881 4.865876 5.341761 12.530838 5.446226 32 H 2.098706 2.148565 6.224023 9.357324 1.081327 33 H 3.232982 2.146807 6.088812 12.119057 3.143459 34 H 3.106962 4.826349 1.961941 8.135981 4.195042 35 H 5.080124 6.129905 3.319106 10.934099 6.133263 36 H 6.794867 8.868289 3.346603 7.716490 8.101814 37 H 6.768180 9.004304 4.069458 5.634595 7.966466 38 H 7.929005 10.162294 5.831147 3.484721 8.942205 39 H 6.436002 8.413672 4.879568 3.492871 7.220045 40 H 4.950935 6.986148 2.505176 5.651429 5.987525 41 H 4.163721 4.335493 4.943163 10.708599 4.467766 42 H 7.129587 6.142013 8.281596 14.906476 7.096985 43 H 6.733339 6.106698 7.428069 14.660762 7.000881 44 H 3.250876 3.984205 4.059857 10.900757 4.122418 45 H 2.487657 4.185905 2.716077 9.138260 3.728529 46 H 5.559361 6.814837 2.986321 9.628127 6.538362 47 H 6.593629 7.846258 3.479741 10.549770 7.670558 48 H 6.047747 6.848022 4.177145 11.314918 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762064 2.547606 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411924 2.954070 2.511768 1.501185 2.480221 17 C 7.171006 4.752163 4.800029 3.910668 4.681105 18 C 6.593314 4.336873 4.250169 3.666145 4.352798 19 C 10.202820 8.888178 8.893344 8.907448 9.258977 20 C 7.271333 5.300906 5.255678 4.925310 5.481076 21 C 8.272327 6.345570 6.501998 6.139201 6.773102 22 C 9.127267 7.416874 7.563706 7.334289 7.885256 23 C 9.096439 7.600771 7.594317 7.530712 7.930741 24 C 8.191804 6.751637 6.558829 6.582097 6.864900 25 C 7.234139 5.558590 5.305982 5.221481 5.556735 26 C 3.230168 2.504413 1.521249 2.531926 2.999772 27 C 3.569426 3.558455 2.528498 3.625196 3.677367 28 C 4.230524 4.694247 3.802969 4.775322 4.685267 29 C 4.586156 5.051947 4.343663 5.125005 5.128703 30 C 4.320981 4.372155 3.842950 4.418888 4.665599 31 C 3.655457 3.097691 2.557468 3.116086 3.629443 32 H 3.125897 4.441733 5.175453 6.581346 7.545503 33 H 1.081481 2.862225 3.513112 4.834736 5.836061 34 H 4.224111 2.612101 1.920590 2.522130 3.114196 35 H 4.919232 2.756660 2.168321 1.093923 2.157348 36 H 8.097496 5.711057 5.859847 4.948265 5.682677 37 H 8.542738 6.506207 6.797151 6.307358 7.053591 38 H 9.975640 8.282296 8.528559 8.268695 8.867386 39 H 8.417575 7.205674 6.898367 7.057239 7.205196 40 H 6.667163 5.065726 4.582049 4.589946 4.777614 41 H 3.818489 3.793147 2.718168 3.868244 3.826075 42 H 5.414347 6.097517 5.427263 6.178233 6.098911 43 H 5.003251 5.053276 4.690700 5.090460 5.379729 44 H 2.758365 1.091994 2.186481 2.829826 4.238527 45 H 3.312803 1.091705 2.178380 2.733830 4.167883 46 H 5.954830 4.192830 2.758013 2.160460 1.092078 47 H 6.793758 4.714333 3.506117 2.173487 1.093150 48 H 5.798509 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731674 6.613835 5.697836 0.000000 20 C 3.591267 2.536240 1.467994 4.229979 0.000000 21 C 4.719338 3.032381 2.501762 3.717439 1.401131 22 C 5.973002 4.409442 3.771987 2.451849 2.422367 23 C 6.318626 5.208979 4.268147 1.429708 2.800274 24 C 5.530929 4.941836 3.759071 2.453569 2.421994 25 C 4.147834 3.761052 2.481839 3.719789 1.400701 26 C 3.852795 6.226893 5.739581 10.265881 6.742934 27 C 4.873267 7.233875 6.554315 10.517461 7.367863 28 C 6.129251 8.526839 7.908903 11.857003 8.750579 29 C 6.570029 8.971559 8.541870 12.893616 9.534155 30 C 5.856052 8.187001 7.939919 12.698230 9.067048 31 C 4.508417 6.820094 6.580716 11.450637 7.731526 32 H 6.688314 7.830218 6.908318 8.609408 6.949245 33 H 5.700573 7.607678 7.159494 11.135461 7.986570 34 H 2.483596 4.219903 3.197892 7.076832 3.786504 35 H 2.118834 4.259067 4.327728 9.790431 5.694045 36 H 3.491324 1.080408 2.211996 6.608839 2.937748 37 H 4.827947 2.745141 2.728079 4.583870 2.160437 38 H 6.864516 5.076600 4.648538 2.669477 3.407051 39 H 6.172372 5.881474 4.629477 2.673092 3.406298 40 H 3.761164 4.026022 2.677763 4.596301 2.148630 41 H 4.897255 7.141835 6.286033 9.762351 6.913259 42 H 7.636813 10.040786 9.621039 13.913833 10.607296 43 H 6.494980 8.736931 8.632565 13.583278 9.834334 44 H 3.382124 5.117580 4.973203 9.809843 6.076321 45 H 2.537403 3.880329 3.478096 8.047447 4.408017 46 H 2.758994 4.803011 4.190964 8.565564 5.084126 47 H 2.698370 4.505270 4.412774 9.441849 5.596083 48 H 3.433132 5.713489 5.405728 10.231491 6.524691 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412433 2.786963 2.411585 1.385470 0.000000 26 C 8.012625 9.050687 9.006039 7.897755 6.689885 27 C 8.695210 9.599925 9.356599 8.136460 7.054980 28 C 10.079024 10.984784 10.719864 9.480511 8.422936 29 C 10.824658 11.830410 11.693708 10.510592 9.371505 30 C 10.292296 11.397811 11.423682 10.334745 9.106946 31 C 8.933771 10.062866 10.147783 9.108608 7.848833 32 H 7.726419 8.140427 7.832543 7.055649 6.582531 33 H 9.019322 9.958290 9.980362 9.054486 8.016811 34 H 5.113309 5.994105 5.829346 4.705899 3.525525 35 H 6.797088 8.064159 8.390534 7.529038 6.155325 36 H 2.933261 4.254304 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404780 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258640 9.048280 8.672601 7.399987 6.420446 42 H 11.903659 12.898411 12.733817 11.531294 10.414152 43 H 11.011565 12.169545 12.280103 11.238613 9.978219 44 H 7.040248 8.188963 8.494836 7.714724 6.486252 45 H 5.352211 6.446497 6.739410 6.015310 4.828199 46 H 6.441292 7.424564 7.300411 6.139708 4.911848 47 H 6.796922 7.949365 8.099215 7.128049 5.817946 48 H 7.831934 8.930466 8.926166 7.808709 6.529229 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611142 5.560079 6.390681 7.185714 7.225735 33 H 3.025402 3.438829 3.827269 3.878884 3.505780 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748971 4.031455 4.988175 5.038057 4.081648 36 H 7.280630 8.309336 9.596963 10.010461 9.180822 37 H 8.314894 9.137458 10.505988 11.136361 10.479780 38 H 10.029710 10.623277 12.008912 12.824316 12.346045 39 H 8.121718 8.175748 9.467939 10.592345 10.558360 40 H 5.868471 6.119183 7.467290 8.466228 8.293099 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948759 4.877122 4.928628 4.004480 45 H 3.453038 4.474036 5.692961 6.109529 5.407956 46 H 3.322215 3.670069 4.771209 5.480185 5.254129 47 H 4.008765 4.737804 5.665787 5.992547 5.434387 48 H 2.662392 3.192073 3.949802 4.272450 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052307 4.158300 0.000000 34 H 4.430691 4.822250 4.808071 0.000000 35 H 2.807473 7.106732 4.793397 3.518985 0.000000 36 H 7.816806 8.631810 8.543842 5.258355 5.204847 37 H 9.100176 8.215339 9.227705 5.649250 6.812179 38 H 10.996803 8.904226 10.812704 7.019755 8.936640 39 H 9.407916 7.081288 9.301211 4.984550 8.066287 40 H 7.091799 6.215334 7.405749 2.731345 5.606512 41 H 3.368342 5.172700 3.973063 3.164632 4.516598 42 H 3.389504 7.965432 4.643313 6.927122 6.047153 43 H 2.133471 8.032124 4.069584 6.551268 4.550152 44 H 2.775166 5.156289 2.734512 3.611922 2.594811 45 H 4.087952 4.572745 3.812816 2.518251 3.038810 46 H 4.258879 7.272834 6.122208 2.676356 3.059560 47 H 4.440083 8.507066 6.783139 3.933821 2.523646 48 H 3.086979 7.800568 5.644991 3.769879 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313640 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218185 8.812489 10.093439 7.335966 5.439495 42 H 11.075721 12.220303 13.896825 11.572402 9.489741 43 H 9.680609 11.114266 13.085599 11.515865 9.207517 44 H 6.009807 7.058650 8.999947 8.226010 6.039495 45 H 4.786933 5.462719 7.270666 6.585745 4.512106 46 H 5.816207 6.879728 8.452514 6.364812 4.026418 47 H 5.399162 6.987037 8.883116 7.543802 5.152017 48 H 6.713370 8.115235 9.923411 8.071524 5.684143 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433283 5.925582 4.483950 0.000000 45 H 4.548288 7.165860 6.054861 1.776249 0.000000 46 H 3.505809 6.443053 6.090453 4.754890 4.373840 47 H 4.904107 6.914497 6.016788 4.936837 4.823155 48 H 3.546356 5.176246 4.590454 4.427822 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085412034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711258197 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000024 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000267 -0.000000852 -0.000000772 2 9 -0.000000202 -0.000000314 -0.000000212 3 9 0.000000525 0.000000919 0.000000586 4 8 -0.000000089 0.000000076 0.000000288 5 7 -0.000000428 0.000000118 0.000000549 6 7 -0.000000592 0.000000438 0.000000421 7 7 -0.000000698 0.000000583 0.000000782 8 7 -0.000000217 -0.000000324 -0.000000062 9 7 -0.000000126 0.000000274 0.000000314 10 6 -0.000000876 0.000000561 0.000000654 11 6 -0.000000603 0.000000414 0.000000397 12 6 -0.000000355 -0.000000144 0.000000068 13 6 0.000000203 0.000000201 0.000000122 14 6 0.000000186 -0.000000419 -0.000000413 15 6 0.000000744 -0.000000339 -0.000000403 16 6 0.000000349 -0.000000489 0.000000029 17 6 0.000000120 -0.000000801 -0.000000540 18 6 0.000000155 -0.000000260 -0.000000773 19 6 0.000000126 -0.000000072 0.000000665 20 6 -0.000000229 -0.000000311 -0.000000282 21 6 -0.000000267 -0.000000312 -0.000000340 22 6 -0.000000810 -0.000000108 -0.000000008 23 6 -0.000000068 0.000000062 -0.000000055 24 6 0.000000014 0.000000281 -0.000000331 25 6 -0.000000016 -0.000000019 0.000000004 26 6 0.000000464 0.000000072 0.000000284 27 6 0.000000477 0.000000351 -0.000000057 28 6 0.000000597 0.000000621 0.000000171 29 6 0.000000627 0.000000278 0.000000249 30 6 0.000000406 -0.000000018 -0.000000271 31 6 0.000000179 -0.000000036 -0.000000123 32 1 -0.000000677 0.000000753 0.000000931 33 1 -0.000000544 0.000000334 0.000000344 34 1 0.000000256 0.000000285 -0.000000134 35 1 0.000000085 -0.000000461 -0.000000448 36 1 -0.000000415 -0.000000988 -0.000000529 37 1 -0.000000564 -0.000000697 -0.000000330 38 1 -0.000000564 -0.000000435 -0.000000033 39 1 0.000000286 0.000000410 0.000000259 40 1 0.000000266 0.000000180 0.000000088 41 1 0.000000447 0.000000624 0.000000331 42 1 0.000000541 0.000000508 0.000000242 43 1 0.000000146 0.000000003 -0.000000161 44 1 -0.000000520 -0.000000265 -0.000000092 45 1 -0.000000363 -0.000000090 -0.000000112 46 1 0.000000726 -0.000000013 -0.000000337 47 1 0.000000759 -0.000000434 -0.000000579 48 1 0.000000807 -0.000000144 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000988 RMS 0.000000430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000093 Search for a local minimum. Step number 234 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 DE= -2.64D-11 DEPred=-3.38D-12 R= 7.80D+00 Trust test= 7.80D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00189 0.00299 0.00378 0.00397 0.00599 Eigenvalues --- 0.00700 0.00733 0.01190 0.01248 0.01486 Eigenvalues --- 0.01645 0.01703 0.01786 0.01898 0.01951 Eigenvalues --- 0.02012 0.02023 0.02103 0.02127 0.02147 Eigenvalues --- 0.02156 0.02197 0.02209 0.02226 0.02249 Eigenvalues --- 0.02287 0.02366 0.02502 0.02616 0.02690 Eigenvalues --- 0.02858 0.03474 0.03598 0.04257 0.04619 Eigenvalues --- 0.04784 0.04912 0.05060 0.05207 0.05400 Eigenvalues --- 0.05496 0.05587 0.05943 0.06384 0.06931 Eigenvalues --- 0.07044 0.07907 0.08286 0.08970 0.10600 Eigenvalues --- 0.11540 0.12198 0.12664 0.13074 0.13954 Eigenvalues --- 0.14114 0.14617 0.14779 0.15228 0.15323 Eigenvalues --- 0.15493 0.15562 0.15773 0.16066 0.16385 Eigenvalues --- 0.16941 0.18259 0.18465 0.18714 0.19297 Eigenvalues --- 0.20400 0.20776 0.21049 0.21937 0.22170 Eigenvalues --- 0.22269 0.22435 0.22758 0.22922 0.23522 Eigenvalues --- 0.24425 0.24783 0.25119 0.25907 0.26140 Eigenvalues --- 0.26789 0.27911 0.28694 0.29274 0.30068 Eigenvalues --- 0.30536 0.31384 0.32006 0.33020 0.33513 Eigenvalues --- 0.33558 0.34143 0.34351 0.34686 0.34846 Eigenvalues --- 0.35060 0.35184 0.35465 0.35697 0.35900 Eigenvalues --- 0.35986 0.36288 0.36444 0.36790 0.37261 Eigenvalues --- 0.37340 0.37941 0.38527 0.39694 0.40308 Eigenvalues --- 0.41184 0.43031 0.43389 0.44024 0.45446 Eigenvalues --- 0.46167 0.46230 0.46765 0.47294 0.47611 Eigenvalues --- 0.47965 0.49266 0.49330 0.49803 0.50451 Eigenvalues --- 0.50982 0.52958 0.53872 0.54777 0.55535 Eigenvalues --- 0.59325 0.63158 1.24071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.60457634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88510088D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 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2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13836 D85 0.00647 0.00000 0.00000 0.00000 0.00000 0.00648 D86 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 -0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00996 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 0.00000 0.00000 3.13746 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.470736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932655 6.655190 2 9 0 -2.048455 10.786323 2.831783 3 9 0 2.369587 9.510063 -0.033303 4 8 0 1.063260 8.401866 4.432472 5 7 0 1.116158 11.122833 5.115051 6 7 0 2.082062 10.826791 6.007281 7 7 0 2.796596 12.409259 4.554801 8 7 0 -0.504009 7.371630 6.474172 9 7 0 3.790336 4.335401 11.992561 10 6 0 3.063910 11.625418 5.630483 11 6 0 1.562595 12.059147 4.254261 12 6 0 -0.124546 10.393505 5.118205 13 6 0 -0.076255 9.167879 4.167953 14 6 0 -1.366546 8.305736 4.350766 15 6 0 -1.345547 7.084253 3.427064 16 6 0 -1.491308 7.859257 5.778579 17 6 0 -2.204453 7.262024 8.025259 18 6 0 -0.879869 7.033828 7.754590 19 6 0 3.001855 4.797998 11.275759 20 6 0 0.115777 6.469315 8.673839 21 6 0 -0.119564 6.404964 10.053564 22 6 0 0.820880 5.856419 10.908801 23 6 0 2.028330 5.364748 10.395355 24 6 0 2.278108 5.434440 9.019403 25 6 0 1.328995 5.981829 8.171420 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163762 9.344267 1.971468 28 6 0 1.277957 9.821955 0.674980 29 6 0 0.301313 10.612546 0.089009 30 6 0 -0.827805 10.929823 0.836438 31 6 0 -0.939403 10.449646 2.130138 32 1 0 4.007945 11.647167 6.157355 33 1 0 0.960227 12.445485 3.443398 34 1 0 0.944307 8.018629 5.319623 35 1 0 -2.230678 8.930540 4.106711 36 1 0 -2.751813 7.052560 8.932895 37 1 0 -1.038882 6.806143 10.468497 38 1 0 0.634310 5.812744 11.976571 39 1 0 3.215033 5.056877 8.623786 40 1 0 1.516975 6.032233 7.104693 41 1 0 1.949471 8.739797 2.406813 42 1 0 0.429797 10.968732 -0.926752 43 1 0 -1.624429 11.544375 0.431900 44 1 0 -0.941872 11.060914 4.837145 45 1 0 -0.279914 10.058416 6.145529 46 1 0 -0.449790 6.490515 3.621302 47 1 0 -2.227585 6.459936 3.592032 48 1 0 -1.333197 7.398122 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646096 4.234455 4.783068 0.000000 5 N 5.422768 3.916800 5.538742 2.805775 0.000000 6 N 5.875155 5.210239 6.189111 3.065656 1.347844 7 N 7.611278 5.392330 5.444113 4.367908 2.189211 8 N 2.554530 5.226131 7.428168 2.772410 4.306237 9 N 9.348537 12.634307 13.168791 9.007109 10.025996 10 C 7.164591 5.888385 6.085662 3.978583 2.076536 11 C 6.596573 4.084508 5.052947 3.695511 1.347943 12 C 4.077569 3.013877 5.791304 2.418210 1.439193 13 C 4.024877 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720679 3.814939 5.626803 2.923919 5.021894 16 C 1.737434 4.190672 7.170052 2.938068 4.229667 17 C 1.715597 6.278312 9.534985 4.988517 5.865288 18 C 2.543125 6.299273 8.794429 4.084574 5.260347 19 C 8.189818 11.518090 12.267771 7.973493 9.028494 20 C 3.982412 7.579583 9.494215 4.756224 5.943144 21 C 4.703171 8.664355 10.843541 6.081394 6.940764 22 C 6.076481 9.888137 11.639469 6.962821 7.835167 23 C 6.764797 10.159787 11.227511 6.761022 7.865698 24 C 6.291201 9.254645 9.928271 5.596553 6.996564 25 C 4.975423 7.937383 8.991593 4.461717 5.984698 26 C 5.246046 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022624 4.629546 29 C 7.818349 3.615857 2.346953 4.932884 5.117174 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569075 1.354863 4.063583 3.674889 3.686221 32 H 7.937941 6.962791 6.750976 4.709392 3.118294 33 H 6.803108 3.489850 4.763449 4.164101 2.137322 34 H 4.155318 4.775573 5.736690 0.973682 3.115680 35 H 2.840152 2.258889 6.215948 3.351961 4.126041 36 H 2.453374 7.187438 10.614178 6.052207 6.790011 37 H 4.428949 8.670667 11.367350 6.587786 7.206760 38 H 6.778183 10.749924 12.685362 7.987551 8.689630 39 H 7.116375 9.699389 9.771941 5.778078 7.315211 40 H 4.911493 7.319250 7.985815 3.600247 5.480286 41 H 6.564639 4.511350 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586262 5.975899 6.082617 43 H 7.323764 2.552230 4.506329 5.753574 5.442464 44 H 4.157455 2.306816 6.090334 3.354826 2.077632 45 H 3.481515 3.826029 6.745259 2.735478 2.035653 46 H 4.211273 4.651133 5.515676 2.569159 5.112910 47 H 3.483172 4.396328 6.601539 3.912428 5.936566 48 H 4.615692 3.492192 4.898577 3.310920 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340955 6.321051 0.000000 9 N 8.993327 11.022476 7.623168 0.000000 10 C 1.320533 1.357555 5.615743 9.702993 0.000000 11 C 2.204910 1.317445 5.583160 11.157974 2.082320 12 C 2.418122 3.593572 3.333822 9.964120 3.456341 13 C 3.285338 4.348502 2.954341 9.976365 4.247250 14 C 4.581774 5.849126 2.474950 10.037630 5.682157 15 C 5.693208 6.839943 3.174215 10.358630 6.702279 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929081 7.971737 2.304212 7.761578 7.247745 18 C 5.119834 7.256053 1.376535 6.859499 6.414665 19 C 8.059108 10.156018 6.478418 1.161681 8.859270 20 C 5.473975 7.709488 2.456998 5.391649 6.673747 21 C 6.385305 8.648234 3.727503 4.830126 7.546608 22 C 7.093664 9.338977 4.870023 3.507948 8.134690 23 C 7.006568 9.182998 5.080943 2.591387 7.935517 24 C 6.179707 8.297567 4.239231 3.512034 7.101442 25 C 5.359503 7.519684 2.858688 4.834257 6.427783 26 C 4.036586 4.305299 4.417425 11.320625 4.632349 27 C 4.396469 4.328271 5.191060 11.506951 4.711964 28 C 5.485409 4.904428 6.542945 12.825832 5.567685 29 C 6.184086 5.421984 7.205720 13.902172 6.274217 30 C 5.934270 5.399189 6.674551 13.757642 6.213869 31 C 4.929881 4.865878 5.341759 12.530834 5.446226 32 H 2.098706 2.148565 6.224012 9.357292 1.081327 33 H 3.232983 2.146807 6.088808 12.119041 3.143459 34 H 3.106949 4.826340 1.961941 8.135979 4.195030 35 H 5.080124 6.129907 3.319105 10.934100 6.133263 36 H 6.794879 8.868302 3.346603 7.716490 8.101827 37 H 6.768187 9.004311 4.069459 5.634597 7.966474 38 H 7.929002 10.162291 5.831148 3.484723 8.942201 39 H 6.435964 8.413635 4.879569 3.492871 7.220002 40 H 4.950901 6.986118 2.505177 5.651430 5.987489 41 H 4.163711 4.335484 4.943163 10.708597 4.467754 42 H 7.129582 6.142009 8.281595 14.906473 7.096980 43 H 6.733340 6.106701 7.428068 14.660759 7.000882 44 H 3.250878 3.984206 4.059853 10.900748 4.122420 45 H 2.487658 4.185904 2.716072 9.138250 3.728529 46 H 5.559358 6.814835 2.986331 9.628144 6.538358 47 H 6.593627 7.846258 3.479746 10.549782 7.670555 48 H 6.047747 6.848024 4.177151 11.314932 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549807 1.531563 0.000000 16 C 5.411927 2.954073 2.511768 1.501186 2.480221 17 C 7.171016 4.752172 4.800032 3.910668 4.681102 18 C 6.593313 4.336873 4.250168 3.666145 4.352801 19 C 10.202803 8.888169 8.893341 8.907451 9.258989 20 C 7.271326 5.300901 5.255676 4.925310 5.481082 21 C 8.272325 6.345569 6.501998 6.139202 6.773106 22 C 9.127260 7.416871 7.563705 7.334290 7.885262 23 C 9.096424 7.600762 7.594314 7.530714 7.930752 24 C 8.191782 6.751624 6.558823 6.582098 6.864912 25 C 7.234121 5.558578 5.305976 5.221482 5.556746 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569423 3.558453 2.528498 3.625198 3.677371 28 C 4.230520 4.694245 3.802969 4.775324 4.685271 29 C 4.586155 5.051945 4.343663 5.125007 5.128705 30 C 4.320983 4.372155 3.842951 4.418888 4.665598 31 C 3.655460 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175450 6.581343 7.545499 33 H 1.081481 2.862225 3.513115 4.834739 5.836066 34 H 4.224105 2.612097 1.920590 2.522133 3.114204 35 H 4.919235 2.756661 2.168322 1.093923 2.157348 36 H 8.097509 5.711068 5.859851 4.948265 5.682672 37 H 8.542744 6.506212 6.797153 6.307359 7.053592 38 H 9.975637 8.282295 8.528560 8.268696 8.867392 39 H 8.417547 7.205656 6.898359 7.057241 7.205211 40 H 6.667139 5.065710 4.582040 4.589948 4.777628 41 H 3.818484 3.793144 2.718168 3.868246 3.826080 42 H 5.414345 6.097515 5.427263 6.178235 6.098913 43 H 5.003254 5.053276 4.690700 5.090461 5.379727 44 H 2.758365 1.091994 2.186480 2.829827 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167886 46 H 5.954829 4.192831 2.758012 2.160460 1.092078 47 H 6.793761 4.714334 3.506118 2.173487 1.093150 48 H 5.798512 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265878 6.742932 27 C 4.873268 7.233877 6.554315 10.517460 7.367862 28 C 6.129253 8.526842 7.908903 11.857002 8.750578 29 C 6.570030 8.971562 8.541870 12.893614 9.534154 30 C 5.856054 8.187005 7.939919 12.698228 9.067047 31 C 4.508418 6.820098 6.580716 11.450634 7.731524 32 H 6.688313 7.830226 6.908313 8.609379 6.949231 33 H 5.700577 7.607688 7.159494 11.135447 7.986565 34 H 2.483599 4.219906 3.197893 7.076830 3.786503 35 H 2.118834 4.259066 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745140 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026022 2.677764 4.596303 2.148630 41 H 4.897256 7.141837 6.286033 9.762351 6.913258 42 H 7.636815 10.040790 9.621039 13.913832 10.607295 43 H 6.494982 8.736936 8.632565 13.583276 9.834333 44 H 3.382128 5.117592 4.973204 9.809835 6.076317 45 H 2.537407 3.880340 3.478097 8.047439 4.408012 46 H 2.758996 4.803010 4.190970 8.565581 5.084137 47 H 2.698368 4.505262 4.412774 9.441861 5.596088 48 H 3.433132 5.713486 5.405730 10.231505 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050687 9.006036 7.897749 6.689880 27 C 8.695211 9.599925 9.356597 8.136455 7.054976 28 C 10.079024 10.984785 10.719863 9.480507 8.422932 29 C 10.824659 11.830410 11.693705 10.510588 9.371502 30 C 10.292296 11.397810 11.423680 10.334740 9.106942 31 C 8.933771 10.062865 10.147780 9.108603 7.848828 32 H 7.726414 8.140417 7.832517 7.055611 6.582499 33 H 9.019320 9.958285 9.980350 9.054468 8.016796 34 H 5.113309 5.994105 5.829344 4.705894 3.525519 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933260 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258641 9.048281 8.672599 7.399982 6.420442 42 H 11.903660 12.898411 12.733815 11.531290 10.414149 43 H 11.011565 12.169545 12.280100 11.238608 9.978216 44 H 7.040248 8.188960 8.494828 7.714712 6.486242 45 H 5.352211 6.446494 6.739401 6.015296 4.828187 46 H 6.441301 7.424576 7.300427 6.139725 4.911864 47 H 6.796923 7.949370 8.099225 7.128062 5.817958 48 H 7.831938 8.930473 8.926177 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560070 6.390671 7.185708 7.225733 33 H 3.025406 3.438830 3.827270 3.878887 3.505785 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081651 36 H 7.280634 8.309339 9.596967 10.010465 9.180827 37 H 8.314897 9.137462 10.505991 11.136364 10.479783 38 H 10.029711 10.623278 12.008914 12.824318 12.346045 39 H 8.121711 8.175741 9.467933 10.592339 10.558353 40 H 5.868463 6.119176 7.467284 8.466223 8.293094 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004479 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670068 4.771207 5.480181 5.254124 47 H 4.008767 4.737808 5.665792 5.992551 5.434388 48 H 2.662394 3.192080 3.949808 4.272453 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822236 4.808068 0.000000 35 H 2.807475 7.106731 4.793402 3.518987 0.000000 36 H 7.816811 8.631823 8.543855 5.258358 5.204848 37 H 9.100178 8.215347 9.227710 5.649254 6.812177 38 H 10.996803 8.904223 10.812701 7.019757 8.936638 39 H 9.407909 7.081237 9.301188 4.984543 8.066288 40 H 7.091793 6.215293 7.405730 2.731335 5.606512 41 H 3.368342 5.172686 3.973063 3.164632 4.516601 42 H 3.389504 7.965425 4.643314 6.927123 6.047157 43 H 2.133472 8.032125 4.069590 6.551268 4.550155 44 H 2.775166 5.156291 2.734510 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518248 3.038810 46 H 4.258874 7.272828 6.122210 2.676366 3.059560 47 H 4.440083 8.507061 6.783144 3.933827 2.523646 48 H 3.086976 7.800566 5.644996 3.769889 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812492 10.093441 7.335959 5.439488 42 H 11.075725 12.220306 13.896826 11.572396 9.489736 43 H 9.680615 11.114269 13.085599 11.515859 9.207512 44 H 6.009822 7.058655 8.999947 8.225994 6.039481 45 H 4.786947 5.462725 7.270666 6.585728 4.512090 46 H 5.816204 6.879734 8.452525 6.364832 4.026438 47 H 5.399152 6.987034 8.883118 7.543819 5.152033 48 H 6.713364 8.115236 9.923416 8.071540 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505810 6.443050 6.090448 4.754889 4.373843 47 H 4.904112 6.914502 6.016789 4.936838 4.823156 48 H 3.546366 5.176250 4.590450 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086626112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712472247 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000015 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000794 -0.000000645 2 9 0.000000021 -0.000000362 -0.000000329 3 9 0.000000791 0.000000826 0.000000407 4 8 0.000000239 0.000000246 0.000000055 5 7 -0.000000538 0.000000181 0.000000332 6 7 -0.000000630 0.000000408 0.000000379 7 7 -0.000000582 0.000000586 0.000000793 8 7 -0.000000009 -0.000000262 -0.000000288 9 7 -0.000000148 0.000000247 0.000000389 10 6 -0.000000689 0.000000637 0.000000699 11 6 -0.000000676 0.000000341 0.000000541 12 6 -0.000000341 -0.000000108 0.000000058 13 6 -0.000000019 -0.000000018 -0.000000065 14 6 0.000000247 -0.000000353 -0.000000331 15 6 0.000000650 -0.000000218 -0.000000402 16 6 0.000000225 -0.000000436 -0.000000338 17 6 -0.000000252 -0.000000805 -0.000000502 18 6 0.000000041 -0.000000439 -0.000000246 19 6 -0.000000215 0.000000225 0.000000143 20 6 -0.000000087 -0.000000330 -0.000000249 21 6 -0.000000334 -0.000000446 -0.000000202 22 6 -0.000000370 -0.000000267 -0.000000106 23 6 -0.000000185 0.000000026 -0.000000003 24 6 0.000000016 0.000000178 0.000000084 25 6 0.000000136 0.000000033 0.000000056 26 6 0.000000182 0.000000206 0.000000021 27 6 0.000000363 0.000000416 0.000000193 28 6 0.000000516 0.000000620 0.000000269 29 6 0.000000375 0.000000416 0.000000235 30 6 0.000000300 -0.000000027 0.000000067 31 6 0.000000167 0.000000013 -0.000000185 32 1 -0.000000816 0.000000790 0.000000888 33 1 -0.000000541 0.000000285 0.000000325 34 1 0.000000166 0.000000089 0.000000119 35 1 0.000000165 -0.000000448 -0.000000441 36 1 -0.000000277 -0.000000936 -0.000000641 37 1 -0.000000529 -0.000000632 -0.000000364 38 1 -0.000000554 -0.000000396 -0.000000127 39 1 0.000000165 0.000000447 0.000000277 40 1 0.000000257 0.000000151 0.000000035 41 1 0.000000570 0.000000539 0.000000338 42 1 0.000000583 0.000000472 0.000000189 43 1 0.000000256 -0.000000099 -0.000000128 44 1 -0.000000492 -0.000000173 -0.000000066 45 1 -0.000000462 -0.000000230 0.000000020 46 1 0.000000777 -0.000000041 -0.000000274 47 1 0.000000841 -0.000000401 -0.000000610 48 1 0.000000809 -0.000000158 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000936 RMS 0.000000408 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 0.000000034 Search for a local minimum. Step number 235 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 137 139 141 142 143 144 145 146 150 151 152 153 154 155 159 160 161 162 163 166 169 170 172 173 174 176 177 178 179 180 181 182 184 185 186 187 188 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 220 224 225 226 229 231 234 235 DE= 8.64D-12 DEPred=-7.47D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00046 0.00222 0.00328 0.00419 0.00443 Eigenvalues --- 0.00683 0.00755 0.01067 0.01323 0.01541 Eigenvalues --- 0.01646 0.01762 0.01779 0.01837 0.01943 Eigenvalues --- 0.02010 0.02025 0.02099 0.02116 0.02145 Eigenvalues --- 0.02146 0.02197 0.02207 0.02214 0.02225 Eigenvalues --- 0.02275 0.02369 0.02432 0.02536 0.02656 Eigenvalues --- 0.02851 0.03137 0.03563 0.04229 0.04682 Eigenvalues --- 0.04795 0.04898 0.05122 0.05246 0.05271 Eigenvalues --- 0.05498 0.05722 0.06029 0.06231 0.06900 Eigenvalues --- 0.07167 0.08114 0.08270 0.09030 0.10327 Eigenvalues --- 0.11410 0.11593 0.12059 0.12629 0.13803 Eigenvalues --- 0.14055 0.14285 0.14383 0.14717 0.15052 Eigenvalues --- 0.15342 0.15492 0.15789 0.15851 0.15938 Eigenvalues --- 0.16372 0.18302 0.18499 0.19138 0.19359 Eigenvalues --- 0.19711 0.20670 0.21108 0.21636 0.21967 Eigenvalues --- 0.22200 0.22311 0.22610 0.22875 0.23379 Eigenvalues --- 0.23962 0.24642 0.24890 0.25174 0.26168 Eigenvalues --- 0.26536 0.28014 0.28043 0.28836 0.29790 Eigenvalues --- 0.30919 0.31240 0.32042 0.32614 0.33591 Eigenvalues --- 0.33733 0.34208 0.34484 0.34684 0.34966 Eigenvalues --- 0.35038 0.35258 0.35465 0.35661 0.35874 Eigenvalues --- 0.36032 0.36395 0.36699 0.36988 0.37141 Eigenvalues --- 0.37368 0.37865 0.39245 0.39544 0.41482 Eigenvalues --- 0.41892 0.42597 0.43482 0.43983 0.45202 Eigenvalues --- 0.45628 0.45999 0.46122 0.47095 0.47261 Eigenvalues --- 0.47816 0.48231 0.48989 0.50416 0.50797 Eigenvalues --- 0.51247 0.52379 0.54292 0.55413 0.55849 Eigenvalues --- 0.60447 0.63251 1.25000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.34635297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.63767693D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00001 0.00001 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64241 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54705 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04342 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06303 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00001 0.00001 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00001 0.00001 2.63422 R44 2.63652 -0.00000 0.00000 0.00001 0.00001 2.63653 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00001 -0.00001 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00001 0.00001 1.86338 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95210 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00001 0.00001 1.92010 A22 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00001 -0.00001 1.91609 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92635 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93709 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00001 -0.00001 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00001 -0.00001 1.93200 A35 1.92707 0.00000 0.00000 0.00001 0.00001 1.92708 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98237 A40 2.14003 -0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 0.00000 0.00000 0.00001 0.00001 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00001 0.00001 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00001 -0.00001 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09635 A53 2.07784 0.00000 0.00000 0.00001 0.00001 2.07785 A54 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00001 0.00001 2.09467 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 -0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09858 A67 2.13779 0.00000 0.00000 0.00001 0.00001 2.13780 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00001 0.00001 2.08445 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13964 A85 3.14457 0.00000 0.00000 0.00001 0.00001 3.14458 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00002 -0.00002 3.13025 D3 0.00785 0.00000 0.00000 0.00001 0.00001 0.00786 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 -0.00003 -0.00003 1.17167 D6 -0.94570 0.00000 0.00000 -0.00002 -0.00002 -0.94572 D7 -3.04305 0.00000 0.00000 -0.00003 -0.00003 -3.04308 D8 0.00975 0.00000 0.00000 -0.00001 -0.00001 0.00974 D9 3.06965 0.00000 0.00000 0.00004 0.00004 3.06969 D10 -0.01215 0.00000 0.00000 0.00002 0.00002 -0.01213 D11 3.13150 -0.00000 0.00000 -0.00001 -0.00001 3.13149 D12 -3.06207 -0.00000 0.00000 -0.00004 -0.00004 -3.06211 D13 0.08158 -0.00000 0.00000 -0.00006 -0.00006 0.08152 D14 -1.59785 -0.00000 0.00000 -0.00003 -0.00003 -1.59789 D15 2.54298 -0.00000 0.00000 -0.00003 -0.00003 2.54294 D16 0.49280 -0.00000 0.00000 -0.00004 -0.00004 0.49276 D17 1.44374 0.00000 0.00000 0.00003 0.00003 1.44377 D18 -0.69861 -0.00000 0.00000 0.00003 0.00003 -0.69858 D19 -2.74879 -0.00000 0.00000 0.00002 0.00002 -2.74877 D20 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 0.00000 0.00000 0.00001 0.00001 -0.00233 D23 -3.13646 0.00000 0.00000 0.00001 0.00001 -3.13645 D24 0.00853 -0.00000 0.00000 -0.00001 -0.00001 0.00852 D25 -3.13522 0.00000 0.00000 0.00001 0.00001 -3.13521 D26 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13765 -0.00000 0.00000 0.00001 0.00001 -3.13764 D28 0.01338 0.00000 0.00000 0.00001 0.00001 0.01339 D29 -3.14087 0.00000 0.00000 -0.00000 -0.00000 -3.14087 D30 0.88567 -0.00000 0.00000 0.00002 0.00002 0.88568 D31 3.00945 0.00000 0.00000 0.00002 0.00002 3.00947 D32 -1.15990 0.00000 0.00000 0.00001 0.00001 -1.15988 D33 3.01983 -0.00000 0.00000 0.00002 0.00002 3.01985 D34 -1.13957 0.00000 0.00000 0.00002 0.00002 -1.13955 D35 0.97427 -0.00000 0.00000 0.00001 0.00001 0.97428 D36 -1.16879 -0.00000 0.00000 0.00001 0.00001 -1.16878 D37 0.95499 0.00000 0.00000 0.00002 0.00002 0.95501 D38 3.06883 -0.00000 0.00000 0.00001 0.00001 3.06884 D39 -1.01890 0.00000 0.00000 0.00000 0.00000 -1.01890 D40 1.10531 0.00000 0.00000 0.00000 0.00000 1.10532 D41 -3.11269 0.00000 0.00000 0.00000 0.00000 -3.11269 D42 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00000 -1.01444 D44 1.05073 -0.00000 0.00000 0.00000 0.00000 1.05074 D45 1.04332 -0.00000 0.00000 0.00001 0.00001 1.04333 D46 -3.11565 0.00000 0.00000 0.00001 0.00001 -3.11564 D47 -1.05047 -0.00000 0.00000 0.00001 0.00001 -1.05046 D48 -0.03800 -0.00000 0.00000 -0.00001 -0.00001 -0.03801 D49 3.13868 -0.00000 0.00000 -0.00003 -0.00003 3.13866 D50 2.03994 0.00000 0.00000 -0.00001 -0.00001 2.03993 D51 -1.06657 0.00000 0.00000 -0.00002 -0.00002 -1.06659 D52 -2.13566 -0.00000 0.00000 -0.00002 -0.00002 -2.13568 D53 1.04102 -0.00000 0.00000 -0.00003 -0.00003 1.04099 D54 0.99649 0.00000 0.00000 0.00003 0.00003 0.99652 D55 3.09549 0.00000 0.00000 0.00003 0.00003 3.09552 D56 -1.08990 0.00000 0.00000 0.00003 0.00003 -1.08987 D57 -1.13173 0.00000 0.00000 0.00003 0.00003 -1.13170 D58 0.96728 -0.00000 0.00000 0.00003 0.00003 0.96730 D59 3.06507 0.00000 0.00000 0.00003 0.00003 3.06510 D60 3.07719 -0.00000 0.00000 0.00003 0.00003 3.07721 D61 -1.10699 -0.00000 0.00000 0.00002 0.00002 -1.10697 D62 0.99080 -0.00000 0.00000 0.00002 0.00002 0.99082 D63 2.36184 -0.00000 0.00000 0.00003 0.00003 2.36187 D64 -0.79164 -0.00000 0.00000 0.00002 0.00002 -0.79162 D65 -1.78413 -0.00000 0.00000 0.00003 0.00003 -1.78410 D66 1.34558 -0.00000 0.00000 0.00002 0.00002 1.34560 D67 0.30013 0.00000 0.00000 0.00004 0.00004 0.30017 D68 -2.85334 -0.00000 0.00000 0.00002 0.00002 -2.85332 D69 -0.01351 -0.00000 0.00000 -0.00001 -0.00001 -0.01352 D70 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D71 3.10044 0.00000 0.00000 -0.00000 -0.00000 3.10043 D72 -0.02744 0.00000 0.00000 0.00001 0.00001 -0.02743 D73 2.87459 -0.00000 0.00000 -0.00003 -0.00003 2.87456 D74 -0.26742 -0.00000 0.00000 -0.00002 -0.00002 -0.26744 D75 -0.28139 -0.00000 0.00000 -0.00004 -0.00004 -0.28144 D76 2.85978 -0.00000 0.00000 -0.00004 -0.00004 2.85975 D77 3.12869 0.00000 0.00000 0.00000 0.00000 3.12869 D78 -0.03515 -0.00000 0.00000 -0.00001 -0.00001 -0.03515 D79 -0.01249 -0.00000 0.00000 -0.00001 -0.00001 -0.01250 D80 3.10686 -0.00000 0.00000 -0.00001 -0.00001 3.10685 D81 -3.13190 0.00000 0.00000 0.00000 0.00000 -3.13189 D82 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D83 0.00929 0.00000 0.00000 0.00001 0.00001 0.00930 D84 -3.13836 0.00000 0.00000 0.00001 0.00001 -3.13835 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D87 -3.11310 0.00000 0.00000 0.00001 0.00001 -3.11310 D88 0.01812 0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 0.00000 0.00000 0.00001 0.00001 0.00288 D91 0.00996 0.00000 0.00000 0.00000 0.00000 0.00997 D92 -3.12843 0.00000 0.00000 0.00001 0.00001 -3.12843 D93 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D94 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00001 -0.00001 3.13745 D97 -0.00013 -0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 -0.00000 0.00000 -0.00000 -0.00000 3.13955 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00000 -0.00000 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00001 -0.00001 0.01953 D103 -0.00144 0.00000 0.00000 0.00001 0.00001 -0.00143 D104 3.12784 -0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00001 0.00001 -0.02519 D106 3.10742 0.00000 0.00000 0.00001 0.00001 3.10743 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00001 -0.00001 -3.14121 D110 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00045 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.127674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932643 6.655188 2 9 0 -2.048468 10.786305 2.831762 3 9 0 2.369592 9.510087 -0.033315 4 8 0 1.063274 8.401843 4.432446 5 7 0 1.116179 11.122825 5.115031 6 7 0 2.082082 10.826810 6.007269 7 7 0 2.796583 12.409313 4.554812 8 7 0 -0.504000 7.371636 6.474189 9 7 0 3.790334 4.335364 11.992556 10 6 0 3.063910 11.625472 5.630489 11 6 0 1.562591 12.059169 4.254262 12 6 0 -0.124519 10.393484 5.118201 13 6 0 -0.076239 9.167868 4.167945 14 6 0 -1.366537 8.305744 4.350772 15 6 0 -1.345564 7.084266 3.427069 16 6 0 -1.491295 7.859262 5.778591 17 6 0 -2.204464 7.261999 8.025259 18 6 0 -0.879870 7.033825 7.754600 19 6 0 3.001851 4.797976 11.275765 20 6 0 0.115771 6.469309 8.673853 21 6 0 -0.119563 6.404978 10.053580 22 6 0 0.820880 5.856430 10.908816 23 6 0 2.028321 5.364734 10.395366 24 6 0 2.278091 5.434413 9.019411 25 6 0 1.328981 5.981809 8.171430 26 6 0 0.036610 9.654007 2.730886 27 6 0 1.163769 9.344273 1.971456 28 6 0 1.277959 9.821967 0.674968 29 6 0 0.301306 10.612545 0.088999 30 6 0 -0.827816 10.929806 0.836424 31 6 0 -0.939410 10.449634 2.130124 32 1 0 4.007939 11.647248 6.157374 33 1 0 0.960226 12.445491 3.443389 34 1 0 0.944348 8.018616 5.319603 35 1 0 -2.230662 8.930565 4.106725 36 1 0 -2.751829 7.052519 8.932891 37 1 0 -1.038871 6.806181 10.468511 38 1 0 0.634318 5.812771 11.976588 39 1 0 3.215010 5.056840 8.623789 40 1 0 1.516954 6.032208 7.104702 41 1 0 1.949486 8.739812 2.406804 42 1 0 0.429784 10.968732 -0.926762 43 1 0 -1.624445 11.544347 0.431883 44 1 0 -0.941858 11.060890 4.837157 45 1 0 -0.279867 10.058383 6.145527 46 1 0 -0.449827 6.490499 3.621317 47 1 0 -2.227623 6.459980 3.592028 48 1 0 -1.333189 7.398132 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862889 0.000000 3 F 8.714656 5.418178 0.000000 4 O 4.646121 4.234476 4.783063 0.000000 5 N 5.422793 3.916830 5.538721 2.805791 0.000000 6 N 5.875190 5.210272 6.189109 3.065697 1.347843 7 N 7.611304 5.392363 5.444148 4.367969 2.189213 8 N 2.554534 5.226148 7.428197 2.772434 4.306240 9 N 9.348544 12.634334 13.168820 9.007128 10.026019 10 C 7.164625 5.888420 6.085688 3.978647 2.076537 11 C 6.596591 4.084537 5.052958 3.695551 1.347942 12 C 4.077585 3.013917 5.791295 2.418212 1.439195 13 C 4.024893 2.880002 4.873375 1.398301 2.478042 14 C 2.843209 2.987575 5.884668 2.433082 3.831960 15 C 3.720661 3.814913 5.626832 2.923918 5.021888 16 C 1.737439 4.190684 7.170071 2.938082 4.229666 17 C 1.715599 6.278334 9.535014 4.988553 5.865328 18 C 2.543128 6.299291 8.794457 4.084604 5.260366 19 C 8.189825 11.518116 12.267804 7.973515 9.028516 20 C 3.982414 7.579605 9.494251 4.756257 5.943167 21 C 4.703177 8.664373 10.843571 6.081424 6.940778 22 C 6.076486 9.888156 11.639499 6.962848 7.835181 23 C 6.764800 10.159811 11.227547 6.761048 7.865720 24 C 6.291198 9.254668 9.928310 5.596577 6.996589 25 C 4.975419 7.937405 8.991632 4.461744 5.984722 26 C 5.246058 2.374832 3.619989 2.348885 3.001174 27 C 6.417199 3.624645 2.345337 2.637185 3.612143 28 C 7.585812 4.080052 1.338131 4.022621 4.629532 29 C 7.818358 3.615851 2.346951 4.932883 5.117168 30 C 6.893060 2.343493 3.604922 4.785206 4.703494 31 C 5.569083 1.354863 4.063583 3.674898 3.686232 32 H 7.937979 6.962829 6.751020 4.709467 3.118296 33 H 6.803124 3.489875 4.763442 4.164126 2.137324 34 H 4.155364 4.775606 5.736683 0.973681 3.115684 35 H 2.840156 2.258871 6.215956 3.351963 4.126019 36 H 2.453381 7.187465 10.614209 6.052247 6.790061 37 H 4.428956 8.670676 11.367369 6.587810 7.206761 38 H 6.778190 10.749941 12.685389 7.987576 8.689639 39 H 7.116367 9.699410 9.771980 5.778094 7.315233 40 H 4.911481 7.319268 7.985857 3.600270 5.480309 41 H 6.564660 4.511360 2.593066 2.236699 3.702384 42 H 8.854147 4.505720 2.586261 5.975896 6.082610 43 H 7.323767 2.552223 4.506324 5.753579 5.442479 44 H 4.157448 2.306857 6.090335 3.354829 2.077635 45 H 3.481540 3.826077 6.745247 2.735471 2.035658 46 H 4.211240 4.651129 5.515738 2.569171 5.112925 47 H 3.483142 4.396270 6.601564 3.912434 5.936554 48 H 4.615689 3.492165 4.898588 3.310897 5.229900 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340974 6.321079 0.000000 9 N 8.993367 11.022532 7.623164 0.000000 10 C 1.320534 1.357554 5.615775 9.703054 0.000000 11 C 2.204907 1.317447 5.583175 11.158010 2.082319 12 C 2.418119 3.593579 3.333807 9.964117 3.456344 13 C 3.285354 4.348533 2.954350 9.976372 4.247280 14 C 4.581782 5.849143 2.474960 10.037634 5.682176 15 C 5.693226 6.839979 3.174233 10.358643 6.702319 16 C 4.650554 6.370753 1.302454 8.884076 5.912374 17 C 5.929134 7.971782 2.304217 7.761587 7.247798 18 C 5.119868 7.256088 1.376534 6.859501 6.414707 19 C 8.059147 10.156071 6.478414 1.161681 8.859328 20 C 5.474016 7.709532 2.456996 5.391653 6.673799 21 C 6.385332 8.648259 3.727500 4.830137 7.546641 22 C 7.093692 9.339006 4.870018 3.507961 8.134726 23 C 7.006608 9.183049 5.080939 2.591391 7.935574 24 C 6.179754 8.297633 4.239225 3.512032 7.101515 25 C 5.359550 7.519746 2.858683 4.834257 6.427852 26 C 4.036596 4.305330 4.417442 11.320642 4.632377 27 C 4.396476 4.328311 5.191084 11.506974 4.711998 28 C 5.485413 4.904464 6.542971 12.825858 5.567714 29 C 6.184092 5.422018 7.205738 13.902194 6.274242 30 C 5.934286 5.399224 6.674565 13.757661 6.213899 31 C 4.929901 4.865911 5.341774 12.530855 5.446257 32 H 2.098708 2.148565 6.224052 9.357368 1.081329 33 H 3.232982 2.146806 6.088819 12.119072 3.143457 34 H 3.106972 4.826376 1.961980 8.135986 4.195069 35 H 5.080115 6.129899 3.319112 10.934102 6.133260 36 H 6.794941 8.868353 3.346608 7.716500 8.101887 37 H 6.768196 9.004312 4.069451 5.634614 7.966482 38 H 7.929021 10.162309 5.831142 3.484741 8.942225 39 H 6.436012 8.413710 4.879559 3.492866 7.220083 40 H 4.950953 6.986190 2.505168 5.651429 5.987568 41 H 4.163712 4.335522 4.943190 10.708619 4.467787 42 H 7.129587 6.142041 8.281614 14.906496 7.097004 43 H 6.733360 6.106734 7.428080 14.660778 7.000911 44 H 3.250872 3.984207 4.059826 10.900737 4.122415 45 H 2.487649 4.185904 2.716038 9.138229 3.728522 46 H 5.559399 6.814907 2.986338 9.628147 6.538430 47 H 6.593645 7.846284 3.479777 10.549818 7.670590 48 H 6.047750 6.848046 4.177165 11.314934 6.911514 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.324581 1.551597 0.000000 14 C 4.762069 2.547590 1.562546 0.000000 15 C 5.821621 3.911752 2.549800 1.531560 0.000000 16 C 5.411933 2.954060 2.511775 1.501192 2.480225 17 C 7.171050 4.752194 4.800057 3.910675 4.681095 18 C 6.593335 4.336872 4.250182 3.666152 4.352808 19 C 10.202837 8.888166 8.893351 8.907456 9.259005 20 C 7.271355 5.300900 5.255691 4.925318 5.481096 21 C 8.272340 6.345562 6.502009 6.139208 6.773120 22 C 9.127277 7.416863 7.563715 7.334294 7.885278 23 C 9.096457 7.600758 7.594325 7.530719 7.930767 24 C 8.191824 6.751619 6.558832 6.582101 6.864925 25 C 7.234160 5.558573 5.305987 5.221486 5.556759 26 C 3.230185 2.504409 1.521251 2.531929 2.999774 27 C 3.569443 3.558446 2.528499 3.625209 3.677390 28 C 4.230535 4.694241 3.802971 4.775335 4.685290 29 C 4.586173 5.051950 4.343667 5.125011 5.128708 30 C 4.321010 4.372172 3.842958 4.418887 4.665585 31 C 3.655485 3.097710 2.557480 3.116084 3.629426 32 H 3.125898 4.441735 5.175487 6.581371 7.545553 33 H 1.081482 2.862237 3.513127 4.834737 5.836067 34 H 4.224126 2.612095 1.920597 2.522155 3.114225 35 H 4.919218 2.756638 2.168317 1.093925 2.157348 36 H 8.097551 5.711100 5.859879 4.948275 5.682664 37 H 8.542739 6.506197 6.797158 6.307360 7.053602 38 H 9.975645 8.282284 8.528568 8.268700 8.867407 39 H 8.417592 7.205648 6.898363 7.057239 7.205220 40 H 6.667184 5.065703 4.582048 4.589947 4.777638 41 H 3.818497 3.793127 2.718164 3.868260 3.826112 42 H 5.414361 6.097519 5.427266 6.178239 6.098916 43 H 5.003281 5.053300 4.690710 5.090458 5.379706 44 H 2.758368 1.091998 2.186475 2.829797 4.238498 45 H 3.312806 1.091707 2.178374 2.733815 4.167866 46 H 5.954874 4.192825 2.758020 2.160457 1.092079 47 H 6.793762 4.714309 3.506107 2.173478 1.093148 48 H 5.798516 4.234321 2.812080 2.169766 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431635 0.000000 18 C 2.227060 1.371084 0.000000 19 C 7.731672 6.613843 5.697840 0.000000 20 C 3.591263 2.536242 1.467993 4.229983 0.000000 21 C 4.719334 3.032389 2.501764 3.717448 1.401131 22 C 5.972997 4.409448 3.771987 2.451859 2.422367 23 C 6.318622 5.208982 4.268148 1.429712 2.800275 24 C 5.530921 4.941833 3.759067 2.453571 2.421993 25 C 4.147826 3.761049 2.481835 3.719792 1.400701 26 C 3.852806 6.226917 5.739598 10.265897 6.742953 27 C 4.873285 7.233906 6.554341 10.517487 7.367892 28 C 6.129270 8.526868 7.908928 11.857031 8.750609 29 C 6.570042 8.971581 8.541888 12.893638 9.534178 30 C 5.856062 8.187021 7.939933 12.698249 9.067065 31 C 4.508427 6.820117 6.580731 11.450656 7.731544 32 H 6.688340 7.830284 6.908363 8.609452 6.949294 33 H 5.700581 7.607719 7.159513 11.135476 7.986589 34 H 2.483631 4.219960 3.197936 7.076843 3.786540 35 H 2.118842 4.259074 4.327731 9.790435 5.694048 36 H 3.491330 1.080410 2.212002 6.608847 2.937748 37 H 4.827941 2.745151 2.728080 4.583883 2.160436 38 H 6.864512 5.076608 4.648540 2.669490 3.407051 39 H 6.172360 5.881468 4.629470 2.673092 3.406296 40 H 3.761151 4.026010 2.677754 4.596304 2.148628 41 H 4.897274 7.141868 6.286061 9.762377 6.913291 42 H 7.636826 10.040807 9.621056 13.913857 10.607318 43 H 6.494988 8.736950 8.632577 13.583295 9.834350 44 H 3.382101 5.117591 4.973185 9.809822 6.076301 45 H 2.537388 3.880364 3.478084 8.047416 4.407994 46 H 2.758985 4.802985 4.190962 8.565587 5.084139 47 H 2.698375 4.505253 4.412793 9.441899 5.596117 48 H 3.433141 5.713488 5.405738 10.231511 6.524708 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410878 1.401181 0.000000 24 C 2.785722 2.423100 1.400176 0.000000 25 C 2.412434 2.786964 2.411587 1.385470 0.000000 26 C 8.012641 9.050702 9.006055 7.897770 6.689901 27 C 8.695236 9.599949 9.356626 8.136486 7.055008 28 C 10.079049 10.984810 10.719893 9.480540 8.422966 29 C 10.824677 11.830428 11.693730 10.510614 9.371527 30 C 10.292310 11.397825 11.423700 10.334761 9.106962 31 C 8.933786 10.062881 10.147801 9.108624 7.848849 32 H 7.726453 8.140462 7.832589 7.055703 6.582585 33 H 9.019333 9.958300 9.980378 9.054502 8.016828 34 H 5.113342 5.994130 5.829362 4.705907 3.525541 35 H 6.797089 8.064159 8.390536 7.529039 6.155327 36 H 2.933271 4.254310 5.276105 5.284492 4.287103 37 H 1.085477 2.134144 3.389807 3.870902 3.400426 38 H 2.148722 1.084827 2.155051 3.404415 3.871738 39 H 3.870549 3.404783 2.154417 1.084847 2.148791 40 H 3.393084 3.871266 3.396393 2.145414 1.084335 41 H 8.258668 9.048307 8.672629 7.400015 6.420476 42 H 11.903677 12.898430 12.733841 11.531318 10.414175 43 H 11.011577 12.169558 12.280119 11.238627 9.978233 44 H 7.040224 8.188937 8.494813 7.714699 6.486228 45 H 5.352190 6.446470 6.739378 6.015269 4.828160 46 H 6.441303 7.424579 7.300432 6.139730 4.911868 47 H 6.796954 7.949404 8.099261 7.128095 5.817989 48 H 7.831951 8.930484 8.926185 7.808726 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393972 0.000000 28 C 2.407479 1.386402 0.000000 29 C 2.822840 2.428168 1.386443 0.000000 30 C 2.442106 2.787225 2.384882 1.390761 0.000000 31 C 1.395189 2.381252 2.725467 2.394182 1.384442 32 H 5.611175 5.560117 6.390713 7.185744 7.225770 33 H 3.025411 3.438833 3.827269 3.878892 3.505805 34 H 3.193736 3.607714 4.993596 5.873772 5.631562 35 H 2.748968 4.031463 4.988184 5.038059 4.081643 36 H 7.280659 8.309370 9.596996 10.010487 9.180847 37 H 8.314903 9.137477 10.506006 11.136371 10.479787 38 H 10.029724 10.623300 12.008936 12.824333 12.346058 39 H 8.121729 8.175770 9.467965 10.592364 10.558372 40 H 5.868484 6.119210 7.467320 8.466250 8.293113 41 H 2.144733 1.082706 2.149713 3.405268 3.869829 42 H 3.906594 3.402538 2.144763 1.084041 2.166078 43 H 3.408505 3.871014 3.383731 2.166643 1.084404 44 H 2.715345 3.948757 4.877123 4.928638 4.004504 45 H 3.453036 4.474026 5.692955 6.109533 5.407976 46 H 3.322239 3.670118 4.771258 5.480213 5.254136 47 H 4.008756 4.737821 5.665802 5.992537 5.434350 48 H 2.662382 3.192079 3.949812 4.272446 3.887348 31 32 33 34 35 31 C 0.000000 32 H 6.490707 0.000000 33 H 3.052331 4.158300 0.000000 34 H 4.430708 4.822284 4.808083 0.000000 35 H 2.807464 7.106734 4.793380 3.519008 0.000000 36 H 7.816834 8.631888 8.543894 5.258414 5.204858 37 H 9.100183 8.215359 9.227705 5.649284 6.812173 38 H 10.996816 8.904251 10.812709 7.019781 8.936638 39 H 9.407928 7.081343 9.301224 4.984543 8.066285 40 H 7.091812 6.215393 7.405765 2.731350 5.606511 41 H 3.368348 5.172735 3.973060 3.164621 4.516609 42 H 3.389499 7.965460 4.643319 6.927123 6.047155 43 H 2.133470 8.032159 4.069614 6.551282 4.550145 44 H 2.775187 5.156285 2.734526 3.611920 2.594770 45 H 4.087975 4.572736 3.812829 2.518235 3.038798 46 H 4.258885 7.272917 6.122242 2.676386 3.059561 47 H 4.440045 8.507114 6.783128 3.933861 2.523631 48 H 3.086954 7.800603 5.644988 3.769888 2.476807 36 37 38 39 40 36 H 0.000000 37 H 2.313663 0.000000 38 H 4.718798 2.461853 0.000000 39 H 6.299321 4.955673 4.297983 0.000000 40 H 4.754557 4.294937 4.956054 2.478379 0.000000 41 H 8.218220 8.812510 10.093464 7.335989 5.439527 42 H 11.075745 12.220312 13.896842 11.572423 9.489764 43 H 9.680633 11.114271 13.085610 11.515876 9.207528 44 H 6.009831 7.058620 8.999920 8.225980 6.039467 45 H 4.786983 5.462700 7.270642 6.585695 4.512058 46 H 5.816175 6.879731 8.452528 6.364836 4.026441 47 H 5.399140 6.987060 8.883154 7.543850 5.152060 48 H 6.713366 8.115247 9.923428 8.071538 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953657 2.529250 0.000000 44 H 4.433271 5.925593 4.483982 0.000000 45 H 4.548264 7.165864 6.054892 1.776256 0.000000 46 H 3.505875 6.443082 6.090452 4.754875 4.373822 47 H 4.904145 6.914486 6.016738 4.936792 4.823134 48 H 3.546374 5.176243 4.590426 4.427798 4.729043 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340531 0.0735359 0.0657708 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5033946744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4659794345 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000025 0.000002 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001892 -0.000001856 -0.000000268 2 9 0.000000395 -0.000000573 0.000000908 3 9 0.000001036 0.000000883 0.000000126 4 8 0.000000160 0.000000615 -0.000000219 5 7 -0.000001488 0.000001501 0.000002235 6 7 0.000001090 -0.000000036 0.000001204 7 7 -0.000002838 0.000000700 0.000000875 8 7 0.000000964 0.000000387 -0.000000895 9 7 -0.000000801 0.000001029 -0.000000147 10 6 0.000000076 -0.000000373 0.000001943 11 6 0.000000624 0.000000226 -0.000002437 12 6 -0.000000969 0.000002282 0.000000438 13 6 -0.000000218 0.000000462 -0.000000261 14 6 0.000000288 -0.000000154 0.000001581 15 6 0.000000993 -0.000000778 -0.000000997 16 6 -0.000003048 0.000000915 -0.000004183 17 6 0.000003603 -0.000000134 -0.000001470 18 6 -0.000004833 -0.000001538 0.000001860 19 6 -0.000001676 0.000000168 -0.000000437 20 6 0.000000220 0.000000665 -0.000000494 21 6 -0.000000207 -0.000000429 -0.000001134 22 6 0.000001118 -0.000001249 0.000000120 23 6 0.000000035 0.000000495 0.000000492 24 6 -0.000000121 0.000000568 0.000000996 25 6 -0.000000417 -0.000000420 0.000000662 26 6 0.000000033 -0.000000375 -0.000002702 27 6 -0.000000603 0.000001410 0.000002314 28 6 0.000001617 -0.000000938 0.000001549 29 6 0.000001287 0.000000179 -0.000001720 30 6 -0.000000883 0.000001360 0.000000558 31 6 0.000002262 -0.000002196 0.000002583 32 1 -0.000001784 0.000000482 0.000000232 33 1 -0.000000846 0.000000148 0.000001109 34 1 -0.000001200 0.000000722 0.000000173 35 1 0.000000972 -0.000001701 0.000000270 36 1 0.000000280 -0.000000590 -0.000001819 37 1 -0.000000370 -0.000001012 -0.000000095 38 1 -0.000000415 -0.000000480 -0.000000226 39 1 0.000000810 -0.000000021 0.000000279 40 1 0.000000617 -0.000000073 -0.000000248 41 1 -0.000000723 0.000001399 -0.000000764 42 1 0.000000915 0.000000618 -0.000000432 43 1 -0.000000167 0.000000021 -0.000000111 44 1 0.000001048 -0.000001532 0.000000634 45 1 -0.000000017 0.000001207 -0.000001487 46 1 0.000000691 -0.000000120 -0.000000452 47 1 0.000000056 -0.000001716 -0.000000935 48 1 0.000000539 -0.000000151 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004833 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004266 RMS 0.000000885 Search for a local minimum. Step number 236 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 4.75D-10 DEPred=-1.13D-11 R=-4.21D+01 Trust test=-4.21D+01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00202 0.00244 0.00345 0.00383 0.00465 Eigenvalues --- 0.00682 0.00852 0.00991 0.01378 0.01514 Eigenvalues --- 0.01636 0.01695 0.01836 0.01928 0.01963 Eigenvalues --- 0.02004 0.02058 0.02108 0.02123 0.02147 Eigenvalues --- 0.02181 0.02196 0.02211 0.02234 0.02248 Eigenvalues --- 0.02307 0.02377 0.02446 0.02554 0.02652 Eigenvalues --- 0.02871 0.03518 0.03665 0.04448 0.04693 Eigenvalues --- 0.04794 0.04937 0.05070 0.05263 0.05491 Eigenvalues --- 0.05507 0.05632 0.05891 0.06441 0.07004 Eigenvalues --- 0.07201 0.08016 0.08372 0.09083 0.10903 Eigenvalues --- 0.11646 0.12469 0.12701 0.13470 0.13924 Eigenvalues --- 0.14277 0.14513 0.14776 0.14838 0.15260 Eigenvalues --- 0.15342 0.15767 0.15843 0.15945 0.16084 Eigenvalues --- 0.17234 0.18396 0.18742 0.19106 0.19275 Eigenvalues --- 0.20789 0.20855 0.21111 0.21873 0.22074 Eigenvalues --- 0.22216 0.22466 0.22704 0.23056 0.23579 Eigenvalues --- 0.24055 0.24818 0.24927 0.25998 0.26382 Eigenvalues --- 0.27177 0.27836 0.28397 0.29482 0.29897 Eigenvalues --- 0.30803 0.32234 0.32910 0.33387 0.33598 Eigenvalues --- 0.34011 0.34446 0.34625 0.34913 0.35065 Eigenvalues --- 0.35188 0.35467 0.35607 0.35842 0.35867 Eigenvalues --- 0.35955 0.36369 0.36756 0.37174 0.37298 Eigenvalues --- 0.37435 0.37993 0.39328 0.39549 0.41442 Eigenvalues --- 0.42120 0.43101 0.43418 0.44130 0.44931 Eigenvalues --- 0.45685 0.46054 0.46495 0.47023 0.47328 Eigenvalues --- 0.48113 0.48780 0.49345 0.49879 0.50126 Eigenvalues --- 0.51132 0.52412 0.52848 0.55516 0.55562 Eigenvalues --- 0.58979 0.63114 1.24351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.03700722D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01549793D-03 Quartic linear search produced a step of -0.97888. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00001 -0.00000 -0.00001 3.28327 R2 3.24201 -0.00000 -0.00000 0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56540 0.00000 0.00000 -0.00000 0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 -0.00000 2.04370 R18 2.93209 0.00000 0.00001 0.00000 0.00001 2.93210 R19 2.06358 -0.00000 -0.00001 0.00000 -0.00001 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95278 0.00000 0.00001 -0.00000 0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00001 -0.00000 0.00000 2.89423 R24 2.83684 -0.00000 -0.00001 -0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00001 -0.00000 -0.00001 2.59096 R30 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 0.00000 2.77411 R32 2.70176 -0.00000 -0.00001 -0.00000 -0.00001 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00000 -0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00001 -0.00000 -0.00001 2.63422 R44 2.63653 -0.00000 -0.00001 -0.00000 -0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00001 -0.00000 0.00001 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 0.00000 -0.00001 1.86337 A3 1.91553 0.00000 0.00000 -0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26391 -0.00000 -0.00001 -0.00000 -0.00001 2.26390 A6 1.78351 -0.00000 -0.00000 0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95210 -0.00000 -0.00000 0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 0.00000 1.91235 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 -0.00000 0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 0.00000 -0.00000 1.89999 A21 1.92010 -0.00000 -0.00001 -0.00000 -0.00001 1.92009 A22 1.92682 -0.00000 -0.00001 0.00000 -0.00001 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 0.00000 1.86848 A24 1.91609 0.00000 0.00001 0.00000 0.00001 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92635 -0.00000 -0.00000 -0.00000 -0.00000 1.92634 A27 1.93709 0.00000 0.00000 -0.00000 0.00000 1.93710 A28 1.92198 -0.00000 -0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 0.00000 0.00001 -0.00000 0.00000 1.88710 A30 1.91513 -0.00000 -0.00000 0.00000 -0.00000 1.91513 A31 1.90901 -0.00000 -0.00000 0.00000 -0.00000 1.90901 A32 1.89275 0.00000 -0.00000 0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93200 0.00000 0.00001 0.00000 0.00001 1.93201 A35 1.92708 -0.00000 -0.00001 0.00000 -0.00001 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14002 0.00000 0.00001 0.00000 0.00001 2.14003 A41 2.16074 -0.00000 -0.00001 -0.00000 -0.00001 2.16074 A42 1.92787 0.00000 0.00000 -0.00000 0.00000 1.92787 A43 2.11160 -0.00000 -0.00001 0.00000 -0.00001 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 0.00000 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 -0.00000 0.00000 2.08478 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 -0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00001 -0.00000 0.00001 2.09056 A50 2.07455 -0.00000 -0.00000 0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A52 2.09635 0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00001 0.00000 -0.00000 2.07785 A54 2.09212 -0.00000 -0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 -0.00000 2.08835 A57 2.09467 -0.00000 -0.00001 -0.00000 -0.00001 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09316 -0.00000 -0.00000 0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 -0.00000 0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 0.00000 -0.00000 2.09638 A66 2.09858 0.00000 0.00000 -0.00000 0.00000 2.09859 A67 2.13780 -0.00000 -0.00001 -0.00000 -0.00001 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 -0.00000 0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 -0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 -0.00000 0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08445 -0.00000 -0.00001 -0.00000 -0.00001 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13964 -0.00000 -0.00000 -0.00000 -0.00001 3.13963 A85 3.14458 -0.00000 -0.00001 0.00000 -0.00001 3.14457 D1 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D2 3.13025 0.00000 0.00002 0.00000 0.00002 3.13027 D3 0.00786 -0.00000 -0.00001 0.00000 -0.00001 0.00785 D4 -3.10852 -0.00000 -0.00000 0.00000 -0.00000 -3.10852 D5 1.17167 0.00000 0.00003 0.00000 0.00003 1.17170 D6 -0.94572 -0.00000 0.00002 0.00000 0.00002 -0.94569 D7 -3.04308 -0.00000 0.00003 0.00000 0.00003 -3.04305 D8 0.00974 0.00000 0.00001 0.00000 0.00001 0.00975 D9 3.06969 -0.00000 -0.00004 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0.00000 3.13955 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 0.00000 0.00000 -0.00000 0.00000 -3.10974 D102 0.01953 0.00000 0.00001 -0.00000 0.00001 0.01954 D103 -0.00143 -0.00000 -0.00001 0.00000 -0.00001 -0.00144 D104 3.12784 -0.00000 -0.00000 0.00000 -0.00000 3.12784 D105 -0.02519 0.00000 -0.00001 0.00000 -0.00001 -0.02519 D106 3.10743 -0.00000 -0.00001 0.00000 -0.00001 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D110 0.00205 0.00000 0.00001 -0.00000 0.00001 0.00206 D111 0.01285 -0.00000 -0.00000 0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 -0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 -0.00000 0.00000 -0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 -0.00000 0.00000 -0.00000 3.13833 D117 -0.00045 -0.00000 -0.00001 0.00000 -0.00001 -0.00046 D118 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 -0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00001 -0.00000 0.00001 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D124 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.575387D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932664 6.655193 2 9 0 -2.048456 10.786321 2.831781 3 9 0 2.369588 9.510062 -0.033302 4 8 0 1.063262 8.401869 4.432474 5 7 0 1.116154 11.122837 5.115052 6 7 0 2.082056 10.826800 6.007285 7 7 0 2.796591 12.409265 4.554803 8 7 0 -0.504008 7.371628 6.474172 9 7 0 3.790333 4.335389 11.992557 10 6 0 3.063904 11.625428 5.630488 11 6 0 1.562592 12.059150 4.254260 12 6 0 -0.124549 10.393507 5.118204 13 6 0 -0.076255 9.167880 4.167953 14 6 0 -1.366544 8.305735 4.350766 15 6 0 -1.345542 7.084252 3.427066 16 6 0 -1.491307 7.859258 5.778579 17 6 0 -2.204450 7.262032 8.025261 18 6 0 -0.879868 7.033830 7.754591 19 6 0 3.001853 4.797989 11.275756 20 6 0 0.115778 6.469314 8.673839 21 6 0 -0.119560 6.404970 10.053564 22 6 0 0.820883 5.856423 10.908801 23 6 0 2.028329 5.364742 10.395353 24 6 0 2.278103 5.434427 9.019400 25 6 0 1.328990 5.981819 8.171418 26 6 0 0.036606 9.654008 2.730893 27 6 0 1.163763 9.344267 1.971469 28 6 0 1.277958 9.821955 0.674980 29 6 0 0.301313 10.612543 0.089007 30 6 0 -0.827806 10.929819 0.836436 31 6 0 -0.939404 10.449644 2.130136 32 1 0 4.007937 11.647181 6.157363 33 1 0 0.960226 12.445484 3.443394 34 1 0 0.944309 8.018631 5.319623 35 1 0 -2.230677 8.930537 4.106709 36 1 0 -2.751810 7.052572 8.932899 37 1 0 -1.038874 6.806157 10.468499 38 1 0 0.634317 5.812753 11.976572 39 1 0 3.215024 5.056856 8.623781 40 1 0 1.516967 6.032218 7.104690 41 1 0 1.949473 8.739799 2.406815 42 1 0 0.429797 10.968728 -0.926754 43 1 0 -1.624430 11.544369 0.431897 44 1 0 -0.941875 11.060915 4.837143 45 1 0 -0.279917 10.058418 6.145529 46 1 0 -0.449785 6.490514 3.621306 47 1 0 -2.227580 6.459933 3.592032 48 1 0 -1.333188 7.398118 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646095 4.234455 4.783068 0.000000 5 N 5.422760 3.916801 5.538744 2.805775 0.000000 6 N 5.875146 5.210239 6.189117 3.065658 1.347844 7 N 7.611270 5.392331 5.444118 4.367908 2.189211 8 N 2.554530 5.226133 7.428168 2.772411 4.306240 9 N 9.348536 12.634311 13.168791 9.007111 10.026005 10 C 7.164583 5.888386 6.085669 3.978585 2.076536 11 C 6.596565 4.084508 5.052948 3.695510 1.347943 12 C 4.077562 3.013877 5.791305 2.418210 1.439193 13 C 4.024874 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720683 3.814940 5.626802 2.923918 5.021894 16 C 1.737434 4.190672 7.170051 2.938069 4.229666 17 C 1.715597 6.278311 9.534984 4.988516 5.865284 18 C 2.543125 6.299273 8.794428 4.084574 5.260347 19 C 8.189818 11.518093 12.267770 7.973494 9.028502 20 C 3.982412 7.579584 9.494215 4.756225 5.943147 21 C 4.703172 8.664354 10.843539 6.081393 6.940761 22 C 6.076482 9.888137 11.639467 6.962820 7.835166 23 C 6.764797 10.159789 11.227510 6.761023 7.865704 24 C 6.291200 9.254649 9.928273 5.596557 6.996576 25 C 4.975422 7.937387 8.991595 4.461722 5.984709 26 C 5.246044 2.374825 3.619987 2.348882 3.001182 27 C 6.417179 3.624639 2.345338 2.637188 3.612158 28 C 7.585795 4.080052 1.338132 4.022623 4.629548 29 C 7.818347 3.615856 2.346953 4.932884 5.117176 30 C 6.893051 2.343497 3.604925 4.785202 4.703487 31 C 5.569072 1.354863 4.063583 3.674889 3.686221 32 H 7.937933 6.962792 6.750985 4.709395 3.118294 33 H 6.803102 3.489851 4.763446 4.164098 2.137322 34 H 4.155316 4.775574 5.736689 0.973682 3.115682 35 H 2.840151 2.258889 6.215946 3.351961 4.126041 36 H 2.453374 7.187436 10.614177 6.052207 6.790005 37 H 4.428950 8.670665 11.367346 6.587782 7.206752 38 H 6.778183 10.749923 12.685359 7.987548 8.689627 39 H 7.116374 9.699394 9.771944 5.778084 7.315228 40 H 4.911492 7.319255 7.985819 3.600255 5.480302 41 H 6.564638 4.511350 2.593063 2.236707 3.702409 42 H 8.854138 4.505729 2.586262 5.975898 6.082619 43 H 7.323761 2.552230 4.506329 5.753573 5.442465 44 H 4.157447 2.306816 6.090335 3.354826 2.077632 45 H 3.481507 3.826029 6.745259 2.735478 2.035653 46 H 4.211276 4.651135 5.515678 2.569160 5.112911 47 H 3.483180 4.396327 6.601537 3.912428 5.936566 48 H 4.615697 3.492194 4.898574 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340959 6.321054 0.000000 9 N 8.993337 11.022486 7.623168 0.000000 10 C 1.320533 1.357555 5.615747 9.703004 0.000000 11 C 2.204910 1.317445 5.583163 11.157982 2.082320 12 C 2.418122 3.593573 3.333825 9.964127 3.456342 13 C 3.285340 4.348503 2.954342 9.976367 4.247252 14 C 4.581775 5.849127 2.474950 10.037629 5.682157 15 C 5.693209 6.839944 3.174212 10.358624 6.702281 16 C 4.650541 6.370735 1.302456 8.884081 5.912353 17 C 5.929075 7.971732 2.304212 7.761578 7.247739 18 C 5.119833 7.256053 1.376535 6.859498 6.414665 19 C 8.059118 10.156026 6.478417 1.161681 8.859279 20 C 5.473979 7.709490 2.456998 5.391649 6.673750 21 C 6.385301 8.648230 3.727503 4.830126 7.546604 22 C 7.093663 9.338975 4.870022 3.507948 8.134688 23 C 7.006576 9.183004 5.080943 2.591387 7.935524 24 C 6.179722 8.297580 4.239231 3.512034 7.101458 25 C 5.359517 7.519696 2.858688 4.834257 6.427797 26 C 4.036589 4.305300 4.417426 11.320627 4.632351 27 C 4.396473 4.328274 5.191060 11.506952 4.711969 28 C 5.485414 4.904432 6.542945 12.825833 5.567691 29 C 6.184089 5.421988 7.205720 13.902173 6.274221 30 C 5.934272 5.399191 6.674552 13.757644 6.213873 31 C 4.929883 4.865879 5.341760 12.530837 5.446228 32 H 2.098706 2.148565 6.224016 9.357304 1.081327 33 H 3.232983 2.146807 6.088810 12.119049 3.143459 34 H 3.106954 4.826342 1.961942 8.135980 4.195034 35 H 5.080125 6.129907 3.319106 10.934100 6.133264 36 H 6.794871 8.868295 3.346603 7.716490 8.101818 37 H 6.768176 9.004300 4.069458 5.634597 7.966462 38 H 7.928997 10.162286 5.831147 3.484723 8.942195 39 H 6.435986 8.413655 4.879568 3.492871 7.220026 40 H 4.950923 6.986136 2.505177 5.651430 5.987510 41 H 4.163716 4.335486 4.943163 10.708597 4.467760 42 H 7.129586 6.142013 8.281595 14.906474 7.096985 43 H 6.733342 6.106704 7.428069 14.660761 7.000885 44 H 3.250877 3.984206 4.059856 10.900754 4.122419 45 H 2.487657 4.185904 2.716076 9.138257 3.728528 46 H 5.559360 6.814836 2.986326 9.628136 6.538361 47 H 6.593628 7.846258 3.479744 10.549777 7.670556 48 H 6.047747 6.848023 4.177148 11.314925 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511768 1.501186 2.480221 17 C 7.171011 4.752168 4.800031 3.910668 4.681104 18 C 6.593312 4.336873 4.250168 3.666145 4.352800 19 C 10.202811 8.888175 8.893343 8.907450 9.258984 20 C 7.271328 5.300904 5.255677 4.925310 5.481079 21 C 8.272322 6.345568 6.501997 6.139201 6.773104 22 C 9.127260 7.416871 7.563705 7.334289 7.885260 23 C 9.096430 7.600767 7.594316 7.530713 7.930747 24 C 8.191794 6.751632 6.558827 6.582098 6.864906 25 C 7.234131 5.558586 5.305980 5.221482 5.556740 26 C 3.230168 2.504412 1.521249 2.531927 2.999773 27 C 3.569424 3.558454 2.528498 3.625197 3.677370 28 C 4.230521 4.694246 3.802969 4.775324 4.685270 29 C 4.586156 5.051946 4.343663 5.125007 5.128704 30 C 4.320985 4.372155 3.842951 4.418888 4.665598 31 C 3.655461 3.097691 2.557468 3.116085 3.629441 32 H 3.125897 4.441733 5.175452 6.581344 7.545501 33 H 1.081481 2.862226 3.513113 4.834739 5.836064 34 H 4.224106 2.612099 1.920590 2.522132 3.114202 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097503 5.711063 5.859849 4.948265 5.682675 37 H 8.542735 6.506206 6.797150 6.307358 7.053592 38 H 9.975633 8.282293 8.528558 8.268695 8.867390 39 H 8.417563 7.205668 6.898364 7.057240 7.205203 40 H 6.667154 5.065722 4.582047 4.589947 4.777620 41 H 3.818484 3.793145 2.718168 3.868246 3.826078 42 H 5.414347 6.097516 5.427263 6.178235 6.098912 43 H 5.003256 5.053277 4.690700 5.090461 5.379727 44 H 2.758366 1.091994 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954830 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941835 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852795 6.226894 5.739581 10.265880 6.742933 27 C 4.873267 7.233876 6.554315 10.517461 7.367862 28 C 6.129252 8.526841 7.908903 11.857002 8.750578 29 C 6.570030 8.971561 8.541870 12.893615 9.534154 30 C 5.856053 8.187003 7.939919 12.698230 9.067047 31 C 4.508418 6.820096 6.580716 11.450636 7.731525 32 H 6.688312 7.830219 6.908312 8.609389 6.949234 33 H 5.700576 7.607684 7.159494 11.135453 7.986567 34 H 2.483599 4.219905 3.197893 7.076831 3.786503 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827946 2.745141 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881473 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762350 6.913257 42 H 7.636814 10.040788 9.621039 13.913832 10.607295 43 H 6.494981 8.736934 8.632565 13.583277 9.834333 44 H 3.382127 5.117588 4.973204 9.809841 6.076320 45 H 2.537405 3.880335 3.478097 8.047445 4.408015 46 H 2.758995 4.803011 4.190967 8.565573 5.084131 47 H 2.698369 4.505266 4.412775 9.441856 5.596086 48 H 3.433132 5.713488 5.405729 10.231498 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050686 9.006037 7.897752 6.689883 27 C 8.695209 9.599923 9.356598 8.136458 7.054979 28 C 10.079022 10.984783 10.719863 9.480509 8.422935 29 C 10.824657 11.830408 11.693706 10.510590 9.371504 30 C 10.292295 11.397810 11.423681 10.334743 9.106945 31 C 8.933770 10.062865 10.147782 9.108607 7.848832 32 H 7.726409 8.140414 7.832525 7.055629 6.582515 33 H 9.019318 9.958285 9.980355 9.054478 8.016805 34 H 5.113308 5.994104 5.829345 4.705897 3.525523 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254303 5.276103 5.284496 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258638 9.048278 8.672599 7.399985 6.420444 42 H 11.903658 12.898409 12.733816 11.531292 10.414151 43 H 11.011564 12.169544 12.280102 11.238611 9.978218 44 H 7.040247 8.188961 8.494833 7.714720 6.486250 45 H 5.352209 6.446494 6.739407 6.015306 4.828196 46 H 6.441297 7.424570 7.300419 6.139716 4.911855 47 H 6.796924 7.949369 8.099221 7.128055 5.817951 48 H 7.831936 8.930470 8.926171 7.808715 6.529234 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560076 6.390678 7.185714 7.225738 33 H 3.025404 3.438827 3.827268 3.878885 3.505785 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031457 4.988177 5.038060 4.081650 36 H 7.280632 8.309337 9.596965 10.010463 9.180825 37 H 8.314893 9.137458 10.505987 11.136360 10.479779 38 H 10.029709 10.623276 12.008911 12.824315 12.346044 39 H 8.121716 8.175746 9.467937 10.592343 10.558357 40 H 5.868469 6.119182 7.467289 8.466227 8.293098 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670069 4.771209 5.480183 5.254126 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662393 3.192076 3.949806 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822240 4.808068 0.000000 35 H 2.807475 7.106732 4.793401 3.518987 0.000000 36 H 7.816809 8.631814 8.543850 5.258358 5.204848 37 H 9.100175 8.215333 9.227703 5.649250 6.812177 38 H 10.996802 8.904215 10.812699 7.019754 8.936638 39 H 9.407914 7.081264 9.301201 4.984548 8.066288 40 H 7.091798 6.215317 7.405743 2.731344 5.606513 41 H 3.368342 5.172693 3.973060 3.164631 4.516600 42 H 3.389504 7.965431 4.643313 6.927122 6.047156 43 H 2.133472 8.032129 4.069591 6.551268 4.550154 44 H 2.775166 5.156291 2.734512 3.611921 2.594812 45 H 4.087953 4.572745 3.812816 2.518249 3.038810 46 H 4.258876 7.272832 6.122209 2.676363 3.059560 47 H 4.440082 8.507064 6.783142 3.933826 2.523645 48 H 3.086977 7.800567 5.644994 3.769885 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218185 8.812488 10.093437 7.335963 5.439493 42 H 11.075724 12.220302 13.896824 11.572399 9.489740 43 H 9.680613 11.114266 13.085598 11.515863 9.207516 44 H 6.009816 7.058650 8.999946 8.226005 6.039492 45 H 4.786941 5.462718 7.270664 6.585740 4.512103 46 H 5.816205 6.879731 8.452520 6.364821 4.026427 47 H 5.399157 6.987037 8.883119 7.543810 5.152023 48 H 6.713367 8.115236 9.923414 8.071531 5.684149 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505811 6.443052 6.090450 4.754890 4.373842 47 H 4.904110 6.914499 6.016787 4.936838 4.823156 48 H 3.546362 5.176248 4.590451 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085534562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711380745 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000029 0.000001 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000000850 -0.000000620 2 9 -0.000000068 -0.000000342 -0.000000247 3 9 0.000000727 0.000000858 0.000000448 4 8 0.000000214 0.000000215 0.000000123 5 7 -0.000000516 0.000000138 0.000000335 6 7 -0.000000642 0.000000393 0.000000420 7 7 -0.000000603 0.000000624 0.000000774 8 7 0.000000118 -0.000000249 -0.000000194 9 7 -0.000000250 0.000000332 0.000000276 10 6 -0.000000739 0.000000623 0.000000652 11 6 -0.000000614 0.000000317 0.000000549 12 6 -0.000000351 -0.000000058 0.000000065 13 6 0.000000084 0.000000027 -0.000000026 14 6 0.000000261 -0.000000319 -0.000000324 15 6 0.000000689 -0.000000228 -0.000000395 16 6 0.000000094 -0.000000440 -0.000000358 17 6 -0.000000158 -0.000000757 -0.000000545 18 6 -0.000000082 -0.000000428 -0.000000365 19 6 -0.000000123 0.000000133 0.000000277 20 6 -0.000000126 -0.000000274 -0.000000191 21 6 -0.000000350 -0.000000430 -0.000000238 22 6 -0.000000373 -0.000000287 -0.000000089 23 6 -0.000000189 0.000000034 0.000000059 24 6 0.000000070 0.000000176 0.000000113 25 6 0.000000078 0.000000040 -0.000000019 26 6 0.000000251 0.000000115 0.000000033 27 6 0.000000461 0.000000432 0.000000169 28 6 0.000000545 0.000000573 0.000000239 29 6 0.000000516 0.000000352 0.000000155 30 6 0.000000300 0.000000076 -0.000000076 31 6 0.000000144 -0.000000034 -0.000000082 32 1 -0.000000838 0.000000772 0.000000860 33 1 -0.000000541 0.000000303 0.000000364 34 1 0.000000136 0.000000137 0.000000086 35 1 0.000000142 -0.000000456 -0.000000430 36 1 -0.000000287 -0.000000943 -0.000000657 37 1 -0.000000503 -0.000000667 -0.000000365 38 1 -0.000000545 -0.000000407 -0.000000135 39 1 0.000000236 0.000000420 0.000000262 40 1 0.000000274 0.000000153 0.000000027 41 1 0.000000488 0.000000585 0.000000302 42 1 0.000000580 0.000000481 0.000000202 43 1 0.000000198 -0.000000066 -0.000000132 44 1 -0.000000468 -0.000000242 -0.000000049 45 1 -0.000000467 -0.000000193 0.000000007 46 1 0.000000788 -0.000000046 -0.000000281 47 1 0.000000779 -0.000000449 -0.000000599 48 1 0.000000797 -0.000000143 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000943 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000019 Search for a local minimum. Step number 237 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 141 142 143 144 145 146 150 151 152 153 154 155 160 161 163 166 169 170 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 199 200 201 203 204 205 207 209 211 212 214 215 216 217 218 220 224 225 226 229 231 234 236 237 DE= -4.64D-10 DEPred=-4.58D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00028 0.00211 0.00309 0.00383 0.00558 Eigenvalues --- 0.00668 0.00827 0.01072 0.01348 0.01377 Eigenvalues --- 0.01521 0.01689 0.01758 0.01929 0.01951 Eigenvalues --- 0.01958 0.02006 0.02083 0.02109 0.02147 Eigenvalues --- 0.02171 0.02194 0.02199 0.02212 0.02221 Eigenvalues --- 0.02302 0.02311 0.02393 0.02581 0.02651 Eigenvalues --- 0.02875 0.03194 0.03572 0.04369 0.04635 Eigenvalues --- 0.04706 0.04863 0.04981 0.05197 0.05465 Eigenvalues --- 0.05544 0.05622 0.05798 0.06441 0.06829 Eigenvalues --- 0.07118 0.07979 0.08368 0.09044 0.10934 Eigenvalues --- 0.11083 0.12364 0.12457 0.13259 0.13996 Eigenvalues --- 0.14161 0.14308 0.14685 0.14940 0.15246 Eigenvalues --- 0.15402 0.15722 0.15784 0.15888 0.16199 Eigenvalues --- 0.17201 0.17704 0.18788 0.18993 0.19162 Eigenvalues --- 0.20111 0.20519 0.21144 0.21644 0.21897 Eigenvalues --- 0.22178 0.22296 0.22714 0.22966 0.23555 Eigenvalues --- 0.23793 0.24817 0.25143 0.25223 0.26333 Eigenvalues --- 0.27352 0.27480 0.28403 0.28777 0.29452 Eigenvalues --- 0.30726 0.31202 0.32618 0.33159 0.33236 Eigenvalues --- 0.33995 0.34464 0.34708 0.34870 0.35060 Eigenvalues --- 0.35216 0.35393 0.35649 0.35874 0.35994 Eigenvalues --- 0.36101 0.36166 0.36857 0.37067 0.37295 Eigenvalues --- 0.37591 0.37930 0.38891 0.39472 0.42253 Eigenvalues --- 0.42517 0.43097 0.43333 0.44480 0.45009 Eigenvalues --- 0.45758 0.46211 0.46481 0.47242 0.47381 Eigenvalues --- 0.47638 0.48964 0.49566 0.50141 0.50578 Eigenvalues --- 0.51224 0.52700 0.54314 0.55659 0.57995 Eigenvalues --- 0.60169 0.61995 1.24406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-4.99624823D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82498813D-04 Quartic linear search produced a step of -0.00709. 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 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 -0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 -0.00000 0.00000 0.00000 2.06576 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 -0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 -0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 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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=-2.089242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932661 6.655192 2 9 0 -2.048461 10.786323 2.831776 3 9 0 2.369586 9.510065 -0.033303 4 8 0 1.063257 8.401871 4.432469 5 7 0 1.116158 11.122826 5.115057 6 7 0 2.082053 10.826775 6.007292 7 7 0 2.796614 12.409229 4.554812 8 7 0 -0.504009 7.371630 6.474173 9 7 0 3.790344 4.335399 11.992548 10 6 0 3.063913 11.625387 5.630496 11 6 0 1.562610 12.059133 4.254266 12 6 0 -0.124552 10.393508 5.118202 13 6 0 -0.076258 9.167881 4.167951 14 6 0 -1.366547 8.305739 4.350765 15 6 0 -1.345549 7.084255 3.427065 16 6 0 -1.491308 7.859259 5.778579 17 6 0 -2.204453 7.262031 8.025261 18 6 0 -0.879869 7.033833 7.754592 19 6 0 3.001859 4.798002 11.275754 20 6 0 0.115778 6.469322 8.673842 21 6 0 -0.119573 6.404946 10.053563 22 6 0 0.820873 5.856404 10.908799 23 6 0 2.028334 5.364758 10.395354 24 6 0 2.278121 5.434474 9.019405 25 6 0 1.329006 5.981862 8.171424 26 6 0 0.036601 9.654009 2.730890 27 6 0 1.163759 9.344269 1.971467 28 6 0 1.277954 9.821956 0.674978 29 6 0 0.301309 10.612543 0.089005 30 6 0 -0.827811 10.929818 0.836432 31 6 0 -0.939409 10.449643 2.130131 32 1 0 4.007945 11.647126 6.157373 33 1 0 0.960252 12.445474 3.443396 34 1 0 0.944304 8.018634 5.319619 35 1 0 -2.230682 8.930541 4.106709 36 1 0 -2.751814 7.052573 8.932897 37 1 0 -1.038899 6.806103 10.468497 38 1 0 0.634297 5.812709 11.976566 39 1 0 3.215054 5.056931 8.623789 40 1 0 1.516994 6.032285 7.104700 41 1 0 1.949469 8.739802 2.406814 42 1 0 0.429794 10.968729 -0.926756 43 1 0 -1.624435 11.544369 0.431892 44 1 0 -0.941871 11.060924 4.837135 45 1 0 -0.279931 10.058422 6.145525 46 1 0 -0.449788 6.490521 3.621298 47 1 0 -2.227583 6.459934 3.592040 48 1 0 -1.333207 7.398121 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714638 5.418177 0.000000 4 O 4.646097 4.234457 4.783064 0.000000 5 N 5.422760 3.916813 5.538744 2.805766 0.000000 6 N 5.875136 5.210248 6.189118 3.065644 1.347844 7 N 7.611268 5.392349 5.444107 4.367885 2.189210 8 N 2.554531 5.226138 7.428169 2.772413 4.306229 9 N 9.348537 12.634311 13.168781 9.007107 10.025982 10 C 7.164574 5.888398 6.085663 3.978562 2.076535 11 C 6.596570 4.084527 5.052940 3.695494 1.347943 12 C 4.077566 3.013881 5.791303 2.418210 1.439192 13 C 4.024877 2.879983 4.873374 1.398299 2.478039 14 C 2.843208 2.987580 5.884653 2.433078 3.831964 15 C 3.720681 3.814939 5.626804 2.923917 5.021889 16 C 1.737436 4.190677 7.170051 2.938068 4.229658 17 C 1.715597 6.278316 9.534985 4.988519 5.865277 18 C 2.543126 6.299278 8.794429 4.084577 5.260336 19 C 8.189818 11.518094 12.267765 7.973493 9.028480 20 C 3.982413 7.579589 9.494216 4.756228 5.943132 21 C 4.703173 8.664369 10.843548 6.081406 6.940768 22 C 6.076482 9.888148 11.639473 6.962830 7.835166 23 C 6.764798 10.159791 11.227507 6.761023 7.865682 24 C 6.291201 9.254640 9.928259 5.596546 6.996531 25 C 4.975423 7.937378 8.991583 4.461709 5.984663 26 C 5.246047 2.374825 3.619986 2.348881 3.001186 27 C 6.417181 3.624639 2.345338 2.637185 3.612158 28 C 7.585797 4.080052 1.338132 4.022621 4.629551 29 C 7.818350 3.615856 2.346953 4.932882 5.117184 30 C 6.893055 2.343496 3.604925 4.785200 4.703499 31 C 5.569076 1.354863 4.063582 3.674888 3.686233 32 H 7.937919 6.962804 6.750979 4.709370 3.118292 33 H 6.803114 3.489873 4.763432 4.164085 2.137324 34 H 4.155317 4.775574 5.736686 0.973681 3.115668 35 H 2.840153 2.258891 6.215948 3.351962 4.126041 36 H 2.453372 7.187439 10.614177 6.052209 6.789998 37 H 4.428952 8.670691 11.367364 6.587805 7.206780 38 H 6.778184 10.749941 12.685370 7.987564 8.689640 39 H 7.116375 9.699379 9.771922 5.778063 7.315166 40 H 4.911494 7.319237 7.985796 3.600226 5.480233 41 H 6.564639 4.511351 2.593062 2.236704 3.702403 42 H 8.854142 4.505728 2.586262 5.975896 6.082627 43 H 7.323766 2.552229 4.506328 5.753573 5.442479 44 H 4.157464 2.306819 6.090325 3.354826 2.077632 45 H 3.481504 3.826027 6.745261 2.735485 2.035653 46 H 4.211279 4.651131 5.515670 2.569156 5.112901 47 H 3.483171 4.396331 6.601543 3.912425 5.936560 48 H 4.615691 3.492190 4.898585 3.310926 5.229922 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340936 6.321034 0.000000 9 N 8.993303 11.022439 7.623164 0.000000 10 C 1.320532 1.357555 5.615720 9.702954 0.000000 11 C 2.204910 1.317445 5.583152 11.157951 2.082320 12 C 2.418120 3.593571 3.333825 9.964121 3.456339 13 C 3.285333 4.348493 2.954344 9.976363 4.247240 14 C 4.581763 5.849118 2.474953 10.037627 5.682144 15 C 5.693196 6.839932 3.174215 10.358624 6.702264 16 C 4.650523 6.370723 1.302456 8.884078 5.912333 17 C 5.929058 7.971721 2.304212 7.761580 7.247721 18 C 5.119809 7.256032 1.376536 6.859497 6.414637 19 C 8.059084 10.155982 6.478415 1.161681 8.859231 20 C 5.473949 7.709461 2.456998 5.391648 6.673714 21 C 6.385298 8.648227 3.727507 4.830128 7.546596 22 C 7.093654 9.338962 4.870024 3.507952 8.134671 23 C 7.006540 9.182961 5.080941 2.591387 7.935476 24 C 6.179659 8.297509 4.239226 3.512030 7.101379 25 C 5.359452 7.519628 2.858682 4.834254 6.427721 26 C 4.036590 4.305299 4.417429 11.320623 4.632350 27 C 4.396473 4.328264 5.191061 11.506945 4.711962 28 C 5.485418 4.904429 6.542947 12.825825 5.567691 29 C 6.184099 5.421998 7.205722 13.902167 6.274231 30 C 5.934284 5.399209 6.674554 13.757639 6.213887 31 C 4.929892 4.865894 5.341763 12.530834 5.446239 32 H 2.098705 2.148564 6.223983 9.357241 1.081327 33 H 3.232984 2.146808 6.088806 12.119023 3.143460 34 H 3.106931 4.826314 1.961943 8.135978 4.195004 35 H 5.080118 6.129908 3.319109 10.934099 6.133258 36 H 6.794854 8.868284 3.346603 7.716497 8.101800 37 H 6.768197 9.004324 4.069466 5.634598 7.966481 38 H 7.929003 10.162290 5.831150 3.484728 8.942196 39 H 6.435903 8.413558 4.879561 3.492865 7.219921 40 H 4.950831 6.986041 2.505167 5.651425 5.987406 41 H 4.163709 4.335463 4.943163 10.708589 4.467741 42 H 7.129596 6.142024 8.281598 14.906468 7.096995 43 H 6.733356 6.106728 7.428073 14.660758 7.000904 44 H 3.250878 3.984207 4.059865 10.900755 4.122420 45 H 2.487658 4.185904 2.716077 9.138260 3.728528 46 H 5.559342 6.814813 2.986334 9.628141 6.538335 47 H 6.593611 7.846248 3.479739 10.549769 7.670537 48 H 6.047746 6.848023 4.177154 11.314930 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324556 1.551603 0.000000 14 C 4.762063 2.547606 1.562548 0.000000 15 C 5.821602 3.911769 2.549805 1.531563 0.000000 16 C 5.411920 2.954071 2.511768 1.501187 2.480221 17 C 7.171008 4.752171 4.800033 3.910669 4.681103 18 C 6.593301 4.336873 4.250170 3.666147 4.352803 19 C 10.202782 8.888170 8.893341 8.907450 9.258986 20 C 7.271311 5.300903 5.255678 4.925313 5.481084 21 C 8.272328 6.345584 6.502009 6.139207 6.773105 22 C 9.127257 7.416882 7.563713 7.334293 7.885261 23 C 9.096402 7.600762 7.594314 7.530713 7.930751 24 C 8.191741 6.751610 6.558815 6.582095 6.864913 25 C 7.234080 5.558562 5.305967 5.221479 5.556749 26 C 3.230170 2.504413 1.521249 2.531927 2.999772 27 C 3.569417 3.558453 2.528497 3.625197 3.677370 28 C 4.230519 4.694245 3.802968 4.775324 4.685270 29 C 4.586164 5.051947 4.343663 5.125007 5.128704 30 C 4.321001 4.372158 3.842951 4.418888 4.665596 31 C 3.655476 3.097695 2.557469 3.116085 3.629438 32 H 3.125897 4.441729 5.175439 6.581327 7.545480 33 H 1.081482 2.862226 3.513111 4.834741 5.836065 34 H 4.224087 2.612096 1.920588 2.522130 3.114201 35 H 4.919240 2.756660 2.168322 1.093924 2.157348 36 H 8.097499 5.711064 5.859850 4.948265 5.682673 37 H 8.542765 6.506240 6.797173 6.307369 7.053592 38 H 9.975646 8.282314 8.528573 8.268701 8.867389 39 H 8.417490 7.205634 6.898344 7.057234 7.205212 40 H 6.667079 5.065679 4.582020 4.589941 4.777634 41 H 3.818467 3.793142 2.718166 3.868245 3.826080 42 H 5.414355 6.097516 5.427263 6.178236 6.098913 43 H 5.003277 5.053280 4.690701 5.090462 5.379726 44 H 2.758366 1.091995 2.186481 2.829832 4.238531 45 H 3.312803 1.091704 2.178382 2.733825 4.167882 46 H 5.954816 4.192828 2.758009 2.160460 1.092078 47 H 6.793757 4.714331 3.506116 2.173486 1.093151 48 H 5.798516 4.234344 2.812100 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731674 6.613836 5.697836 0.000000 20 C 3.591267 2.536240 1.467994 4.229979 0.000000 21 C 4.719341 3.032380 2.501763 3.717439 1.401130 22 C 5.973003 4.409442 3.771987 2.451851 2.422367 23 C 6.318625 5.208980 4.268147 1.429709 2.800274 24 C 5.530925 4.941837 3.759070 2.453569 2.421994 25 C 4.147830 3.761054 2.481838 3.719788 1.400701 26 C 3.852796 6.226896 5.739583 10.265878 6.742935 27 C 4.873267 7.233877 6.554316 10.517457 7.367864 28 C 6.129252 8.526842 7.908904 11.856998 8.750579 29 C 6.570031 8.971563 8.541872 12.893611 9.534156 30 C 5.856055 8.187006 7.939921 12.698228 9.067049 31 C 4.508420 6.820099 6.580719 11.450635 7.731528 32 H 6.688288 7.830195 6.908278 8.609328 6.949190 33 H 5.700578 7.607688 7.159491 11.135430 7.986557 34 H 2.483596 4.219907 3.197896 7.076832 3.786507 35 H 2.118836 4.259068 4.327730 9.790432 5.694047 36 H 3.491324 1.080408 2.211997 6.608844 2.937750 37 H 4.827954 2.745139 2.728082 4.583870 2.160437 38 H 6.864518 5.076598 4.648539 2.669479 3.407050 39 H 6.172366 5.881476 4.629475 2.673091 3.406298 40 H 3.761158 4.026024 2.677762 4.596300 2.148630 41 H 4.897254 7.141836 6.286033 9.762346 6.913258 42 H 7.636816 10.040791 9.621041 13.913829 10.607297 43 H 6.494984 8.736938 8.632569 13.583277 9.834337 44 H 3.382137 5.117602 4.973214 9.809842 6.076327 45 H 2.537400 3.880334 3.478097 8.047447 4.408017 46 H 2.758998 4.803016 4.190976 8.565581 5.084143 47 H 2.698364 4.505257 4.412769 9.441850 5.596082 48 H 3.433133 5.713486 5.405734 10.231506 6.524702 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785719 2.423098 1.400175 0.000000 25 C 2.412432 2.786962 2.411585 1.385470 0.000000 26 C 8.012636 9.050694 9.006036 7.897741 6.689872 27 C 8.695219 9.599931 9.356595 8.136445 7.054967 28 C 10.079033 10.984790 10.719860 9.480496 8.422923 29 C 10.824668 11.830416 11.693704 10.510578 9.371493 30 C 10.292307 11.397818 11.423680 10.334732 9.106934 31 C 8.933783 10.062874 10.147781 9.108596 7.848821 32 H 7.726393 8.140389 7.832465 7.055535 6.582426 33 H 9.019329 9.958288 9.980334 9.054434 8.016764 34 H 5.113321 5.994114 5.829346 4.705887 3.525511 35 H 6.797094 8.064163 8.390535 7.529035 6.155322 36 H 2.933259 4.254304 5.276108 5.284503 4.287115 37 H 1.085476 2.134139 3.389800 3.870899 3.400425 38 H 2.148722 1.084826 2.155048 3.404412 3.871736 39 H 3.870547 3.404781 2.154416 1.084848 2.148793 40 H 3.393084 3.871264 3.396390 2.145412 1.084335 41 H 8.258647 9.048284 8.672596 7.399971 6.420431 42 H 11.903669 12.898417 12.733814 11.531281 10.414140 43 H 11.011577 12.169554 12.280102 11.238601 9.978209 44 H 7.040272 8.188980 8.494835 7.714705 6.486234 45 H 5.352229 6.446510 6.739407 6.015290 4.828176 46 H 6.441304 7.424578 7.300429 6.139730 4.911872 47 H 6.796912 7.949358 8.099217 7.128059 5.817958 48 H 7.831941 8.930475 8.926180 7.808727 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611138 5.560068 6.390677 7.185723 7.225751 33 H 3.025404 3.438817 3.827261 3.878890 3.505802 34 H 3.193727 3.607712 4.993594 5.873766 5.631550 35 H 2.748973 4.031458 4.988179 5.038061 4.081651 36 H 7.280633 8.309338 9.596966 10.010464 9.180827 37 H 8.314916 9.137478 10.506007 11.136382 10.479803 38 H 10.029723 10.623289 12.008924 12.824329 12.346059 39 H 8.121696 8.175724 9.467915 10.592322 10.558338 40 H 5.868446 6.119158 7.467266 8.466205 8.293077 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715341 3.948750 4.877111 4.928619 4.004475 45 H 3.453038 4.474038 5.692962 6.109528 5.407955 46 H 3.322207 3.670062 4.771200 5.480174 5.254117 47 H 4.008768 4.737810 5.665795 5.992555 5.434391 48 H 2.662399 3.192087 3.949815 4.272456 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490682 0.000000 33 H 3.052330 4.158300 0.000000 34 H 4.430690 4.822207 4.808053 0.000000 35 H 2.807475 7.106724 4.793412 3.518986 0.000000 36 H 7.816810 8.631790 8.543854 5.258360 5.204847 37 H 9.100199 8.215347 9.227738 5.649272 6.812189 38 H 10.996817 8.904209 10.812715 7.019769 8.936645 39 H 9.407895 7.081141 9.301138 4.984529 8.066282 40 H 7.091777 6.215199 7.405680 2.731313 5.606506 41 H 3.368342 5.172673 3.973041 3.164628 4.516601 42 H 3.389503 7.965442 4.643317 6.927119 6.047158 43 H 2.133472 8.032147 4.069614 6.551267 4.550156 44 H 2.775164 5.156291 2.734512 3.611921 2.594819 45 H 4.087953 4.572745 3.812817 2.518255 3.038802 46 H 4.258868 7.272801 6.122199 2.676363 3.059560 47 H 4.440084 8.507038 6.783147 3.933820 2.523647 48 H 3.086975 7.800560 5.645002 3.769892 2.476791 36 37 38 39 40 36 H 0.000000 37 H 2.313632 0.000000 38 H 4.718785 2.461847 0.000000 39 H 6.299338 4.955671 4.297979 0.000000 40 H 4.754578 4.294940 4.956052 2.478378 0.000000 41 H 8.218185 8.812506 10.093449 7.335940 5.439468 42 H 11.075725 12.220324 13.896838 11.572378 9.489719 43 H 9.680615 11.114291 13.085615 11.515845 9.207497 44 H 6.009829 7.058693 8.999975 8.225977 6.039459 45 H 4.786938 5.462755 7.270690 6.585714 4.512065 46 H 5.816211 6.879737 8.452525 6.364838 4.026450 47 H 5.399148 6.987021 8.883104 7.543819 5.152040 48 H 6.713364 8.115240 9.923418 8.071545 5.684166 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433273 5.925572 4.483947 0.000000 45 H 4.548290 7.165859 6.054861 1.776249 0.000000 46 H 3.505806 6.443044 6.090442 4.754891 4.373842 47 H 4.904113 6.914507 6.016794 4.936843 4.823148 48 H 3.546376 5.176253 4.590449 4.427825 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340544 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5095561529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4721407524 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000012 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000649 -0.000000778 -0.000001093 2 9 0.000000050 -0.000000613 -0.000000212 3 9 0.000000835 0.000000818 0.000000335 4 8 0.000000368 0.000000092 0.000000050 5 7 -0.000000527 0.000000846 0.000000084 6 7 -0.000001002 -0.000000148 0.000000488 7 7 -0.000000811 0.000000821 0.000000324 8 7 0.000000010 0.000000492 -0.000000304 9 7 -0.000000622 0.000000455 0.000000218 10 6 -0.000000124 0.000001134 0.000000793 11 6 -0.000000633 0.000000165 0.000000367 12 6 -0.000000883 -0.000000007 -0.000000501 13 6 -0.000000622 0.000000615 -0.000000187 14 6 -0.000000280 -0.000000518 -0.000000239 15 6 -0.000000196 -0.000000447 -0.000000501 16 6 -0.000000750 -0.000000523 -0.000000205 17 6 0.000000027 -0.000000501 -0.000000825 18 6 -0.000000426 -0.000000848 -0.000000394 19 6 0.000000615 0.000000066 0.000000541 20 6 -0.000000194 -0.000000079 -0.000001033 21 6 -0.000000736 -0.000000005 -0.000000144 22 6 0.000000174 -0.000000822 0.000000178 23 6 -0.000000294 -0.000000179 -0.000000002 24 6 0.000000090 0.000000204 0.000000259 25 6 0.000000396 -0.000000162 -0.000000169 26 6 0.000000067 -0.000000007 0.000000242 27 6 0.000000705 0.000000277 0.000000315 28 6 0.000000625 0.000000639 0.000000076 29 6 0.000000608 0.000000443 -0.000000209 30 6 0.000000111 0.000000362 -0.000000431 31 6 0.000000028 0.000000305 0.000000449 32 1 -0.000000450 0.000000839 0.000001110 33 1 -0.000000252 0.000000096 0.000000936 34 1 0.000000352 -0.000000181 0.000000638 35 1 0.000000737 -0.000000780 -0.000000053 36 1 -0.000000324 -0.000001085 -0.000000285 37 1 -0.000000866 -0.000000507 -0.000000313 38 1 -0.000000648 -0.000000329 0.000000119 39 1 0.000000274 0.000000356 0.000000213 40 1 0.000000178 0.000000189 -0.000000098 41 1 0.000000370 0.000000663 0.000000191 42 1 0.000000573 0.000000358 0.000000341 43 1 0.000000324 -0.000000236 -0.000000000 44 1 -0.000000261 -0.000000506 0.000000006 45 1 -0.000000417 -0.000000316 0.000000145 46 1 0.000001108 -0.000000236 -0.000000282 47 1 0.000001094 -0.000000303 -0.000000733 48 1 0.000000950 -0.000000120 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001134 RMS 0.000000511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000904 RMS 0.000000223 Search for a local minimum. Step number 238 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= 1.82D-11 DEPred=-2.09D-12 R=-8.71D+00 Trust test=-8.71D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00188 0.00288 0.00354 0.00418 0.00573 Eigenvalues --- 0.00691 0.00827 0.00962 0.01239 0.01428 Eigenvalues --- 0.01624 0.01732 0.01839 0.01854 0.01971 Eigenvalues --- 0.02007 0.02068 0.02074 0.02145 0.02157 Eigenvalues --- 0.02175 0.02201 0.02204 0.02227 0.02266 Eigenvalues --- 0.02297 0.02329 0.02384 0.02567 0.02606 Eigenvalues --- 0.02859 0.03258 0.03619 0.04389 0.04734 Eigenvalues --- 0.04891 0.04940 0.05079 0.05237 0.05490 Eigenvalues --- 0.05527 0.05618 0.05819 0.06147 0.06704 Eigenvalues --- 0.07019 0.07902 0.08383 0.08969 0.10903 Eigenvalues --- 0.11560 0.12552 0.12809 0.13557 0.13901 Eigenvalues --- 0.14291 0.14646 0.14712 0.15016 0.15284 Eigenvalues --- 0.15441 0.15775 0.15841 0.15987 0.16453 Eigenvalues --- 0.17507 0.18129 0.18559 0.19092 0.19309 Eigenvalues --- 0.20608 0.20984 0.21181 0.21779 0.22234 Eigenvalues --- 0.22348 0.22565 0.22860 0.23086 0.23514 Eigenvalues --- 0.24208 0.24818 0.25326 0.25953 0.26940 Eigenvalues --- 0.27312 0.27898 0.28675 0.29111 0.30448 Eigenvalues --- 0.30598 0.32372 0.32800 0.33174 0.33580 Eigenvalues --- 0.34173 0.34432 0.34738 0.35004 0.35039 Eigenvalues --- 0.35276 0.35359 0.35570 0.35806 0.35866 Eigenvalues --- 0.35965 0.36880 0.37005 0.37285 0.37386 Eigenvalues --- 0.37623 0.37982 0.39398 0.39778 0.41668 Eigenvalues --- 0.42433 0.43034 0.43321 0.44199 0.45309 Eigenvalues --- 0.45932 0.46286 0.46736 0.47095 0.47314 Eigenvalues --- 0.47822 0.48574 0.48983 0.50026 0.50451 Eigenvalues --- 0.51811 0.52601 0.53548 0.55254 0.56373 Eigenvalues --- 0.59402 0.62537 1.23542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.71082978D-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= 1.88262301D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49544 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61627 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-0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.403472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932653 6.655189 2 9 0 -2.048455 10.786324 2.831784 3 9 0 2.369585 9.510063 -0.033304 4 8 0 1.063260 8.401864 4.432471 5 7 0 1.116160 11.122831 5.115051 6 7 0 2.082063 10.826790 6.007281 7 7 0 2.796597 12.409259 4.554802 8 7 0 -0.504009 7.371629 6.474172 9 7 0 3.790336 4.335404 11.992562 10 6 0 3.063912 11.625417 5.630483 11 6 0 1.562596 12.059147 4.254262 12 6 0 -0.124545 10.393503 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305736 4.350766 15 6 0 -1.345548 7.084254 3.427064 16 6 0 -1.491308 7.859256 5.778578 17 6 0 -2.204454 7.262022 8.025258 18 6 0 -0.879870 7.033827 7.754589 19 6 0 3.001856 4.798000 11.275760 20 6 0 0.115777 6.469314 8.673839 21 6 0 -0.119565 6.404965 10.053564 22 6 0 0.820880 5.856421 10.908801 23 6 0 2.028329 5.364750 10.395356 24 6 0 2.278108 5.434440 9.019404 25 6 0 1.328994 5.981829 8.171420 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163761 9.344267 1.971468 28 6 0 1.277956 9.821956 0.674979 29 6 0 0.301312 10.612547 0.089009 30 6 0 -0.827806 10.929824 0.836439 31 6 0 -0.939403 10.449646 2.130138 32 1 0 4.007946 11.647167 6.157356 33 1 0 0.960228 12.445485 3.443399 34 1 0 0.944308 8.018627 5.319621 35 1 0 -2.230678 8.930540 4.106711 36 1 0 -2.751815 7.052557 8.932894 37 1 0 -1.038882 6.806144 10.468497 38 1 0 0.634311 5.812747 11.976571 39 1 0 3.215033 5.056878 8.623786 40 1 0 1.516974 6.032233 7.104693 41 1 0 1.949471 8.739797 2.406812 42 1 0 0.429796 10.968733 -0.926752 43 1 0 -1.624430 11.544376 0.431901 44 1 0 -0.941871 11.060914 4.837146 45 1 0 -0.279912 10.058414 6.145529 46 1 0 -0.449791 6.490514 3.621302 47 1 0 -2.227587 6.459937 3.592030 48 1 0 -1.333195 7.398122 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422770 3.916801 5.538742 2.805776 0.000000 6 N 5.875157 5.210239 6.189112 3.065657 1.347844 7 N 7.611280 5.392331 5.444116 4.367910 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306236 9 N 9.348537 12.634307 13.168793 9.007110 10.025994 10 C 7.164594 5.888386 6.085664 3.978585 2.076536 11 C 6.596574 4.084508 5.052948 3.695513 1.347943 12 C 4.077570 3.013877 5.791304 2.418210 1.439193 13 C 4.024878 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720678 3.814939 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938069 4.229667 17 C 1.715597 6.278313 9.534986 4.988518 5.865290 18 C 2.543125 6.299273 8.794430 4.084575 5.260347 19 C 8.189819 11.518089 12.267772 7.973493 9.028492 20 C 3.982412 7.579583 9.494217 4.756225 5.943144 21 C 4.703172 8.664354 10.843542 6.081395 6.940763 22 C 6.076482 9.888136 11.639470 6.962822 7.835165 23 C 6.764797 10.159786 11.227512 6.761022 7.865696 24 C 6.291201 9.254644 9.928273 5.596554 6.996563 25 C 4.975423 7.937383 8.991595 4.461718 5.984697 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818349 3.615856 2.346953 4.932884 5.117174 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569075 1.354863 4.063583 3.674889 3.686221 32 H 7.937944 6.962792 6.750979 4.709394 3.118294 33 H 6.803110 3.489851 4.763450 4.164102 2.137322 34 H 4.155319 4.775574 5.736690 0.973682 3.115680 35 H 2.840152 2.258888 6.215947 3.351961 4.126040 36 H 2.453374 7.187438 10.614178 6.052209 6.790013 37 H 4.428950 8.670666 11.367350 6.587787 7.206759 38 H 6.778183 10.749922 12.685363 7.987552 8.689628 39 H 7.116375 9.699389 9.771943 5.778078 7.315209 40 H 4.911493 7.319250 7.985816 3.600248 5.480285 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082617 43 H 7.323763 2.552230 4.506329 5.753574 5.442465 44 H 4.157457 2.306817 6.090334 3.354826 2.077632 45 H 3.481518 3.826030 6.745259 2.735478 2.035653 46 H 4.211271 4.651134 5.515679 2.569159 5.112911 47 H 3.483171 4.396327 6.601538 3.912428 5.936566 48 H 4.615692 3.492192 4.898575 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340955 6.321052 0.000000 9 N 8.993324 11.022474 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702991 0.000000 11 C 2.204910 1.317445 5.583160 11.157971 2.082320 12 C 2.418122 3.593573 3.333821 9.964118 3.456342 13 C 3.285339 4.348503 2.954341 9.976364 4.247251 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693208 6.839944 3.174215 10.358631 6.702280 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929084 7.971739 2.304212 7.761579 7.247747 18 C 5.119834 7.256054 1.376536 6.859499 6.414666 19 C 8.059106 10.156016 6.478417 1.161681 8.859267 20 C 5.473975 7.709488 2.456998 5.391650 6.673748 21 C 6.385304 8.648233 3.727503 4.830126 7.546607 22 C 7.093663 9.338975 4.870023 3.507948 8.134688 23 C 7.006566 9.182996 5.080943 2.591387 7.935515 24 C 6.179705 8.297566 4.239231 3.512034 7.101441 25 C 5.359502 7.519684 2.858688 4.834258 6.427783 26 C 4.036586 4.305300 4.417426 11.320625 4.632350 27 C 4.396469 4.328273 5.191060 11.506952 4.711965 28 C 5.485410 4.904430 6.542946 12.825833 5.567687 29 C 6.184086 5.421986 7.205720 13.902173 6.274218 30 C 5.934270 5.399190 6.674551 13.757642 6.213870 31 C 4.929882 4.865879 5.341759 12.530834 5.446227 32 H 2.098706 2.148565 6.224012 9.357289 1.081327 33 H 3.232983 2.146807 6.088808 12.119039 3.143459 34 H 3.106950 4.826341 1.961942 8.135979 4.195031 35 H 5.080124 6.129907 3.319106 10.934100 6.133263 36 H 6.794882 8.868304 3.346603 7.716491 8.101829 37 H 6.768186 9.004309 4.069458 5.634597 7.966472 38 H 7.929000 10.162289 5.831148 3.484723 8.942199 39 H 6.435962 8.413634 4.879568 3.492871 7.220001 40 H 4.950901 6.986118 2.505177 5.651430 5.987489 41 H 4.163712 4.335486 4.943164 10.708598 4.467756 42 H 7.129582 6.142011 8.281596 14.906474 7.096981 43 H 6.733341 6.106702 7.428068 14.660759 7.000883 44 H 3.250878 3.984206 4.059852 10.900745 4.122419 45 H 2.487658 4.185904 2.716070 9.138247 3.728529 46 H 5.559359 6.814837 2.986331 9.628145 6.538360 47 H 6.593627 7.846259 3.479748 10.549786 7.670556 48 H 6.047745 6.848024 4.177151 11.314932 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511769 1.501186 2.480221 17 C 7.171017 4.752173 4.800033 3.910668 4.681101 18 C 6.593313 4.336873 4.250169 3.666145 4.352801 19 C 10.202801 8.888167 8.893341 8.907451 9.258990 20 C 7.271325 5.300900 5.255676 4.925311 5.481083 21 C 8.272324 6.345568 6.501998 6.139202 6.773106 22 C 9.127258 7.416869 7.563705 7.334290 7.885263 23 C 9.096422 7.600760 7.594314 7.530714 7.930753 24 C 8.191781 6.751622 6.558823 6.582098 6.864913 25 C 7.234120 5.558576 5.305976 5.221482 5.556747 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569425 3.558453 2.528498 3.625198 3.677370 28 C 4.230521 4.694245 3.802969 4.775324 4.685270 29 C 4.586156 5.051945 4.343663 5.125007 5.128705 30 C 4.320985 4.372155 3.842951 4.418888 4.665598 31 C 3.655461 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175451 6.581344 7.545500 33 H 1.081481 2.862226 3.513116 4.834740 5.836066 34 H 4.224106 2.612097 1.920590 2.522133 3.114204 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097511 5.711070 5.859852 4.948265 5.682671 37 H 8.542742 6.506210 6.797153 6.307358 7.053592 38 H 9.975635 8.282293 8.528560 8.268696 8.867393 39 H 8.417545 7.205654 6.898359 7.057241 7.205212 40 H 6.667139 5.065709 4.582041 4.589948 4.777629 41 H 3.818485 3.793144 2.718168 3.868246 3.826080 42 H 5.414346 6.097515 5.427263 6.178235 6.098913 43 H 5.003255 5.053277 4.690700 5.090461 5.379727 44 H 2.758365 1.091995 2.186480 2.829827 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265878 6.742933 27 C 4.873268 7.233878 6.554316 10.517461 7.367863 28 C 6.129253 8.526842 7.908904 11.857003 8.750579 29 C 6.570030 8.971562 8.541871 12.893614 9.534155 30 C 5.856054 8.187005 7.939919 12.698228 9.067047 31 C 4.508418 6.820098 6.580716 11.450634 7.731524 32 H 6.688314 7.830228 6.908314 8.609376 6.949232 33 H 5.700578 7.607689 7.159495 11.135445 7.986564 34 H 2.483600 4.219908 3.197894 7.076830 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745141 2.728079 4.583872 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596303 2.148630 41 H 4.897257 7.141838 6.286034 9.762352 6.913259 42 H 7.636815 10.040790 9.621040 13.913832 10.607296 43 H 6.494981 8.736936 8.632565 13.583275 9.834333 44 H 3.382128 5.117592 4.973203 9.809832 6.076316 45 H 2.537406 3.880342 3.478096 8.047435 4.408010 46 H 2.758995 4.803009 4.190969 8.565582 5.084137 47 H 2.698369 4.505262 4.412776 9.441864 5.596090 48 H 3.433132 5.713486 5.405730 10.231505 6.524697 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012626 9.050687 9.006036 7.897750 6.689880 27 C 8.695211 9.599926 9.356598 8.136456 7.054977 28 C 10.079025 10.984785 10.719864 9.480508 8.422934 29 C 10.824659 11.830410 11.693706 10.510589 9.371502 30 C 10.292296 11.397810 11.423680 10.334741 9.106942 31 C 8.933771 10.062865 10.147780 9.108603 7.848829 32 H 7.726413 8.140415 7.832515 7.055610 6.582499 33 H 9.019319 9.958283 9.980348 9.054468 8.016796 34 H 5.113310 5.994106 5.829344 4.705894 3.525520 35 H 6.797087 8.064158 8.390534 7.529038 6.155325 36 H 2.933261 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048282 8.672600 7.399984 6.420443 42 H 11.903660 12.898411 12.733816 11.531291 10.414150 43 H 11.011564 12.169544 12.280100 11.238608 9.978216 44 H 7.040246 8.188958 8.494826 7.714710 6.486240 45 H 5.352208 6.446491 6.739398 6.015293 4.828184 46 H 6.441301 7.424576 7.300427 6.139726 4.911865 47 H 6.796926 7.949373 8.099228 7.128065 5.817961 48 H 7.831939 8.930474 8.926177 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390673 7.185709 7.225735 33 H 3.025407 3.438831 3.827271 3.878887 3.505786 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309340 9.596967 10.010465 9.180827 37 H 8.314896 9.137462 10.505991 11.136363 10.479782 38 H 10.029711 10.623279 12.008915 12.824317 12.346045 39 H 8.121711 8.175743 9.467934 10.592340 10.558354 40 H 5.868464 6.119178 7.467286 8.466224 8.293094 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948757 4.877119 4.928625 4.004480 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670070 4.771209 5.480183 5.254125 47 H 4.008766 4.737808 5.665791 5.992550 5.434386 48 H 2.662393 3.192078 3.949807 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822238 4.808069 0.000000 35 H 2.807475 7.106731 4.793401 3.518987 0.000000 36 H 7.816811 8.631826 8.543856 5.258360 5.204848 37 H 9.100177 8.215346 9.227708 5.649255 6.812177 38 H 10.996802 8.904220 10.812699 7.019757 8.936638 39 H 9.407910 7.081236 9.301187 4.984542 8.066288 40 H 7.091794 6.215294 7.405731 2.731335 5.606512 41 H 3.368342 5.172688 3.973064 3.164632 4.516601 42 H 3.389504 7.965426 4.643315 6.927122 6.047156 43 H 2.133472 8.032126 4.069591 6.551269 4.550154 44 H 2.775166 5.156291 2.734511 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518247 3.038810 46 H 4.258875 7.272830 6.122212 2.676365 3.059560 47 H 4.440081 8.507063 6.783143 3.933828 2.523646 48 H 3.086976 7.800566 5.644996 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956054 2.478379 0.000000 41 H 8.218188 8.812493 10.093442 7.335960 5.439490 42 H 11.075725 12.220305 13.896826 11.572397 9.489737 43 H 9.680615 11.114268 13.085598 11.515859 9.207513 44 H 6.009823 7.058653 8.999944 8.225992 6.039480 45 H 4.786949 5.462723 7.270663 6.585724 4.512088 46 H 5.816202 6.879733 8.452525 6.364833 4.026438 47 H 5.399152 6.987036 8.883122 7.543822 5.152036 48 H 6.713364 8.115237 9.923417 8.071540 5.684157 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443052 6.090449 4.754890 4.373842 47 H 4.904112 6.914500 6.016787 4.936838 4.823156 48 H 3.546363 5.176249 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085594712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711440887 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000018 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000815 -0.000000645 2 9 -0.000000072 -0.000000340 -0.000000256 3 9 0.000000762 0.000000851 0.000000425 4 8 0.000000171 0.000000249 0.000000167 5 7 -0.000000491 0.000000183 0.000000402 6 7 -0.000000626 0.000000402 0.000000435 7 7 -0.000000692 0.000000642 0.000000705 8 7 0.000000086 -0.000000270 -0.000000218 9 7 -0.000000158 0.000000269 0.000000340 10 6 -0.000000754 0.000000525 0.000000734 11 6 -0.000000619 0.000000349 0.000000442 12 6 -0.000000303 -0.000000070 0.000000035 13 6 0.000000153 -0.000000026 -0.000000004 14 6 0.000000250 -0.000000290 -0.000000369 15 6 0.000000672 -0.000000268 -0.000000390 16 6 0.000000055 -0.000000435 -0.000000350 17 6 -0.000000220 -0.000000749 -0.000000541 18 6 -0.000000035 -0.000000442 -0.000000349 19 6 -0.000000292 0.000000230 0.000000156 20 6 -0.000000072 -0.000000302 -0.000000099 21 6 -0.000000308 -0.000000456 -0.000000236 22 6 -0.000000412 -0.000000257 -0.000000143 23 6 -0.000000157 0.000000025 0.000000100 24 6 0.000000069 0.000000195 0.000000098 25 6 0.000000098 0.000000036 -0.000000022 26 6 0.000000203 0.000000135 0.000000070 27 6 0.000000429 0.000000422 0.000000225 28 6 0.000000563 0.000000555 0.000000260 29 6 0.000000486 0.000000386 0.000000128 30 6 0.000000262 0.000000072 -0.000000032 31 6 0.000000207 -0.000000055 -0.000000093 32 1 -0.000000802 0.000000783 0.000000887 33 1 -0.000000523 0.000000287 0.000000373 34 1 0.000000152 0.000000169 0.000000015 35 1 0.000000126 -0.000000483 -0.000000417 36 1 -0.000000279 -0.000000945 -0.000000640 37 1 -0.000000489 -0.000000690 -0.000000384 38 1 -0.000000546 -0.000000413 -0.000000161 39 1 0.000000208 0.000000430 0.000000263 40 1 0.000000261 0.000000151 0.000000062 41 1 0.000000486 0.000000582 0.000000302 42 1 0.000000579 0.000000481 0.000000186 43 1 0.000000209 -0.000000075 -0.000000133 44 1 -0.000000482 -0.000000234 -0.000000052 45 1 -0.000000478 -0.000000185 -0.000000002 46 1 0.000000768 -0.000000032 -0.000000294 47 1 0.000000812 -0.000000423 -0.000000601 48 1 0.000000801 -0.000000156 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000945 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 239 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 150 151 152 153 154 155 160 161 163 166 169 170 172 173 174 176 177 178 179 180 181 182 184 185 186 187 188 191 192 193 194 195 196 199 200 201 203 204 205 207 209 211 212 214 215 216 217 218 220 224 225 226 229 230 231 234 236 238 239 DE= -1.32D-11 DEPred=-3.40D-11 R= 3.87D-01 Trust test= 3.87D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00009 0.00223 0.00315 0.00350 0.00405 Eigenvalues --- 0.00576 0.00783 0.00803 0.01024 0.01221 Eigenvalues --- 0.01439 0.01592 0.01697 0.01822 0.01892 Eigenvalues --- 0.01948 0.02029 0.02049 0.02143 0.02163 Eigenvalues --- 0.02165 0.02183 0.02198 0.02226 0.02232 Eigenvalues --- 0.02256 0.02299 0.02376 0.02520 0.02604 Eigenvalues --- 0.02796 0.02902 0.03350 0.04297 0.04444 Eigenvalues --- 0.04762 0.04912 0.05037 0.05144 0.05346 Eigenvalues --- 0.05481 0.05588 0.05657 0.05846 0.06596 Eigenvalues --- 0.06784 0.07584 0.08303 0.08936 0.09833 Eigenvalues --- 0.10896 0.12105 0.12539 0.12736 0.13386 Eigenvalues --- 0.14038 0.14149 0.14529 0.14803 0.15048 Eigenvalues --- 0.15347 0.15608 0.15767 0.15969 0.16031 Eigenvalues --- 0.16745 0.17861 0.18520 0.18557 0.19275 Eigenvalues --- 0.19906 0.20250 0.21139 0.21290 0.21933 Eigenvalues --- 0.22200 0.22408 0.22816 0.23012 0.23336 Eigenvalues --- 0.23883 0.24187 0.24783 0.25251 0.26107 Eigenvalues --- 0.26585 0.27239 0.28074 0.29319 0.29970 Eigenvalues --- 0.30323 0.31716 0.31955 0.32774 0.33500 Eigenvalues --- 0.33877 0.33980 0.34504 0.34676 0.34913 Eigenvalues --- 0.35004 0.35206 0.35373 0.35638 0.35884 Eigenvalues --- 0.35998 0.36323 0.36472 0.36803 0.36953 Eigenvalues --- 0.37527 0.37843 0.38606 0.38951 0.40919 Eigenvalues --- 0.42230 0.42638 0.43582 0.43940 0.44271 Eigenvalues --- 0.45642 0.45914 0.46894 0.47002 0.47354 Eigenvalues --- 0.48178 0.48893 0.49095 0.50356 0.50910 Eigenvalues --- 0.51597 0.52466 0.54632 0.55165 0.55887 Eigenvalues --- 0.60418 0.63297 1.23191 Eigenvalue 1 is 9.27D-05 Eigenvector: D6 D5 D15 D16 D7 1 0.25935 0.23118 -0.21525 -0.21267 0.20993 D75 D13 D14 D76 D72 1 -0.15117 -0.14733 -0.14037 -0.13520 0.13233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-6.94002772D-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= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00004 -0.00004 3.28323 R2 3.24201 0.00000 0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 0.00000 0.00000 -0.00001 -0.00001 2.52869 R5 2.64240 -0.00000 0.00000 -0.00003 -0.00003 2.64237 R6 1.83999 -0.00000 0.00000 -0.00001 -0.00001 1.83998 R7 2.54706 -0.00000 0.00000 0.00002 0.00002 2.54708 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54725 R9 2.71968 -0.00000 0.00000 0.00001 0.00001 2.71969 R10 2.49545 -0.00000 0.00000 0.00001 0.00001 2.49546 R11 2.56541 0.00000 0.00000 0.00003 0.00003 2.56544 R12 2.48961 0.00000 0.00000 -0.00003 -0.00003 2.48958 R13 2.46128 0.00000 0.00000 0.00001 0.00001 2.46130 R14 2.60128 -0.00000 0.00000 0.00001 0.00001 2.60129 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00003 0.00003 2.04344 R17 2.04370 0.00000 0.00000 -0.00002 -0.00002 2.04368 R18 2.93210 -0.00000 0.00000 -0.00004 -0.00004 2.93206 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00001 0.00001 2.06303 R21 2.95279 0.00000 0.00000 0.00003 0.00003 2.95282 R22 2.87474 -0.00000 0.00000 -0.00001 -0.00001 2.87474 R23 2.89423 0.00000 0.00000 0.00001 0.00001 2.89425 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 0.00000 0.00000 0.00001 0.00001 2.06722 R26 2.06373 -0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 -0.00000 0.00000 -0.00001 -0.00001 2.06574 R28 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 0.00000 0.00000 0.00001 0.00001 2.04169 R31 2.77411 0.00000 0.00000 0.00002 0.00002 2.77412 R32 2.70176 -0.00000 0.00000 -0.00003 -0.00003 2.70172 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 0.00000 -0.00001 -0.00001 2.61627 R36 2.05125 -0.00000 0.00000 -0.00001 -0.00001 2.05125 R37 2.64784 -0.00000 0.00000 -0.00001 -0.00001 2.64784 R38 2.05002 -0.00000 0.00000 -0.00001 -0.00001 2.05002 R39 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00001 -0.00001 2.05006 R42 2.04910 -0.00000 0.00000 -0.00001 -0.00001 2.04909 R43 2.63422 -0.00000 0.00000 0.00001 0.00001 2.63423 R44 2.63652 0.00000 0.00000 0.00002 0.00002 2.63654 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 0.00000 0.00000 -0.00001 -0.00001 2.61999 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00002 0.00002 2.61624 R51 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 A1 1.56256 0.00000 0.00000 0.00001 0.00001 1.56257 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86338 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00001 -0.00001 1.96239 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00001 0.00001 1.92746 A13 2.14417 0.00000 0.00000 -0.00001 -0.00001 2.14416 A14 2.21157 0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 -0.00000 0.00000 -0.00001 -0.00001 1.95208 A16 1.91235 0.00000 0.00000 0.00002 0.00002 1.91237 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00004 -0.00004 1.92667 A19 1.91590 0.00000 0.00000 0.00003 0.00003 1.91593 A20 1.89999 -0.00000 0.00000 -0.00001 -0.00001 1.89998 A21 1.92009 -0.00000 0.00000 0.00001 0.00001 1.92010 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00001 0.00001 1.86849 A24 1.91610 0.00000 0.00000 0.00001 0.00001 1.91611 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00003 -0.00003 1.92631 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00003 0.00003 1.88713 A30 1.91513 -0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 0.00000 0.00000 -0.00002 -0.00002 1.90899 A32 1.89275 -0.00000 0.00000 -0.00001 -0.00001 1.89274 A33 1.91514 0.00000 0.00000 0.00001 0.00001 1.91515 A34 1.93201 -0.00000 0.00000 -0.00001 -0.00001 1.93200 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00001 0.00001 1.90127 A37 1.89359 -0.00000 0.00000 -0.00002 -0.00002 1.89358 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98236 0.00000 0.00000 0.00001 0.00001 1.98237 A40 2.14003 0.00000 0.00000 0.00001 0.00001 2.14004 A41 2.16074 -0.00000 0.00000 -0.00002 -0.00002 2.16072 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92786 A43 2.11160 0.00000 0.00000 0.00003 0.00003 2.11163 A44 2.24339 -0.00000 0.00000 -0.00003 -0.00003 2.24337 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98949 A46 2.08478 -0.00000 0.00000 -0.00003 -0.00003 2.08475 A47 2.20883 0.00000 0.00000 0.00003 0.00003 2.20887 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 -0.00000 0.00000 -0.00001 -0.00001 2.10876 A52 2.09636 -0.00000 0.00000 -0.00001 -0.00001 2.09635 A53 2.07784 0.00000 0.00000 0.00002 0.00002 2.07786 A54 2.09212 -0.00000 0.00000 0.00001 0.00001 2.09213 A55 2.10267 0.00000 0.00000 -0.00002 -0.00002 2.10265 A56 2.08835 -0.00000 0.00000 0.00001 0.00001 2.08836 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09316 A61 2.08876 0.00000 0.00000 0.00001 0.00001 2.08877 A62 2.10127 0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10752 -0.00000 0.00000 -0.00001 -0.00001 2.10751 A64 2.07927 0.00000 0.00000 -0.00002 -0.00002 2.07925 A65 2.09638 0.00000 0.00000 0.00002 0.00002 2.09641 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00001 0.00001 2.13780 A68 2.04630 -0.00000 0.00000 -0.00001 -0.00001 2.04629 A69 2.09382 0.00000 0.00000 0.00001 0.00001 2.09383 A70 2.08494 -0.00000 0.00000 -0.00002 -0.00002 2.08492 A71 2.10436 0.00000 0.00000 0.00001 0.00001 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00001 -0.00001 2.07585 A74 2.13375 -0.00000 0.00000 0.00001 0.00001 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00001 0.00001 2.09428 A77 2.12332 0.00000 0.00000 -0.00001 -0.00001 2.12331 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.07824 0.00000 0.00000 -0.00001 -0.00001 2.07823 A81 2.08444 0.00000 0.00000 0.00001 0.00001 2.08445 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00006 0.00006 3.13969 A85 3.14457 0.00000 0.00000 0.00003 0.00003 3.14460 D1 -0.00055 -0.00000 0.00000 -0.00001 -0.00001 -0.00056 D2 3.13027 -0.00000 0.00000 0.00001 0.00001 3.13028 D3 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 0.00000 0.00000 0.00002 0.00002 -3.10850 D5 1.17169 0.00000 0.00000 -0.00011 -0.00011 1.17158 D6 -0.94570 -0.00000 0.00000 -0.00013 -0.00013 -0.94582 D7 -3.04305 0.00000 0.00000 -0.00010 -0.00010 -3.04316 D8 0.00975 -0.00000 0.00000 0.00001 0.00001 0.00976 D9 3.06966 -0.00000 0.00000 -0.00005 -0.00005 3.06961 D10 -0.01215 -0.00000 0.00000 -0.00001 -0.00001 -0.01216 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-0.00000 0.00000 0.00001 0.00001 0.00185 D121 3.13380 0.00000 0.00000 0.00004 0.00004 3.13384 D122 0.00103 -0.00000 0.00000 0.00002 0.00002 0.00105 D123 -0.00786 0.00000 0.00000 0.00004 0.00004 -0.00782 D124 -3.14062 -0.00000 0.00000 0.00002 0.00002 -3.14060 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000484 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-1.464574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989627 7.932639 6.655141 2 9 0 -2.048541 10.786228 2.831798 3 9 0 2.369592 9.510246 -0.033279 4 8 0 1.063258 8.401817 4.432444 5 7 0 1.116217 11.122742 5.115077 6 7 0 2.082167 10.826610 6.007246 7 7 0 2.796680 12.409108 4.554762 8 7 0 -0.504057 7.371607 6.474172 9 7 0 3.790423 4.335618 11.992509 10 6 0 3.064030 11.625214 5.630418 11 6 0 1.562658 12.059065 4.254295 12 6 0 -0.124505 10.393431 5.118231 13 6 0 -0.076236 9.167846 4.167962 14 6 0 -1.366550 8.305704 4.350745 15 6 0 -1.345536 7.084207 3.427051 16 6 0 -1.491357 7.859224 5.778561 17 6 0 -2.204536 7.262011 8.025228 18 6 0 -0.879946 7.033795 7.754585 19 6 0 3.001891 4.798213 11.275763 20 6 0 0.115727 6.469320 8.673843 21 6 0 -0.119629 6.404936 10.053562 22 6 0 0.820860 5.856475 10.908798 23 6 0 2.028350 5.364902 10.395366 24 6 0 2.278125 5.434591 9.019420 25 6 0 1.328978 5.981901 8.171425 26 6 0 0.036591 9.654010 2.730916 27 6 0 1.163747 9.344309 1.971464 28 6 0 1.277945 9.822065 0.675001 29 6 0 0.301300 10.612667 0.089058 30 6 0 -0.827837 10.929880 0.836487 31 6 0 -0.939446 10.449640 2.130173 32 1 0 4.008109 11.646911 6.157243 33 1 0 0.960265 12.445461 3.443496 34 1 0 0.944360 8.018642 5.319624 35 1 0 -2.230695 8.930487 4.106662 36 1 0 -2.751901 7.052529 8.932866 37 1 0 -1.038997 6.806014 10.468475 38 1 0 0.634270 5.812777 11.976560 39 1 0 3.215059 5.057067 8.623794 40 1 0 1.516924 6.032294 7.104696 41 1 0 1.949453 8.739825 2.406787 42 1 0 0.429787 10.968919 -0.926676 43 1 0 -1.624475 11.544435 0.431971 44 1 0 -0.941834 11.060836 4.837162 45 1 0 -0.279887 10.058350 6.145561 46 1 0 -0.449765 6.490489 3.621267 47 1 0 -2.227560 6.459887 3.592044 48 1 0 -1.333205 7.398064 2.380209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862773 0.000000 3 F 8.714645 5.418182 0.000000 4 O 4.646116 4.234475 4.783075 0.000000 5 N 5.422777 3.916925 5.538652 2.805749 0.000000 6 N 5.875197 5.210360 6.188971 3.065583 1.347857 7 N 7.611289 5.392450 5.443889 4.367848 2.189212 8 N 2.554519 5.226084 7.428227 2.772447 4.306210 9 N 9.348537 12.634179 13.168717 9.006996 10.025742 10 C 7.164631 5.888510 6.085457 3.978507 2.076542 11 C 6.596572 4.084651 5.052812 3.695484 1.347945 12 C 4.077563 3.013964 5.791251 2.418184 1.439199 13 C 4.024879 2.880014 4.873370 1.398284 2.478021 14 C 2.843202 2.987525 5.884670 2.433081 3.831976 15 C 3.720677 3.814905 5.626875 2.923902 5.021894 16 C 1.737411 4.190611 7.170097 2.938111 4.229681 17 C 1.715590 6.278229 9.535028 4.988561 5.865290 18 C 2.543119 6.299222 8.794494 4.084623 5.260338 19 C 8.189814 11.517974 12.267742 7.973410 9.028260 20 C 3.982422 7.579527 9.494267 4.756240 5.943074 21 C 4.703194 8.664312 10.843595 6.081425 6.940724 22 C 6.076502 9.888066 11.639487 6.962807 7.835050 23 C 6.764810 10.159694 11.227509 6.760968 7.865505 24 C 6.291206 9.254551 9.928277 5.596488 6.996356 25 C 4.975424 7.937305 8.991622 4.461679 5.984545 26 C 5.246014 2.374842 3.619991 2.348878 3.001165 27 C 6.417177 3.624652 2.345334 2.637198 3.612117 28 C 7.585788 4.080060 1.338127 4.022633 4.629492 29 C 7.818324 3.615868 2.346940 4.932893 5.117141 30 C 6.893005 2.343506 3.604914 4.785212 4.703496 31 C 5.569010 1.354866 4.063584 3.674895 3.686254 32 H 7.938012 6.962928 6.750751 4.709321 3.118317 33 H 6.803079 3.490007 4.763366 4.164095 2.137309 34 H 4.155389 4.775590 5.736701 0.973678 3.115576 35 H 2.840145 2.258812 6.215937 3.351978 4.126100 36 H 2.453393 7.187367 10.614227 6.052257 6.790028 37 H 4.428968 8.670646 11.367417 6.587847 7.206799 38 H 6.778196 10.749854 12.685380 7.987543 8.689531 39 H 7.116364 9.699277 9.771926 5.777976 7.314961 40 H 4.911458 7.319159 7.985855 3.600192 5.480129 41 H 6.564646 4.511359 2.593066 2.236711 3.702352 42 H 8.854114 4.505731 2.586258 5.975907 6.082568 43 H 7.323699 2.552231 4.506324 5.753586 5.442491 44 H 4.157418 2.306880 6.090244 3.354784 2.077653 45 H 3.481525 3.826090 6.745236 2.735491 2.035665 46 H 4.211305 4.651098 5.515742 2.569128 5.112879 47 H 3.483146 4.396276 6.601626 3.912397 5.936556 48 H 4.615685 3.492176 4.898667 3.310925 5.229952 6 7 8 9 10 6 N 0.000000 7 N 2.263744 0.000000 8 N 4.340925 6.321030 0.000000 9 N 8.993025 11.022198 7.623112 0.000000 10 C 1.320538 1.357571 5.615723 9.702683 0.000000 11 C 2.204919 1.317430 5.583138 11.157712 2.082320 12 C 2.418138 3.593574 3.333775 9.963908 3.456353 13 C 3.285295 4.348452 2.954338 9.976222 4.247199 14 C 4.581770 5.849105 2.474950 10.037555 5.682143 15 C 5.693165 6.839902 3.174213 10.358566 6.702226 16 C 4.650565 6.370745 1.302462 8.884039 5.912375 17 C 5.929119 7.971757 2.304217 7.761612 7.247789 18 C 5.119840 7.256062 1.376542 6.859483 6.414683 19 C 8.058830 10.155771 6.478372 1.161681 8.858991 20 C 5.473902 7.709437 2.456991 5.391625 6.673692 21 C 6.385280 8.648222 3.727502 4.830124 7.546602 22 C 7.093543 9.338877 4.870004 3.507953 8.134584 23 C 7.006337 9.182800 5.080917 2.591369 7.935293 24 C 6.179439 8.297346 4.239204 3.511986 7.101183 25 C 5.359308 7.519534 2.858665 4.834215 6.427605 26 C 4.036546 4.305238 4.417423 11.320497 4.632293 27 C 4.396390 4.328151 5.191098 11.506856 4.711851 28 C 5.485319 4.904274 6.542986 12.825742 5.567549 29 C 6.184028 5.421866 7.205744 13.902066 6.274121 30 C 5.934267 5.399149 6.674551 13.757523 6.213846 31 C 4.929903 4.865880 5.341739 12.530706 5.446238 32 H 2.098724 2.148592 6.224011 9.356961 1.081342 33 H 3.232979 2.146778 6.088780 12.118786 3.143447 34 H 3.106785 4.826209 1.962026 8.135855 4.194872 35 H 5.080185 6.129935 3.319110 10.934042 6.133310 36 H 6.794936 8.868342 3.346608 7.716542 8.101892 37 H 6.768266 9.004392 4.069461 5.634610 7.966574 38 H 7.928912 10.162218 5.831125 3.484761 8.942129 39 H 6.435635 8.413356 4.879528 3.492817 7.219672 40 H 4.950694 6.985965 2.505132 5.651391 5.987302 41 H 4.163603 4.335346 4.943212 10.708514 4.467610 42 H 7.129508 6.141864 8.281623 14.906371 7.096861 43 H 6.733361 6.106692 7.428057 14.660635 7.000889 44 H 3.250929 3.984228 4.059786 10.900541 4.122465 45 H 2.487700 4.185925 2.716032 9.138046 3.728567 46 H 5.559273 6.814753 2.986365 9.628102 6.538259 47 H 6.593574 7.846212 3.479706 10.549713 7.670495 48 H 6.047734 6.848006 4.177166 11.314877 6.911463 11 12 13 14 15 11 C 0.000000 12 C 2.523339 0.000000 13 C 3.324541 1.551580 0.000000 14 C 4.762067 2.547610 1.562565 0.000000 15 C 5.821609 3.911773 2.549828 1.531570 0.000000 16 C 5.411937 2.954069 2.511791 1.501193 2.480224 17 C 7.171013 4.752153 4.800040 3.910671 4.681103 18 C 6.593306 4.336843 4.250175 3.666151 4.352799 19 C 10.202567 8.887970 8.893222 8.907393 9.258950 20 C 7.271263 5.300824 5.255650 4.925305 5.481077 21 C 8.272290 6.345519 6.501988 6.139207 6.773102 22 C 9.127146 7.416761 7.563652 7.334273 7.885248 23 C 9.096232 7.600595 7.594223 7.530678 7.930733 24 C 8.191579 6.751444 6.558724 6.582057 6.864892 25 C 7.233978 5.558436 5.305902 5.221449 5.556725 26 C 3.230148 2.504390 1.521245 2.531912 2.999794 27 C 3.569362 3.558426 2.528497 3.625201 3.677404 28 C 4.230434 4.694212 3.802970 4.775332 4.685328 29 C 4.586097 5.051926 4.343673 5.125014 5.128771 30 C 4.320988 4.372160 3.842966 4.418882 4.665644 31 C 3.655498 3.097706 2.557481 3.116058 3.629454 32 H 3.125909 4.441762 5.175410 6.581341 7.545444 33 H 1.081469 2.862218 3.513111 4.834745 5.836098 34 H 4.224007 2.612021 1.920576 2.522189 3.114261 35 H 4.919281 2.756722 2.168362 1.093927 2.157342 36 H 8.097521 5.711066 5.859869 4.948280 5.682680 37 H 8.542785 6.506225 6.797178 6.307375 7.053581 38 H 9.975540 8.282198 8.528512 8.268677 8.867371 39 H 8.417299 7.205445 6.898229 7.057176 7.205169 40 H 6.666997 5.065555 4.581949 4.589888 4.777580 41 H 3.818409 3.793105 2.718152 3.868244 3.826090 42 H 5.414266 6.097485 5.427270 6.178245 6.098992 43 H 5.003281 5.053292 4.690720 5.090451 5.379772 44 H 2.758383 1.091996 2.186436 2.829795 4.238510 45 H 3.312811 1.091709 2.178387 2.733856 4.167904 46 H 5.954797 4.192809 2.758014 2.160472 1.092075 47 H 6.793756 4.714325 3.506126 2.173478 1.093144 48 H 5.798547 4.234376 2.812145 2.169777 1.092948 16 17 18 19 20 16 C 0.000000 17 C 2.431625 0.000000 18 C 2.227067 1.371083 0.000000 19 C 7.731642 6.613861 5.697822 0.000000 20 C 3.591269 2.536273 1.468003 4.229956 0.000000 21 C 4.719346 3.032417 2.501768 3.717421 1.401129 22 C 5.972996 4.409482 3.771987 2.451831 2.422358 23 C 6.318613 5.209021 4.268151 1.429691 2.800269 24 C 5.530914 4.941875 3.759079 2.453548 2.421994 25 C 4.147822 3.761087 2.481851 3.719767 1.400706 26 C 3.852794 6.226882 5.739583 10.265777 6.742914 27 C 4.873299 7.233904 6.554360 10.517401 7.367889 28 C 6.129283 8.526864 7.908948 11.856949 8.750607 29 C 6.570046 8.971561 8.541894 12.893542 9.534164 30 C 5.856047 8.186975 7.939916 12.698135 9.067031 31 C 4.508392 6.820052 6.580695 11.450527 7.731491 32 H 6.688355 7.830305 6.908358 8.609087 6.949198 33 H 5.700575 7.607655 7.159469 11.135217 7.986491 34 H 2.483698 4.219992 3.197976 7.076736 3.786531 35 H 2.118838 4.259068 4.327737 9.790386 5.694048 36 H 3.491327 1.080415 2.211993 6.608874 2.937774 37 H 4.827957 2.745154 2.728073 4.583858 2.160429 38 H 6.864505 5.076625 4.648528 2.669473 3.407033 39 H 6.172340 5.881502 4.629476 2.673085 3.406291 40 H 3.761125 4.026022 2.677750 4.596290 2.148620 41 H 4.897294 7.141879 6.286094 9.762308 6.913301 42 H 7.636832 10.040788 9.621065 13.913765 10.607308 43 H 6.494962 8.736887 8.632547 13.583173 9.834305 44 H 3.382089 5.117544 4.973153 9.809638 6.076230 45 H 2.537421 3.880328 3.478069 8.047241 4.407931 46 H 2.759034 4.803055 4.191008 8.565572 5.084167 47 H 2.698332 4.505225 4.412729 9.441814 5.596049 48 H 3.433144 5.713490 5.405742 10.231478 6.524706 21 22 23 24 25 21 C 0.000000 22 C 1.384470 0.000000 23 C 2.410874 1.401174 0.000000 24 C 2.785722 2.423089 1.400169 0.000000 25 C 2.412438 2.786956 2.411581 1.385469 0.000000 26 C 8.012617 9.050641 9.005962 7.897674 6.689827 27 C 8.695245 9.599922 9.356567 8.136425 7.054971 28 C 10.079058 10.984782 10.719838 9.480487 8.422936 29 C 10.824672 11.830388 11.693661 10.510550 9.371487 30 C 10.292286 11.397767 11.423614 10.334679 9.106902 31 C 8.933747 10.062808 10.147699 9.108524 7.848769 32 H 7.726437 8.140330 7.832290 7.055340 6.582326 33 H 9.019263 9.958158 9.980162 9.054280 8.016663 34 H 5.113345 5.994088 5.829282 4.705820 3.525481 35 H 6.797105 8.064155 8.390510 7.529007 6.155301 36 H 2.933290 4.254348 5.276153 5.284541 4.287144 37 H 1.085474 2.134146 3.389803 3.870899 3.400427 38 H 2.148706 1.084823 2.155047 3.404404 3.871727 39 H 3.870547 3.404774 2.154416 1.084845 2.148780 40 H 3.393078 3.871254 3.396392 2.145423 1.084331 41 H 8.258691 9.048294 8.672584 7.399967 6.420451 42 H 11.903673 12.898390 12.733776 11.531261 10.414142 43 H 11.011541 12.169489 12.280025 11.238539 9.978168 44 H 7.040189 8.188848 8.494662 7.714535 6.486099 45 H 5.352158 6.446381 6.739233 6.015118 4.828044 46 H 6.441330 7.424592 7.300439 6.139736 4.911876 47 H 6.796882 7.949331 8.099194 7.128032 5.817917 48 H 7.831948 8.930472 8.926171 7.808716 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.393973 0.000000 28 C 2.407486 1.386402 0.000000 29 C 2.822854 2.428168 1.386439 0.000000 30 C 2.442118 2.787224 2.384879 1.390764 0.000000 31 C 1.395195 2.381253 2.725472 2.394197 1.384453 32 H 5.611089 5.559956 6.390527 7.185607 7.225714 33 H 3.025417 3.438812 3.827231 3.878869 3.505822 34 H 3.193725 3.607728 4.993610 5.873781 5.631563 35 H 2.748954 4.031446 4.988162 5.038042 4.081620 36 H 7.280630 8.309372 9.596995 10.010472 9.180807 37 H 8.314913 9.137517 10.506042 11.136395 10.479792 38 H 10.029667 10.623277 12.008912 12.824294 12.346000 39 H 8.121610 8.175684 9.467890 10.592280 10.558271 40 H 5.868404 6.119171 7.467293 8.466211 8.293051 41 H 2.144722 1.082701 2.149710 3.405262 3.869822 42 H 3.906606 3.402539 2.144764 1.084039 2.166076 43 H 3.408519 3.871018 3.383735 2.166655 1.084409 44 H 2.715281 3.948691 4.877044 4.928563 4.004441 45 H 3.453035 4.474038 5.692951 6.109522 5.407964 46 H 3.322218 3.670090 4.771254 5.480232 5.254154 47 H 4.008784 4.737841 5.665858 5.992631 5.434442 48 H 2.662448 3.192133 3.949889 4.272546 3.887441 31 32 33 34 35 31 C 0.000000 32 H 6.490689 0.000000 33 H 3.052380 4.158300 0.000000 34 H 4.430697 4.822084 4.807997 0.000000 35 H 2.807429 7.106793 4.793440 3.519050 0.000000 36 H 7.816776 8.631926 8.543833 5.258444 5.204866 37 H 9.100175 8.215490 9.227716 5.649321 6.812209 38 H 10.996746 8.904176 10.812583 7.019743 8.936635 39 H 9.407809 7.080879 9.300965 4.984430 8.066232 40 H 7.091726 6.215110 7.405605 2.731280 5.606459 41 H 3.368341 5.172536 3.973034 3.164638 4.516588 42 H 3.389510 7.965298 4.643273 6.927134 6.047136 43 H 2.133479 8.032138 4.069645 6.551281 4.550119 44 H 2.775132 5.156358 2.734497 3.611847 2.594838 45 H 4.087966 4.572807 3.812798 2.518206 3.038887 46 H 4.258876 7.272722 6.122212 2.676425 3.059561 47 H 4.440094 8.506999 6.783170 3.933869 2.523630 48 H 3.087018 7.800533 5.645069 3.769957 2.476782 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718815 2.461841 0.000000 39 H 6.299365 4.955669 4.297978 0.000000 40 H 4.754571 4.294925 4.956039 2.478384 0.000000 41 H 8.218235 8.812563 10.093457 7.335914 5.439499 42 H 11.075731 12.220334 13.896802 11.572347 9.489736 43 H 9.680575 11.114263 13.085541 11.515772 9.207462 44 H 6.009797 7.058657 8.999846 8.225788 6.039325 45 H 4.786949 5.462740 7.270566 6.585524 4.511940 46 H 5.816253 6.879753 8.452535 6.364817 4.026423 47 H 5.399123 6.986972 8.883070 7.543773 5.151963 48 H 6.713374 8.115240 9.923409 8.071513 5.684130 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953655 2.529255 0.000000 44 H 4.433211 5.925506 4.483925 0.000000 45 H 4.548284 7.165843 6.054872 1.776248 0.000000 46 H 3.505812 6.443115 6.090478 4.754851 4.373848 47 H 4.904120 6.914601 6.016844 4.936815 4.823154 48 H 3.546388 5.176354 4.590519 4.427831 4.729109 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773241 1.774427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340548 0.0735380 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5152651064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4778495147 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000042 -0.000015 0.000026 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. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011087 -0.000000189 0.000001822 2 9 0.000004572 0.000001640 -0.000000287 3 9 0.000003860 -0.000001623 -0.000001751 4 8 0.000008631 -0.000004749 -0.000000592 5 7 0.000001543 -0.000002492 0.000003916 6 7 -0.000001840 0.000009404 -0.000007989 7 7 0.000014014 -0.000002782 0.000016168 8 7 -0.000005466 -0.000002091 0.000001761 9 7 -0.000000364 0.000001269 0.000002978 10 6 0.000001571 0.000001911 -0.000001449 11 6 -0.000008918 -0.000006681 0.000004280 12 6 -0.000001303 0.000008823 0.000004972 13 6 -0.000016550 -0.000008085 -0.000004679 14 6 -0.000001191 -0.000003126 0.000003091 15 6 0.000003266 0.000007647 -0.000004784 16 6 0.000015855 0.000000643 -0.000006220 17 6 0.000006273 -0.000007488 0.000007173 18 6 0.000005599 0.000003541 -0.000004165 19 6 0.000010784 -0.000006824 0.000004334 20 6 -0.000004728 -0.000001566 -0.000004140 21 6 0.000001138 0.000000764 -0.000005351 22 6 -0.000005682 0.000000452 0.000002839 23 6 -0.000007407 0.000003026 -0.000001647 24 6 -0.000000753 -0.000000159 -0.000007977 25 6 -0.000007804 0.000003466 0.000003987 26 6 -0.000001273 0.000003550 -0.000011017 27 6 -0.000004356 0.000003708 0.000004122 28 6 0.000002706 -0.000000640 0.000003374 29 6 -0.000006029 0.000003849 0.000001920 30 6 -0.000002879 -0.000001505 0.000007666 31 6 0.000004341 -0.000001961 -0.000004157 32 1 -0.000010120 0.000000352 -0.000004607 33 1 -0.000006085 0.000003074 -0.000007080 34 1 -0.000001111 -0.000001948 0.000001480 35 1 0.000004653 -0.000000154 0.000000528 36 1 -0.000000204 0.000001702 -0.000005438 37 1 -0.000001149 0.000000786 0.000001914 38 1 0.000000745 -0.000000937 0.000002705 39 1 0.000003118 0.000000111 0.000001030 40 1 0.000003457 0.000000367 -0.000001959 41 1 0.000003592 0.000000193 0.000000634 42 1 0.000001577 0.000000306 -0.000001520 43 1 0.000002489 -0.000002237 0.000000571 44 1 0.000001785 0.000002882 0.000001851 45 1 0.000000425 -0.000000997 -0.000003249 46 1 0.000002041 -0.000001326 0.000001990 47 1 -0.000001670 -0.000003285 -0.000001009 48 1 -0.000000069 -0.000000618 0.000003961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016550 RMS 0.000004924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013958 RMS 0.000002954 Search for a local minimum. Step number 240 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= 5.08D-09 DEPred=-1.46D-11 R=-3.47D+02 Trust test=-3.47D+02 RLast= 4.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00204 0.00278 0.00335 0.00392 0.00457 Eigenvalues --- 0.00659 0.00711 0.00884 0.01188 0.01407 Eigenvalues --- 0.01599 0.01691 0.01746 0.01857 0.01931 Eigenvalues --- 0.01957 0.02049 0.02076 0.02146 0.02166 Eigenvalues --- 0.02176 0.02187 0.02199 0.02228 0.02242 Eigenvalues --- 0.02280 0.02312 0.02377 0.02588 0.02622 Eigenvalues --- 0.02878 0.02962 0.03323 0.04298 0.04588 Eigenvalues --- 0.04842 0.04962 0.05029 0.05262 0.05488 Eigenvalues --- 0.05568 0.05645 0.05722 0.06334 0.06611 Eigenvalues --- 0.07093 0.07795 0.08376 0.09092 0.10916 Eigenvalues --- 0.11313 0.12561 0.12748 0.13493 0.14003 Eigenvalues --- 0.14093 0.14498 0.14788 0.15016 0.15150 Eigenvalues --- 0.15479 0.15702 0.15852 0.15978 0.16515 Eigenvalues --- 0.17656 0.18334 0.18560 0.18780 0.19294 Eigenvalues --- 0.20126 0.20899 0.21072 0.21413 0.21868 Eigenvalues --- 0.22193 0.22353 0.22726 0.23092 0.23376 Eigenvalues --- 0.24104 0.24757 0.24860 0.25410 0.26173 Eigenvalues --- 0.27045 0.27886 0.28070 0.29567 0.29980 Eigenvalues --- 0.30714 0.32060 0.32877 0.32909 0.33542 Eigenvalues --- 0.34007 0.34278 0.34600 0.34752 0.35058 Eigenvalues --- 0.35219 0.35350 0.35537 0.35675 0.35926 Eigenvalues --- 0.36008 0.36309 0.36843 0.36959 0.37398 Eigenvalues --- 0.37460 0.37802 0.38448 0.39404 0.41833 Eigenvalues --- 0.42602 0.43444 0.43883 0.44328 0.45138 Eigenvalues --- 0.45500 0.46070 0.46717 0.47116 0.47127 Eigenvalues --- 0.47735 0.48660 0.49231 0.50233 0.50501 Eigenvalues --- 0.51576 0.52479 0.53762 0.55196 0.56391 Eigenvalues --- 0.59831 0.63002 1.22946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.93090593D-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=T Rises=F RFO-DIIS coefs: 0.00970 0.99030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28323 0.00001 0.00004 0.00000 0.00004 3.28328 R2 3.24200 0.00000 0.00001 0.00000 0.00001 3.24201 R3 2.56033 -0.00000 -0.00001 0.00000 -0.00001 2.56032 R4 2.52869 0.00000 0.00001 0.00000 0.00001 2.52870 R5 2.64237 0.00001 0.00003 0.00000 0.00003 2.64240 R6 1.83998 0.00000 0.00001 -0.00000 0.00001 1.83999 R7 2.54708 -0.00001 -0.00002 -0.00000 -0.00002 2.54706 R8 2.54725 -0.00000 -0.00000 0.00000 -0.00000 2.54724 R9 2.71969 -0.00000 -0.00001 -0.00000 -0.00001 2.71968 R10 2.49546 -0.00001 -0.00001 -0.00000 -0.00001 2.49545 R11 2.56544 -0.00001 -0.00003 -0.00000 -0.00003 2.56541 R12 2.48958 0.00001 0.00003 0.00000 0.00003 2.48961 R13 2.46130 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60129 -0.00000 -0.00001 -0.00000 -0.00001 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04344 -0.00001 -0.00003 -0.00000 -0.00003 2.04341 R17 2.04368 0.00001 0.00002 0.00000 0.00002 2.04370 R18 2.93206 0.00001 0.00004 0.00000 0.00004 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06303 -0.00000 -0.00001 -0.00000 -0.00001 2.06302 R21 2.95282 -0.00001 -0.00003 -0.00000 -0.00003 2.95279 R22 2.87474 0.00000 0.00001 -0.00000 0.00001 2.87474 R23 2.89425 -0.00000 -0.00001 0.00000 -0.00001 2.89424 R24 2.83684 -0.00000 -0.00001 0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00001 0.00000 -0.00001 2.06722 R26 2.06372 0.00000 0.00001 0.00000 0.00001 2.06373 R27 2.06574 0.00000 0.00001 0.00000 0.00001 2.06575 R28 2.06537 -0.00000 -0.00001 -0.00000 -0.00001 2.06536 R29 2.59097 -0.00000 -0.00001 -0.00000 -0.00001 2.59096 R30 2.04169 -0.00000 -0.00001 -0.00000 -0.00001 2.04168 R31 2.77412 -0.00001 -0.00002 0.00000 -0.00002 2.77411 R32 2.70172 0.00001 0.00003 0.00000 0.00004 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 -0.00000 -0.00001 2.64694 R35 2.61627 0.00000 0.00001 -0.00000 0.00001 2.61628 R36 2.05125 0.00000 0.00001 -0.00000 0.00001 2.05125 R37 2.64784 0.00000 0.00001 0.00000 0.00001 2.64784 R38 2.05002 0.00000 0.00001 0.00000 0.00001 2.05002 R39 2.64594 0.00001 0.00001 0.00000 0.00001 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05006 0.00000 0.00001 -0.00000 0.00001 2.05007 R42 2.04909 0.00000 0.00001 -0.00000 0.00001 2.04910 R43 2.63423 -0.00000 -0.00001 -0.00000 -0.00001 2.63422 R44 2.63654 -0.00001 -0.00002 -0.00000 -0.00002 2.63652 R45 2.61992 -0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00001 0.00000 0.00001 2.04601 R47 2.61999 0.00000 0.00001 0.00000 0.00001 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61624 -0.00001 -0.00002 -0.00000 -0.00002 2.61622 R51 2.04924 -0.00000 -0.00001 -0.00000 -0.00001 2.04923 A1 1.56257 -0.00000 -0.00001 -0.00000 -0.00001 1.56256 A2 1.86338 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91553 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 -0.00000 0.00000 2.26390 A6 1.78350 0.00001 0.00001 0.00000 0.00001 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96239 0.00000 0.00001 0.00000 0.00001 1.96240 A9 2.01404 0.00000 0.00000 -0.00000 0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92746 -0.00000 -0.00001 -0.00000 -0.00002 1.92745 A13 2.14416 0.00000 0.00001 -0.00000 0.00001 2.14417 A14 2.21156 0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95208 0.00000 0.00001 0.00000 0.00001 1.95209 A16 1.91237 -0.00000 -0.00002 -0.00000 -0.00002 1.91235 A17 1.85490 0.00000 -0.00000 -0.00000 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D115 -0.00108 0.00000 0.00001 0.00000 0.00001 -0.00107 D116 3.13831 0.00000 0.00001 0.00000 0.00001 3.13833 D117 -0.00044 -0.00000 -0.00001 0.00000 -0.00001 -0.00046 D118 3.14121 -0.00000 -0.00001 0.00000 -0.00001 3.14120 D119 -3.13980 -0.00000 -0.00002 -0.00000 -0.00002 -3.13982 D120 0.00185 -0.00000 -0.00001 -0.00000 -0.00001 0.00184 D121 3.13384 -0.00000 -0.00003 0.00000 -0.00003 3.13380 D122 0.00105 -0.00000 -0.00002 -0.00000 -0.00002 0.00103 D123 -0.00782 -0.00000 -0.00004 0.00000 -0.00004 -0.00786 D124 -3.14060 -0.00000 -0.00002 -0.00000 -0.00002 -3.14063 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000460 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-5.062912D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932648 6.655188 2 9 0 -2.048455 10.786326 2.831785 3 9 0 2.369581 9.510059 -0.033306 4 8 0 1.063258 8.401863 4.432470 5 7 0 1.116164 11.122829 5.115052 6 7 0 2.082065 10.826784 6.007283 7 7 0 2.796607 12.409248 4.554803 8 7 0 -0.504010 7.371633 6.474173 9 7 0 3.790340 4.335412 11.992562 10 6 0 3.063917 11.625407 5.630486 11 6 0 1.562605 12.059141 4.254261 12 6 0 -0.124543 10.393505 5.118205 13 6 0 -0.076256 9.167879 4.167953 14 6 0 -1.366548 8.305739 4.350767 15 6 0 -1.345553 7.084257 3.427064 16 6 0 -1.491310 7.859258 5.778579 17 6 0 -2.204456 7.262017 8.025256 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001858 4.798008 11.275760 20 6 0 0.115776 6.469316 8.673839 21 6 0 -0.119572 6.404951 10.053562 22 6 0 0.820873 5.856410 10.908800 23 6 0 2.028331 5.364756 10.395356 24 6 0 2.278116 5.434461 9.019407 25 6 0 1.329002 5.981847 8.171422 26 6 0 0.036604 9.654008 2.730893 27 6 0 1.163759 9.344265 1.971466 28 6 0 1.277953 9.821954 0.674978 29 6 0 0.301309 10.612546 0.089008 30 6 0 -0.827807 10.929824 0.836438 31 6 0 -0.939404 10.449648 2.130138 32 1 0 4.007951 11.647154 6.157360 33 1 0 0.960240 12.445479 3.443397 34 1 0 0.944305 8.018627 5.319620 35 1 0 -2.230680 8.930544 4.106713 36 1 0 -2.751817 7.052550 8.932891 37 1 0 -1.038896 6.806117 10.468494 38 1 0 0.634299 5.812724 11.976568 39 1 0 3.215048 5.056912 8.623791 40 1 0 1.516987 6.032262 7.104697 41 1 0 1.949468 8.739794 2.406810 42 1 0 0.429793 10.968731 -0.926753 43 1 0 -1.624430 11.544377 0.431902 44 1 0 -0.941867 11.060918 4.837145 45 1 0 -0.279912 10.058416 6.145529 46 1 0 -0.449797 6.490516 3.621300 47 1 0 -2.227592 6.459941 3.592031 48 1 0 -1.333202 7.398126 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234455 4.783068 0.000000 5 N 5.422776 3.916804 5.538743 2.805775 0.000000 6 N 5.875160 5.210242 6.189116 3.065656 1.347844 7 N 7.611285 5.392336 5.444116 4.367906 2.189211 8 N 2.554530 5.226130 7.428168 2.772410 4.306233 9 N 9.348537 12.634305 13.168791 9.007109 10.025986 10 C 7.164597 5.888390 6.085667 3.978582 2.076536 11 C 6.596581 4.084513 5.052946 3.695509 1.347943 12 C 4.077577 3.013878 5.791304 2.418210 1.439193 13 C 4.024880 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987577 5.884653 2.433078 3.831969 15 C 3.720674 3.814937 5.626802 2.923918 5.021894 16 C 1.737434 4.190673 7.170051 2.938068 4.229667 17 C 1.715597 6.278315 9.534986 4.988519 5.865294 18 C 2.543125 6.299274 8.794429 4.084575 5.260347 19 C 8.189819 11.518088 12.267771 7.973492 9.028485 20 C 3.982412 7.579583 9.494216 4.756225 5.943141 21 C 4.703171 8.664358 10.843546 6.081399 6.940770 22 C 6.076481 9.888139 11.639473 6.962825 7.835169 23 C 6.764798 10.159785 11.227511 6.761021 7.865689 24 C 6.291201 9.254639 9.928267 5.596548 6.996545 25 C 4.975424 7.937378 8.991589 4.461711 5.984680 26 C 5.246049 2.374825 3.619987 2.348882 3.001183 27 C 6.417182 3.624638 2.345338 2.637188 3.612158 28 C 7.585798 4.080052 1.338132 4.022623 4.629548 29 C 7.818350 3.615856 2.346953 4.932884 5.117177 30 C 6.893056 2.343497 3.604925 4.785202 4.703489 31 C 5.569078 1.354863 4.063583 3.674889 3.686223 32 H 7.937946 6.962796 6.750984 4.709393 3.118294 33 H 6.803118 3.489857 4.763444 4.164097 2.137322 34 H 4.155319 4.775573 5.736690 0.973682 3.115678 35 H 2.840152 2.258888 6.215948 3.351961 4.126041 36 H 2.453374 7.187441 10.614178 6.052209 6.790018 37 H 4.428949 8.670675 11.367358 6.587795 7.206776 38 H 6.778182 10.749928 12.685369 7.987557 8.689638 39 H 7.116376 9.699380 9.771932 5.778068 7.315183 40 H 4.911494 7.319240 7.985805 3.600233 5.480257 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586262 5.975898 6.082619 43 H 7.323766 2.552230 4.506329 5.753573 5.442468 44 H 4.157467 2.306818 6.090332 3.354826 2.077632 45 H 3.481523 3.826029 6.745259 2.735479 2.035653 46 H 4.211268 4.651132 5.515676 2.569159 5.112910 47 H 3.483165 4.396325 6.601538 3.912428 5.936566 48 H 4.615688 3.492190 4.898576 3.310919 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321046 0.000000 9 N 8.993314 11.022459 7.623168 0.000000 10 C 1.320533 1.357555 5.615738 9.702976 0.000000 11 C 2.204910 1.317445 5.583157 11.157961 2.082320 12 C 2.418122 3.593573 3.333820 9.964115 3.456342 13 C 3.285339 4.348502 2.954340 9.976363 4.247251 14 C 4.581774 5.849126 2.474951 10.037631 5.682156 15 C 5.693208 6.839943 3.174217 10.358635 6.702279 16 C 4.650541 6.370736 1.302456 8.884081 5.912352 17 C 5.929085 7.971742 2.304212 7.761579 7.247749 18 C 5.119832 7.256052 1.376535 6.859499 6.414663 19 C 8.059096 10.156002 6.478418 1.161681 8.859253 20 C 5.473970 7.709482 2.456998 5.391650 6.673740 21 C 6.385310 8.648239 3.727504 4.830127 7.546613 22 C 7.093666 9.338977 4.870023 3.507949 8.134690 23 C 7.006556 9.182984 5.080943 2.591387 7.935502 24 C 6.179682 8.297540 4.239230 3.512034 7.101414 25 C 5.359480 7.519660 2.858687 4.834257 6.427757 26 C 4.036589 4.305301 4.417425 11.320624 4.632352 27 C 4.396472 4.328273 5.191059 11.506950 4.711967 28 C 5.485414 4.904431 6.542945 12.825831 5.567690 29 C 6.184090 5.421990 7.205719 13.902171 6.274223 30 C 5.934274 5.399195 6.674551 13.757640 6.213875 31 C 4.929885 4.865883 5.341759 12.530833 5.446231 32 H 2.098706 2.148565 6.224006 9.357271 1.081327 33 H 3.232983 2.146807 6.088805 12.119030 3.143459 34 H 3.106948 4.826336 1.961940 8.135978 4.195028 35 H 5.080124 6.129908 3.319105 10.934099 6.133264 36 H 6.794884 8.868308 3.346602 7.716492 8.101832 37 H 6.768203 9.004327 4.069460 5.634597 7.966490 38 H 7.929010 10.162299 5.831149 3.484724 8.942209 39 H 6.435929 8.413596 4.879567 3.492871 7.219961 40 H 4.950866 6.986082 2.505175 5.651430 5.987450 41 H 4.163714 4.335483 4.943163 10.708596 4.467756 42 H 7.129587 6.142015 8.281595 14.906472 7.096986 43 H 6.733344 6.106709 7.428067 14.660757 7.000889 44 H 3.250878 3.984206 4.059853 10.900743 4.122420 45 H 2.487657 4.185904 2.716069 9.138246 3.728529 46 H 5.559358 6.814834 2.986334 9.628150 6.538358 47 H 6.593626 7.846258 3.479750 10.549789 7.670555 48 H 6.047747 6.848024 4.177153 11.314936 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954074 2.511769 1.501186 2.480221 17 C 7.171022 4.752179 4.800035 3.910668 4.681099 18 C 6.593313 4.336875 4.250169 3.666146 4.352801 19 C 10.202791 8.888164 8.893340 8.907451 9.258993 20 C 7.271322 5.300901 5.255676 4.925311 5.481084 21 C 8.272331 6.345576 6.502003 6.139203 6.773106 22 C 9.127262 7.416875 7.563708 7.334291 7.885264 23 C 9.096414 7.600758 7.594313 7.530714 7.930756 24 C 8.191761 6.751612 6.558817 6.582098 6.864918 25 C 7.234101 5.558566 5.305970 5.221482 5.556752 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569423 3.558453 2.528498 3.625197 3.677370 28 C 4.230520 4.694245 3.802969 4.775324 4.685269 29 C 4.586157 5.051945 4.343663 5.125007 5.128703 30 C 4.320988 4.372155 3.842950 4.418888 4.665596 31 C 3.655464 3.097691 2.557468 3.116085 3.629439 32 H 3.125898 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862226 3.513114 4.834740 5.836065 34 H 4.224102 2.612097 1.920590 2.522133 3.114205 35 H 4.919237 2.756661 2.168322 1.093923 2.157348 36 H 8.097517 5.711076 5.859854 4.948265 5.682668 37 H 8.542760 6.506227 6.797162 6.307361 7.053590 38 H 9.975646 8.282303 8.528566 8.268698 8.867392 39 H 8.417515 7.205638 6.898349 7.057239 7.205219 40 H 6.667108 5.065689 4.582028 4.589946 4.777637 41 H 3.818481 3.793144 2.718168 3.868246 3.826079 42 H 5.414348 6.097515 5.427263 6.178235 6.098911 43 H 5.003260 5.053277 4.690700 5.090460 5.379725 44 H 2.758366 1.091995 2.186480 2.829828 4.238529 45 H 3.312803 1.091704 2.178380 2.733830 4.167885 46 H 5.954829 4.192832 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234341 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453571 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265877 6.742932 27 C 4.873268 7.233879 6.554316 10.517459 7.367862 28 C 6.129253 8.526843 7.908904 11.857001 8.750578 29 C 6.570030 8.971563 8.541871 12.893613 9.534154 30 C 5.856054 8.187007 7.939919 12.698226 9.067046 31 C 4.508419 6.820100 6.580716 11.450633 7.731524 32 H 6.688311 7.830228 6.908310 8.609358 6.949223 33 H 5.700579 7.607695 7.159495 11.135436 7.986562 34 H 2.483599 4.219908 3.197894 7.076829 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745138 2.728080 4.583872 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762350 6.913258 42 H 7.636815 10.040791 9.621040 13.913831 10.607295 43 H 6.494981 8.736937 8.632566 13.583274 9.834333 44 H 3.382131 5.117601 4.973207 9.809831 6.076318 45 H 2.537407 3.880347 3.478099 8.047434 4.408011 46 H 2.758995 4.803007 4.190970 8.565587 5.084139 47 H 2.698368 4.505257 4.412775 9.441868 5.596091 48 H 3.433132 5.713484 5.405731 10.231508 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006035 7.897744 6.689874 27 C 8.695215 9.599929 9.356597 8.136450 7.054971 28 C 10.079029 10.984788 10.719862 9.480502 8.422928 29 C 10.824663 11.830413 11.693705 10.510582 9.371496 30 C 10.292300 11.397813 11.423678 10.334735 9.106937 31 C 8.933775 10.062868 10.147779 9.108598 7.848823 32 H 7.726417 8.140415 7.832499 7.055579 6.582471 33 H 9.019327 9.958288 9.980341 9.054449 8.016779 34 H 5.113315 5.994109 5.829343 4.705888 3.525512 35 H 6.797088 8.064159 8.390534 7.529037 6.155323 36 H 2.933258 4.254302 5.276104 5.284499 4.287111 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258645 9.048284 8.672599 7.399977 6.420436 42 H 11.903664 12.898414 12.733814 11.531285 10.414144 43 H 11.011569 12.169547 12.280099 11.238602 9.978210 44 H 7.040256 8.188965 8.494825 7.714701 6.486232 45 H 5.352218 6.446498 6.739397 6.015284 4.828174 46 H 6.441301 7.424577 7.300431 6.139733 4.911872 47 H 6.796922 7.949371 8.099231 7.128073 5.817968 48 H 7.831939 8.930475 8.926181 7.808727 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560075 6.390677 7.185715 7.225740 33 H 3.025405 3.438826 3.827266 3.878886 3.505788 34 H 3.193729 3.607716 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081650 36 H 7.280636 8.309340 9.596968 10.010466 9.180829 37 H 8.314905 9.137470 10.505999 11.136372 10.479791 38 H 10.029717 10.623285 12.008921 12.824323 12.346051 39 H 8.121701 8.175732 9.467924 10.592330 10.558344 40 H 5.868453 6.119166 7.467275 8.466213 8.293084 41 H 2.144730 1.082704 2.149708 3.405266 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322212 3.670068 4.771207 5.480180 5.254123 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662393 3.192078 3.949807 4.272451 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822234 4.808065 0.000000 35 H 2.807475 7.106732 4.793404 3.518987 0.000000 36 H 7.816813 8.631827 8.543864 5.258360 5.204848 37 H 9.100186 8.215363 9.227727 5.649262 6.812179 38 H 10.996808 8.904229 10.812710 7.019763 8.936639 39 H 9.407900 7.081191 9.301159 4.984533 8.066285 40 H 7.091783 6.215252 7.405703 2.731320 5.606510 41 H 3.368342 5.172690 3.973057 3.164632 4.516601 42 H 3.389503 7.965433 4.643314 6.927122 6.047157 43 H 2.133472 8.032133 4.069596 6.551268 4.550154 44 H 2.775165 5.156291 2.734512 3.611919 2.594814 45 H 4.087952 4.572746 3.812816 2.518248 3.038808 46 H 4.258873 7.272829 6.122209 2.676366 3.059560 47 H 4.440081 8.507061 6.783143 3.933828 2.523646 48 H 3.086974 7.800567 5.644995 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812500 10.093447 7.335949 5.439477 42 H 11.075726 12.220313 13.896832 11.572387 9.489727 43 H 9.680617 11.114277 13.085604 11.515850 9.207503 44 H 6.009832 7.058671 8.999956 8.225977 6.039464 45 H 4.786955 5.462741 7.270675 6.585710 4.512069 46 H 5.816200 6.879731 8.452525 6.364842 4.026449 47 H 5.399146 6.987029 8.883117 7.543833 5.152049 48 H 6.713361 8.115236 9.923417 8.071547 5.684164 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483949 0.000000 45 H 4.548287 7.165858 6.054861 1.776249 0.000000 46 H 3.505810 6.443049 6.090446 4.754891 4.373843 47 H 4.904111 6.914499 6.016786 4.936840 4.823156 48 H 3.546364 5.176247 4.590448 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086722488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712568645 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000047 0.000012 -0.000022 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000168 -0.000000779 -0.000000711 2 9 0.000000051 -0.000000331 -0.000000300 3 9 0.000000838 0.000000834 0.000000376 4 8 0.000000245 0.000000245 0.000000121 5 7 -0.000000545 0.000000158 0.000000228 6 7 -0.000000494 0.000000315 0.000000525 7 7 -0.000000590 0.000000663 0.000000588 8 7 -0.000000062 -0.000000246 -0.000000144 9 7 -0.000000324 0.000000393 0.000000162 10 6 -0.000000863 0.000000560 0.000000800 11 6 -0.000000609 0.000000379 0.000000565 12 6 -0.000000448 -0.000000162 0.000000036 13 6 0.000000178 0.000000079 -0.000000080 14 6 0.000000141 -0.000000301 -0.000000283 15 6 0.000000680 -0.000000240 -0.000000413 16 6 0.000000219 -0.000000541 -0.000000211 17 6 -0.000000072 -0.000000759 -0.000000538 18 6 0.000000094 -0.000000421 -0.000000486 19 6 -0.000000286 0.000000232 0.000000178 20 6 -0.000000073 -0.000000283 -0.000000296 21 6 -0.000000373 -0.000000417 -0.000000257 22 6 -0.000000116 -0.000000413 -0.000000147 23 6 -0.000000105 -0.000000008 0.000000037 24 6 -0.000000006 0.000000191 0.000000345 25 6 0.000000092 0.000000029 -0.000000016 26 6 0.000000226 0.000000098 0.000000035 27 6 0.000000494 0.000000417 0.000000291 28 6 0.000000557 0.000000501 0.000000314 29 6 0.000000487 0.000000422 0.000000058 30 6 0.000000188 0.000000136 0.000000014 31 6 -0.000000004 -0.000000048 -0.000000041 32 1 -0.000000869 0.000000771 0.000000820 33 1 -0.000000523 0.000000313 0.000000398 34 1 0.000000149 0.000000146 0.000000104 35 1 0.000000192 -0.000000493 -0.000000425 36 1 -0.000000356 -0.000000967 -0.000000572 37 1 -0.000000534 -0.000000665 -0.000000346 38 1 -0.000000567 -0.000000378 -0.000000147 39 1 0.000000161 0.000000438 0.000000272 40 1 0.000000239 0.000000137 0.000000114 41 1 0.000000470 0.000000607 0.000000273 42 1 0.000000600 0.000000492 0.000000172 43 1 0.000000222 -0.000000085 -0.000000135 44 1 -0.000000448 -0.000000249 -0.000000046 45 1 -0.000000469 -0.000000176 0.000000027 46 1 0.000000772 -0.000000025 -0.000000281 47 1 0.000000808 -0.000000420 -0.000000600 48 1 0.000000800 -0.000000150 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000967 RMS 0.000000412 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 0.000000049 Search for a local minimum. Step number 241 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 157 159 160 161 162 163 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 198 199 200 201 203 204 205 206 207 208 209 211 212 213 214 215 216 217 218 220 222 223 224 225 226 229 230 231 232 234 235 236 238 240 241 DE= -5.07D-09 DEPred=-5.06D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.93D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00007 0.00228 0.00303 0.00390 Eigenvalues --- 0.00511 0.00623 0.00702 0.01153 0.01328 Eigenvalues --- 0.01388 0.01576 0.01667 0.01757 0.01796 Eigenvalues --- 0.01907 0.01967 0.02029 0.02064 0.02096 Eigenvalues --- 0.02140 0.02153 0.02179 0.02199 0.02227 Eigenvalues --- 0.02245 0.02281 0.02302 0.02402 0.02610 Eigenvalues --- 0.02812 0.02936 0.03083 0.03748 0.04174 Eigenvalues --- 0.04222 0.04593 0.04877 0.04994 0.05188 Eigenvalues --- 0.05373 0.05534 0.05550 0.05873 0.06390 Eigenvalues --- 0.06559 0.07787 0.07894 0.08522 0.09729 Eigenvalues --- 0.11243 0.11733 0.12312 0.12767 0.12854 Eigenvalues --- 0.13387 0.14121 0.14514 0.14727 0.14922 Eigenvalues --- 0.15343 0.15441 0.15632 0.15845 0.15964 Eigenvalues --- 0.16989 0.17192 0.18272 0.18463 0.18907 Eigenvalues --- 0.19641 0.20416 0.20720 0.21444 0.21505 Eigenvalues --- 0.22158 0.22380 0.22434 0.23048 0.23212 Eigenvalues --- 0.23416 0.23783 0.24663 0.24804 0.25586 Eigenvalues --- 0.27079 0.27783 0.28465 0.29128 0.29368 Eigenvalues --- 0.29914 0.30347 0.31564 0.32342 0.32842 Eigenvalues --- 0.33158 0.33950 0.34509 0.34758 0.34827 Eigenvalues --- 0.34975 0.35207 0.35430 0.35627 0.35715 Eigenvalues --- 0.35920 0.36184 0.36616 0.36837 0.36962 Eigenvalues --- 0.37684 0.37963 0.38381 0.39002 0.40190 Eigenvalues --- 0.41400 0.42414 0.43548 0.43791 0.44263 Eigenvalues --- 0.45171 0.45311 0.46466 0.46659 0.47793 Eigenvalues --- 0.48178 0.48927 0.49253 0.49977 0.51746 Eigenvalues --- 0.52285 0.53310 0.55345 0.55697 0.57425 Eigenvalues --- 0.61575 0.79883 1.26875 Eigenvalue 1 is 1.84D-06 Eigenvector: D65 D76 D67 D63 D75 1 0.33747 0.33303 0.33091 0.32253 0.31773 D74 D73 D66 D68 D64 1 0.28185 0.26654 0.22996 0.22340 0.21503 Eigenvalue 2 is 7.37D-05 Eigenvector: D60 D61 D57 D62 D58 1 0.25895 0.25652 0.22454 0.22434 0.22211 D107 D54 D55 D59 D30 1 -0.19600 0.19282 0.19039 0.18993 0.15863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.09583222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85252 0.00781 0.13967 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 -0.00000 0.00001 0.00000 3.28328 R2 3.24201 0.00000 -0.00000 0.00001 0.00001 3.24202 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49544 R11 2.56541 0.00000 0.00000 0.00001 0.00001 2.56541 R12 2.48961 0.00000 -0.00000 0.00001 0.00001 2.48962 R13 2.46128 -0.00000 0.00000 -0.00001 -0.00001 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 0.00001 0.00001 2.93211 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87475 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 0.00000 0.00000 0.00001 0.00001 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70175 R33 2.64775 0.00000 0.00000 0.00001 0.00001 2.64776 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05126 R37 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 -0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04909 R43 2.63422 0.00000 0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 -0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R50 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2.07586 0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 -0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 -0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.07824 0.00000 -0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 -0.00000 -0.00001 -0.00001 2.05298 A83 2.14572 -0.00000 -0.00000 0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00001 -0.00001 3.14456 D1 -0.00055 0.00000 -0.00000 -0.00001 -0.00001 -0.00056 D2 3.13027 0.00000 0.00000 -0.00002 -0.00002 3.13025 D3 0.00785 0.00000 -0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00001 0.00001 -3.10851 D5 1.17169 -0.00000 -0.00000 0.00000 0.00000 1.17169 D6 -0.94570 0.00000 -0.00000 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3.13746 D97 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13561 -0.00000 0.00000 0.00001 0.00001 -3.13560 D99 3.13955 0.00000 -0.00000 -0.00001 -0.00001 3.13954 D100 0.00408 0.00000 -0.00000 0.00001 0.00001 0.00409 D101 -3.10974 0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00001 -0.00001 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00001 -0.00001 3.12783 D105 -0.02519 0.00000 -0.00000 0.00003 0.00003 -0.02516 D106 3.10742 -0.00000 -0.00000 -0.00001 -0.00001 3.10741 D107 -3.13269 0.00000 -0.00000 0.00004 0.00004 -3.13265 D108 -0.00008 -0.00000 -0.00000 0.00001 0.00001 -0.00007 D109 -3.14120 -0.00000 -0.00000 0.00001 0.00001 -3.14120 D110 0.00206 0.00000 -0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 -0.00000 0.00001 0.00001 0.01285 D112 -3.12708 0.00000 -0.00000 0.00001 0.00001 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00159 0.00000 0.00000 -0.00001 -0.00001 -0.00160 D115 -0.00107 -0.00000 -0.00000 0.00001 0.00001 -0.00107 D116 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00001 -0.00001 -0.00047 D118 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14119 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00001 -0.00001 0.00184 D121 3.13380 -0.00000 0.00000 -0.00003 -0.00003 3.13377 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00104 D123 -0.00786 -0.00000 0.00000 -0.00003 -0.00003 -0.00789 D124 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.088741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989609 7.932664 6.655208 2 9 0 -2.048475 10.786307 2.831744 3 9 0 2.369627 9.510085 -0.033261 4 8 0 1.063253 8.401898 4.432495 5 7 0 1.116150 11.122849 5.115050 6 7 0 2.082013 10.826834 6.007333 7 7 0 2.796646 12.409209 4.554794 8 7 0 -0.504025 7.371665 6.474197 9 7 0 3.790367 4.335375 11.992499 10 6 0 3.063895 11.625414 5.630531 11 6 0 1.562643 12.059110 4.254232 12 6 0 -0.124569 10.393544 5.118185 13 6 0 -0.076267 9.167894 4.167959 14 6 0 -1.366555 8.305743 4.350781 15 6 0 -1.345548 7.084259 3.427084 16 6 0 -1.491324 7.859279 5.778599 17 6 0 -2.204473 7.262024 8.025278 18 6 0 -0.879884 7.033840 7.754608 19 6 0 3.001877 4.797972 11.275708 20 6 0 0.115771 6.469321 8.673844 21 6 0 -0.119558 6.404950 10.053573 22 6 0 0.820900 5.856397 10.908793 23 6 0 2.028342 5.364731 10.395325 24 6 0 2.278103 5.434438 9.019372 25 6 0 1.328985 5.981843 8.171407 26 6 0 0.036597 9.654004 2.730891 27 6 0 1.163774 9.344289 1.971492 28 6 0 1.277978 9.821960 0.674998 29 6 0 0.301321 10.612514 0.088996 30 6 0 -0.827816 10.929776 0.836405 31 6 0 -0.939420 10.449610 2.130109 32 1 0 4.007911 11.647171 6.157434 33 1 0 0.960314 12.445420 3.443327 34 1 0 0.944307 8.018679 5.319655 35 1 0 -2.230680 8.930547 4.106718 36 1 0 -2.751836 7.052543 8.932913 37 1 0 -1.038872 6.806124 10.468525 38 1 0 0.634345 5.812713 11.976565 39 1 0 3.215019 5.056875 8.623738 40 1 0 1.516948 6.032252 7.104680 41 1 0 1.949494 8.739855 2.406860 42 1 0 0.429813 10.968691 -0.926767 43 1 0 -1.624447 11.544309 0.431851 44 1 0 -0.941883 11.060953 4.837091 45 1 0 -0.279959 10.058487 6.145516 46 1 0 -0.449763 6.490558 3.621302 47 1 0 -2.227556 6.459910 3.592077 48 1 0 -1.333233 7.398123 2.380254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862909 0.000000 3 F 8.714659 5.418175 0.000000 4 O 4.646109 4.234460 4.783060 0.000000 5 N 5.422788 3.916835 5.538711 2.805753 0.000000 6 N 5.875144 5.210271 6.189130 3.065665 1.347844 7 N 7.611303 5.392393 5.444035 4.367853 2.189218 8 N 2.554528 5.226143 7.428172 2.772417 4.306232 9 N 9.348542 12.634319 13.168714 9.007076 10.025993 10 C 7.164585 5.888432 6.085653 3.978557 2.076536 11 C 6.596609 4.084565 5.052856 3.695452 1.347943 12 C 4.077601 3.013882 5.791279 2.418211 1.439194 13 C 4.024893 2.879988 4.873371 1.398297 2.478042 14 C 2.843216 2.987588 5.884668 2.433082 3.831973 15 C 3.720686 3.814931 5.626824 2.923927 5.021892 16 C 1.737437 4.190687 7.170064 2.938077 4.229670 17 C 1.715601 6.278351 9.534999 4.988531 5.865316 18 C 2.543129 6.299301 8.794431 4.084581 5.260362 19 C 8.189825 11.518105 12.267703 7.973464 9.028496 20 C 3.982418 7.579607 9.494197 4.756219 5.943155 21 C 4.703189 8.664399 10.843529 6.081395 6.940789 22 C 6.076500 9.888177 11.639439 6.962812 7.835187 23 C 6.764805 10.159806 11.227459 6.761000 7.865705 24 C 6.291200 9.254648 9.928214 5.596528 6.996562 25 C 4.975421 7.937386 8.991552 4.461698 5.984694 26 C 5.246065 2.374827 3.619983 2.348881 3.001192 27 C 6.417201 3.624636 2.345337 2.637184 3.612132 28 C 7.585819 4.080049 1.338131 4.022619 4.629531 29 C 7.818373 3.615856 2.346952 4.932884 5.117187 30 C 6.893076 2.343495 3.604925 4.785203 4.703519 31 C 5.569094 1.354865 4.063578 3.674888 3.686257 32 H 7.937924 6.962838 6.750987 4.709376 3.118295 33 H 6.803164 3.489914 4.763299 4.164027 2.137320 34 H 4.155333 4.775584 5.736684 0.973683 3.115648 35 H 2.840167 2.258893 6.215956 3.351954 4.126039 36 H 2.453383 7.187487 10.614197 6.052225 6.790051 37 H 4.428979 8.670731 11.367356 6.587798 7.206797 38 H 6.778206 10.749972 12.685334 7.987543 8.689653 39 H 7.116368 9.699379 9.771868 5.778045 7.315202 40 H 4.911481 7.319239 7.985774 3.600227 5.480278 41 H 6.564660 4.511347 2.593059 2.236702 3.702353 42 H 8.854166 4.505728 2.586264 5.975898 6.082629 43 H 7.323785 2.552226 4.506331 5.753575 5.442504 44 H 4.157515 2.306814 6.090289 3.354824 2.077641 45 H 3.481539 3.826023 6.745246 2.735498 2.035644 46 H 4.211303 4.651101 5.515645 2.569139 5.112875 47 H 3.483174 4.396349 6.601570 3.912422 5.936566 48 H 4.615685 3.492163 4.898633 3.310952 5.229930 6 7 8 9 10 6 N 0.000000 7 N 2.263731 0.000000 8 N 4.340939 6.321027 0.000000 9 N 8.993316 11.022419 7.623156 0.000000 10 C 1.320531 1.357558 5.615711 9.702941 0.000000 11 C 2.204906 1.317448 5.583145 11.157940 2.082318 12 C 2.418124 3.593579 3.333843 9.964152 3.456343 13 C 3.285354 4.348493 2.954344 9.976348 4.247251 14 C 4.581777 5.849127 2.474946 10.037605 5.682153 15 C 5.693217 6.839926 3.174218 10.358586 6.702273 16 C 4.650531 6.370733 1.302453 8.884070 5.912336 17 C 5.929075 7.971760 2.304212 7.761586 7.247737 18 C 5.119825 7.256050 1.376534 6.859495 6.414643 19 C 8.059101 10.155970 6.478407 1.161680 8.859223 20 C 5.473966 7.709469 2.456993 5.391646 6.673716 21 C 6.385298 8.648233 3.727503 4.830122 7.546583 22 C 7.093657 9.338962 4.870021 3.507942 8.134657 23 C 7.006563 9.182959 5.080936 2.591384 7.935476 24 C 6.179706 8.297516 4.239222 3.512031 7.101401 25 C 5.359497 7.519637 2.858680 4.834253 6.427742 26 C 4.036623 4.305304 4.417429 11.320599 4.632375 27 C 4.396489 4.328216 5.191065 11.506902 4.711959 28 C 5.485439 4.904388 6.542950 12.825776 5.567697 29 C 6.184133 5.422003 7.205726 13.902133 6.274264 30 C 5.934324 5.399247 6.674556 13.757622 6.213934 31 C 4.929931 4.865935 5.341762 12.530822 5.446284 32 H 2.098707 2.148562 6.223975 9.357226 1.081326 33 H 3.232979 2.146808 6.088798 12.119009 3.143457 34 H 3.106929 4.826274 1.961953 8.135947 4.194977 35 H 5.080114 6.129916 3.319098 10.934083 6.133257 36 H 6.794880 8.868339 3.346606 7.716508 8.101828 37 H 6.768180 9.004330 4.069465 5.634593 7.966457 38 H 7.928990 10.162282 5.831147 3.484718 8.942168 39 H 6.435970 8.413569 4.879556 3.492869 7.219961 40 H 4.950908 6.986066 2.505169 5.651425 5.987456 41 H 4.163706 4.335372 4.943171 10.708535 4.467706 42 H 7.129631 6.142028 8.281602 14.906429 7.097030 43 H 6.733395 6.106781 7.428072 14.660748 7.000957 44 H 3.250880 3.984229 4.059888 10.900801 4.122429 45 H 2.487642 4.185903 2.716109 9.138313 3.728516 46 H 5.559346 6.814764 2.986353 9.628107 6.538314 47 H 6.593623 7.846246 3.479723 10.549698 7.670540 48 H 6.047782 6.848029 4.177159 11.314900 6.911514 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324546 1.551606 0.000000 14 C 4.762068 2.547616 1.562552 0.000000 15 C 5.821589 3.911775 2.549804 1.531562 0.000000 16 C 5.411931 2.954093 2.511776 1.501187 2.480227 17 C 7.171052 4.752221 4.800053 3.910675 4.681104 18 C 6.593323 4.336916 4.250181 3.666146 4.352798 19 C 10.202777 8.888205 8.893328 8.907428 9.258948 20 C 7.271324 5.300943 5.255680 4.925303 5.481066 21 C 8.272345 6.345626 6.502014 6.139206 6.773098 22 C 9.127268 7.416924 7.563714 7.334288 7.885246 23 C 9.096406 7.600802 7.594308 7.530696 7.930718 24 C 8.191748 6.751653 6.558808 6.582072 6.864870 25 C 7.234089 5.558605 5.305964 5.221459 5.556712 26 C 3.230158 2.504409 1.521251 2.531933 2.999767 27 C 3.569349 3.558432 2.528495 3.625211 3.677388 28 C 4.230460 4.694225 3.802967 4.775337 4.685283 29 C 4.586149 5.051937 4.343667 5.125018 5.128703 30 C 4.321023 4.372155 3.842956 4.418894 4.665584 31 C 3.655505 3.097697 2.557472 3.116086 3.629418 32 H 3.125893 4.441735 5.175456 6.581339 7.545496 33 H 1.081482 2.862222 3.513086 4.834741 5.836036 34 H 4.224044 2.612100 1.920591 2.522143 3.114226 35 H 4.919245 2.756652 2.168313 1.093919 2.157346 36 H 8.097562 5.711127 5.859877 4.948277 5.682675 37 H 8.542785 6.506279 6.797183 6.307379 7.053601 38 H 9.975653 8.282351 8.528572 8.268699 8.867380 39 H 8.417496 7.205678 6.898334 7.057204 7.205156 40 H 6.667096 5.065729 4.582021 4.589914 4.777584 41 H 3.818363 3.793113 2.718161 3.868264 3.826116 42 H 5.414340 6.097506 5.427267 6.178247 6.098913 43 H 5.003315 5.053278 4.690705 5.090465 5.379708 44 H 2.758386 1.091994 2.186482 2.829845 4.238533 45 H 3.312799 1.091705 2.178389 2.733839 4.167899 46 H 5.954759 4.192817 2.757981 2.160450 1.092077 47 H 6.793755 4.714344 3.506117 2.173489 1.093148 48 H 5.798508 4.234346 2.812106 2.169761 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431637 0.000000 18 C 2.227065 1.371082 0.000000 19 C 7.731667 6.613844 5.697835 0.000000 20 C 3.591264 2.536247 1.467993 4.229978 0.000000 21 C 4.719345 3.032397 2.501767 3.717438 1.401134 22 C 5.973007 4.409460 3.771992 2.451846 2.422371 23 C 6.318621 5.208989 4.268148 1.429707 2.800276 24 C 5.530917 4.941840 3.759068 2.453567 2.421993 25 C 4.147823 3.761056 2.481838 3.719786 1.400701 26 C 3.852804 6.226916 5.739593 10.265857 6.742933 27 C 4.873281 7.233895 6.554323 10.517417 7.367854 28 C 6.129265 8.526860 7.908910 11.856953 8.750568 29 C 6.570043 8.971586 8.541883 12.893581 9.534154 30 C 5.856063 8.187031 7.939935 12.698214 9.067054 31 C 4.508424 6.820123 6.580731 11.450625 7.731532 32 H 6.688291 7.830203 6.908280 8.609318 6.949187 33 H 5.700589 7.607743 7.159516 11.135423 7.986571 34 H 2.483613 4.219921 3.197902 7.076801 3.786497 35 H 2.118832 4.259081 4.327731 9.790417 5.694042 36 H 3.491334 1.080412 2.212003 6.608858 2.937761 37 H 4.827966 2.745165 2.728090 4.583871 2.160444 38 H 6.864524 5.076619 4.648544 2.669478 3.407055 39 H 6.172354 5.881474 4.629472 2.673089 3.406296 40 H 3.761146 4.026017 2.677759 4.596296 2.148628 41 H 4.897272 7.141852 6.286038 9.762296 6.913244 42 H 7.636828 10.040814 9.621052 13.913795 10.607294 43 H 6.494989 8.736964 8.632583 13.583269 9.834343 44 H 3.382165 5.117669 4.973268 9.809892 6.076380 45 H 2.537430 3.880395 3.478157 8.047505 4.408078 46 H 2.759017 4.803037 4.190988 8.565548 5.084138 47 H 2.698361 4.505240 4.412741 9.441780 5.596037 48 H 3.433134 5.713482 5.405730 10.231475 6.524689 21 22 23 24 25 21 C 0.000000 22 C 1.384476 0.000000 23 C 2.410876 1.401178 0.000000 24 C 2.785721 2.423097 1.400173 0.000000 25 C 2.412435 2.786964 2.411584 1.385468 0.000000 26 C 8.012640 9.050692 9.006023 7.897726 6.689861 27 C 8.695211 9.599912 9.356566 8.136417 7.054948 28 C 10.079024 10.984770 10.719827 9.480463 8.422900 29 C 10.824672 11.830411 11.693684 10.510554 9.371477 30 C 10.292321 11.397827 11.423673 10.334719 9.106925 31 C 8.933797 10.062884 10.147778 9.108587 7.848814 32 H 7.726369 8.140364 7.832462 7.055564 6.582452 33 H 9.019355 9.958306 9.980336 9.054431 8.016763 34 H 5.113307 5.994094 5.829322 4.705871 3.525503 35 H 6.797100 8.064166 8.390524 7.529016 6.155305 36 H 2.933283 4.254329 5.276122 5.284508 4.287119 37 H 1.085479 2.134144 3.389804 3.870902 3.400431 38 H 2.148724 1.084826 2.155049 3.404413 3.871738 39 H 3.870547 3.404779 2.154413 1.084847 2.148789 40 H 3.393085 3.871265 3.396388 2.145410 1.084334 41 H 8.258630 9.048255 8.672557 7.399938 6.420410 42 H 11.903672 12.898411 12.733791 11.531254 10.414122 43 H 11.011596 12.169568 12.280100 11.238592 9.978202 44 H 7.040332 8.189041 8.494890 7.714756 6.486283 45 H 5.352286 6.446570 6.739471 6.015360 4.828246 46 H 6.441310 7.424572 7.300403 6.139691 4.911842 47 H 6.796882 7.949318 8.099152 7.127979 5.817886 48 H 7.831936 8.930465 8.926155 7.808694 6.529220 26 27 28 29 30 26 C 0.000000 27 C 1.393965 0.000000 28 C 2.407474 1.386401 0.000000 29 C 2.822841 2.428170 1.386446 0.000000 30 C 2.442107 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381243 2.725462 2.394184 1.384444 32 H 5.611172 5.560081 6.390699 7.185768 7.225806 33 H 3.025363 3.438707 3.827152 3.878834 3.505800 34 H 3.193732 3.607715 4.993596 5.873773 5.631557 35 H 2.748970 4.031463 4.988186 5.038068 4.081653 36 H 7.280661 8.309361 9.596991 10.010496 9.180862 37 H 8.314928 9.137478 10.506009 11.136397 10.479828 38 H 10.029721 10.623268 12.008903 12.824324 12.346069 39 H 8.121675 8.175690 9.467874 10.592289 10.558316 40 H 5.868437 6.119145 7.467248 8.466190 8.293065 41 H 2.144724 1.082702 2.149705 3.405264 3.869824 42 H 3.906596 3.402541 2.144767 1.084042 2.166084 43 H 3.408506 3.871015 3.383737 2.166650 1.084406 44 H 2.715328 3.948719 4.877079 4.928596 4.004461 45 H 3.453039 4.474028 5.692950 6.109523 5.407953 46 H 3.322163 3.670035 4.771167 5.480131 5.254068 47 H 4.008773 4.737833 5.665818 5.992572 5.434400 48 H 2.662401 3.192129 3.949848 4.272463 3.887349 31 32 33 34 35 31 C 0.000000 32 H 6.490731 0.000000 33 H 3.052342 4.158296 0.000000 34 H 4.430695 4.822188 4.808004 0.000000 35 H 2.807469 7.106723 4.793419 3.518986 0.000000 36 H 7.816844 8.631806 8.543930 5.258376 5.204869 37 H 9.100223 8.215306 9.227774 5.649260 6.812208 38 H 10.996829 8.904165 10.812734 7.019745 8.936653 39 H 9.407879 7.081196 9.301127 4.984514 8.066254 40 H 7.091766 6.215263 7.405679 2.731323 5.606480 41 H 3.368335 5.172657 3.972903 3.164628 4.516607 42 H 3.389504 7.965490 4.643262 6.927126 6.047167 43 H 2.133473 8.032206 4.069641 6.551274 4.550156 44 H 2.775157 5.156299 2.734535 3.611926 2.594817 45 H 4.087953 4.572734 3.812815 2.518271 3.038792 46 H 4.258816 7.272791 6.122122 2.676377 3.059549 47 H 4.440084 8.507044 6.783139 3.933828 2.523671 48 H 3.086945 7.800597 5.644970 3.769928 2.476775 36 37 38 39 40 36 H 0.000000 37 H 2.313671 0.000000 38 H 4.718816 2.461850 0.000000 39 H 6.299337 4.955673 4.297979 0.000000 40 H 4.754572 4.294944 4.956053 2.478375 0.000000 41 H 8.218205 8.812496 10.093416 7.335903 5.439459 42 H 11.075757 12.220339 13.896832 11.572342 9.489701 43 H 9.680652 11.114321 13.085632 11.515826 9.207485 44 H 6.009912 7.058756 9.000034 8.226025 6.039508 45 H 4.787009 5.462803 7.270742 6.585786 4.512144 46 H 5.816234 6.879760 8.452526 6.364782 4.026403 47 H 5.399131 6.987015 8.883073 7.543723 5.151949 48 H 6.713360 8.115248 9.923411 8.071502 5.684130 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953653 2.529261 0.000000 44 H 4.433236 5.925548 4.483934 0.000000 45 H 4.548275 7.165852 6.054856 1.776249 0.000000 46 H 3.505801 6.443001 6.090393 4.754875 4.373855 47 H 4.904145 6.914526 6.016800 4.936863 4.823167 48 H 3.546442 5.176260 4.590418 4.427813 4.729072 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773244 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340525 0.0735365 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5075829842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4701675973 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000018 0.000013 -0.000015 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000002140 0.000000382 2 9 0.000000337 -0.000002618 -0.000000839 3 9 0.000001288 0.000000933 0.000000312 4 8 0.000001098 -0.000001441 0.000002137 5 7 -0.000000157 0.000003037 -0.000000957 6 7 -0.000001129 -0.000002086 0.000001180 7 7 -0.000005182 -0.000002439 0.000003201 8 7 0.000002856 -0.000002547 -0.000000479 9 7 0.000001697 -0.000001094 0.000001958 10 6 0.000000588 0.000003349 -0.000001654 11 6 0.000000963 0.000001503 -0.000001696 12 6 0.000000172 -0.000001863 0.000001320 13 6 -0.000001331 0.000001722 0.000000891 14 6 0.000001720 0.000002401 0.000000269 15 6 0.000002005 0.000000553 0.000000480 16 6 -0.000000648 0.000000518 -0.000001144 17 6 0.000001007 -0.000001074 -0.000000505 18 6 -0.000002950 0.000001323 0.000000311 19 6 -0.000000936 0.000001068 -0.000000306 20 6 -0.000001075 -0.000000632 0.000003020 21 6 0.000000596 0.000000069 -0.000000688 22 6 -0.000002618 0.000000874 -0.000001759 23 6 -0.000000864 0.000000183 0.000000421 24 6 0.000000466 0.000000358 0.000000387 25 6 -0.000001931 -0.000000489 -0.000000070 26 6 -0.000001867 0.000000212 0.000002010 27 6 0.000001603 -0.000000453 -0.000001576 28 6 -0.000000069 0.000000992 -0.000001300 29 6 -0.000000068 0.000000431 0.000000863 30 6 0.000001010 -0.000000774 0.000000280 31 6 -0.000001109 0.000003998 0.000000458 32 1 -0.000000425 0.000000238 0.000001778 33 1 -0.000000281 0.000000246 0.000000535 34 1 -0.000000126 0.000000744 -0.000001599 35 1 -0.000002515 0.000000427 -0.000000839 36 1 0.000001034 -0.000000192 -0.000003107 37 1 0.000000620 -0.000001254 -0.000001392 38 1 -0.000000442 -0.000000638 -0.000000253 39 1 0.000001323 0.000000109 -0.000000130 40 1 0.000000765 0.000000655 -0.000001046 41 1 0.000001618 -0.000000660 0.000000674 42 1 0.000000730 0.000000220 0.000000389 43 1 0.000000815 -0.000000572 0.000000124 44 1 0.000000269 0.000000402 -0.000000041 45 1 -0.000001302 -0.000001215 -0.000000260 46 1 0.000001570 -0.000001480 -0.000000195 47 1 -0.000000556 -0.000001028 -0.000000316 48 1 0.000000663 0.000000122 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005182 RMS 0.000001398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003413 RMS 0.000000886 Search for a local minimum. Step number 242 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= 5.64D-10 DEPred=-4.09D-12 R=-1.38D+02 Trust test=-1.38D+02 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00001 0.00118 0.00244 0.00328 0.00365 Eigenvalues --- 0.00574 0.00592 0.00836 0.00942 0.01396 Eigenvalues --- 0.01514 0.01644 0.01727 0.01770 0.01845 Eigenvalues --- 0.01870 0.01952 0.02000 0.02024 0.02106 Eigenvalues --- 0.02126 0.02166 0.02177 0.02196 0.02242 Eigenvalues --- 0.02280 0.02312 0.02354 0.02467 0.02509 Eigenvalues --- 0.02639 0.02917 0.03024 0.03774 0.04245 Eigenvalues --- 0.04453 0.04521 0.04814 0.04983 0.05027 Eigenvalues --- 0.05349 0.05476 0.05594 0.06075 0.06481 Eigenvalues --- 0.06696 0.07287 0.07876 0.08481 0.09918 Eigenvalues --- 0.10666 0.11748 0.12527 0.12842 0.13457 Eigenvalues --- 0.13881 0.14265 0.14460 0.14961 0.15048 Eigenvalues --- 0.15343 0.15448 0.15684 0.15968 0.16167 Eigenvalues --- 0.17178 0.17622 0.17906 0.18426 0.18570 Eigenvalues --- 0.18961 0.20336 0.20706 0.21015 0.21637 Eigenvalues --- 0.21999 0.22154 0.22427 0.22797 0.22897 Eigenvalues --- 0.23460 0.23658 0.24002 0.24816 0.26056 Eigenvalues --- 0.26830 0.27147 0.28206 0.28608 0.28945 Eigenvalues --- 0.29449 0.30344 0.30892 0.31998 0.32287 Eigenvalues --- 0.32947 0.33293 0.34087 0.34556 0.34682 Eigenvalues --- 0.34935 0.34959 0.35102 0.35405 0.35656 Eigenvalues --- 0.35885 0.36080 0.36332 0.36691 0.36999 Eigenvalues --- 0.37184 0.37612 0.37816 0.38818 0.40960 Eigenvalues --- 0.41332 0.42553 0.42992 0.43846 0.44768 Eigenvalues --- 0.45202 0.45696 0.46438 0.46721 0.46767 Eigenvalues --- 0.47455 0.48237 0.48827 0.50362 0.50630 Eigenvalues --- 0.51501 0.52154 0.52591 0.54910 0.55863 Eigenvalues --- 0.60385 0.63942 1.20146 Eigenvalue 1 is 8.39D-06 Eigenvector: D65 D63 D67 D75 D76 1 0.29033 0.28857 0.28616 0.24697 0.23763 D73 D74 D27 D2 D36 1 0.21974 0.21041 0.19363 -0.18975 -0.15545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.53500668D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.99473. Iteration 1 RMS(Cart)= 0.00022784 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00003 0.00002 3.28330 R2 3.24202 -0.00000 -0.00001 -0.00000 -0.00001 3.24200 R3 2.56032 -0.00000 -0.00000 0.00001 0.00000 2.56033 R4 2.52870 0.00000 0.00000 -0.00001 -0.00001 2.52869 R5 2.64240 0.00000 0.00000 -0.00001 -0.00000 2.64239 R6 1.83999 -0.00000 -0.00000 -0.00000 -0.00001 1.83999 R7 2.54706 0.00000 0.00000 0.00001 0.00001 2.54706 R8 2.54724 -0.00000 0.00000 -0.00001 -0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00002 -0.00002 2.71966 R10 2.49544 0.00000 0.00000 -0.00000 0.00000 2.49544 R11 2.56541 -0.00000 -0.00001 0.00000 -0.00001 2.56541 R12 2.48962 -0.00000 -0.00001 -0.00001 -0.00002 2.48960 R13 2.46128 0.00000 0.00001 0.00001 0.00002 2.46129 R14 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00001 -0.00001 2.19525 R16 2.04341 0.00000 0.00000 -0.00001 -0.00001 2.04340 R17 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04371 R18 2.93211 -0.00000 -0.00001 -0.00000 -0.00001 2.93210 R19 2.06357 -0.00000 0.00000 -0.00001 -0.00001 2.06356 R20 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95280 -0.00000 -0.00001 0.00001 0.00000 2.95280 R22 2.87475 -0.00000 -0.00000 0.00002 0.00001 2.87476 R23 2.89423 0.00000 0.00000 -0.00001 -0.00001 2.89422 R24 2.83683 -0.00000 -0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00001 0.00001 0.00002 2.06723 R26 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00002 0.00003 2.06578 R28 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R29 2.59097 -0.00000 -0.00001 0.00000 -0.00000 2.59097 R30 2.04168 -0.00000 -0.00001 -0.00000 -0.00001 2.04167 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70175 0.00000 0.00000 -0.00002 -0.00001 2.70174 R33 2.64776 -0.00000 -0.00001 -0.00000 -0.00001 2.64775 R34 2.64694 0.00000 -0.00000 0.00001 0.00001 2.64695 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05126 -0.00000 -0.00000 -0.00000 -0.00001 2.05125 R37 2.64784 0.00000 0.00000 -0.00001 -0.00001 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64594 0.00000 0.00000 -0.00001 -0.00001 2.64594 R40 2.61816 0.00000 0.00000 0.00001 0.00002 2.61817 R41 2.05006 0.00000 0.00000 0.00001 0.00001 2.05007 R42 2.04909 0.00000 0.00000 0.00001 0.00001 2.04910 R43 2.63421 0.00000 0.00001 -0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00002 0.00002 2.63654 R45 2.61992 0.00000 0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 0.00000 0.00000 -0.00001 -0.00001 2.04600 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 0.00001 0.00001 2.62817 R49 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 0.00002 0.00001 2.61623 R51 2.04923 -0.00000 -0.00000 0.00001 0.00001 2.04924 A1 1.56256 -0.00000 -0.00000 -0.00001 -0.00001 1.56255 A2 1.86338 -0.00000 -0.00000 -0.00001 -0.00001 1.86336 A3 1.91553 0.00000 0.00000 0.00000 0.00001 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 -0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 0.00000 0.00001 -0.00000 0.00001 1.78416 A8 1.96240 -0.00000 -0.00001 -0.00001 -0.00001 1.96239 A9 2.01405 -0.00000 -0.00000 0.00001 0.00000 2.01405 A10 2.12030 -0.00000 -0.00001 -0.00001 -0.00001 2.12028 A11 2.14881 0.00000 0.00001 0.00000 0.00001 2.14882 A12 1.92746 -0.00000 -0.00001 0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00001 -0.00000 2.14416 A14 2.21156 0.00000 0.00000 0.00000 0.00001 2.21157 A15 1.95209 0.00000 0.00000 -0.00003 -0.00003 1.95206 A16 1.91237 -0.00000 -0.00001 0.00002 0.00000 1.91237 A17 1.85489 0.00000 0.00001 0.00000 0.00002 1.85490 A18 1.92671 0.00000 0.00000 0.00001 0.00001 1.92671 A19 1.91590 -0.00000 -0.00001 0.00001 0.00001 1.91591 A20 1.89999 0.00000 0.00000 -0.00001 -0.00001 1.89998 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92682 -0.00000 -0.00000 0.00001 0.00000 1.92682 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 -0.00000 -0.00002 -0.00003 1.91608 A25 1.90542 0.00000 0.00001 -0.00000 0.00001 1.90543 A26 1.92634 -0.00000 -0.00000 0.00002 0.00002 1.92636 A27 1.93709 0.00000 0.00000 -0.00001 -0.00000 1.93709 A28 1.92198 -0.00000 -0.00000 -0.00001 -0.00002 1.92197 A29 1.88709 0.00000 0.00001 0.00000 0.00002 1.88711 A30 1.91514 -0.00000 -0.00001 0.00002 0.00001 1.91515 A31 1.90901 -0.00000 -0.00000 -0.00001 -0.00001 1.90900 A32 1.89275 0.00000 -0.00000 0.00000 0.00000 1.89275 A33 1.91513 0.00000 0.00001 0.00000 0.00001 1.91515 A34 1.93202 -0.00000 -0.00001 -0.00001 -0.00001 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00001 1.90126 A37 1.89359 -0.00000 0.00000 0.00001 0.00001 1.89360 A38 1.89407 0.00000 -0.00000 -0.00001 -0.00001 1.89406 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14004 -0.00000 -0.00001 -0.00000 -0.00001 2.14003 A41 2.16073 0.00000 0.00001 0.00000 0.00001 2.16074 A42 1.92787 0.00000 0.00000 0.00001 0.00001 1.92788 A43 2.11160 -0.00000 -0.00000 -0.00002 -0.00003 2.11157 A44 2.24339 -0.00000 0.00000 0.00001 0.00001 2.24341 A45 1.98949 0.00000 0.00000 0.00001 0.00001 1.98950 A46 2.08477 0.00000 0.00001 -0.00001 -0.00000 2.08477 A47 2.20884 -0.00000 -0.00001 -0.00000 -0.00001 2.20883 A48 2.11808 -0.00000 -0.00000 0.00001 0.00001 2.11809 A49 2.09056 0.00000 0.00000 -0.00001 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A52 2.09636 -0.00000 -0.00000 0.00001 0.00001 2.09637 A53 2.07784 0.00000 0.00000 -0.00001 -0.00001 2.07783 A54 2.09212 0.00000 0.00000 0.00001 0.00001 2.09213 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00001 2.08834 A57 2.09466 0.00000 0.00000 0.00001 0.00001 2.09467 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A60 2.09316 -0.00000 -0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 -0.00000 0.00000 -0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00001 0.00001 2.07928 A65 2.09638 0.00000 -0.00000 -0.00001 -0.00001 2.09637 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 -0.00000 -0.00000 -0.00001 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A70 2.08494 0.00000 0.00000 -0.00001 -0.00001 2.08493 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07585 A74 2.13375 -0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001258 0.000006 NO RMS Displacement 0.000228 0.000004 NO Predicted change in Energy=-5.868273D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989547 7.932777 6.655225 2 9 0 -2.048431 10.786306 2.831766 3 9 0 2.369741 9.510186 -0.033193 4 8 0 1.063278 8.401843 4.432505 5 7 0 1.116026 11.122831 5.115025 6 7 0 2.081999 10.826829 6.007198 7 7 0 2.796322 12.409418 4.554741 8 7 0 -0.504020 7.371464 6.474128 9 7 0 3.790369 4.335327 11.992483 10 6 0 3.063758 11.625551 5.630374 11 6 0 1.562331 12.059234 4.254268 12 6 0 -0.124617 10.393420 5.118240 13 6 0 -0.076248 9.167821 4.167960 14 6 0 -1.366526 8.305646 4.350735 15 6 0 -1.345479 7.084188 3.427012 16 6 0 -1.491300 7.859162 5.778546 17 6 0 -2.204400 7.262212 8.025316 18 6 0 -0.879856 7.033837 7.754597 19 6 0 3.001846 4.797930 11.275740 20 6 0 0.115772 6.469285 8.673844 21 6 0 -0.119411 6.405249 10.053608 22 6 0 0.821027 5.856677 10.908835 23 6 0 2.028317 5.364668 10.395346 24 6 0 2.277939 5.434031 9.019354 25 6 0 1.328828 5.981443 8.171373 26 6 0 0.036653 9.653994 2.730910 27 6 0 1.163856 9.344326 1.971526 28 6 0 1.278081 9.822032 0.675053 29 6 0 0.301451 10.612625 0.089066 30 6 0 -0.827703 10.929876 0.836460 31 6 0 -0.939360 10.449635 2.130140 32 1 0 4.007828 11.647325 6.157171 33 1 0 0.959870 12.445581 3.443477 34 1 0 0.944289 8.018573 5.319635 35 1 0 -2.230674 8.930433 4.106665 36 1 0 -2.751756 7.052873 8.932983 37 1 0 -1.038590 6.806693 10.468588 38 1 0 0.634582 5.813258 11.976635 39 1 0 3.214746 5.056210 8.623694 40 1 0 1.516710 6.031617 7.104613 41 1 0 1.949559 8.739870 2.406889 42 1 0 0.429979 10.968863 -0.926673 43 1 0 -1.624320 11.544438 0.431913 44 1 0 -0.942015 11.060760 4.837234 45 1 0 -0.279906 10.058309 6.145568 46 1 0 -0.449691 6.490487 3.621222 47 1 0 -2.227492 6.459816 3.591988 48 1 0 -1.333176 7.398079 2.380182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862835 0.000000 3 F 8.714650 5.418183 0.000000 4 O 4.646063 4.234473 4.783067 0.000000 5 N 5.422581 3.916670 5.538644 2.805778 0.000000 6 N 5.875037 5.210130 6.188914 3.065616 1.347848 7 N 7.611086 5.392102 5.443956 4.367956 2.189205 8 N 2.554548 5.226199 7.428180 2.772423 4.306328 9 N 9.348542 12.634296 13.168683 9.007043 10.026053 10 C 7.164454 5.888210 6.085427 3.978580 2.076530 11 C 6.596350 4.084294 5.052907 3.695582 1.347940 12 C 4.077366 3.013865 5.791303 2.418203 1.439182 13 C 4.024815 2.880002 4.873372 1.398294 2.478005 14 C 2.843221 2.987630 5.884677 2.433082 3.831935 15 C 3.720809 3.814989 5.626842 2.923926 5.021855 16 C 1.737449 4.190714 7.170065 2.938060 4.229650 17 C 1.715595 6.278259 9.534974 4.988464 5.865100 18 C 2.543130 6.299275 8.794422 4.084545 5.260300 19 C 8.189825 11.518101 12.267717 7.973462 9.028571 20 C 3.982417 7.579599 9.494206 4.756207 5.943163 21 C 4.703194 8.664282 10.843434 6.081277 6.940568 22 C 6.076501 9.888077 11.639356 6.962715 7.835026 23 C 6.764810 10.159812 11.227480 6.761006 7.865780 24 C 6.291205 9.254760 9.928347 5.596650 6.996876 25 C 4.975418 7.937505 8.991686 4.461836 5.985016 26 C 5.246020 2.374842 3.619978 2.348887 3.001089 27 C 6.417185 3.624652 2.345329 2.637197 3.612057 28 C 7.585802 4.080063 1.338126 4.022626 4.629437 29 C 7.818357 3.615869 2.346944 4.932891 5.117041 30 C 6.893054 2.343508 3.604923 4.785217 4.703342 31 C 5.569042 1.354866 4.063586 3.674901 3.686101 32 H 7.937832 6.962610 6.750652 4.709352 3.118282 33 H 6.802840 3.489593 4.763561 4.164216 2.137318 34 H 4.155265 4.775585 5.736688 0.973680 3.115730 35 H 2.840134 2.258948 6.215976 3.351969 4.125990 36 H 2.453356 7.187353 10.614162 6.052149 6.789779 37 H 4.429000 8.670533 11.367189 6.587613 7.206389 38 H 6.778206 10.749809 12.685189 7.987393 8.689364 39 H 7.116373 9.699560 9.772084 5.778247 7.315687 40 H 4.911488 7.319462 7.986011 3.600518 5.480827 41 H 6.564642 4.511357 2.593056 2.236711 3.702334 42 H 8.854160 4.505740 2.586257 5.975906 6.082473 43 H 7.323766 2.552240 4.506332 5.753593 5.442315 44 H 4.157133 2.306813 6.090407 3.354824 2.077631 45 H 3.481349 3.826087 6.745232 2.735435 2.035645 46 H 4.211442 4.651158 5.515662 2.569151 5.112878 47 H 3.483354 4.396421 6.601609 3.912429 5.936535 48 H 4.615783 3.492220 4.898671 3.310977 5.229888 6 7 8 9 10 6 N 0.000000 7 N 2.263730 0.000000 8 N 4.341090 6.321177 0.000000 9 N 8.993428 11.022661 7.623132 0.000000 10 C 1.320532 1.357555 5.615890 9.703182 0.000000 11 C 2.204913 1.317439 5.583258 11.158085 2.082314 12 C 2.418108 3.593559 3.333856 9.964077 3.456323 13 C 3.285290 4.348471 2.954370 9.976316 4.247202 14 C 4.581763 5.849091 2.474957 10.037595 5.682135 15 C 5.693182 6.839910 3.174192 10.358593 6.702250 16 C 4.650568 6.370732 1.302461 8.884056 5.912376 17 C 5.928955 7.971565 2.304217 7.761593 7.247618 18 C 5.119842 7.256048 1.376534 6.859492 6.414691 19 C 8.059235 10.156220 6.478399 1.161675 8.859480 20 C 5.474051 7.709574 2.456994 5.391642 6.673860 21 C 6.385139 8.648068 3.727488 4.830134 7.546463 22 C 7.093554 9.338881 4.870005 3.507961 8.134611 23 C 7.006706 9.183191 5.080936 2.591374 7.935726 24 C 6.180109 8.298043 4.239236 3.511992 7.101945 25 C 5.359914 7.520134 2.858694 4.834228 6.428266 26 C 4.036464 4.305171 4.417460 11.320571 4.632202 27 C 4.396299 4.328133 5.191090 11.506876 4.711771 28 C 5.485222 4.904242 6.542969 12.825745 5.567452 29 C 6.183892 5.421725 7.205757 13.902099 6.273951 30 C 5.934097 5.398909 6.674606 13.757598 6.213618 31 C 4.929753 4.865672 5.341806 12.530798 5.446042 32 H 2.098695 2.148561 6.224164 9.357535 1.081321 33 H 3.232986 2.146805 6.088883 12.119136 3.143456 34 H 3.106996 4.826448 1.961939 8.135931 4.195116 35 H 5.080107 6.129828 3.319126 10.934078 6.133218 36 H 6.794715 8.868074 3.346608 7.716541 8.101655 37 H 6.767833 9.003924 4.069452 5.634603 7.966113 38 H 7.928751 10.162035 5.831124 3.484756 8.941961 39 H 6.436553 8.414340 4.879575 3.492814 7.220734 40 H 4.951558 6.986816 2.505205 5.651388 5.988224 41 H 4.163551 4.335419 4.943179 10.708510 4.467600 42 H 7.129369 6.141716 8.281635 14.906395 7.096682 43 H 6.733169 6.106388 7.428133 14.660727 7.000618 44 H 3.250876 3.984199 4.059823 10.900664 4.122412 45 H 2.487643 4.185884 2.716121 9.138166 3.728507 46 H 5.559333 6.814821 2.986326 9.628127 6.538340 47 H 6.593613 7.846232 3.479682 10.549711 7.670538 48 H 6.047726 6.847991 4.177152 11.314923 6.911462 11 12 13 14 15 11 C 0.000000 12 C 2.523327 0.000000 13 C 3.324553 1.551601 0.000000 14 C 4.762030 2.547587 1.562553 0.000000 15 C 5.821580 3.911748 2.549800 1.531557 0.000000 16 C 5.411902 2.954029 2.511762 1.501187 2.480234 17 C 7.170808 4.751953 4.799956 3.910670 4.681222 18 C 6.593269 4.336769 4.250135 3.666146 4.352853 19 C 10.202931 8.888143 8.893321 8.907438 9.258982 20 C 7.271363 5.300844 5.255660 4.925313 5.481113 21 C 8.272130 6.345344 6.501886 6.139183 6.773180 22 C 9.127130 7.416689 7.563609 7.334270 7.885315 23 C 9.096548 7.600745 7.594307 7.530713 7.930758 24 C 8.192158 6.751779 6.558919 6.582121 6.864872 25 C 7.234485 5.558747 5.306087 5.221507 5.556701 26 C 3.230092 2.504417 1.521257 2.531953 2.999792 27 C 3.569372 3.558450 2.528504 3.625234 3.677421 28 C 4.230442 4.694247 3.802972 4.775354 4.685311 29 C 4.586001 5.051948 4.343673 5.125048 5.128756 30 C 4.320778 4.372156 3.842969 4.418940 4.665659 31 C 3.655295 3.097694 2.557483 3.116119 3.629470 32 H 3.125886 4.441707 5.175381 6.581315 7.545454 33 H 1.081483 2.862221 3.513136 4.834697 5.836048 34 H 4.224206 2.612091 1.920579 2.522111 3.114183 35 H 4.919153 2.756644 2.168331 1.093928 2.157341 36 H 8.097245 5.710812 5.859761 4.948263 5.682808 37 H 8.542350 6.505857 6.796980 6.307339 7.053720 38 H 9.975364 8.282020 8.528410 8.268663 8.867466 39 H 8.418118 7.205926 6.898519 7.057271 7.205126 40 H 6.667736 5.066060 4.582273 4.590001 4.777529 41 H 3.818498 3.793133 2.718162 3.868269 3.826122 42 H 5.414173 6.097514 5.427273 6.178283 6.098978 43 H 5.003015 5.053277 4.690723 5.090520 5.379796 44 H 2.758360 1.091991 2.186480 2.829760 4.238471 45 H 3.312787 1.091704 2.178389 2.733860 4.167899 46 H 5.954823 4.192805 2.757988 2.160458 1.092078 47 H 6.793736 4.714315 3.506121 2.173487 1.093162 48 H 5.798493 4.234341 2.812118 2.169762 1.092947 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227062 1.371080 0.000000 19 C 7.731665 6.613845 5.697836 0.000000 20 C 3.591265 2.536242 1.467995 4.229978 0.000000 21 C 4.719332 3.032413 2.501769 3.717436 1.401128 22 C 5.972994 4.409469 3.771992 2.451843 2.422366 23 C 6.318626 5.208993 4.268155 1.429701 2.800281 24 C 5.530937 4.941835 3.759078 2.453557 2.422003 25 C 4.147839 3.761038 2.481839 3.719783 1.400704 26 C 3.852811 6.226852 5.739569 10.265859 6.742930 27 C 4.873291 7.233859 6.554314 10.517429 7.367863 28 C 6.129272 8.526824 7.908898 11.856961 8.750573 29 C 6.570061 8.971546 8.541873 12.893584 9.534158 30 C 5.856096 8.186984 7.939928 12.698219 9.067061 31 C 4.508443 6.820051 6.580710 11.450628 7.731530 32 H 6.688343 7.830131 6.908364 8.609643 6.949377 33 H 5.700528 7.607443 7.159423 11.135555 7.986574 34 H 2.483567 4.219839 3.197851 7.076812 3.786483 35 H 2.118840 4.259047 4.327724 9.790428 5.694048 36 H 3.491321 1.080407 2.212005 6.608874 2.937762 37 H 4.827952 2.745212 2.728101 4.583857 2.160440 38 H 6.864503 5.076633 4.648541 2.669473 3.407046 39 H 6.172380 5.881467 4.629482 2.673085 3.406308 40 H 3.761183 4.026005 2.677770 4.596293 2.148642 41 H 4.897267 7.141819 6.286026 9.762311 6.913252 42 H 7.636852 10.040783 9.621047 13.913799 10.607302 43 H 6.495032 8.736918 8.632582 13.583276 9.834355 44 H 3.382013 5.117270 4.973026 9.809762 6.076194 45 H 2.537404 3.880114 3.477980 8.047369 4.407929 46 H 2.759034 4.803187 4.191069 8.565600 5.084209 47 H 2.698367 4.505415 4.412815 9.441816 5.596090 48 H 3.433144 5.713583 5.405785 10.231527 6.524744 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410877 1.401175 0.000000 24 C 2.785720 2.423089 1.400170 0.000000 25 C 2.412430 2.786956 2.411587 1.385476 0.000000 26 C 8.012528 9.050598 9.006033 7.897847 6.689992 27 C 8.695113 9.599828 9.356586 8.136551 7.055090 28 C 10.078922 10.984681 10.719843 9.480592 8.423034 29 C 10.824566 11.830317 11.693697 10.510681 9.371608 30 C 10.292217 11.397736 11.423690 10.334848 9.107061 31 C 8.933684 10.062788 10.147789 9.108709 7.848944 32 H 7.726298 8.140369 7.832775 7.056177 6.583028 33 H 9.019107 9.958138 9.980451 9.054809 8.017120 34 H 5.113196 5.994009 5.829337 4.705997 3.525646 35 H 6.797066 8.064141 8.390541 7.529073 6.155359 36 H 2.933336 4.254369 5.276139 5.284501 4.287095 37 H 1.085474 2.134133 3.389796 3.870897 3.400427 38 H 2.148719 1.084825 2.155042 3.404401 3.871729 39 H 3.870551 3.404777 2.154417 1.084851 2.148799 40 H 3.393090 3.871263 3.396393 2.145417 1.084340 41 H 8.258535 9.048174 8.672579 7.400074 6.420553 42 H 11.903569 12.898318 12.733805 11.531382 10.414256 43 H 11.011495 12.169480 12.280119 11.238721 9.978339 44 H 7.039958 8.188720 8.494760 7.714811 6.486345 45 H 5.351951 6.446276 6.739345 6.015411 4.828327 46 H 6.441423 7.424670 7.300462 6.139698 4.911835 47 H 6.797022 7.949433 8.099193 7.127934 5.817819 48 H 7.832011 8.930533 8.926211 7.808729 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407473 1.386396 0.000000 29 C 2.822841 2.428165 1.386444 0.000000 30 C 2.442115 2.787230 2.384890 1.390768 0.000000 31 C 1.395196 2.381257 2.725474 2.394193 1.384451 32 H 5.610960 5.559821 6.390370 7.185384 7.225445 33 H 3.025400 3.438900 3.827327 3.878830 3.505612 34 H 3.193729 3.607722 4.993598 5.873773 5.631562 35 H 2.749002 4.031495 4.988213 5.038108 4.081708 36 H 7.280575 8.309311 9.596939 10.010434 9.180785 37 H 8.314742 9.137308 10.505834 11.136216 10.479646 38 H 10.029567 10.623124 12.008751 12.824165 12.345912 39 H 8.121872 8.175905 9.468084 10.592494 10.558521 40 H 5.868685 6.119406 7.467492 8.466428 8.293308 41 H 2.144720 1.082699 2.149701 3.405258 3.869827 42 H 3.906596 3.402537 2.144767 1.084043 2.166084 43 H 3.408518 3.871024 3.383745 2.166659 1.084409 44 H 2.715397 3.948812 4.877194 4.928705 4.004546 45 H 3.453052 4.474019 5.692950 6.109539 5.407988 46 H 3.322192 3.670071 4.771195 5.480179 5.254138 47 H 4.008813 4.737882 5.665867 5.992649 5.434499 48 H 2.662442 3.192185 3.949897 4.272532 3.887438 31 32 33 34 35 31 C 0.000000 32 H 6.490463 0.000000 33 H 3.052168 4.158292 0.000000 34 H 4.430697 4.822300 4.808182 0.000000 35 H 2.807511 7.106685 4.793293 3.518973 0.000000 36 H 7.816741 8.631691 8.543545 5.258290 5.204815 37 H 9.100032 8.215008 9.227301 5.649086 6.812150 38 H 10.996670 8.904004 10.812415 7.019614 8.936604 39 H 9.408075 7.082056 9.301717 4.984715 8.066334 40 H 7.092006 6.216067 7.406276 2.731631 5.606577 41 H 3.368344 5.172463 3.973197 3.164636 4.516625 42 H 3.389512 7.965059 4.643241 6.927127 6.047211 43 H 2.133480 8.031828 4.069351 6.551283 4.550219 44 H 2.775218 5.156281 2.734494 3.611890 2.594738 45 H 4.087992 4.572720 3.812796 2.518202 3.038868 46 H 4.258868 7.272790 6.122222 2.676347 3.059557 47 H 4.440151 8.507033 6.783120 3.933787 2.523658 48 H 3.087007 7.800517 5.644993 3.769913 2.476763 36 37 38 39 40 36 H 0.000000 37 H 2.313791 0.000000 38 H 4.718872 2.461833 0.000000 39 H 6.299323 4.955672 4.297974 0.000000 40 H 4.754545 4.294953 4.956049 2.478377 0.000000 41 H 8.218164 8.812331 10.093278 7.336124 5.439725 42 H 11.075704 12.220160 13.896671 11.572550 9.489939 43 H 9.680571 11.114142 13.085476 11.516030 9.207725 44 H 6.009449 7.058226 8.999610 8.226212 6.039753 45 H 4.786686 5.462335 7.270357 6.585947 4.512410 46 H 5.816406 6.879913 8.452645 6.364744 4.026327 47 H 5.399332 6.987233 8.883231 7.543615 5.151789 48 H 6.713474 8.115345 9.923489 8.071517 5.684129 41 42 43 44 45 41 H 0.000000 42 H 4.288376 0.000000 43 H 4.953660 2.529265 0.000000 44 H 4.433317 5.925658 4.484009 0.000000 45 H 4.548243 7.165866 6.054906 1.776241 0.000000 46 H 3.505813 6.443060 6.090474 4.754835 4.373842 47 H 4.904167 6.914619 6.016916 4.936777 4.823173 48 H 3.546473 5.176341 4.590514 4.427792 4.729094 46 47 48 46 H 0.000000 47 H 1.778306 0.000000 48 H 1.773260 1.774432 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340569 0.0735357 0.0657717 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5133290373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4759134250 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000156 0.000053 -0.000071 Rot= 1.000000 -0.000002 0.000002 -0.000003 Ang= -0.00 deg. B after Tr= 0.000178 0.000044 -0.000062 Rot= 1.000000 -0.000002 0.000003 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008775 0.000001932 -0.000004609 2 9 0.000002311 -0.000004133 -0.000002395 3 9 0.000004913 -0.000000601 -0.000001989 4 8 -0.000000021 -0.000000555 -0.000000993 5 7 0.000001410 0.000005522 0.000010151 6 7 -0.000001398 0.000001964 -0.000004660 7 7 0.000003648 0.000003780 0.000003936 8 7 -0.000005821 0.000007658 -0.000002926 9 7 0.000007834 -0.000004456 0.000010387 10 6 0.000000886 -0.000001560 -0.000001008 11 6 -0.000005699 -0.000000489 -0.000004163 12 6 -0.000000313 -0.000002970 -0.000003072 13 6 -0.000006023 0.000003182 -0.000000489 14 6 -0.000001537 -0.000001073 -0.000003632 15 6 -0.000007379 -0.000005834 -0.000002606 16 6 -0.000001996 -0.000001236 0.000002222 17 6 -0.000000970 -0.000003284 -0.000001147 18 6 -0.000001206 -0.000003981 0.000001781 19 6 -0.000003236 0.000001161 -0.000007605 20 6 0.000003053 -0.000001515 -0.000003287 21 6 -0.000000373 -0.000002400 0.000001518 22 6 -0.000002334 0.000001698 0.000000928 23 6 -0.000003541 0.000001928 0.000000129 24 6 -0.000001398 0.000002274 -0.000008150 25 6 0.000004365 0.000000744 0.000001511 26 6 -0.000009760 0.000005022 0.000001945 27 6 -0.000004907 -0.000003843 0.000003256 28 6 -0.000000671 0.000005497 -0.000001988 29 6 -0.000004042 0.000003909 0.000001676 30 6 -0.000001339 -0.000004376 0.000004149 31 6 0.000007660 0.000001257 -0.000001190 32 1 0.000002841 0.000002338 0.000003543 33 1 0.000000948 -0.000000850 0.000000450 34 1 0.000002333 -0.000002078 0.000001473 35 1 0.000003272 -0.000001468 0.000000954 36 1 0.000001434 -0.000001905 0.000001718 37 1 -0.000002694 0.000000864 -0.000001374 38 1 -0.000000961 -0.000000571 0.000000954 39 1 -0.000001574 0.000000910 0.000001127 40 1 -0.000001788 -0.000000400 0.000002462 41 1 0.000003548 -0.000001431 0.000001388 42 1 0.000000507 -0.000000737 0.000000625 43 1 0.000003056 -0.000001593 0.000000724 44 1 -0.000001245 0.000001760 -0.000001777 45 1 -0.000000670 -0.000001991 -0.000000072 46 1 0.000001113 -0.000000106 -0.000000832 47 1 0.000006971 0.000003403 -0.000002076 48 1 0.000002017 -0.000001367 0.000003035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010387 RMS 0.000003443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013578 RMS 0.000002452 Search for a local minimum. Step number 243 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 3.11D-09 DEPred=-5.87D-10 R=-5.30D+00 Trust test=-5.30D+00 RLast= 7.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00056 0.00227 0.00250 0.00327 0.00377 Eigenvalues --- 0.00574 0.00627 0.00926 0.01153 0.01428 Eigenvalues --- 0.01554 0.01613 0.01721 0.01781 0.01881 Eigenvalues --- 0.01946 0.02003 0.02011 0.02069 0.02106 Eigenvalues --- 0.02152 0.02177 0.02188 0.02208 0.02243 Eigenvalues --- 0.02296 0.02344 0.02379 0.02482 0.02530 Eigenvalues --- 0.02770 0.02984 0.03565 0.03843 0.04264 Eigenvalues --- 0.04462 0.04602 0.04860 0.05030 0.05121 Eigenvalues --- 0.05257 0.05474 0.05578 0.06007 0.06486 Eigenvalues --- 0.06741 0.07302 0.07841 0.08458 0.10626 Eigenvalues --- 0.11005 0.11430 0.12534 0.12913 0.13378 Eigenvalues --- 0.13925 0.14265 0.14338 0.14889 0.15118 Eigenvalues --- 0.15346 0.15449 0.15649 0.15879 0.15985 Eigenvalues --- 0.17191 0.17968 0.18049 0.18294 0.18702 Eigenvalues --- 0.19779 0.20482 0.20697 0.21174 0.21670 Eigenvalues --- 0.22076 0.22168 0.22432 0.22758 0.22856 Eigenvalues --- 0.23643 0.23711 0.24139 0.24818 0.25745 Eigenvalues --- 0.26525 0.27220 0.27927 0.28460 0.29036 Eigenvalues --- 0.30212 0.30478 0.31243 0.31939 0.32727 Eigenvalues --- 0.33159 0.33857 0.33960 0.34546 0.34663 Eigenvalues --- 0.34908 0.35097 0.35318 0.35596 0.35840 Eigenvalues --- 0.35886 0.36133 0.36489 0.36569 0.37048 Eigenvalues --- 0.37488 0.37743 0.38363 0.38843 0.41078 Eigenvalues --- 0.41183 0.42029 0.42822 0.43865 0.44239 Eigenvalues --- 0.44862 0.45441 0.45945 0.46709 0.46917 Eigenvalues --- 0.47532 0.48239 0.48847 0.49702 0.51089 Eigenvalues --- 0.51516 0.52159 0.52587 0.54832 0.56258 Eigenvalues --- 0.60949 0.63563 1.22007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.44956041D-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=T Rises=F RFO-DIIS coefs: 0.05647 0.94353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023865 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28330 -0.00001 -0.00002 -0.00000 -0.00003 3.28328 R2 3.24200 0.00000 0.00001 -0.00001 0.00001 3.24201 R3 2.56033 -0.00000 -0.00000 -0.00000 -0.00001 2.56032 R4 2.52869 0.00001 0.00001 0.00000 0.00001 2.52870 R5 2.64239 0.00000 0.00000 0.00000 0.00001 2.64240 R6 1.83999 0.00000 0.00001 -0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00001 0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00001 2.54724 R9 2.71966 0.00001 0.00002 0.00000 0.00002 2.71968 R10 2.49544 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00001 -0.00001 0.00000 2.56541 R12 2.48960 0.00001 0.00002 -0.00001 0.00001 2.48961 R13 2.46129 -0.00001 -0.00001 0.00000 -0.00001 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19525 0.00001 0.00001 0.00000 0.00001 2.19526 R16 2.04340 0.00000 0.00001 0.00000 0.00001 2.04341 R17 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00001 -0.00001 0.00000 2.93210 R19 2.06356 0.00000 0.00001 0.00000 0.00001 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R21 2.95280 -0.00000 -0.00000 -0.00001 -0.00001 2.95279 R22 2.87476 -0.00001 -0.00001 -0.00000 -0.00002 2.87474 R23 2.89422 0.00000 0.00001 0.00000 0.00001 2.89423 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06723 -0.00000 -0.00002 0.00001 -0.00001 2.06722 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06578 -0.00001 -0.00003 0.00000 -0.00002 2.06575 R28 2.06537 -0.00000 -0.00001 0.00000 -0.00001 2.06536 R29 2.59097 -0.00000 0.00000 -0.00001 -0.00000 2.59096 R30 2.04167 0.00000 0.00001 -0.00001 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77410 R32 2.70174 0.00001 0.00001 0.00000 0.00002 2.70176 R33 2.64775 0.00000 0.00001 -0.00001 0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 -0.00000 -0.00001 2.64694 R35 2.61628 -0.00000 0.00000 -0.00001 -0.00000 2.61627 R36 2.05125 0.00000 0.00001 -0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00001 0.00000 0.00001 2.64785 R38 2.05002 0.00000 0.00000 -0.00000 0.00000 2.05002 R39 2.64594 0.00000 0.00001 0.00000 0.00001 2.64595 R40 2.61817 -0.00001 -0.00001 0.00000 -0.00001 2.61816 R41 2.05007 -0.00000 -0.00001 0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00001 0.00000 -0.00001 2.04910 R43 2.63422 -0.00000 -0.00000 0.00001 0.00000 2.63422 R44 2.63654 -0.00001 -0.00002 0.00000 -0.00002 2.63652 R45 2.61991 0.00000 0.00001 0.00000 0.00001 2.61992 R46 2.04600 0.00000 0.00001 0.00000 0.00001 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62817 -0.00000 -0.00001 -0.00000 -0.00001 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61623 -0.00001 -0.00001 -0.00000 -0.00002 2.61622 R51 2.04924 -0.00000 -0.00001 -0.00000 -0.00001 2.04923 A1 1.56255 0.00000 0.00001 -0.00000 0.00001 1.56256 A2 1.86336 0.00001 0.00001 -0.00000 0.00001 1.86337 A3 1.91554 -0.00000 -0.00001 0.00000 -0.00000 1.91554 A4 2.10021 0.00000 0.00001 -0.00000 0.00001 2.10022 A5 2.26391 -0.00000 -0.00001 -0.00000 -0.00001 2.26390 A6 1.78350 0.00000 0.00001 -0.00000 0.00001 1.78351 A7 1.78416 0.00000 -0.00001 0.00001 0.00000 1.78416 A8 1.96239 0.00000 0.00001 -0.00001 0.00001 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12028 0.00000 0.00001 -0.00001 0.00001 2.12029 A11 2.14882 0.00000 -0.00001 0.00001 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00001 -0.00000 1.92745 A13 2.14416 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 -0.00001 0.00000 -0.00000 2.21157 A15 1.95206 0.00001 0.00003 0.00000 0.00003 1.95209 A16 1.91237 -0.00000 -0.00000 -0.00001 -0.00002 1.91235 A17 1.85490 -0.00000 -0.00001 0.00001 -0.00000 1.85490 A18 1.92671 -0.00000 -0.00001 0.00000 -0.00000 1.92671 A19 1.91591 -0.00000 -0.00001 -0.00001 -0.00001 1.91590 A20 1.89998 0.00000 0.00001 0.00000 0.00001 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 0.00000 1.92009 A22 1.92682 -0.00000 -0.00000 -0.00000 -0.00001 1.92681 A23 1.86848 0.00000 -0.00000 0.00000 -0.00000 1.86848 A24 1.91608 0.00000 0.00003 -0.00000 0.00003 1.91610 A25 1.90543 0.00000 -0.00001 0.00001 0.00000 1.90543 A26 1.92636 -0.00000 -0.00002 -0.00000 -0.00002 1.92634 A27 1.93709 0.00000 0.00000 0.00000 0.00001 1.93710 A28 1.92197 0.00000 0.00002 -0.00000 0.00001 1.92198 A29 1.88711 -0.00000 -0.00001 0.00001 -0.00000 1.88710 A30 1.91515 -0.00000 -0.00001 -0.00001 -0.00002 1.91513 A31 1.90900 0.00000 0.00001 -0.00000 0.00001 1.90900 A32 1.89275 -0.00000 -0.00000 -0.00000 -0.00000 1.89275 A33 1.91515 0.00000 -0.00001 0.00001 -0.00000 1.91514 A34 1.93201 0.00000 0.00001 -0.00001 0.00000 1.93201 A35 1.92707 0.00000 -0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 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-0.00001 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00001 2.10267 A56 2.08834 0.00000 0.00001 -0.00000 0.00000 2.08835 A57 2.09467 0.00000 -0.00001 0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07928 -0.00000 -0.00001 0.00000 -0.00001 2.07927 A65 2.09637 0.00000 0.00001 -0.00000 0.00001 2.09638 A66 2.09859 0.00000 -0.00000 0.00000 -0.00000 2.09859 A67 2.13779 -0.00000 0.00001 -0.00000 0.00000 2.13779 A68 2.04630 0.00000 -0.00000 0.00000 -0.00000 2.04630 A69 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08493 0.00000 0.00001 0.00000 0.00001 2.08494 A71 2.10436 0.00000 -0.00000 0.00000 -0.00000 2.10436 A72 2.07358 0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 2.07585 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0.00000 -0.00004 -0.94570 D7 -3.04304 0.00000 -0.00003 0.00001 -0.00002 -3.04305 D8 0.00972 0.00000 0.00002 0.00001 0.00002 0.00975 D9 3.06968 0.00000 -0.00003 0.00000 -0.00003 3.06965 D10 -0.01212 -0.00000 -0.00002 -0.00001 -0.00003 -0.01215 D11 3.13154 -0.00000 -0.00004 -0.00001 -0.00004 3.13150 D12 -3.06208 -0.00000 0.00003 -0.00000 0.00002 -3.06206 D13 0.08158 -0.00000 0.00002 -0.00000 0.00001 0.08159 D14 -1.59785 0.00000 -0.00003 0.00002 -0.00001 -1.59786 D15 2.54299 -0.00000 -0.00004 0.00003 -0.00001 2.54297 D16 0.49281 0.00000 -0.00004 0.00003 -0.00001 0.49279 D17 1.44381 -0.00000 -0.00009 0.00002 -0.00007 1.44373 D18 -0.69854 -0.00000 -0.00010 0.00002 -0.00008 -0.69862 D19 -2.74873 -0.00000 -0.00009 0.00002 -0.00007 -2.74880 D20 -0.00460 0.00000 -0.00000 -0.00000 -0.00001 -0.00461 D21 3.12969 -0.00000 -0.00004 -0.00000 -0.00004 3.12965 D22 -0.00232 -0.00000 -0.00001 -0.00000 -0.00001 -0.00233 D23 -3.13648 0.00000 0.00003 -0.00000 0.00003 -3.13645 D24 0.00850 0.00000 0.00002 0.00000 0.00002 0.00853 D25 -3.13525 0.00000 0.00003 0.00000 0.00004 -3.13522 D26 -0.00703 0.00000 0.00006 -0.00001 0.00005 -0.00698 D27 -3.13778 0.00000 0.00015 -0.00002 0.00013 -3.13765 D28 0.01340 -0.00000 -0.00004 0.00001 -0.00002 0.01338 D29 -3.14086 -0.00000 -0.00002 0.00002 -0.00000 -3.14086 D30 0.88577 -0.00000 -0.00013 0.00002 -0.00011 0.88566 D31 3.00954 0.00000 -0.00012 0.00002 -0.00010 3.00944 D32 -1.15980 -0.00000 -0.00012 0.00002 -0.00011 -1.15991 D33 3.01994 0.00000 -0.00012 0.00001 -0.00011 3.01982 D34 -1.13948 0.00000 -0.00011 0.00000 -0.00011 -1.13958 D35 0.97437 -0.00000 -0.00012 0.00000 -0.00011 0.97426 D36 -1.16869 -0.00000 -0.00013 0.00001 -0.00012 -1.16880 D37 0.95509 0.00000 -0.00011 0.00000 -0.00011 0.95498 D38 3.06893 -0.00000 -0.00012 0.00000 -0.00011 3.06882 D39 -1.01892 0.00000 0.00000 0.00002 0.00002 -1.01890 D40 1.10531 0.00000 0.00000 0.00001 0.00001 1.10532 D41 -3.11270 0.00000 0.00000 0.00001 0.00001 -3.11269 D42 -3.13866 0.00000 -0.00001 0.00002 0.00001 -3.13865 D43 -1.01443 -0.00000 -0.00002 0.00001 -0.00001 -1.01444 D44 1.05074 -0.00000 -0.00002 0.00001 -0.00000 1.05074 D45 1.04332 0.00000 -0.00001 0.00001 0.00000 1.04332 D46 -3.11563 -0.00000 -0.00001 0.00000 -0.00001 -3.11565 D47 -1.05046 -0.00000 -0.00001 0.00001 -0.00001 -1.05047 D48 -0.03801 -0.00000 -0.00001 0.00002 0.00001 -0.03800 D49 3.13870 -0.00000 -0.00003 0.00001 -0.00001 3.13868 D50 2.03992 -0.00000 -0.00002 0.00003 0.00001 2.03994 D51 -1.06655 -0.00000 -0.00003 0.00002 -0.00001 -1.06657 D52 -2.13569 0.00000 0.00000 0.00003 0.00003 -2.13565 D53 1.04102 0.00000 -0.00001 0.00002 0.00001 1.04103 D54 0.99645 -0.00000 0.00000 0.00006 0.00006 0.99650 D55 3.09545 0.00000 0.00001 0.00006 0.00006 3.09551 D56 -1.08996 0.00000 0.00003 0.00005 0.00008 -1.08988 D57 -1.13177 -0.00000 -0.00001 0.00006 0.00005 -1.13171 D58 0.96723 -0.00000 -0.00000 0.00006 0.00006 0.96729 D59 3.06501 0.00000 0.00002 0.00006 0.00007 3.06508 D60 3.07714 -0.00000 -0.00001 0.00007 0.00006 3.07721 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-0.00000 -0.00000 -0.00000 -0.01249 D80 3.10686 -0.00000 -0.00001 0.00000 -0.00000 3.10686 D81 -3.13192 0.00000 0.00003 -0.00001 0.00002 -3.13190 D82 0.00366 -0.00000 -0.00002 0.00001 -0.00002 0.00364 D83 0.00927 0.00000 0.00002 -0.00000 0.00001 0.00929 D84 -3.13834 -0.00000 -0.00004 0.00001 -0.00002 -3.13836 D85 0.00649 -0.00000 -0.00002 0.00001 -0.00001 0.00648 D86 3.13769 0.00000 0.00000 0.00001 0.00001 3.13770 D87 -3.11309 -0.00000 -0.00001 -0.00000 -0.00001 -3.11311 D88 0.01811 0.00000 0.00001 0.00000 0.00001 0.01812 D89 3.14124 0.00000 0.00003 0.00000 0.00004 3.14127 D90 0.00286 0.00000 0.00002 -0.00000 0.00002 0.00287 D91 0.00995 0.00000 0.00001 -0.00000 0.00001 0.00996 D92 -3.12843 -0.00000 -0.00000 -0.00000 -0.00000 -3.12843 D93 3.13880 -0.00000 -0.00002 -0.00001 -0.00003 3.13877 D94 -0.00092 -0.00000 -0.00001 -0.00001 -0.00001 -0.00093 D95 -0.00602 -0.00000 -0.00000 -0.00001 -0.00001 -0.00602 D96 3.13746 0.00000 0.00001 -0.00000 0.00000 3.13746 D97 -0.00013 -0.00000 -0.00002 0.00001 -0.00001 -0.00013 D98 -3.13564 0.00000 0.00004 -0.00001 0.00003 -3.13561 D99 3.13957 -0.00000 -0.00003 0.00001 -0.00002 3.13955 D100 0.00406 0.00000 0.00003 -0.00001 0.00002 0.00408 D101 -3.10975 0.00000 0.00002 0.00000 0.00002 -3.10973 D102 0.01956 -0.00000 -0.00002 0.00000 -0.00002 0.01954 D103 -0.00148 0.00000 0.00003 0.00002 0.00005 -0.00143 D104 3.12783 0.00000 -0.00000 0.00001 0.00001 3.12784 D105 -0.02516 -0.00000 0.00000 -0.00004 -0.00004 -0.02520 D106 3.10739 0.00000 0.00002 0.00000 0.00002 3.10742 D107 -3.13263 -0.00000 -0.00001 -0.00005 -0.00006 -3.13269 D108 -0.00008 -0.00000 0.00001 -0.00001 -0.00000 -0.00008 D109 -3.14118 -0.00000 -0.00002 -0.00001 -0.00003 -3.14120 D110 0.00211 -0.00000 -0.00004 -0.00001 -0.00005 0.00206 D111 0.01283 0.00000 0.00002 -0.00001 0.00001 0.01285 D112 -3.12706 -0.00000 -0.00001 -0.00001 -0.00002 -3.12708 D113 -3.14098 -0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D114 -0.00161 0.00000 0.00001 0.00001 0.00002 -0.00160 D115 -0.00109 0.00000 0.00002 -0.00000 0.00001 -0.00107 D116 3.13828 0.00000 0.00004 0.00000 0.00005 3.13833 D117 -0.00049 0.00000 0.00002 0.00001 0.00003 -0.00046 D118 3.14119 0.00000 -0.00000 0.00001 0.00001 3.14120 D119 -3.13982 0.00000 -0.00000 0.00000 -0.00000 -3.13982 D120 0.00186 -0.00000 -0.00003 0.00000 -0.00002 0.00184 D121 3.13378 0.00000 -0.00001 0.00003 0.00002 3.13380 D122 0.00107 -0.00000 -0.00003 -0.00001 -0.00004 0.00103 D123 -0.00790 0.00000 0.00001 0.00003 0.00004 -0.00786 D124 -3.14061 -0.00000 -0.00001 -0.00001 -0.00002 -3.14062 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001428 0.000006 NO RMS Displacement 0.000239 0.000004 NO Predicted change in Energy=-3.684608D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932648 6.655187 2 9 0 -2.048460 10.786330 2.831786 3 9 0 2.369577 9.510070 -0.033305 4 8 0 1.063253 8.401859 4.432464 5 7 0 1.116167 11.122814 5.115057 6 7 0 2.082065 10.826760 6.007291 7 7 0 2.796626 12.409210 4.554804 8 7 0 -0.504014 7.371627 6.474169 9 7 0 3.790351 4.335446 11.992566 10 6 0 3.063926 11.625371 5.630491 11 6 0 1.562620 12.059118 4.254264 12 6 0 -0.124545 10.393499 5.118205 13 6 0 -0.076262 9.167875 4.167950 14 6 0 -1.366553 8.305734 4.350763 15 6 0 -1.345557 7.084252 3.427061 16 6 0 -1.491314 7.859251 5.778575 17 6 0 -2.204457 7.262016 8.025255 18 6 0 -0.879873 7.033824 7.754586 19 6 0 3.001866 4.798034 11.275762 20 6 0 0.115775 6.469320 8.673837 21 6 0 -0.119581 6.404938 10.053557 22 6 0 0.820867 5.856405 10.908796 23 6 0 2.028336 5.364774 10.395357 24 6 0 2.278129 5.434496 9.019409 25 6 0 1.329011 5.981875 8.171424 26 6 0 0.036597 9.654008 2.730892 27 6 0 1.163751 9.344265 1.971464 28 6 0 1.277949 9.821962 0.674979 29 6 0 0.301308 10.612561 0.089013 30 6 0 -0.827810 10.929837 0.836443 31 6 0 -0.939410 10.449652 2.130140 32 1 0 4.007959 11.647108 6.157366 33 1 0 0.960261 12.445460 3.443397 34 1 0 0.944302 8.018620 5.319613 35 1 0 -2.230686 8.930538 4.106711 36 1 0 -2.751817 7.052555 8.932892 37 1 0 -1.038915 6.806084 10.468487 38 1 0 0.634285 5.812706 11.976563 39 1 0 3.215069 5.056965 8.623795 40 1 0 1.517003 6.032303 7.104701 41 1 0 1.949458 8.739790 2.406806 42 1 0 0.429795 10.968754 -0.926745 43 1 0 -1.624430 11.544395 0.431909 44 1 0 -0.941863 11.060919 4.837143 45 1 0 -0.279919 10.058411 6.145528 46 1 0 -0.449809 6.490503 3.621307 47 1 0 -2.227604 6.459944 3.592017 48 1 0 -1.333191 7.398122 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862883 0.000000 3 F 8.714638 5.418177 0.000000 4 O 4.646099 4.234457 4.783065 0.000000 5 N 5.422771 3.916812 5.538737 2.805766 0.000000 6 N 5.875150 5.210250 6.189115 3.065649 1.347846 7 N 7.611280 5.392346 5.444092 4.367884 2.189210 8 N 2.554530 5.226133 7.428169 2.772411 4.306225 9 N 9.348536 12.634299 13.168785 9.007104 10.025953 10 C 7.164588 5.888398 6.085656 3.978566 2.076536 11 C 6.596579 4.084524 5.052927 3.695493 1.347943 12 C 4.077574 3.013881 5.791300 2.418209 1.439193 13 C 4.024878 2.879982 4.873374 1.398299 2.478040 14 C 2.843208 2.987582 5.884654 2.433078 3.831968 15 C 3.720677 3.814945 5.626806 2.923917 5.021892 16 C 1.737435 4.190677 7.170052 2.938069 4.229664 17 C 1.715597 6.278315 9.534984 4.988518 5.865284 18 C 2.543126 6.299274 8.794428 4.084575 5.260335 19 C 8.189818 11.518082 12.267765 7.973488 9.028454 20 C 3.982411 7.579582 9.494215 4.756225 5.943123 21 C 4.703169 8.664361 10.843549 6.081405 6.940764 22 C 6.076479 9.888139 11.639474 6.962828 7.835157 23 C 6.764797 10.159780 11.227507 6.761018 7.865662 24 C 6.291202 9.254630 9.928258 5.596538 6.996505 25 C 4.975424 7.937370 8.991581 4.461701 5.984641 26 C 5.246047 2.374826 3.619986 2.348882 3.001184 27 C 6.417181 3.624639 2.345337 2.637186 3.612156 28 C 7.585798 4.080052 1.338131 4.022621 4.629544 29 C 7.818352 3.615856 2.346952 4.932882 5.117174 30 C 6.893057 2.343497 3.604925 4.785201 4.703490 31 C 5.569078 1.354863 4.063582 3.674889 3.686227 32 H 7.937935 6.962804 6.750972 4.709376 3.118294 33 H 6.803119 3.489869 4.763418 4.164081 2.137322 34 H 4.155321 4.775576 5.736686 0.973681 3.115669 35 H 2.840152 2.258894 6.215948 3.351962 4.126046 36 H 2.453373 7.187439 10.614176 6.052209 6.790005 37 H 4.428946 8.670683 11.367366 6.587806 7.206785 38 H 6.778179 10.749931 12.685373 7.987563 8.689633 39 H 7.116377 9.699367 9.771918 5.778052 7.315131 40 H 4.911497 7.319228 7.985792 3.600214 5.480205 41 H 6.564638 4.511351 2.593062 2.236705 3.702404 42 H 8.854144 4.505728 2.586261 5.975896 6.082615 43 H 7.323768 2.552229 4.506328 5.753573 5.442469 44 H 4.157472 2.306819 6.090323 3.354825 2.077632 45 H 3.481518 3.826028 6.745257 2.735483 2.035653 46 H 4.211261 4.651146 5.515697 2.569165 5.112911 47 H 3.483173 4.396324 6.601538 3.912432 5.936565 48 H 4.615695 3.492201 4.898568 3.310905 5.229909 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340936 6.321031 0.000000 9 N 8.993270 11.022406 7.623166 0.000000 10 C 1.320533 1.357555 5.615721 9.702921 0.000000 11 C 2.204911 1.317444 5.583147 11.157921 2.082320 12 C 2.418123 3.593572 3.333819 9.964098 3.456341 13 C 3.285338 4.348493 2.954341 9.976355 4.247245 14 C 4.581770 5.849120 2.474951 10.037628 5.682150 15 C 5.693202 6.839932 3.174217 10.358637 6.702269 16 C 4.650533 6.370728 1.302456 8.884079 5.912343 17 C 5.929067 7.971729 2.304211 7.761577 7.247731 18 C 5.119812 7.256034 1.376535 6.859497 6.414641 19 C 8.059054 10.155954 6.478415 1.161681 8.859202 20 C 5.473943 7.709455 2.456997 5.391649 6.673710 21 C 6.385297 8.648227 3.727505 4.830126 7.546598 22 C 7.093645 9.338956 4.870023 3.507949 8.134666 23 C 7.006518 9.182941 5.080941 2.591387 7.935455 24 C 6.179628 8.297480 4.239226 3.512035 7.101350 25 C 5.359428 7.519606 2.858682 4.834257 6.427699 26 C 4.036593 4.305295 4.417426 11.320617 4.632351 27 C 4.396475 4.328258 5.191059 11.506944 4.711962 28 C 5.485415 4.904414 6.542946 12.825825 5.567683 29 C 6.184092 5.421979 7.205721 13.902164 6.274219 30 C 5.934279 5.399194 6.674553 13.757633 6.213877 31 C 4.929890 4.865884 5.341761 12.530826 5.446234 32 H 2.098705 2.148565 6.223986 9.357206 1.081327 33 H 3.232984 2.146807 6.088798 12.118994 3.143459 34 H 3.106936 4.826315 1.961943 8.135973 4.195009 35 H 5.080126 6.129912 3.319105 10.934096 6.133265 36 H 6.794863 8.868293 3.346601 7.716491 8.101811 37 H 6.768206 9.004335 4.069464 5.634596 7.966494 38 H 7.928998 10.162288 5.831149 3.484724 8.942195 39 H 6.435862 8.413518 4.879562 3.492872 7.219880 40 H 4.950800 6.986011 2.505168 5.651429 5.987376 41 H 4.163715 4.335463 4.943161 10.708591 4.467747 42 H 7.129587 6.142002 8.281597 14.906465 7.096981 43 H 6.733349 6.106710 7.428071 14.660749 7.000892 44 H 3.250879 3.984207 4.059857 10.900729 4.122420 45 H 2.487657 4.185904 2.716069 9.138231 3.728528 46 H 5.559354 6.814825 2.986325 9.628146 6.538349 47 H 6.593624 7.846249 3.479760 10.549810 7.670548 48 H 6.047735 6.848004 4.177148 11.314930 6.911473 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324556 1.551602 0.000000 14 C 4.762065 2.547609 1.562549 0.000000 15 C 5.821603 3.911771 2.549807 1.531563 0.000000 16 C 5.411925 2.954075 2.511769 1.501186 2.480220 17 C 7.171013 4.752173 4.800032 3.910667 4.681100 18 C 6.593300 4.336870 4.250167 3.666145 4.352802 19 C 10.202755 8.888148 8.893333 8.907449 9.258995 20 C 7.271302 5.300892 5.255673 4.925310 5.481086 21 C 8.272325 6.345577 6.502005 6.139204 6.773104 22 C 9.127248 7.416871 7.563708 7.334290 7.885263 23 C 9.096381 7.600743 7.594307 7.530712 7.930757 24 C 8.191714 6.751588 6.558805 6.582094 6.864922 25 C 7.234058 5.558543 5.305958 5.221478 5.556756 26 C 3.230165 2.504412 1.521249 2.531927 2.999774 27 C 3.569412 3.558452 2.528497 3.625196 3.677370 28 C 4.230507 4.694241 3.802968 4.775325 4.685275 29 C 4.586148 5.051941 4.343662 5.125010 5.128712 30 C 4.320987 4.372153 3.842951 4.418892 4.665607 31 C 3.655467 3.097691 2.557469 3.116088 3.629446 32 H 3.125897 4.441732 5.175445 6.581335 7.545486 33 H 1.081481 2.862225 3.513107 4.834740 5.836062 34 H 4.224087 2.612096 1.920589 2.522132 3.114202 35 H 4.919244 2.756665 2.168322 1.093923 2.157347 36 H 8.097506 5.711068 5.859850 4.948264 5.682671 37 H 8.542770 6.506238 6.797171 6.307364 7.053588 38 H 9.975639 8.282304 8.528568 8.268698 8.867390 39 H 8.417454 7.205607 6.898332 7.057234 7.205224 40 H 6.667051 5.065656 4.582009 4.589941 4.777645 41 H 3.818466 3.793142 2.718166 3.868243 3.826076 42 H 5.414337 6.097510 5.427262 6.178239 6.098922 43 H 5.003261 5.053275 4.690701 5.090466 5.379738 44 H 2.758367 1.091995 2.186481 2.829836 4.238535 45 H 3.312803 1.091704 2.178382 2.733831 4.167886 46 H 5.954828 4.192836 2.758020 2.160460 1.092078 47 H 6.793757 4.714336 3.506118 2.173487 1.093150 48 H 5.798500 4.234337 2.812088 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731674 6.613834 5.697836 0.000000 20 C 3.591265 2.536238 1.467993 4.229980 0.000000 21 C 4.719338 3.032375 2.501761 3.717440 1.401130 22 C 5.973001 4.409437 3.771985 2.451851 2.422367 23 C 6.318625 5.208977 4.268147 1.429709 2.800275 24 C 5.530926 4.941836 3.759069 2.453570 2.421994 25 C 4.147831 3.761053 2.481837 3.719790 1.400700 26 C 3.852796 6.226895 5.739580 10.265871 6.742930 27 C 4.873267 7.233876 6.554314 10.517454 7.367861 28 C 6.129254 8.526842 7.908903 11.856995 8.750577 29 C 6.570032 8.971563 8.541871 12.893606 9.534153 30 C 5.856057 8.187007 7.939920 12.698220 9.067045 31 C 4.508421 6.820099 6.580716 11.450626 7.731523 32 H 6.688300 7.830208 6.908285 8.609298 6.949188 33 H 5.700578 7.607690 7.159486 11.135403 7.986546 34 H 2.483600 4.219908 3.197894 7.076825 3.786503 35 H 2.118834 4.259066 4.327726 9.790428 5.694042 36 H 3.491323 1.080408 2.211997 6.608840 2.937747 37 H 4.827950 2.745132 2.728080 4.583870 2.160437 38 H 6.864516 5.076593 4.648537 2.669479 3.407051 39 H 6.172367 5.881476 4.629475 2.673093 3.406299 40 H 3.761160 4.026025 2.677762 4.596301 2.148630 41 H 4.897254 7.141834 6.286031 9.762345 6.913257 42 H 7.636818 10.040791 9.621040 13.913824 10.607294 43 H 6.494986 8.736939 8.632567 13.583267 9.834332 44 H 3.382139 5.117603 4.973209 9.809818 6.076315 45 H 2.537408 3.880340 3.478094 8.047420 4.408003 46 H 2.758987 4.802997 4.190960 8.565581 5.084132 47 H 2.698373 4.505269 4.412788 9.441887 5.596107 48 H 3.433131 5.713486 5.405729 10.231503 6.524696 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785719 2.423098 1.400175 0.000000 25 C 2.412431 2.786962 2.411585 1.385470 0.000000 26 C 8.012632 9.050690 9.006030 7.897733 6.689864 27 C 8.695218 9.599930 9.356592 8.136440 7.054962 28 C 10.079031 10.984789 10.719858 9.480492 8.422919 29 C 10.824665 11.830413 11.693699 10.510573 9.371488 30 C 10.292302 11.397813 11.423673 10.334725 9.106928 31 C 8.933777 10.062868 10.147774 9.108588 7.848814 32 H 7.726399 8.140386 7.832445 7.055505 6.582405 33 H 9.019322 9.958276 9.980312 9.054408 8.016742 34 H 5.113320 5.994112 5.829340 4.705877 3.525501 35 H 6.797088 8.064157 8.390531 7.529032 6.155319 36 H 2.933251 4.254297 5.276104 5.284501 4.287113 37 H 1.085476 2.134139 3.389801 3.870899 3.400425 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404782 2.154417 1.084849 2.148793 40 H 3.393084 3.871264 3.396391 2.145412 1.084335 41 H 8.258648 9.048286 8.672595 7.399968 6.420427 42 H 11.903666 12.898414 12.733809 11.531276 10.414136 43 H 11.011571 12.169547 12.280093 11.238593 9.978203 44 H 7.040261 8.188965 8.494815 7.714682 6.486214 45 H 5.352220 6.446495 6.739385 6.015263 4.828152 46 H 6.441290 7.424567 7.300425 6.139731 4.911870 47 H 6.796932 7.949383 8.099250 7.128096 5.817992 48 H 7.831935 8.930469 8.926175 7.808722 6.529241 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611140 5.560070 6.390671 7.185712 7.225743 33 H 3.025397 3.438809 3.827245 3.878870 3.505784 34 H 3.193728 3.607713 4.993595 5.873768 5.631551 35 H 2.748973 4.031457 4.988180 5.038064 4.081655 36 H 7.280632 8.309337 9.596966 10.010465 9.180828 37 H 8.314913 9.137478 10.506007 11.136380 10.479799 38 H 10.029720 10.623288 12.008924 12.824326 12.346053 39 H 8.121687 8.175717 9.467909 10.592315 10.558330 40 H 5.868437 6.119150 7.467261 8.466201 8.293072 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715341 3.948750 4.877109 4.928614 4.004471 45 H 3.453038 4.474036 5.692958 6.109524 5.407953 46 H 3.322226 3.670083 4.771228 5.480204 5.254144 47 H 4.008764 4.737804 5.665791 5.992550 5.434386 48 H 2.662386 3.192065 3.949802 4.272456 3.887377 31 32 33 34 35 31 C 0.000000 32 H 6.490679 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822214 4.808051 0.000000 35 H 2.807479 7.106731 4.793412 3.518987 0.000000 36 H 7.816810 8.631803 8.543857 5.258361 5.204846 37 H 9.100194 8.215365 9.227738 5.649274 6.812182 38 H 10.996811 8.904211 10.812706 7.019769 8.936639 39 H 9.407886 7.081096 9.301104 4.984516 8.066279 40 H 7.091770 6.215170 7.405653 2.731297 5.606504 41 H 3.368342 5.172680 3.973037 3.164628 4.516599 42 H 3.389503 7.965428 4.643296 6.927120 6.047161 43 H 2.133472 8.032136 4.069595 6.551268 4.550161 44 H 2.775161 5.156292 2.734512 3.611921 2.594825 45 H 4.087951 4.572745 3.812816 2.518253 3.038810 46 H 4.258891 7.272816 6.122210 2.676365 3.059560 47 H 4.440079 8.507052 6.783139 3.933834 2.523639 48 H 3.086980 7.800546 5.644986 3.769875 2.476798 36 37 38 39 40 36 H 0.000000 37 H 2.313620 0.000000 38 H 4.718776 2.461847 0.000000 39 H 6.299337 4.955671 4.297981 0.000000 40 H 4.754579 4.294940 4.956052 2.478378 0.000000 41 H 8.218184 8.812508 10.093452 7.335934 5.439460 42 H 11.075726 12.220321 13.896834 11.572373 9.489715 43 H 9.680616 11.114285 13.085606 11.515836 9.207492 44 H 6.009831 7.058688 8.999961 8.225951 6.039438 45 H 4.786945 5.462754 7.270677 6.585682 4.512038 46 H 5.816191 6.879717 8.452513 6.364844 4.026454 47 H 5.399160 6.987034 8.883127 7.543860 5.152078 48 H 6.713366 8.115233 9.923412 8.071541 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433273 5.925567 4.483942 0.000000 45 H 4.548289 7.165854 6.054858 1.776250 0.000000 46 H 3.505822 6.443074 6.090469 4.754900 4.373845 47 H 4.904108 6.914503 6.016789 4.936845 4.823159 48 H 3.546345 5.176255 4.590464 4.427825 4.729057 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340545 0.0735366 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5101024165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4726869948 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000165 -0.000061 0.000084 Rot= 1.000000 0.000003 -0.000003 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000001209 -0.000000682 2 9 0.000000065 -0.000000426 -0.000000078 3 9 0.000000966 0.000000796 0.000000253 4 8 0.000000293 0.000000036 -0.000000031 5 7 -0.000000229 0.000000125 0.000000813 6 7 -0.000001350 0.000000969 -0.000000740 7 7 -0.000000019 0.000001195 0.000001244 8 7 0.000000346 -0.000000134 -0.000000959 9 7 -0.000000474 0.000000387 0.000000058 10 6 -0.000000361 0.000000363 0.000000785 11 6 -0.000001177 -0.000000612 0.000000493 12 6 -0.000000466 0.000000537 -0.000000007 13 6 -0.000000095 -0.000000471 -0.000000037 14 6 0.000000114 -0.000000540 -0.000000080 15 6 0.000000581 -0.000000154 -0.000000325 16 6 -0.000000259 0.000000191 -0.000000263 17 6 -0.000001119 -0.000000329 -0.000000520 18 6 -0.000000398 -0.000000407 0.000000001 19 6 0.000000095 0.000000156 0.000000563 20 6 0.000000163 -0.000000328 -0.000000742 21 6 -0.000000694 -0.000000232 0.000000239 22 6 0.000000225 -0.000000632 0.000000171 23 6 -0.000000211 -0.000000062 -0.000000097 24 6 0.000000185 0.000000144 0.000000367 25 6 0.000000615 -0.000000304 -0.000000176 26 6 0.000000093 0.000000319 -0.000000130 27 6 0.000000409 0.000000734 0.000000288 28 6 0.000000420 0.000000439 0.000000232 29 6 0.000000555 0.000000432 -0.000000074 30 6 0.000000290 0.000000226 -0.000000020 31 6 0.000000190 -0.000000218 0.000000177 32 1 -0.000000772 0.000000868 0.000000867 33 1 -0.000000493 0.000000350 0.000000390 34 1 0.000000086 0.000000149 0.000000294 35 1 0.000000244 -0.000000315 -0.000000448 36 1 -0.000000296 -0.000001028 -0.000000588 37 1 -0.000000667 -0.000000598 -0.000000320 38 1 -0.000000554 -0.000000388 -0.000000110 39 1 0.000000094 0.000000466 0.000000335 40 1 0.000000175 0.000000162 -0.000000019 41 1 0.000000617 0.000000496 0.000000349 42 1 0.000000581 0.000000467 0.000000139 43 1 0.000000167 -0.000000134 -0.000000153 44 1 -0.000000436 -0.000000461 0.000000068 45 1 -0.000000613 -0.000000367 0.000000048 46 1 0.000000847 -0.000000093 -0.000000362 47 1 0.000000992 -0.000000343 -0.000000583 48 1 0.000000764 -0.000000225 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001350 RMS 0.000000500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000931 RMS 0.000000196 Search for a local minimum. Step number 244 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -3.65D-09 DEPred=-3.68D-09 R= 9.92D-01 Trust test= 9.92D-01 RLast= 7.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00144 0.00290 0.00310 0.00402 0.00492 Eigenvalues --- 0.00615 0.00655 0.01033 0.01257 0.01510 Eigenvalues --- 0.01561 0.01656 0.01735 0.01816 0.01930 Eigenvalues --- 0.01956 0.02013 0.02053 0.02108 0.02122 Eigenvalues --- 0.02157 0.02184 0.02196 0.02212 0.02269 Eigenvalues --- 0.02289 0.02359 0.02397 0.02558 0.02617 Eigenvalues --- 0.02835 0.03080 0.03724 0.03930 0.04379 Eigenvalues --- 0.04680 0.04750 0.05075 0.05140 0.05309 Eigenvalues --- 0.05457 0.05559 0.05731 0.06259 0.06560 Eigenvalues --- 0.06837 0.07491 0.07919 0.08556 0.10700 Eigenvalues --- 0.11116 0.11853 0.12568 0.13355 0.13557 Eigenvalues --- 0.14083 0.14291 0.14500 0.15060 0.15156 Eigenvalues --- 0.15408 0.15605 0.15791 0.15967 0.16434 Eigenvalues --- 0.17063 0.17902 0.18501 0.18521 0.19074 Eigenvalues --- 0.20244 0.20707 0.20912 0.21511 0.21798 Eigenvalues --- 0.22170 0.22477 0.22700 0.22850 0.23070 Eigenvalues --- 0.23665 0.24508 0.24820 0.25221 0.26297 Eigenvalues --- 0.26707 0.27275 0.28016 0.28591 0.29497 Eigenvalues --- 0.30222 0.31679 0.32109 0.32757 0.33117 Eigenvalues --- 0.33582 0.34232 0.34493 0.34607 0.34806 Eigenvalues --- 0.35036 0.35209 0.35348 0.35741 0.35835 Eigenvalues --- 0.35923 0.36329 0.36516 0.36814 0.37177 Eigenvalues --- 0.37433 0.38213 0.38837 0.39248 0.41374 Eigenvalues --- 0.41634 0.42919 0.43575 0.43900 0.44381 Eigenvalues --- 0.45477 0.45856 0.46404 0.46892 0.47129 Eigenvalues --- 0.47893 0.48167 0.49172 0.49835 0.51378 Eigenvalues --- 0.51946 0.52370 0.53122 0.54047 0.56601 Eigenvalues --- 0.60426 0.62486 1.24516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.82641123D-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: 0.92544 0.07456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 -0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77410 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 0.00000 -0.00000 0.00000 0.00000 -3.13561 D99 3.13955 0.00000 0.00000 -0.00000 0.00000 3.13955 D100 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D101 -3.10973 -0.00000 -0.00000 -0.00000 -0.00001 -3.10974 D102 0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 -0.00000 0.00000 -0.00000 3.12784 D105 -0.02520 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 -0.00000 0.00001 0.00000 3.10742 D107 -3.13269 0.00000 0.00000 -0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 -0.00000 0.00000 0.00206 D111 0.01285 -0.00000 -0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 -0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D115 -0.00107 -0.00000 -0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 -0.00000 0.00000 0.00184 D121 3.13380 0.00000 -0.00000 0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.834518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989593 7.932645 6.655186 2 9 0 -2.048455 10.786325 2.831786 3 9 0 2.369586 9.510068 -0.033304 4 8 0 1.063258 8.401859 4.432469 5 7 0 1.116163 11.122826 5.115052 6 7 0 2.082069 10.826777 6.007277 7 7 0 2.796604 12.409249 4.554801 8 7 0 -0.504010 7.371629 6.474172 9 7 0 3.790343 4.335422 11.992564 10 6 0 3.063919 11.625403 5.630480 11 6 0 1.562600 12.059142 4.254264 12 6 0 -0.124543 10.393501 5.118206 13 6 0 -0.076256 9.167876 4.167952 14 6 0 -1.366548 8.305736 4.350765 15 6 0 -1.345554 7.084255 3.427061 16 6 0 -1.491310 7.859254 5.778578 17 6 0 -2.204457 7.262015 8.025255 18 6 0 -0.879872 7.033824 7.754588 19 6 0 3.001859 4.798014 11.275762 20 6 0 0.115775 6.469314 8.673839 21 6 0 -0.119570 6.404958 10.053563 22 6 0 0.820876 5.856419 10.908801 23 6 0 2.028331 5.364758 10.395358 24 6 0 2.278113 5.434455 9.019407 25 6 0 1.328998 5.981839 8.171422 26 6 0 0.036604 9.654007 2.730893 27 6 0 1.163761 9.344268 1.971467 28 6 0 1.277956 9.821960 0.674980 29 6 0 0.301312 10.612552 0.089011 30 6 0 -0.827806 10.929828 0.836441 31 6 0 -0.939404 10.449648 2.130139 32 1 0 4.007955 11.647147 6.157349 33 1 0 0.960232 12.445484 3.443404 34 1 0 0.944306 8.018624 5.319620 35 1 0 -2.230679 8.930542 4.106713 36 1 0 -2.751819 7.052549 8.932891 37 1 0 -1.038892 6.806129 10.468494 38 1 0 0.634304 5.812740 11.976571 39 1 0 3.215042 5.056901 8.623791 40 1 0 1.516981 6.032248 7.104696 41 1 0 1.949470 8.739797 2.406811 42 1 0 0.429797 10.968741 -0.926749 43 1 0 -1.624429 11.544381 0.431905 44 1 0 -0.941868 11.060913 4.837147 45 1 0 -0.279911 10.058411 6.145530 46 1 0 -0.449798 6.490514 3.621297 47 1 0 -2.227593 6.459939 3.592029 48 1 0 -1.333203 7.398125 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714640 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422775 3.916802 5.538738 2.805775 0.000000 6 N 5.875162 5.210240 6.189104 3.065652 1.347844 7 N 7.611285 5.392333 5.444107 4.367908 2.189211 8 N 2.554530 5.226130 7.428171 2.772410 4.306233 9 N 9.348537 12.634301 13.168789 9.007105 10.025979 10 C 7.164599 5.888387 6.085654 3.978581 2.076536 11 C 6.596580 4.084511 5.052943 3.695513 1.347943 12 C 4.077576 3.013878 5.791302 2.418210 1.439193 13 C 4.024880 2.879980 4.873376 1.398299 2.478041 14 C 2.843207 2.987577 5.884656 2.433078 3.831968 15 C 3.720675 3.814937 5.626807 2.923918 5.021893 16 C 1.737434 4.190672 7.170054 2.938069 4.229667 17 C 1.715597 6.278313 9.534987 4.988519 5.865293 18 C 2.543125 6.299272 8.794431 4.084575 5.260346 19 C 8.189819 11.518084 12.267771 7.973490 9.028479 20 C 3.982412 7.579581 9.494218 4.756225 5.943139 21 C 4.703171 8.664354 10.843545 6.081397 6.940764 22 C 6.076481 9.888135 11.639472 6.962823 7.835162 23 C 6.764797 10.159782 11.227512 6.761020 7.865686 24 C 6.291201 9.254639 9.928271 5.596549 6.996547 25 C 4.975423 7.937379 8.991593 4.461714 5.984684 26 C 5.246049 2.374825 3.619987 2.348883 3.001181 27 C 6.417183 3.624639 2.345338 2.637188 3.612154 28 C 7.585799 4.080052 1.338132 4.022624 4.629543 29 C 7.818351 3.615856 2.346953 4.932885 5.117172 30 C 6.893056 2.343497 3.604925 4.785202 4.703485 31 C 5.569077 1.354863 4.063583 3.674889 3.686221 32 H 7.937949 6.962793 6.750966 4.709389 3.118294 33 H 6.803115 3.489854 4.763449 4.164104 2.137322 34 H 4.155321 4.775573 5.736691 0.973682 3.115678 35 H 2.840152 2.258887 6.215949 3.351961 4.126040 36 H 2.453374 7.187439 10.614180 6.052210 6.790017 37 H 4.428949 8.670669 11.367356 6.587791 7.206767 38 H 6.778182 10.749922 12.685366 7.987554 8.689628 39 H 7.116375 9.699382 9.771938 5.778071 7.315188 40 H 4.911494 7.319245 7.985813 3.600239 5.480267 41 H 6.564642 4.511350 2.593063 2.236708 3.702404 42 H 8.854143 4.505729 2.586262 5.975899 6.082614 43 H 7.323765 2.552230 4.506329 5.753574 5.442465 44 H 4.157463 2.306818 6.090331 3.354826 2.077632 45 H 3.481523 3.826030 6.745257 2.735478 2.035654 46 H 4.211269 4.651131 5.515681 2.569159 5.112910 47 H 3.483166 4.396325 6.601543 3.912428 5.936566 48 H 4.615688 3.492189 4.898582 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340950 6.321048 0.000000 9 N 8.993306 11.022455 7.623167 0.000000 10 C 1.320533 1.357555 5.615739 9.702970 0.000000 11 C 2.204910 1.317445 5.583158 11.157956 2.082320 12 C 2.418122 3.593573 3.333819 9.964108 3.456342 13 C 3.285336 4.348503 2.954340 9.976359 4.247249 14 C 4.581772 5.849126 2.474951 10.037629 5.682155 15 C 5.693205 6.839943 3.174219 10.358636 6.702277 16 C 4.650541 6.370736 1.302456 8.884080 5.912353 17 C 5.929086 7.971742 2.304212 7.761579 7.247750 18 C 5.119832 7.256053 1.376535 6.859498 6.414664 19 C 8.059090 10.156000 6.478417 1.161681 8.859249 20 C 5.473969 7.709483 2.456998 5.391649 6.673742 21 C 6.385305 8.648234 3.727504 4.830127 7.546609 22 C 7.093660 9.338972 4.870023 3.507949 8.134684 23 C 7.006553 9.182983 5.080943 2.591387 7.935500 24 C 6.179684 8.297547 4.239230 3.512033 7.101419 25 C 5.359484 7.519668 2.858687 4.834256 6.427764 26 C 4.036583 4.305298 4.417426 11.320620 4.632346 27 C 4.396463 4.328268 5.191061 11.506948 4.711958 28 C 5.485403 4.904424 6.542947 12.825829 5.567679 29 C 6.184081 5.421982 7.205721 13.902168 6.274212 30 C 5.934268 5.399188 6.674551 13.757637 6.213868 31 C 4.929880 4.865879 5.341759 12.530829 5.446226 32 H 2.098706 2.148565 6.224007 9.357265 1.081327 33 H 3.232983 2.146807 6.088807 12.119025 3.143459 34 H 3.106944 4.826338 1.961941 8.135975 4.195026 35 H 5.080123 6.129907 3.319105 10.934097 6.133262 36 H 6.794886 8.868308 3.346603 7.716492 8.101834 37 H 6.768196 9.004318 4.069459 5.634598 7.966482 38 H 7.929001 10.162289 5.831148 3.484725 8.942200 39 H 6.435934 8.413607 4.879567 3.492869 7.219969 40 H 4.950875 6.986096 2.505176 5.651428 5.987463 41 H 4.163704 4.335479 4.943165 10.708594 4.467746 42 H 7.129577 6.142006 8.281597 14.906469 7.096975 43 H 6.733339 6.106702 7.428068 14.660753 7.000882 44 H 3.250879 3.984206 4.059850 10.900735 4.122420 45 H 2.487659 4.185905 2.716067 9.138237 3.728530 46 H 5.559355 6.814835 2.986336 9.628153 6.538356 47 H 6.593624 7.846258 3.479751 10.549792 7.670553 48 H 6.047743 6.848023 4.177154 11.314938 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821609 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511769 1.501186 2.480221 17 C 7.171020 4.752176 4.800034 3.910668 4.681100 18 C 6.593312 4.336872 4.250169 3.666146 4.352803 19 C 10.202788 8.888158 8.893337 8.907450 9.258996 20 C 7.271322 5.300898 5.255675 4.925311 5.481086 21 C 8.272325 6.345569 6.501999 6.139202 6.773108 22 C 9.127256 7.416867 7.563705 7.334290 7.885267 23 C 9.096412 7.600753 7.594311 7.530714 7.930758 24 C 8.191766 6.751612 6.558818 6.582098 6.864920 25 C 7.234107 5.558567 5.305972 5.221483 5.556753 26 C 3.230170 2.504412 1.521249 2.531927 2.999773 27 C 3.569422 3.558452 2.528498 3.625199 3.677373 28 C 4.230518 4.694243 3.802969 4.775326 4.685273 29 C 4.586154 5.051944 4.343663 5.125008 5.128706 30 C 4.320984 4.372154 3.842951 4.418889 4.665598 31 C 3.655462 3.097691 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175448 6.581341 7.545496 33 H 1.081481 2.862226 3.513118 4.834741 5.836068 34 H 4.224104 2.612096 1.920590 2.522134 3.114207 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097514 5.711073 5.859853 4.948265 5.682670 37 H 8.542750 6.506217 6.797157 6.307360 7.053593 38 H 9.975635 8.282293 8.528561 8.268696 8.867395 39 H 8.417524 7.205640 6.898351 7.057240 7.205220 40 H 6.667121 5.065696 4.582033 4.589948 4.777638 41 H 3.818482 3.793142 2.718168 3.868248 3.826083 42 H 5.414343 6.097514 5.427263 6.178237 6.098915 43 H 5.003256 5.053276 4.690700 5.090461 5.379727 44 H 2.758364 1.091995 2.186480 2.829827 4.238527 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954831 4.192831 2.758012 2.160460 1.092078 47 H 6.793761 4.714333 3.506117 2.173487 1.093150 48 H 5.798513 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265875 6.742932 27 C 4.873269 7.233880 6.554317 10.517458 7.367863 28 C 6.129254 8.526844 7.908905 11.857000 8.750579 29 C 6.570032 8.971564 8.541872 12.893611 9.534155 30 C 5.856055 8.187006 7.939919 12.698224 9.067046 31 C 4.508419 6.820099 6.580716 11.450630 7.731524 32 H 6.688312 7.830231 6.908312 8.609355 6.949225 33 H 5.700579 7.607691 7.159494 11.135433 7.986561 34 H 2.483600 4.219909 3.197894 7.076827 3.786503 35 H 2.118834 4.259066 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827947 2.745139 2.728080 4.583871 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881474 4.629477 2.673092 3.406298 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897258 7.141839 6.286035 9.762350 6.913260 42 H 7.636816 10.040791 9.621041 13.913829 10.607296 43 H 6.494982 8.736937 8.632565 13.583271 9.834332 44 H 3.382129 5.117596 4.973203 9.809824 6.076314 45 H 2.537406 3.880345 3.478096 8.047426 4.408007 46 H 2.758996 4.803009 4.190973 8.565590 5.084142 47 H 2.698368 4.505259 4.412777 9.441871 5.596093 48 H 3.433132 5.713485 5.405732 10.231511 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050687 9.006034 7.897745 6.689877 27 C 8.695214 9.599927 9.356597 8.136453 7.054975 28 C 10.079027 10.984787 10.719862 9.480505 8.422932 29 C 10.824661 11.830411 11.693704 10.510585 9.371500 30 C 10.292297 11.397810 11.423677 10.334737 9.106939 31 C 8.933772 10.062864 10.147777 9.108599 7.848825 32 H 7.726415 8.140411 7.832498 7.055584 6.582478 33 H 9.019319 9.958281 9.980339 9.054455 8.016786 34 H 5.113312 5.994107 5.829342 4.705889 3.525515 35 H 6.797086 8.064157 8.390533 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134140 3.389802 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145412 1.084335 41 H 8.258644 9.048283 8.672600 7.399981 6.420441 42 H 11.903662 12.898412 12.733814 11.531288 10.414147 43 H 11.011565 12.169543 12.280097 11.238604 9.978213 44 H 7.040247 8.188956 8.494819 7.714700 6.486232 45 H 5.352210 6.446489 6.739391 6.015282 4.828174 46 H 6.441305 7.424582 7.300435 6.139735 4.911874 47 H 6.796926 7.949375 8.099234 7.128074 5.817969 48 H 7.831941 8.930477 8.926183 7.808729 6.529247 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611135 5.560063 6.390663 7.185702 7.225731 33 H 3.025410 3.438832 3.827271 3.878888 3.505788 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031459 4.988180 5.038062 4.081651 36 H 7.280636 8.309341 9.596969 10.010467 9.180829 37 H 8.314901 9.137467 10.505996 11.136368 10.479786 38 H 10.029712 10.623281 12.008917 12.824319 12.346046 39 H 8.121705 8.175737 9.467929 10.592334 10.558347 40 H 5.868459 6.119173 7.467282 8.466220 8.293090 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948755 4.877116 4.928623 4.004478 45 H 3.453037 4.474034 5.692958 6.109526 5.407955 46 H 3.322212 3.670070 4.771210 5.480183 5.254124 47 H 4.008767 4.737811 5.665795 5.992553 5.434388 48 H 2.662394 3.192082 3.949811 4.272455 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490669 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430691 4.822231 4.808069 0.000000 35 H 2.807475 7.106730 4.793403 3.518987 0.000000 36 H 7.816812 8.631831 8.543859 5.258361 5.204848 37 H 9.100181 8.215357 9.227715 5.649259 6.812177 38 H 10.996803 8.904222 10.812699 7.019759 8.936637 39 H 9.407903 7.081199 9.301168 4.984535 8.066286 40 H 7.091788 6.215264 7.405716 2.731327 5.606512 41 H 3.368342 5.172677 3.973064 3.164633 4.516602 42 H 3.389504 7.965419 4.643315 6.927123 6.047158 43 H 2.133472 8.032125 4.069593 6.551269 4.550155 44 H 2.775166 5.156292 2.734509 3.611918 2.594812 45 H 4.087953 4.572747 3.812815 2.518246 3.038809 46 H 4.258874 7.272825 6.122214 2.676369 3.059560 47 H 4.440082 8.507059 6.783146 3.933830 2.523646 48 H 3.086975 7.800563 5.644999 3.769891 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218189 8.812498 10.093445 7.335955 5.439485 42 H 11.075727 12.220309 13.896828 11.572392 9.489734 43 H 9.680616 11.114271 13.085599 11.515853 9.207509 44 H 6.009827 7.058660 8.999944 8.225978 6.039469 45 H 4.786953 5.462730 7.270664 6.585710 4.512074 46 H 5.816203 6.879736 8.452530 6.364844 4.026450 47 H 5.399148 6.987034 8.883122 7.543833 5.152047 48 H 6.713363 8.115238 9.923420 8.071549 5.684166 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925577 4.483949 0.000000 45 H 4.548285 7.165857 6.054861 1.776249 0.000000 46 H 3.505814 6.443052 6.090448 4.754890 4.373843 47 H 4.904115 6.914504 6.016788 4.936838 4.823156 48 H 3.546369 5.176252 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088881922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714728020 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000015 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000781 -0.000000648 2 9 -0.000000074 -0.000000335 -0.000000265 3 9 0.000000715 0.000000857 0.000000451 4 8 0.000000224 0.000000283 0.000000043 5 7 -0.000000486 0.000000154 0.000000377 6 7 -0.000000693 0.000000362 0.000000538 7 7 -0.000000711 0.000000598 0.000000750 8 7 0.000000057 -0.000000224 -0.000000307 9 7 -0.000000243 0.000000310 0.000000388 10 6 -0.000000687 0.000000590 0.000000658 11 6 -0.000000660 0.000000394 0.000000399 12 6 -0.000000259 -0.000000067 0.000000100 13 6 -0.000000022 0.000000049 -0.000000022 14 6 0.000000226 -0.000000260 -0.000000296 15 6 0.000000589 -0.000000250 -0.000000396 16 6 0.000000008 -0.000000480 -0.000000510 17 6 -0.000000228 -0.000000819 -0.000000549 18 6 -0.000000141 -0.000000411 -0.000000231 19 6 -0.000000188 0.000000186 0.000000034 20 6 -0.000000183 -0.000000233 -0.000000096 21 6 -0.000000317 -0.000000467 -0.000000108 22 6 -0.000000363 -0.000000294 -0.000000142 23 6 -0.000000212 0.000000036 0.000000196 24 6 0.000000149 0.000000146 0.000000201 25 6 0.000000147 0.000000013 -0.000000040 26 6 0.000000294 0.000000120 0.000000070 27 6 0.000000386 0.000000426 0.000000185 28 6 0.000000558 0.000000570 0.000000242 29 6 0.000000488 0.000000369 0.000000183 30 6 0.000000306 0.000000056 -0.000000057 31 6 0.000000190 -0.000000052 -0.000000085 32 1 -0.000000766 0.000000776 0.000000933 33 1 -0.000000546 0.000000290 0.000000330 34 1 0.000000152 0.000000123 0.000000077 35 1 0.000000177 -0.000000523 -0.000000405 36 1 -0.000000258 -0.000000952 -0.000000640 37 1 -0.000000507 -0.000000668 -0.000000411 38 1 -0.000000554 -0.000000416 -0.000000205 39 1 0.000000233 0.000000431 0.000000245 40 1 0.000000286 0.000000179 -0.000000077 41 1 0.000000506 0.000000562 0.000000312 42 1 0.000000574 0.000000469 0.000000206 43 1 0.000000225 -0.000000077 -0.000000117 44 1 -0.000000458 -0.000000247 -0.000000062 45 1 -0.000000453 -0.000000159 -0.000000024 46 1 0.000000819 -0.000000063 -0.000000270 47 1 0.000000830 -0.000000419 -0.000000616 48 1 0.000000811 -0.000000151 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000952 RMS 0.000000409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 245 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 150 151 152 153 154 155 157 159 160 161 163 164 166 169 170 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 208 209 211 212 214 215 216 217 218 220 222 224 225 226 229 230 231 234 236 238 240 241 242 243 244 245 DE= -2.82D-11 DEPred=-2.83D-11 R= 9.95D-01 Trust test= 9.95D-01 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00004 0.00128 0.00250 0.00307 0.00372 Eigenvalues --- 0.00556 0.00682 0.00943 0.01250 0.01345 Eigenvalues --- 0.01551 0.01627 0.01655 0.01732 0.01860 Eigenvalues --- 0.01935 0.01963 0.01989 0.02017 0.02111 Eigenvalues --- 0.02139 0.02153 0.02177 0.02199 0.02218 Eigenvalues --- 0.02243 0.02265 0.02331 0.02480 0.02665 Eigenvalues --- 0.02856 0.03102 0.03475 0.03752 0.03907 Eigenvalues --- 0.04397 0.04615 0.04908 0.05091 0.05181 Eigenvalues --- 0.05362 0.05506 0.05580 0.06138 0.06295 Eigenvalues --- 0.06609 0.07225 0.07688 0.08292 0.09346 Eigenvalues --- 0.10661 0.11262 0.12515 0.13050 0.13546 Eigenvalues --- 0.13702 0.14049 0.14288 0.14521 0.14967 Eigenvalues --- 0.15381 0.15563 0.15721 0.15869 0.16035 Eigenvalues --- 0.16310 0.17092 0.17284 0.18421 0.18699 Eigenvalues --- 0.19745 0.20269 0.21005 0.21636 0.21788 Eigenvalues --- 0.21923 0.22149 0.22319 0.22898 0.22995 Eigenvalues --- 0.23387 0.23687 0.24775 0.24884 0.25862 Eigenvalues --- 0.26280 0.26800 0.28016 0.28930 0.29148 Eigenvalues --- 0.30079 0.30668 0.31957 0.32080 0.32643 Eigenvalues --- 0.33039 0.33398 0.34148 0.34261 0.34679 Eigenvalues --- 0.34920 0.35001 0.35249 0.35427 0.35769 Eigenvalues --- 0.35797 0.35918 0.36355 0.36584 0.36874 Eigenvalues --- 0.37297 0.37455 0.38695 0.39630 0.40268 Eigenvalues --- 0.41690 0.43103 0.43600 0.43952 0.44386 Eigenvalues --- 0.45575 0.45782 0.46278 0.46797 0.47162 Eigenvalues --- 0.47779 0.48782 0.49380 0.50077 0.50822 Eigenvalues --- 0.51809 0.52592 0.53366 0.54696 0.56008 Eigenvalues --- 0.60759 0.62396 1.24795 Eigenvalue 1 is 3.60D-05 Eigenvector: D68 D67 D66 D64 D65 1 0.30008 0.28299 0.27822 0.27758 0.26113 D63 D76 D74 D75 D73 1 0.26049 -0.20655 -0.20632 -0.18387 -0.18365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.57175048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 0.00000 0.00000 -0.00001 -0.00001 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04342 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00001 0.00001 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62817 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00001 -0.00001 1.92670 A19 1.91590 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00001 -0.00001 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00001 0.00001 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A53 2.07784 0.00000 0.00000 0.00001 0.00001 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09833 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13964 -0.00000 0.00000 0.00001 0.00001 3.13964 A85 3.14457 -0.00000 0.00000 -0.00002 -0.00002 3.14455 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13026 D3 0.00785 0.00000 0.00000 0.00001 0.00001 0.00785 D4 -3.10852 0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17169 0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 -0.00000 0.00000 -0.00000 -0.00000 -0.94570 D7 -3.04306 0.00000 0.00000 -0.00000 -0.00000 -3.04306 D8 0.00975 -0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06965 -0.00000 0.00000 0.00001 0.00001 3.06966 D10 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 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0.01954 -0.00000 0.00000 -0.00000 -0.00000 0.01954 D103 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 -0.00001 -0.00001 3.12783 D105 -0.02519 0.00000 0.00000 -0.00001 -0.00001 -0.02520 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00007 D109 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D110 0.00206 0.00000 0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 -0.00000 0.00000 0.00000 0.00000 0.01285 D112 -3.12708 -0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00160 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00045 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.319694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989623 7.932550 6.655153 2 9 0 -2.048449 10.786374 2.831801 3 9 0 2.369557 9.510058 -0.033322 4 8 0 1.063236 8.401835 4.432451 5 7 0 1.116187 11.122770 5.115081 6 7 0 2.082051 10.826702 6.007340 7 7 0 2.796678 12.409147 4.554882 8 7 0 -0.504015 7.371643 6.474157 9 7 0 3.790397 4.335586 11.992591 10 6 0 3.063935 11.625299 5.630572 11 6 0 1.562677 12.059066 4.254304 12 6 0 -0.124544 10.393487 5.118201 13 6 0 -0.076270 9.167865 4.167944 14 6 0 -1.366575 8.305738 4.350755 15 6 0 -1.345606 7.084270 3.427035 16 6 0 -1.491331 7.859233 5.778559 17 6 0 -2.204472 7.261931 8.025219 18 6 0 -0.879874 7.033804 7.754564 19 6 0 3.001893 4.798127 11.275780 20 6 0 0.115786 6.469330 8.673824 21 6 0 -0.119567 6.404977 10.053544 22 6 0 0.820885 5.856463 10.908790 23 6 0 2.028355 5.364828 10.395358 24 6 0 2.278146 5.434523 9.019410 25 6 0 1.329024 5.981883 8.171415 26 6 0 0.036588 9.654008 2.730887 27 6 0 1.163733 9.344252 1.971450 28 6 0 1.277934 9.821959 0.674969 29 6 0 0.301302 10.612578 0.089011 30 6 0 -0.827809 10.929868 0.836451 31 6 0 -0.939408 10.449679 2.130148 32 1 0 4.007954 11.647025 6.157476 33 1 0 0.960350 12.445420 3.443420 34 1 0 0.944286 8.018596 5.319600 35 1 0 -2.230698 8.930564 4.106723 36 1 0 -2.751829 7.052427 8.932847 37 1 0 -1.038900 6.806133 10.468464 38 1 0 0.634309 5.812789 11.976559 39 1 0 3.215088 5.056990 8.623802 40 1 0 1.517011 6.032291 7.104688 41 1 0 1.949434 8.739765 2.406783 42 1 0 0.429791 10.968776 -0.926745 43 1 0 -1.624420 11.544445 0.431925 44 1 0 -0.941844 11.060922 4.837118 45 1 0 -0.279954 10.058398 6.145520 46 1 0 -0.449850 6.490519 3.621249 47 1 0 -2.227648 6.459960 3.592004 48 1 0 -1.333264 7.398159 2.380210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862936 0.000000 3 F 8.714646 5.418181 0.000000 4 O 4.646106 4.234465 4.783071 0.000000 5 N 5.422823 3.916816 5.538758 2.805758 0.000000 6 N 5.875173 5.210250 6.189169 3.065654 1.347841 7 N 7.611331 5.392370 5.444150 4.367879 2.189210 8 N 2.554531 5.226129 7.428157 2.772387 4.306170 9 N 9.348533 12.634274 13.168771 9.007081 10.025837 10 C 7.164616 5.888411 6.085729 3.978569 2.076533 11 C 6.596639 4.084543 5.052943 3.695472 1.347939 12 C 4.077636 3.013867 5.791302 2.418213 1.439193 13 C 4.024903 2.879989 4.873377 1.398300 2.478040 14 C 2.843204 2.987596 5.884658 2.433083 3.831967 15 C 3.720635 3.814953 5.626807 2.923929 5.021893 16 C 1.737433 4.190694 7.170052 2.938067 4.229660 17 C 1.715597 6.278347 9.534983 4.988515 5.865301 18 C 2.543126 6.299282 8.794420 4.084559 5.260302 19 C 8.189814 11.518065 12.267760 7.973471 9.028356 20 C 3.982413 7.579579 9.494204 4.756204 5.943060 21 C 4.703166 8.664341 10.843530 6.081377 6.940683 22 C 6.076475 9.888117 11.639457 6.962803 7.835066 23 C 6.764794 10.159768 11.227499 6.761000 7.865576 24 C 6.291204 9.254634 9.928258 5.596529 6.996434 25 C 4.975427 7.937376 8.991576 4.461688 5.984580 26 C 5.246069 2.374829 3.619989 2.348886 3.001196 27 C 6.417192 3.624642 2.345339 2.637191 3.612174 28 C 7.585811 4.080054 1.338133 4.022627 4.629565 29 C 7.818373 3.615858 2.346954 4.932889 5.117198 30 C 6.893088 2.343496 3.604929 4.785209 4.703510 31 C 5.569111 1.354862 4.063587 3.674895 3.686238 32 H 7.937953 6.962819 6.751070 4.709388 3.118293 33 H 6.803199 3.489897 4.763397 4.164055 2.137321 34 H 4.155328 4.775584 5.736692 0.973680 3.115651 35 H 2.840158 2.258910 6.215958 3.351963 4.126039 36 H 2.453376 7.187481 10.614177 6.052205 6.790036 37 H 4.428936 8.670648 11.367335 6.587768 7.206696 38 H 6.778173 10.749900 12.685351 7.987534 8.689533 39 H 7.116380 9.699378 9.771926 5.778051 7.315067 40 H 4.911499 7.319247 7.985793 3.600208 5.480162 41 H 6.564643 4.511354 2.593062 2.236711 3.702417 42 H 8.854166 4.505731 2.586263 5.975904 6.082641 43 H 7.323806 2.552229 4.506333 5.753582 5.442489 44 H 4.157567 2.306783 6.090299 3.354824 2.077638 45 H 3.481561 3.825998 6.745271 2.735501 2.035658 46 H 4.211232 4.651141 5.515665 2.569165 5.112901 47 H 3.483104 4.396348 6.601544 3.912435 5.936564 48 H 4.615652 3.492195 4.898586 3.310933 5.229920 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340862 6.320969 0.000000 9 N 8.993123 11.022222 7.623171 0.000000 10 C 1.320533 1.357554 5.615647 9.702729 0.000000 11 C 2.204905 1.317446 5.583090 11.157776 2.082317 12 C 2.418120 3.593572 3.333790 9.964044 3.456339 13 C 3.285342 4.348502 2.954318 9.976329 4.247252 14 C 4.581763 5.849130 2.474950 10.037636 5.682150 15 C 5.693207 6.839948 3.174242 10.358694 6.702281 16 C 4.650513 6.370725 1.302457 8.884084 5.912326 17 C 5.929055 7.971737 2.304210 7.761571 7.247718 18 C 5.119752 7.255985 1.376535 6.859496 6.414577 19 C 8.058925 10.155797 6.478422 1.161681 8.859034 20 C 5.473848 7.709364 2.457002 5.391646 6.673603 21 C 6.385181 8.648112 3.727500 4.830124 7.546464 22 C 7.093520 9.338822 4.870021 3.507947 8.134515 23 C 7.006401 9.182806 5.080947 2.591387 7.935308 24 C 6.179531 8.297366 4.239242 3.512032 7.101225 25 C 5.359341 7.519511 2.858698 4.834257 6.427592 26 C 4.036617 4.305328 4.417410 11.320595 4.632385 27 C 4.396518 4.328303 5.191044 11.506927 4.712018 28 C 5.485462 4.904473 6.542933 12.825808 5.567750 29 C 6.184136 5.422044 7.205711 13.902144 6.274284 30 C 5.934309 5.399250 6.674544 13.757611 6.213927 31 C 4.929907 4.865922 5.341750 12.530802 5.446266 32 H 2.098708 2.148564 6.223909 9.356978 1.081329 33 H 3.232979 2.146803 6.088756 12.118866 3.143454 34 H 3.106920 4.826292 1.961919 8.135953 4.194988 35 H 5.080107 6.129919 3.319098 10.934090 6.133258 36 H 6.794861 8.868313 3.346599 7.716474 8.101808 37 H 6.768081 9.004215 4.069446 5.634596 7.966355 38 H 7.928862 10.162140 5.831144 3.484721 8.942030 39 H 6.435776 8.413406 4.879582 3.492871 7.219761 40 H 4.950739 6.985940 2.505190 5.651433 5.987297 41 H 4.163760 4.335495 4.943146 10.708578 4.467799 42 H 7.129635 6.142073 8.281589 14.906446 7.097052 43 H 6.733374 6.106766 7.428064 14.660726 7.000938 44 H 3.250880 3.984209 4.059848 10.900690 4.122421 45 H 2.487660 4.185907 2.716037 9.138193 3.728531 46 H 5.559355 6.814821 2.986368 9.628230 6.538350 47 H 6.593617 7.846262 3.479782 10.549867 7.670550 48 H 6.047756 6.848039 4.177171 11.314996 6.911507 11 12 13 14 15 11 C 0.000000 12 C 2.523328 0.000000 13 C 3.324552 1.551602 0.000000 14 C 4.762068 2.547609 1.562552 0.000000 15 C 5.821605 3.911772 2.549809 1.531562 0.000000 16 C 5.411923 2.954086 2.511771 1.501184 2.480216 17 C 7.171033 4.752210 4.800042 3.910664 4.681081 18 C 6.593264 4.336866 4.250158 3.666144 4.352811 19 C 10.202631 8.888107 8.893314 8.907458 9.259049 20 C 7.271230 5.300870 5.255657 4.925313 5.481114 21 C 8.272234 6.345538 6.501978 6.139196 6.773126 22 C 9.127142 7.416829 7.563682 7.334286 7.885294 23 C 9.096275 7.600709 7.594290 7.530719 7.930802 24 C 8.191624 6.751569 6.558799 6.582113 6.864977 25 C 7.233983 5.558528 5.305951 5.221494 5.556802 26 C 3.230178 2.504409 1.521251 2.531931 2.999773 27 C 3.569424 3.558454 2.528498 3.625198 3.677367 28 C 4.230528 4.694242 3.802970 4.775329 4.685272 29 C 4.586181 5.051940 4.343667 5.125015 5.128710 30 C 4.321022 4.372147 3.842956 4.418899 4.665605 31 C 3.655488 3.097681 2.557473 3.116096 3.629448 32 H 3.125895 4.441733 5.175458 6.581338 7.545506 33 H 1.081481 2.862222 3.513102 4.834750 5.836063 34 H 4.224057 2.612100 1.920590 2.522140 3.114221 35 H 4.919248 2.756650 2.168322 1.093923 2.157352 36 H 8.097540 5.711115 5.859863 4.948261 5.682645 37 H 8.542674 6.506187 6.797131 6.307341 7.053591 38 H 9.975523 8.282254 8.528536 8.268689 8.867417 39 H 8.417365 7.205594 6.898333 7.057261 7.205288 40 H 6.666992 5.065656 4.582012 4.589965 4.777695 41 H 3.818464 3.793148 2.718167 3.868246 3.826078 42 H 5.414373 6.097510 5.427268 6.178245 6.098920 43 H 5.003299 5.053267 4.690707 5.090475 5.379738 44 H 2.758367 1.091996 2.186476 2.829838 4.238528 45 H 3.312802 1.091706 2.178381 2.733815 4.167879 46 H 5.954808 4.192833 2.758010 2.160459 1.092079 47 H 6.793761 4.714336 3.506120 2.173487 1.093149 48 H 5.798513 4.234335 2.812096 2.169760 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431629 0.000000 18 C 2.227063 1.371078 0.000000 19 C 7.731680 6.613827 5.697835 0.000000 20 C 3.591269 2.536237 1.467994 4.229977 0.000000 21 C 4.719333 3.032375 2.501759 3.717437 1.401129 22 C 5.972998 4.409434 3.771983 2.451846 2.422364 23 C 6.318630 5.208971 4.268146 1.429709 2.800272 24 C 5.530940 4.941831 3.759073 2.453571 2.421995 25 C 4.147844 3.761049 2.481841 3.719791 1.400702 26 C 3.852799 6.226904 5.739574 10.265856 6.742918 27 C 4.873266 7.233878 6.554305 10.517444 7.367848 28 C 6.129254 8.526845 7.908895 11.856986 8.750565 29 C 6.570037 8.971574 8.541868 12.893596 9.534145 30 C 5.856065 8.187024 7.939920 12.698207 9.067039 31 C 4.508429 6.820117 6.580715 11.450611 7.731514 32 H 6.688280 7.830182 6.908210 8.609100 6.949066 33 H 5.700590 7.607729 7.159468 11.135297 7.986493 34 H 2.483601 4.219904 3.197879 7.076810 3.786483 35 H 2.118831 4.259065 4.327721 9.790424 5.694038 36 H 3.491322 1.080408 2.211993 6.608821 2.937739 37 H 4.827931 2.745132 2.728071 4.583868 2.160432 38 H 6.864509 5.076590 4.648534 2.669472 3.407047 39 H 6.172387 5.881470 4.629480 2.673097 3.406300 40 H 3.761178 4.026018 2.677765 4.596307 2.148632 41 H 4.897252 7.141831 6.286020 9.762340 6.913244 42 H 7.636824 10.040802 9.621038 13.913815 10.607287 43 H 6.494997 8.736962 8.632570 13.583252 9.834327 44 H 3.382167 5.117670 4.973229 9.809792 6.076315 45 H 2.537404 3.880369 3.478088 8.047393 4.407986 46 H 2.758994 4.802992 4.190988 8.565662 5.084182 47 H 2.698361 4.505230 4.412789 9.441938 5.596129 48 H 3.433126 5.713466 5.405738 10.231565 6.524726 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410874 1.401178 0.000000 24 C 2.785721 2.423097 1.400173 0.000000 25 C 2.412434 2.786962 2.411585 1.385472 0.000000 26 C 8.012609 9.050667 9.006016 7.897732 6.689861 27 C 8.695196 9.599910 9.356581 8.136439 7.054956 28 C 10.079011 10.984770 10.719847 9.480492 8.422915 29 C 10.824646 11.830394 11.693690 10.510575 9.371488 30 C 10.292282 11.397792 11.423662 10.334728 9.106931 31 C 8.933755 10.062845 10.147761 9.108589 7.848816 32 H 7.726244 8.140210 7.832271 7.055359 6.582284 33 H 9.019253 9.958191 9.980224 9.054332 8.016681 34 H 5.113294 5.994089 5.829324 4.705870 3.525489 35 H 6.797069 8.064141 8.390527 7.529042 6.155328 36 H 2.933250 4.254288 5.276086 5.284482 4.287098 37 H 1.085475 2.134142 3.389802 3.870899 3.400424 38 H 2.148721 1.084826 2.155047 3.404411 3.871737 39 H 3.870550 3.404781 2.154417 1.084849 2.148794 40 H 3.393086 3.871266 3.396394 2.145417 1.084337 41 H 8.258629 9.048269 8.672587 7.399967 6.420421 42 H 11.903647 12.898396 12.733801 11.531279 10.414137 43 H 11.011551 12.169526 12.280083 11.238597 9.978208 44 H 7.040246 8.188944 8.494799 7.714679 6.486217 45 H 5.352183 6.446460 6.739363 6.015259 4.828151 46 H 6.441337 7.424625 7.300496 6.139808 4.911936 47 H 6.796951 7.949411 8.099290 7.128145 5.818031 48 H 7.831956 8.930502 8.926227 7.808786 6.529294 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822842 2.428171 1.386446 0.000000 30 C 2.442107 2.787228 2.384888 1.390766 0.000000 31 C 1.395188 2.381252 2.725470 2.394188 1.384445 32 H 5.611183 5.560141 6.390756 7.185792 7.225802 33 H 3.025396 3.438793 3.827235 3.878880 3.505809 34 H 3.193732 3.607717 4.993600 5.873774 5.631558 35 H 2.748979 4.031463 4.988189 5.038076 4.081666 36 H 7.280646 8.309341 9.596972 10.010480 9.180852 37 H 8.314876 9.137444 10.505973 11.136346 10.479763 38 H 10.029690 10.623263 12.008899 12.824299 12.346024 39 H 8.121692 8.175723 9.467917 10.592325 10.558340 40 H 5.868443 6.119152 7.467264 8.466209 8.293084 41 H 2.144729 1.082703 2.149707 3.405266 3.869829 42 H 3.906597 3.402542 2.144767 1.084043 2.166087 43 H 3.408507 3.871019 3.383739 2.166650 1.084405 44 H 2.715317 3.948729 4.877083 4.928584 4.004437 45 H 3.453035 4.474047 5.692965 6.109523 5.407940 46 H 3.322203 3.670052 4.771195 5.480173 5.254120 47 H 4.008769 4.737805 5.665796 5.992560 5.434400 48 H 2.662391 3.192078 3.949812 4.272457 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490717 0.000000 33 H 3.052335 4.158296 0.000000 34 H 4.430697 4.822199 4.808023 0.000000 35 H 2.807489 7.106725 4.793431 3.518988 0.000000 36 H 7.816836 8.631784 8.543914 5.258356 5.204849 37 H 9.100156 8.215205 9.227665 5.649238 6.812146 38 H 10.996779 8.904018 10.812612 7.019742 8.936616 39 H 9.407895 7.080958 9.301027 4.984516 8.066298 40 H 7.091782 6.215083 7.405605 2.731293 5.606523 41 H 3.368345 5.172751 3.973006 3.164634 4.516604 42 H 3.389508 7.965517 4.643308 6.927128 6.047174 43 H 2.133474 8.032191 4.069630 6.551276 4.550174 44 H 2.775124 5.156294 2.734515 3.611928 2.594812 45 H 4.087933 4.572750 3.812817 2.518273 3.038767 46 H 4.258873 7.272828 6.122184 2.676383 3.059563 47 H 4.440095 8.507057 6.783151 3.933840 2.523654 48 H 3.086978 7.800591 5.644992 3.769906 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313634 0.000000 38 H 4.718772 2.461851 0.000000 39 H 6.299315 4.955673 4.297980 0.000000 40 H 4.754559 4.294938 4.956054 2.478383 0.000000 41 H 8.218181 8.812478 10.093431 7.335941 5.439459 42 H 11.075742 12.220288 13.896809 11.572383 9.489724 43 H 9.680648 11.114249 13.085576 11.515848 9.207507 44 H 6.009915 7.058661 8.999932 8.225950 6.039451 45 H 4.786985 5.462698 7.270632 6.585688 4.512053 46 H 5.816178 6.879748 8.452569 6.364928 4.026520 47 H 5.399111 6.987035 8.883152 7.543917 5.152118 48 H 6.713338 8.115232 9.923440 8.071618 5.684220 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953658 2.529261 0.000000 44 H 4.433259 5.925538 4.483908 0.000000 45 H 4.548309 7.165854 6.054840 1.776251 0.000000 46 H 3.505795 6.443044 6.090449 4.754890 4.373851 47 H 4.904108 6.914514 6.016807 4.936846 4.823143 48 H 3.546368 5.176256 4.590455 4.427803 4.729048 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773248 1.774425 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340533 0.0735372 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5102927476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4728773615 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000078 -0.000021 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001344 -0.000000039 2 9 -0.000000478 -0.000000769 0.000000458 3 9 0.000000179 0.000000893 0.000000794 4 8 0.000000114 0.000001229 -0.000002656 5 7 -0.000004271 -0.000001175 0.000000272 6 7 0.000001275 -0.000000245 0.000002341 7 7 -0.000001444 -0.000000859 0.000000697 8 7 -0.000001083 -0.000000774 -0.000000406 9 7 -0.000000307 -0.000000528 0.000000887 10 6 0.000001692 0.000001301 0.000002112 11 6 0.000000592 0.000004165 -0.000002140 12 6 -0.000001863 -0.000001116 0.000000525 13 6 -0.000000718 -0.000000609 -0.000000278 14 6 0.000001854 0.000000857 -0.000000371 15 6 0.000001715 0.000000593 -0.000001276 16 6 0.000002080 0.000000020 0.000000651 17 6 -0.000000951 -0.000000194 -0.000000142 18 6 0.000000680 -0.000000454 -0.000000361 19 6 0.000000509 0.000000851 -0.000000876 20 6 0.000000784 -0.000000554 -0.000003189 21 6 -0.000000439 -0.000000641 -0.000000265 22 6 -0.000000685 -0.000000027 0.000001134 23 6 0.000000106 0.000000069 0.000001149 24 6 -0.000000262 0.000000654 -0.000002194 25 6 -0.000000202 -0.000000393 0.000000776 26 6 -0.000000924 0.000000815 -0.000000089 27 6 -0.000000268 0.000001811 -0.000000268 28 6 -0.000000379 0.000001160 -0.000000651 29 6 -0.000000239 0.000000338 0.000001362 30 6 0.000002301 -0.000000573 0.000000386 31 6 0.000002350 -0.000001444 -0.000001948 32 1 -0.000001835 0.000000396 0.000000513 33 1 -0.000001212 0.000000144 0.000000293 34 1 -0.000000563 0.000000053 0.000001780 35 1 -0.000000186 -0.000000752 -0.000001056 36 1 -0.000000883 -0.000000974 -0.000000325 37 1 -0.000001120 -0.000000508 0.000000393 38 1 -0.000000518 -0.000000510 -0.000000030 39 1 -0.000000203 0.000000614 0.000000631 40 1 0.000000358 0.000000039 0.000001059 41 1 0.000000983 -0.000000165 0.000000787 42 1 0.000000448 0.000000208 0.000000840 43 1 0.000000541 -0.000000492 0.000000008 44 1 0.000001023 -0.000000263 0.000000846 45 1 0.000000282 0.000000478 -0.000000656 46 1 0.000000249 0.000000148 -0.000000311 47 1 0.000000392 -0.000000804 -0.000000623 48 1 0.000000668 -0.000000673 -0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004271 RMS 0.000001096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002989 RMS 0.000000641 Search for a local minimum. Step number 246 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= 2.89D-10 DEPred=-8.32D-12 R=-3.48D+01 Trust test=-3.48D+01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00131 0.00226 0.00289 0.00327 0.00428 Eigenvalues --- 0.00623 0.00680 0.00968 0.01210 0.01499 Eigenvalues --- 0.01516 0.01649 0.01723 0.01812 0.01910 Eigenvalues --- 0.01946 0.02004 0.02070 0.02098 0.02113 Eigenvalues --- 0.02143 0.02145 0.02185 0.02206 0.02229 Eigenvalues --- 0.02256 0.02314 0.02368 0.02533 0.02631 Eigenvalues --- 0.02820 0.03056 0.03574 0.04075 0.04445 Eigenvalues --- 0.04546 0.04648 0.04945 0.05087 0.05239 Eigenvalues --- 0.05423 0.05513 0.05593 0.06318 0.06435 Eigenvalues --- 0.07262 0.07373 0.07784 0.08758 0.09874 Eigenvalues --- 0.10682 0.11929 0.12623 0.13265 0.13574 Eigenvalues --- 0.13678 0.14128 0.14326 0.14644 0.14991 Eigenvalues --- 0.15424 0.15575 0.15678 0.15865 0.16027 Eigenvalues --- 0.16389 0.17504 0.18211 0.18390 0.18776 Eigenvalues --- 0.20249 0.20463 0.20847 0.21109 0.21760 Eigenvalues --- 0.22169 0.22284 0.22528 0.22720 0.22969 Eigenvalues --- 0.23596 0.23741 0.24656 0.24928 0.26144 Eigenvalues --- 0.26811 0.27361 0.27740 0.28255 0.28609 Eigenvalues --- 0.30446 0.30722 0.31886 0.32246 0.32917 Eigenvalues --- 0.33211 0.33881 0.34194 0.34511 0.34916 Eigenvalues --- 0.35004 0.35103 0.35242 0.35615 0.35820 Eigenvalues --- 0.35887 0.36151 0.36519 0.36528 0.36825 Eigenvalues --- 0.37097 0.37689 0.39110 0.39221 0.40540 Eigenvalues --- 0.42093 0.43115 0.43119 0.44019 0.44395 Eigenvalues --- 0.45502 0.45808 0.45903 0.46544 0.46934 Eigenvalues --- 0.47873 0.49009 0.49307 0.49720 0.51063 Eigenvalues --- 0.51527 0.51820 0.52910 0.54390 0.55702 Eigenvalues --- 0.58255 0.62482 1.23766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.22253081D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31489956D-03 Quartic linear search produced a step of -0.97921. Iteration 1 RMS(Cart)= 0.00005688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 0.00000 1.83999 R7 2.54705 0.00000 0.00001 -0.00000 0.00001 2.54706 R8 2.54724 0.00000 0.00001 0.00000 0.00001 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 -0.00000 0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95280 -0.00000 -0.00001 0.00000 -0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00000 -0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 -0.00000 0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00000 -0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64594 0.00000 0.00000 -0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00001 -0.00000 -0.00001 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62817 -0.00000 -0.00000 -0.00000 -0.00001 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 -0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 -0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 -0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 -0.00000 0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00000 0.00000 2.14882 A12 1.92745 -0.00000 -0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91236 -0.00000 -0.00001 -0.00000 -0.00001 1.91235 A17 1.85490 -0.00000 -0.00000 -0.00000 -0.00000 1.85490 A18 1.92670 0.00000 0.00001 -0.00000 0.00001 1.92671 A19 1.91590 0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.829760D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989597 7.932647 6.655188 2 9 0 -2.048454 10.786331 2.831787 3 9 0 2.369574 9.510053 -0.033310 4 8 0 1.063254 8.401863 4.432470 5 7 0 1.116169 11.122825 5.115055 6 7 0 2.082065 10.826774 6.007289 7 7 0 2.796628 12.409223 4.554802 8 7 0 -0.504014 7.371635 6.474174 9 7 0 3.790353 4.335437 11.992560 10 6 0 3.063927 11.625384 5.630490 11 6 0 1.562622 12.059128 4.254260 12 6 0 -0.124542 10.393508 5.118204 13 6 0 -0.076258 9.167881 4.167953 14 6 0 -1.366551 8.305743 4.350768 15 6 0 -1.345559 7.084261 3.427065 16 6 0 -1.491314 7.859261 5.778580 17 6 0 -2.204463 7.262012 8.025256 18 6 0 -0.879876 7.033824 7.754589 19 6 0 3.001868 4.798026 11.275759 20 6 0 0.115772 6.469315 8.673839 21 6 0 -0.119586 6.404923 10.053559 22 6 0 0.820863 5.856387 10.908796 23 6 0 2.028335 5.364766 10.395355 24 6 0 2.278130 5.434498 9.019409 25 6 0 1.329011 5.981878 8.171425 26 6 0 0.036602 9.654009 2.730893 27 6 0 1.163755 9.344263 1.971465 28 6 0 1.277948 9.821950 0.674976 29 6 0 0.301305 10.612543 0.089007 30 6 0 -0.827810 10.929824 0.836439 31 6 0 -0.939405 10.449649 2.130139 32 1 0 4.007961 11.647123 6.157365 33 1 0 0.960263 12.445470 3.443393 34 1 0 0.944303 8.018631 5.319623 35 1 0 -2.230683 8.930550 4.106715 36 1 0 -2.751825 7.052545 8.932890 37 1 0 -1.038922 6.806062 10.468490 38 1 0 0.634280 5.812680 11.976562 39 1 0 3.215073 5.056976 8.623795 40 1 0 1.517005 6.032314 7.104702 41 1 0 1.949464 8.739791 2.406808 42 1 0 0.429787 10.968728 -0.926755 43 1 0 -1.624432 11.544378 0.431903 44 1 0 -0.941861 11.060925 4.837139 45 1 0 -0.279917 10.058422 6.145527 46 1 0 -0.449805 6.490517 3.621303 47 1 0 -2.227600 6.459948 3.592029 48 1 0 -1.333204 7.398131 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.714639 5.418177 0.000000 4 O 4.646100 4.234454 4.783069 0.000000 5 N 5.422782 3.916806 5.538747 2.805772 0.000000 6 N 5.875160 5.210243 6.189123 3.065653 1.347844 7 N 7.611291 5.392344 5.444110 4.367892 2.189211 8 N 2.554530 5.226129 7.428169 2.772410 4.306231 9 N 9.348539 12.634297 13.168782 9.007100 10.025965 10 C 7.164598 5.888394 6.085670 3.978572 2.076536 11 C 6.596590 4.084521 5.052941 3.695500 1.347943 12 C 4.077585 3.013875 5.791304 2.418211 1.439193 13 C 4.024883 2.879978 4.873376 1.398299 2.478042 14 C 2.843208 2.987576 5.884653 2.433078 3.831969 15 C 3.720672 3.814936 5.626799 2.923917 5.021893 16 C 1.737435 4.190672 7.170052 2.938069 4.229667 17 C 1.715597 6.278318 9.534987 4.988521 5.865300 18 C 2.543125 6.299274 8.794431 4.084576 5.260349 19 C 8.189821 11.518081 12.267764 7.973485 9.028467 20 C 3.982412 7.579582 9.494217 4.756225 5.943139 21 C 4.703172 8.664367 10.843555 6.081408 6.940787 22 C 6.076482 9.888144 11.639479 6.962830 7.835178 23 C 6.764799 10.159780 11.227507 6.761016 7.865677 24 C 6.291203 9.254626 9.928254 5.596533 6.996514 25 C 4.975425 7.937365 8.991578 4.461697 5.984651 26 C 5.246052 2.374824 3.619986 2.348882 3.001185 27 C 6.417185 3.624638 2.345338 2.637189 3.612161 28 C 7.585799 4.080051 1.338132 4.022624 4.629552 29 C 7.818351 3.615855 2.346952 4.932884 5.117181 30 C 6.893057 2.343497 3.604924 4.785202 4.703494 31 C 5.569080 1.354863 4.063582 3.674888 3.686227 32 H 7.937945 6.962800 6.750988 4.709381 3.118294 33 H 6.803131 3.489868 4.763433 4.164090 2.137323 34 H 4.155321 4.775571 5.736691 0.973681 3.115671 35 H 2.840154 2.258887 6.215947 3.351962 4.126044 36 H 2.453373 7.187443 10.614180 6.052212 6.790024 37 H 4.428950 8.670693 11.367375 6.587812 7.206811 38 H 6.778183 10.749938 12.685379 7.987566 8.689657 39 H 7.116377 9.699359 9.771910 5.778044 7.315134 40 H 4.911496 7.319220 7.985785 3.600205 5.480207 41 H 6.564643 4.511350 2.593062 2.236710 3.702409 42 H 8.854142 4.505728 2.586261 5.975899 6.082625 43 H 7.323767 2.552230 4.506328 5.753573 5.442473 44 H 4.157481 2.306813 6.090327 3.354826 2.077632 45 H 3.481528 3.826022 6.745261 2.735482 2.035653 46 H 4.211264 4.651132 5.515677 2.569159 5.112909 47 H 3.483163 4.396322 6.601533 3.912428 5.936566 48 H 4.615688 3.492188 4.898569 3.310915 5.229915 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340942 6.321038 0.000000 9 N 8.993285 11.022420 7.623167 0.000000 10 C 1.320533 1.357555 5.615727 9.702935 0.000000 11 C 2.204910 1.317445 5.583153 11.157933 2.082321 12 C 2.418121 3.593572 3.333822 9.964106 3.456341 13 C 3.285337 4.348497 2.954341 9.976356 4.247246 14 C 4.581770 5.849123 2.474951 10.037629 5.682151 15 C 5.693204 6.839935 3.174218 10.358636 6.702271 16 C 4.650536 6.370733 1.302456 8.884081 5.912346 17 C 5.929084 7.971746 2.304213 7.761583 7.247747 18 C 5.119827 7.256048 1.376536 6.859500 6.414655 19 C 8.059071 10.155969 6.478417 1.161681 8.859217 20 C 5.473961 7.709472 2.456998 5.391650 6.673727 21 C 6.385323 8.648251 3.727507 4.830127 7.546623 22 C 7.093670 9.338980 4.870025 3.507949 8.134690 23 C 7.006536 9.182958 5.080943 2.591387 7.935473 24 C 6.179640 8.297490 4.239227 3.512034 7.101360 25 C 5.359440 7.519616 2.858683 4.834257 6.427709 26 C 4.036591 4.305298 4.417426 11.320615 4.632351 27 C 4.396477 4.328266 5.191060 11.506942 4.711967 28 C 5.485420 4.904428 6.542946 12.825823 5.567694 29 C 6.184097 5.421994 7.205719 13.902162 6.274230 30 C 5.934280 5.399203 6.674550 13.757631 6.213883 31 C 4.929888 4.865887 5.341758 12.530824 5.446235 32 H 2.098706 2.148565 6.223992 9.357222 1.081328 33 H 3.232983 2.146807 6.088805 12.119006 3.143460 34 H 3.106937 4.826319 1.961942 8.135971 4.195010 35 H 5.080123 6.129910 3.319106 10.934098 6.133263 36 H 6.794884 8.868313 3.346603 7.716500 8.101831 37 H 6.768235 9.004363 4.069466 5.634597 7.966522 38 H 7.929026 10.162315 5.831151 3.484724 8.942223 39 H 6.435867 8.413521 4.879562 3.492871 7.219882 40 H 4.950804 6.986014 2.505168 5.651430 5.987378 41 H 4.163717 4.335469 4.943165 10.708588 4.467751 42 H 7.129595 6.142021 8.281595 14.906463 7.096995 43 H 6.733351 6.106720 7.428066 14.660748 7.000899 44 H 3.250878 3.984209 4.059859 10.900738 4.122421 45 H 2.487656 4.185905 2.716073 9.138241 3.728529 46 H 5.559354 6.814823 2.986332 9.628149 6.538348 47 H 6.593623 7.846252 3.479753 10.549798 7.670548 48 H 6.047742 6.848014 4.177152 11.314934 6.911482 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324558 1.551602 0.000000 14 C 4.762066 2.547608 1.562549 0.000000 15 C 5.821604 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954077 2.511770 1.501186 2.480221 17 C 7.171029 4.752187 4.800039 3.910669 4.681098 18 C 6.593313 4.336881 4.250172 3.666146 4.352801 19 C 10.202768 8.888157 8.893334 8.907450 9.258995 20 C 7.271318 5.300904 5.255677 4.925312 5.481085 21 C 8.272347 6.345594 6.502013 6.139207 6.773104 22 C 9.127270 7.416887 7.563715 7.334293 7.885262 23 C 9.096396 7.600754 7.594310 7.530713 7.930757 24 C 8.191723 6.751594 6.558804 6.582094 6.864922 25 C 7.234067 5.558549 5.305958 5.221478 5.556756 26 C 3.230168 2.504412 1.521249 2.531927 2.999771 27 C 3.569418 3.558453 2.528498 3.625198 3.677368 28 C 4.230518 4.694245 3.802969 4.775323 4.685267 29 C 4.586160 5.051944 4.343662 5.125005 5.128700 30 C 4.320995 4.372154 3.842949 4.418886 4.665593 31 C 3.655469 3.097690 2.557467 3.116084 3.629437 32 H 3.125898 4.441733 5.175446 6.581337 7.545490 33 H 1.081482 2.862227 3.513112 4.834742 5.836064 34 H 4.224090 2.612095 1.920589 2.522134 3.114208 35 H 4.919241 2.756662 2.168323 1.093923 2.157348 36 H 8.097524 5.711084 5.859857 4.948265 5.682667 37 H 8.542797 6.506260 6.797182 6.307369 7.053587 38 H 9.975665 8.282323 8.528576 8.268702 8.867389 39 H 8.417456 7.205607 6.898328 7.057232 7.205224 40 H 6.667053 5.065656 4.582004 4.589939 4.777644 41 H 3.818471 3.793145 2.718169 3.868248 3.826079 42 H 5.414351 6.097514 5.427262 6.178233 6.098908 43 H 5.003269 5.053275 4.690699 5.090458 5.379722 44 H 2.758368 1.091995 2.186480 2.829832 4.238530 45 H 3.312803 1.091704 2.178380 2.733829 4.167885 46 H 5.954823 4.192832 2.758013 2.160460 1.092079 47 H 6.793758 4.714335 3.506118 2.173487 1.093150 48 H 5.798506 4.234338 2.812093 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731676 6.613840 5.697839 0.000000 20 C 3.591267 2.536241 1.467994 4.229981 0.000000 21 C 4.719341 3.032379 2.501763 3.717441 1.401131 22 C 5.973004 4.409442 3.771988 2.451851 2.422368 23 C 6.318627 5.208982 4.268149 1.429709 2.800276 24 C 5.530927 4.941840 3.759072 2.453570 2.421994 25 C 4.147832 3.761057 2.481840 3.719790 1.400701 26 C 3.852797 6.226901 5.739584 10.265871 6.742933 27 C 4.873269 7.233882 6.554318 10.517453 7.367863 28 C 6.129253 8.526845 7.908905 11.856994 8.750579 29 C 6.570030 8.971565 8.541871 12.893606 9.534154 30 C 5.856053 8.187008 7.939920 12.698220 9.067046 31 C 4.508419 6.820103 6.580718 11.450626 7.731524 32 H 6.688303 7.830224 6.908299 8.609315 6.949206 33 H 5.700583 7.607706 7.159500 11.135417 7.986561 34 H 2.483600 4.219911 3.197896 7.076823 3.786504 35 H 2.118835 4.259069 4.327728 9.790431 5.694045 36 H 3.491324 1.080408 2.211998 6.608848 2.937751 37 H 4.827954 2.745135 2.728082 4.583871 2.160438 38 H 6.864519 5.076598 4.648539 2.669479 3.407052 39 H 6.172368 5.881480 4.629477 2.673093 3.406299 40 H 3.761159 4.026028 2.677764 4.596302 2.148631 41 H 4.897258 7.141841 6.286037 9.762344 6.913260 42 H 7.636814 10.040792 9.621040 13.913824 10.607295 43 H 6.494981 8.736939 8.632566 13.583267 9.834332 44 H 3.382139 5.117616 4.973218 9.809828 6.076326 45 H 2.537409 3.880356 3.478106 8.047431 4.408017 46 H 2.758993 4.803002 4.190966 8.565586 5.084136 47 H 2.698370 4.505257 4.412777 9.441876 5.596094 48 H 3.433132 5.713483 5.405730 10.231508 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423097 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012639 9.050696 9.006031 7.897731 6.689862 27 C 8.695225 9.599934 9.356593 8.136437 7.054960 28 C 10.079038 10.984794 10.719858 9.480489 8.422917 29 C 10.824672 11.830418 11.693700 10.510569 9.371485 30 C 10.292309 11.397818 11.423674 10.334722 9.106925 31 C 8.933784 10.062873 10.147774 9.108585 7.848811 32 H 7.726424 8.140412 7.832464 7.055517 6.582417 33 H 9.019345 9.958297 9.980327 9.054417 8.016751 34 H 5.113323 5.994113 5.829339 4.705875 3.525499 35 H 6.797093 8.064162 8.390534 7.529033 6.155320 36 H 2.933257 4.254304 5.276111 5.284507 4.287118 37 H 1.085477 2.134140 3.389802 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084336 41 H 8.258655 9.048291 8.672595 7.399965 6.420425 42 H 11.903672 12.898419 12.733810 11.531272 10.414132 43 H 11.011577 12.169552 12.280094 11.238589 9.978199 44 H 7.040279 8.188982 8.494826 7.714688 6.486220 45 H 5.352240 6.446514 6.739397 6.015270 4.828159 46 H 6.441295 7.424572 7.300430 6.139735 4.911874 47 H 6.796920 7.949370 8.099238 7.128086 5.817981 48 H 7.831937 8.930472 8.926180 7.808727 6.529246 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787224 2.384884 1.390763 0.000000 31 C 1.395184 2.381248 2.725465 2.394184 1.384443 32 H 5.611141 5.560075 6.390682 7.185724 7.225749 33 H 3.025403 3.438818 3.827259 3.878886 3.505795 34 H 3.193728 3.607717 4.993598 5.873769 5.631551 35 H 2.748974 4.031459 4.988178 5.038059 4.081649 36 H 7.280639 8.309343 9.596969 10.010467 9.180830 37 H 8.314924 9.137488 10.506017 11.136390 10.479809 38 H 10.029727 10.623295 12.008931 12.824333 12.346061 39 H 8.121679 8.175710 9.467901 10.592307 10.558322 40 H 5.868430 6.119144 7.467254 8.466192 8.293063 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408502 3.871014 3.383734 2.166646 1.084405 44 H 2.715341 3.948752 4.877112 4.928617 4.004472 45 H 3.453036 4.474037 5.692960 6.109526 5.407952 46 H 3.322213 3.670069 4.771207 5.480180 5.254122 47 H 4.008764 4.737804 5.665786 5.992543 5.434380 48 H 2.662389 3.192072 3.949800 4.272445 3.887362 31 32 33 34 35 31 C 0.000000 32 H 6.490679 0.000000 33 H 3.052323 4.158301 0.000000 34 H 4.430690 4.822216 4.808055 0.000000 35 H 2.807475 7.106730 4.793412 3.518988 0.000000 36 H 7.816815 8.631824 8.543875 5.258363 5.204849 37 H 9.100205 8.215394 9.227765 5.649278 6.812190 38 H 10.996818 8.904241 10.812731 7.019770 8.936645 39 H 9.407879 7.081100 9.301106 4.984511 8.066278 40 H 7.091762 6.215174 7.405655 2.731292 5.606502 41 H 3.368342 5.172684 3.973045 3.164634 4.516603 42 H 3.389503 7.965444 4.643314 6.927122 6.047155 43 H 2.133471 8.032143 4.069606 6.551267 4.550152 44 H 2.775160 5.156293 2.734514 3.611919 2.594818 45 H 4.087949 4.572746 3.812817 2.518249 3.038806 46 H 4.258874 7.272816 6.122206 2.676370 3.059560 47 H 4.440077 8.507053 6.783143 3.933833 2.523645 48 H 3.086971 7.800556 5.644991 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313625 0.000000 38 H 4.718783 2.461848 0.000000 39 H 6.299342 4.955672 4.297980 0.000000 40 H 4.754583 4.294941 4.956053 2.478378 0.000000 41 H 8.218191 8.812519 10.093458 7.335927 5.439455 42 H 11.075727 12.220331 13.896842 11.572364 9.489706 43 H 9.680618 11.114295 13.085615 11.515828 9.207483 44 H 6.009846 7.058710 8.999981 8.225951 6.039437 45 H 4.786963 5.462778 7.270698 6.585683 4.512038 46 H 5.816195 6.879724 8.452518 6.364848 4.026458 47 H 5.399146 6.987021 8.883114 7.543851 5.152069 48 H 6.713360 8.115234 9.923414 8.071547 5.684166 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529257 0.000000 44 H 4.433276 5.925571 4.483942 0.000000 45 H 4.548291 7.165857 6.054857 1.776250 0.000000 46 H 3.505813 6.443049 6.090446 4.754893 4.373844 47 H 4.904111 6.914492 6.016780 4.936843 4.823156 48 H 3.546360 5.176241 4.590444 4.427820 4.729058 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735365 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5091129797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4716975802 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000019 -0.000009 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000102 0.000016 -0.000009 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000809 -0.000000765 2 9 -0.000000120 -0.000000261 -0.000000296 3 9 0.000000848 0.000000856 0.000000363 4 8 0.000000244 0.000000494 -0.000000081 5 7 -0.000000739 0.000000115 0.000000035 6 7 -0.000000642 -0.000000130 0.000000783 7 7 -0.000000918 0.000000714 0.000000826 8 7 -0.000000171 -0.000000158 -0.000000059 9 7 -0.000000048 0.000000221 0.000000493 10 6 -0.000000473 0.000001018 0.000000351 11 6 -0.000000309 0.000000297 0.000000518 12 6 -0.000000527 0.000000311 -0.000000019 13 6 0.000000065 -0.000000222 -0.000000021 14 6 0.000000141 -0.000000164 -0.000000193 15 6 0.000000741 -0.000000315 -0.000000201 16 6 0.000000142 -0.000000451 -0.000000524 17 6 0.000000290 -0.000000633 -0.000001135 18 6 -0.000000186 -0.000000514 0.000000018 19 6 -0.000000624 0.000000352 -0.000000180 20 6 0.000000097 -0.000000191 -0.000000387 21 6 -0.000000352 -0.000000380 -0.000000333 22 6 -0.000000207 -0.000000315 0.000000024 23 6 -0.000000122 -0.000000017 0.000000223 24 6 0.000000101 0.000000226 0.000000001 25 6 0.000000060 0.000000017 -0.000000138 26 6 0.000000125 -0.000000074 0.000000151 27 6 0.000000719 0.000000342 0.000000486 28 6 0.000000745 0.000000404 0.000000184 29 6 0.000000714 0.000000415 -0.000000304 30 6 0.000000011 0.000000399 -0.000000190 31 6 -0.000000131 -0.000000060 0.000000188 32 1 -0.000000967 0.000000754 0.000000859 33 1 -0.000000430 0.000000202 0.000000479 34 1 0.000000121 -0.000000001 0.000000249 35 1 0.000000346 -0.000000550 -0.000000305 36 1 -0.000000338 -0.000001048 -0.000000418 37 1 -0.000000548 -0.000000671 -0.000000342 38 1 -0.000000559 -0.000000383 -0.000000162 39 1 0.000000160 0.000000363 0.000000275 40 1 0.000000204 0.000000099 0.000000291 41 1 0.000000378 0.000000598 0.000000264 42 1 0.000000580 0.000000472 0.000000215 43 1 0.000000135 -0.000000063 -0.000000118 44 1 -0.000000294 -0.000000462 0.000000116 45 1 -0.000000549 -0.000000218 0.000000220 46 1 0.000000656 0.000000008 -0.000000382 47 1 0.000000870 -0.000000395 -0.000000595 48 1 0.000000802 -0.000000195 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001135 RMS 0.000000441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000124 Search for a local minimum. Step number 247 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= -2.60D-10 DEPred=-2.83D-10 R= 9.18D-01 Trust test= 9.18D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00207 0.00292 0.00373 0.00418 0.00628 Eigenvalues --- 0.00705 0.00850 0.01111 0.01304 0.01521 Eigenvalues --- 0.01600 0.01680 0.01817 0.01863 0.01958 Eigenvalues --- 0.01978 0.02017 0.02084 0.02125 0.02143 Eigenvalues --- 0.02165 0.02187 0.02220 0.02226 0.02260 Eigenvalues --- 0.02274 0.02353 0.02542 0.02598 0.02605 Eigenvalues --- 0.02854 0.03158 0.03765 0.04143 0.04557 Eigenvalues --- 0.04664 0.04846 0.05140 0.05232 0.05476 Eigenvalues --- 0.05513 0.05669 0.05842 0.06469 0.06582 Eigenvalues --- 0.06882 0.07685 0.08019 0.08808 0.10369 Eigenvalues --- 0.10738 0.12189 0.12628 0.13560 0.13741 Eigenvalues --- 0.13874 0.14308 0.14391 0.14889 0.15039 Eigenvalues --- 0.15457 0.15695 0.15803 0.15883 0.16100 Eigenvalues --- 0.16619 0.18123 0.18516 0.18652 0.18880 Eigenvalues --- 0.20517 0.20612 0.21077 0.21416 0.22007 Eigenvalues --- 0.22249 0.22396 0.22881 0.23086 0.23627 Eigenvalues --- 0.24011 0.24506 0.24845 0.25477 0.26593 Eigenvalues --- 0.27069 0.27593 0.27751 0.28623 0.29149 Eigenvalues --- 0.30448 0.32304 0.32369 0.32904 0.33362 Eigenvalues --- 0.33837 0.33982 0.34632 0.34771 0.34938 Eigenvalues --- 0.35180 0.35224 0.35369 0.35715 0.35855 Eigenvalues --- 0.35906 0.36276 0.36619 0.36792 0.37058 Eigenvalues --- 0.37420 0.38155 0.38813 0.39286 0.41262 Eigenvalues --- 0.41954 0.43030 0.43166 0.44455 0.45205 Eigenvalues --- 0.45402 0.45844 0.46060 0.46645 0.46900 Eigenvalues --- 0.48006 0.48829 0.49463 0.49604 0.50450 Eigenvalues --- 0.51262 0.52577 0.53267 0.54231 0.56563 Eigenvalues --- 0.58435 0.62810 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.31766269D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.06837163D-03 Quartic linear search produced a step of -0.07210. Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 -0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 -0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 0.00000 2.87474 R23 2.89424 0.00000 -0.00000 0.00000 -0.00000 2.89424 R24 2.83683 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 -0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 -0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 -0.00000 0.00000 -0.00000 1.78416 A8 1.96240 0.00000 -0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 -0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 -0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 -0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 -0.00000 0.00000 0.00000 1.92671 A19 1.91590 0.00000 -0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 -0.00000 -0.00000 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-0.00046 D118 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 -0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.514959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932642 6.655186 2 9 0 -2.048453 10.786330 2.831787 3 9 0 2.369579 9.510058 -0.033307 4 8 0 1.063256 8.401860 4.432468 5 7 0 1.116166 11.122824 5.115053 6 7 0 2.082068 10.826777 6.007284 7 7 0 2.796612 12.409241 4.554804 8 7 0 -0.504011 7.371633 6.474173 9 7 0 3.790343 4.335425 11.992564 10 6 0 3.063921 11.625399 5.630487 11 6 0 1.562610 12.059136 4.254263 12 6 0 -0.124542 10.393502 5.118205 13 6 0 -0.076257 9.167877 4.167952 14 6 0 -1.366550 8.305739 4.350766 15 6 0 -1.345557 7.084257 3.427062 16 6 0 -1.491312 7.859256 5.778578 17 6 0 -2.204459 7.262011 8.025254 18 6 0 -0.879873 7.033825 7.754588 19 6 0 3.001861 4.798018 11.275761 20 6 0 0.115776 6.469317 8.673839 21 6 0 -0.119575 6.404947 10.053561 22 6 0 0.820872 5.856409 10.908799 23 6 0 2.028333 5.364762 10.395356 24 6 0 2.278120 5.434472 9.019407 25 6 0 1.329004 5.981855 8.171423 26 6 0 0.036603 9.654007 2.730893 27 6 0 1.163757 9.344263 1.971466 28 6 0 1.277952 9.821954 0.674978 29 6 0 0.301310 10.612549 0.089009 30 6 0 -0.827806 10.929829 0.836441 31 6 0 -0.939404 10.449650 2.130140 32 1 0 4.007955 11.647143 6.157360 33 1 0 0.960245 12.445476 3.443399 34 1 0 0.944305 8.018624 5.319619 35 1 0 -2.230681 8.930545 4.106714 36 1 0 -2.751821 7.052542 8.932889 37 1 0 -1.038902 6.806107 10.468492 38 1 0 0.634295 5.812719 11.976567 39 1 0 3.215054 5.056930 8.623792 40 1 0 1.516991 6.032274 7.104698 41 1 0 1.949465 8.739790 2.406808 42 1 0 0.429794 10.968736 -0.926751 43 1 0 -1.624428 11.544384 0.431905 44 1 0 -0.941864 11.060917 4.837146 45 1 0 -0.279911 10.058414 6.145529 46 1 0 -0.449801 6.490516 3.621297 47 1 0 -2.227596 6.459942 3.592030 48 1 0 -1.333207 7.398127 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862886 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646100 4.234456 4.783067 0.000000 5 N 5.422780 3.916803 5.538743 2.805774 0.000000 6 N 5.875164 5.210241 6.189116 3.065656 1.347845 7 N 7.611290 5.392336 5.444115 4.367905 2.189211 8 N 2.554530 5.226130 7.428168 2.772409 4.306230 9 N 9.348537 12.634301 13.168788 9.007105 10.025974 10 C 7.164601 5.888389 6.085667 3.978582 2.076536 11 C 6.596586 4.084513 5.052945 3.695508 1.347943 12 C 4.077581 3.013877 5.791304 2.418210 1.439193 13 C 4.024882 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720672 3.814939 5.626803 2.923918 5.021894 16 C 1.737434 4.190674 7.170052 2.938069 4.229667 17 C 1.715597 6.278317 9.534986 4.988520 5.865297 18 C 2.543125 6.299274 8.794429 4.084575 5.260346 19 C 8.189819 11.518083 12.267767 7.973489 9.028474 20 C 3.982412 7.579581 9.494215 4.756224 5.943136 21 C 4.703171 8.664358 10.843547 6.081401 6.940769 22 C 6.076482 9.888138 11.639473 6.962825 7.835166 23 C 6.764798 10.159782 11.227509 6.761019 7.865681 24 C 6.291202 9.254635 9.928263 5.596543 6.996533 25 C 4.975424 7.937374 8.991585 4.461707 5.984669 26 C 5.246050 2.374825 3.619987 2.348882 3.001183 27 C 6.417183 3.624639 2.345338 2.637187 3.612158 28 C 7.585799 4.080052 1.338132 4.022623 4.629547 29 C 7.818352 3.615856 2.346953 4.932884 5.117176 30 C 6.893058 2.343497 3.604925 4.785202 4.703488 31 C 5.569080 1.354863 4.063583 3.674889 3.686223 32 H 7.937950 6.962795 6.750983 4.709391 3.118294 33 H 6.803123 3.489857 4.763443 4.164097 2.137323 34 H 4.155322 4.775574 5.736689 0.973682 3.115676 35 H 2.840153 2.258890 6.215948 3.351962 4.126042 36 H 2.453374 7.187443 10.614179 6.052211 6.790022 37 H 4.428949 8.670676 11.367361 6.587798 7.206780 38 H 6.778182 10.749928 12.685370 7.987558 8.689637 39 H 7.116376 9.699374 9.771927 5.778061 7.315166 40 H 4.911495 7.319236 7.985800 3.600226 5.480241 41 H 6.564641 4.511350 2.593063 2.236707 3.702408 42 H 8.854143 4.505729 2.586262 5.975898 6.082618 43 H 7.323768 2.552230 4.506329 5.753574 5.442467 44 H 4.157472 2.306816 6.090331 3.354826 2.077632 45 H 3.481529 3.826028 6.745259 2.735480 2.035653 46 H 4.211266 4.651133 5.515675 2.569158 5.112909 47 H 3.483161 4.396328 6.601538 3.912428 5.936566 48 H 4.615686 3.492192 4.898576 3.310919 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340946 6.321043 0.000000 9 N 8.993299 11.022444 7.623167 0.000000 10 C 1.320533 1.357555 5.615734 9.702960 0.000000 11 C 2.204910 1.317445 5.583154 11.157948 2.082320 12 C 2.418122 3.593573 3.333817 9.964107 3.456341 13 C 3.285339 4.348502 2.954339 9.976359 4.247250 14 C 4.581773 5.849127 2.474951 10.037630 5.682156 15 C 5.693207 6.839943 3.174219 10.358637 6.702279 16 C 4.650541 6.370736 1.302456 8.884081 5.912352 17 C 5.929087 7.971745 2.304212 7.761579 7.247751 18 C 5.119829 7.256050 1.376535 6.859498 6.414660 19 C 8.059082 10.155988 6.478417 1.161681 8.859238 20 C 5.473964 7.709476 2.456998 5.391649 6.673734 21 C 6.385309 8.648238 3.727505 4.830126 7.546611 22 C 7.093661 9.338972 4.870024 3.507948 8.134685 23 C 7.006545 9.182972 5.080943 2.591387 7.935489 24 C 6.179666 8.297524 4.239230 3.512034 7.101397 25 C 5.359465 7.519647 2.858686 4.834257 6.427742 26 C 4.036589 4.305301 4.417424 11.320620 4.632352 27 C 4.396472 4.328273 5.191059 11.506947 4.711967 28 C 5.485413 4.904431 6.542945 12.825828 5.567690 29 C 6.184090 5.421989 7.205719 13.902167 6.274222 30 C 5.934273 5.399194 6.674550 13.757636 6.213874 31 C 4.929884 4.865883 5.341758 12.530828 5.446230 32 H 2.098706 2.148565 6.224001 9.357252 1.081327 33 H 3.232983 2.146807 6.088803 12.119019 3.143459 34 H 3.106945 4.826334 1.961941 8.135975 4.195024 35 H 5.080124 6.129909 3.319105 10.934098 6.133264 36 H 6.794887 8.868312 3.346603 7.716492 8.101835 37 H 6.768207 9.004331 4.069461 5.634596 7.966494 38 H 7.929008 10.162297 5.831149 3.484722 8.942207 39 H 6.435908 8.413574 4.879566 3.492871 7.219938 40 H 4.950847 6.986064 2.505174 5.651430 5.987431 41 H 4.163715 4.335483 4.943162 10.708593 4.467757 42 H 7.129586 6.142014 8.281595 14.906468 7.096985 43 H 6.733344 6.106707 7.428067 14.660753 7.000888 44 H 3.250878 3.984206 4.059851 10.900735 4.122420 45 H 2.487657 4.185904 2.716067 9.138238 3.728528 46 H 5.559357 6.814832 2.986337 9.628154 6.538356 47 H 6.593626 7.846258 3.479752 10.549793 7.670554 48 H 6.047747 6.848024 4.177154 11.314938 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762067 2.547608 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954075 2.511769 1.501186 2.480220 17 C 7.171024 4.752181 4.800036 3.910668 4.681098 18 C 6.593311 4.336874 4.250169 3.666146 4.352802 19 C 10.202780 8.888157 8.893336 8.907450 9.258996 20 C 7.271317 5.300897 5.255674 4.925311 5.481086 21 C 8.272331 6.345576 6.502003 6.139204 6.773107 22 C 9.127259 7.416873 7.563708 7.334291 7.885265 23 C 9.096404 7.600752 7.594310 7.530713 7.930758 24 C 8.191748 6.751603 6.558812 6.582097 6.864922 25 C 7.234090 5.558558 5.305965 5.221481 5.556755 26 C 3.230170 2.504412 1.521249 2.531927 2.999772 27 C 3.569423 3.558453 2.528498 3.625197 3.677369 28 C 4.230520 4.694244 3.802969 4.775324 4.685270 29 C 4.586156 5.051945 4.343663 5.125007 5.128704 30 C 4.320987 4.372154 3.842951 4.418889 4.665598 31 C 3.655464 3.097691 2.557468 3.116086 3.629440 32 H 3.125897 4.441733 5.175451 6.581342 7.545498 33 H 1.081482 2.862226 3.513114 4.834741 5.836066 34 H 4.224100 2.612096 1.920590 2.522134 3.114206 35 H 4.919238 2.756661 2.168322 1.093923 2.157348 36 H 8.097520 5.711079 5.859855 4.948265 5.682667 37 H 8.542764 6.506230 6.797164 6.307362 7.053590 38 H 9.975644 8.282303 8.528566 8.268698 8.867393 39 H 8.417497 7.205626 6.898342 7.057238 7.205223 40 H 6.667093 5.065678 4.582021 4.589944 4.777641 41 H 3.818482 3.793144 2.718168 3.868246 3.826078 42 H 5.414346 6.097514 5.427263 6.178235 6.098913 43 H 5.003259 5.053276 4.690700 5.090461 5.379727 44 H 2.758366 1.091995 2.186480 2.829829 4.238529 45 H 3.312802 1.091704 2.178381 2.733831 4.167886 46 H 5.954828 4.192831 2.758012 2.160460 1.092078 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798513 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739581 10.265873 6.742931 27 C 4.873268 7.233879 6.554316 10.517456 7.367861 28 C 6.129253 8.526843 7.908904 11.856998 8.750577 29 C 6.570031 8.971564 8.541871 12.893609 9.534154 30 C 5.856055 8.187008 7.939919 12.698222 9.067046 31 C 4.508419 6.820101 6.580716 11.450629 7.731523 32 H 6.688311 7.830230 6.908307 8.609341 6.949216 33 H 5.700580 7.607698 7.159495 11.135426 7.986558 34 H 2.483600 4.219910 3.197895 7.076826 3.786503 35 H 2.118834 4.259067 4.327727 9.790430 5.694043 36 H 3.491324 1.080408 2.211997 6.608841 2.937749 37 H 4.827949 2.745138 2.728080 4.583871 2.160437 38 H 6.864517 5.076598 4.648538 2.669479 3.407051 39 H 6.172371 5.881476 4.629477 2.673092 3.406299 40 H 3.761163 4.026024 2.677764 4.596302 2.148630 41 H 4.897256 7.141838 6.286033 9.762347 6.913258 42 H 7.636815 10.040792 9.621040 13.913827 10.607295 43 H 6.494982 8.736939 8.632566 13.583269 9.834332 44 H 3.382132 5.117604 4.973207 9.809823 6.076315 45 H 2.537408 3.880351 3.478098 8.047426 4.408008 46 H 2.758996 4.803006 4.190971 8.565590 5.084142 47 H 2.698367 4.505255 4.412776 9.441871 5.596093 48 H 3.433132 5.713483 5.405731 10.231511 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050689 9.006032 7.897739 6.689870 27 C 8.695216 9.599928 9.356594 8.136446 7.054967 28 C 10.079030 10.984788 10.719860 9.480498 8.422924 29 C 10.824664 11.830412 11.693702 10.510579 9.371493 30 C 10.292300 11.397812 11.423676 10.334731 9.106933 31 C 8.933775 10.062867 10.147776 9.108594 7.848819 32 H 7.726415 8.140409 7.832485 7.055559 6.582454 33 H 9.019326 9.958285 9.980333 9.054438 8.016769 34 H 5.113316 5.994109 5.829341 4.705883 3.525508 35 H 6.797088 8.064158 8.390533 7.529035 6.155322 36 H 2.933258 4.254302 5.276105 5.284500 4.287112 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258646 9.048285 8.672597 7.399973 6.420433 42 H 11.903664 12.898414 12.733812 11.531281 10.414141 43 H 11.011569 12.169546 12.280096 11.238599 9.978207 44 H 7.040256 8.188963 8.494819 7.714693 6.486225 45 H 5.352218 6.446496 6.739391 6.015275 4.828166 46 H 6.441303 7.424580 7.300435 6.139737 4.911876 47 H 6.796923 7.949372 8.099235 7.128078 5.817973 48 H 7.831940 8.930476 8.926183 7.808730 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560075 6.390677 7.185714 7.225740 33 H 3.025406 3.438826 3.827266 3.878885 3.505787 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988179 5.038061 4.081651 36 H 7.280637 8.309341 9.596969 10.010467 9.180831 37 H 8.314907 9.137472 10.506002 11.136374 10.479793 38 H 10.029717 10.623285 12.008921 12.824324 12.346051 39 H 8.121695 8.175726 9.467918 10.592324 10.558338 40 H 5.868447 6.119160 7.467270 8.466208 8.293079 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877116 4.928622 4.004477 45 H 3.453037 4.474036 5.692959 6.109527 5.407955 46 H 3.322211 3.670066 4.771206 5.480181 5.254123 47 H 4.008766 4.737807 5.665791 5.992551 5.434388 48 H 2.662393 3.192078 3.949807 4.272453 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822231 4.808064 0.000000 35 H 2.807476 7.106731 4.793405 3.518988 0.000000 36 H 7.816815 8.631830 8.543868 5.258363 5.204849 37 H 9.100188 8.215367 9.227731 5.649265 6.812180 38 H 10.996808 8.904226 10.812709 7.019763 8.936639 39 H 9.407894 7.081164 9.301143 4.984526 8.066283 40 H 7.091778 6.215231 7.405690 2.731312 5.606508 41 H 3.368342 5.172690 3.973057 3.164631 4.516601 42 H 3.389504 7.965432 4.643312 6.927122 6.047158 43 H 2.133472 8.032132 4.069594 6.551268 4.550155 44 H 2.775164 5.156291 2.734512 3.611919 2.594815 45 H 4.087952 4.572745 3.812816 2.518248 3.038809 46 H 4.258874 7.272827 6.122208 2.676368 3.059560 47 H 4.440082 8.507060 6.783144 3.933829 2.523646 48 H 3.086976 7.800567 5.644996 3.769890 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299334 4.955672 4.297980 0.000000 40 H 4.754575 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812503 10.093448 7.335943 5.439471 42 H 11.075728 12.220316 13.896832 11.572381 9.489722 43 H 9.680619 11.114278 13.085604 11.515844 9.207499 44 H 6.009836 7.058674 8.999955 8.225966 6.039454 45 H 4.786959 5.462744 7.270674 6.585698 4.512058 46 H 5.816199 6.879732 8.452526 6.364848 4.026455 47 H 5.399144 6.987027 8.883117 7.543840 5.152055 48 H 6.713360 8.115236 9.923418 8.071550 5.684168 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925576 4.483947 0.000000 45 H 4.548288 7.165858 6.054860 1.776249 0.000000 46 H 3.505808 6.443049 6.090448 4.754890 4.373844 47 H 4.904110 6.914502 6.016789 4.936840 4.823156 48 H 3.546364 5.176249 4.590450 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5088807760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4714653869 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000059 -0.000000892 -0.000000596 2 9 -0.000000054 -0.000000360 -0.000000251 3 9 0.000000800 0.000000830 0.000000404 4 8 0.000000199 0.000000255 0.000000117 5 7 -0.000000401 0.000000220 0.000000320 6 7 -0.000000721 0.000000471 0.000000258 7 7 -0.000000666 0.000000731 0.000000619 8 7 0.000000166 -0.000000256 -0.000000190 9 7 -0.000000182 0.000000314 0.000000287 10 6 -0.000000709 0.000000469 0.000000881 11 6 -0.000000687 0.000000171 0.000000588 12 6 -0.000000377 -0.000000034 0.000000032 13 6 0.000000096 -0.000000036 -0.000000025 14 6 0.000000288 -0.000000328 -0.000000301 15 6 0.000000703 -0.000000199 -0.000000381 16 6 0.000000051 -0.000000390 -0.000000356 17 6 -0.000000116 -0.000000709 -0.000000536 18 6 -0.000000196 -0.000000498 -0.000000274 19 6 -0.000000128 0.000000094 0.000000401 20 6 -0.000000141 -0.000000294 -0.000000308 21 6 -0.000000349 -0.000000419 -0.000000217 22 6 -0.000000418 -0.000000270 -0.000000081 23 6 -0.000000192 0.000000048 -0.000000036 24 6 0.000000033 0.000000208 0.000000036 25 6 0.000000130 0.000000051 0.000000005 26 6 0.000000151 0.000000212 0.000000024 27 6 0.000000423 0.000000444 0.000000179 28 6 0.000000538 0.000000570 0.000000249 29 6 0.000000435 0.000000402 0.000000137 30 6 0.000000265 0.000000055 0.000000016 31 6 0.000000222 -0.000000028 -0.000000160 32 1 -0.000000814 0.000000807 0.000000843 33 1 -0.000000486 0.000000288 0.000000410 34 1 0.000000099 0.000000168 0.000000105 35 1 0.000000148 -0.000000433 -0.000000441 36 1 -0.000000258 -0.000000908 -0.000000727 37 1 -0.000000508 -0.000000679 -0.000000345 38 1 -0.000000544 -0.000000400 -0.000000091 39 1 0.000000229 0.000000410 0.000000258 40 1 0.000000264 0.000000138 0.000000033 41 1 0.000000543 0.000000559 0.000000326 42 1 0.000000579 0.000000474 0.000000202 43 1 0.000000237 -0.000000101 -0.000000123 44 1 -0.000000450 -0.000000252 -0.000000050 45 1 -0.000000509 -0.000000263 0.000000054 46 1 0.000000779 -0.000000056 -0.000000279 47 1 0.000000786 -0.000000441 -0.000000600 48 1 0.000000799 -0.000000143 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000908 RMS 0.000000410 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 0.000000035 Search for a local minimum. Step number 248 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 158 159 160 161 162 163 166 169 170 172 173 174 176 177 178 179 180 181 182 184 185 186 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 220 222 224 225 226 229 230 231 234 236 238 240 241 242 243 244 246 247 248 DE= -5.23D-11 DEPred=-1.51D-11 R= 3.45D+00 Trust test= 3.45D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00003 0.00194 0.00236 0.00389 0.00452 Eigenvalues --- 0.00537 0.00833 0.01002 0.01232 0.01330 Eigenvalues --- 0.01450 0.01630 0.01654 0.01798 0.01920 Eigenvalues --- 0.01936 0.02004 0.02033 0.02125 0.02127 Eigenvalues --- 0.02150 0.02174 0.02214 0.02221 0.02223 Eigenvalues --- 0.02298 0.02330 0.02352 0.02451 0.02618 Eigenvalues --- 0.02810 0.02902 0.03565 0.03796 0.04488 Eigenvalues --- 0.04776 0.04808 0.04952 0.05255 0.05372 Eigenvalues --- 0.05428 0.05525 0.05632 0.06179 0.06234 Eigenvalues --- 0.06604 0.07411 0.08010 0.09058 0.10645 Eigenvalues --- 0.10832 0.11819 0.12587 0.12804 0.13414 Eigenvalues --- 0.13654 0.14086 0.14715 0.14840 0.15001 Eigenvalues --- 0.15313 0.15608 0.15792 0.15888 0.16195 Eigenvalues --- 0.17089 0.17453 0.17989 0.18737 0.18965 Eigenvalues --- 0.19751 0.20583 0.20732 0.21500 0.21891 Eigenvalues --- 0.22025 0.22264 0.22383 0.22861 0.23145 Eigenvalues --- 0.23794 0.24710 0.24951 0.25513 0.26247 Eigenvalues --- 0.26655 0.27387 0.27856 0.28473 0.28963 Eigenvalues --- 0.29913 0.31225 0.31739 0.32239 0.33061 Eigenvalues --- 0.33664 0.33997 0.34299 0.34624 0.34783 Eigenvalues --- 0.34962 0.35024 0.35154 0.35448 0.35682 Eigenvalues --- 0.35893 0.36161 0.36392 0.36542 0.36963 Eigenvalues --- 0.37203 0.37835 0.38698 0.39087 0.40897 Eigenvalues --- 0.42110 0.42768 0.43423 0.44241 0.44920 Eigenvalues --- 0.45342 0.46030 0.46220 0.46813 0.47084 Eigenvalues --- 0.47416 0.48880 0.49018 0.50052 0.50548 Eigenvalues --- 0.51624 0.52501 0.53641 0.55881 0.57031 Eigenvalues --- 0.58835 0.62537 1.22826 Eigenvalue 1 is 2.85D-05 Eigenvector: D33 D34 D36 D37 D55 1 0.20863 0.20282 0.19802 0.19222 0.19125 D17 D30 D56 D54 D31 1 0.18503 0.18292 0.18177 0.17949 0.17711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.34756906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00021092 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 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00002 -0.00002 3.24199 R3 2.56032 0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00002 -0.00002 2.64238 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.84000 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00001 0.00001 2.71970 R10 2.49545 -0.00000 0.00000 -0.00001 -0.00001 2.49544 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56540 R12 2.48961 0.00000 0.00000 -0.00002 -0.00002 2.48959 R13 2.46128 0.00000 0.00000 0.00001 0.00001 2.46130 R14 2.60128 0.00000 0.00000 0.00001 0.00001 2.60128 R15 2.19526 0.00000 0.00000 0.00001 0.00001 2.19527 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00001 -0.00001 2.04369 R18 2.93210 -0.00000 0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 -0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 0.00000 0.00000 0.00001 0.00001 2.06303 R21 2.95279 -0.00000 0.00000 0.00001 0.00001 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89424 -0.00000 0.00000 -0.00001 -0.00001 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 0.00000 0.00000 0.00001 0.00001 2.06576 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00001 -0.00001 2.59096 R30 2.04168 -0.00000 0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 -0.00000 0.00000 0.00001 0.00001 2.77412 R32 2.70176 0.00000 0.00000 0.00002 0.00002 2.70178 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00002 0.00002 2.64787 R38 2.05002 0.00000 0.00000 0.00001 0.00001 2.05003 R39 2.64595 0.00000 0.00000 0.00002 0.00002 2.64596 R40 2.61816 0.00000 0.00000 -0.00001 -0.00001 2.61815 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00001 -0.00001 2.04909 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 0.00000 0.00000 0.00001 0.00001 2.61993 R46 2.04601 0.00000 0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 0.00000 0.00000 0.00001 0.00001 2.62001 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00001 -0.00001 1.56255 A2 1.86337 -0.00000 0.00000 0.00002 0.00002 1.86339 A3 1.91554 -0.00000 0.00000 -0.00002 -0.00002 1.91552 A4 2.10022 0.00000 0.00000 0.00002 0.00002 2.10024 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00001 0.00001 1.78352 A7 1.78416 -0.00000 0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00001 0.00001 2.12030 A11 2.14882 -0.00000 0.00000 -0.00001 -0.00001 2.14881 A12 1.92745 0.00000 0.00000 0.00002 0.00002 1.92746 A13 2.14417 -0.00000 0.00000 -0.00002 -0.00002 2.14415 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 0.00001 0.00001 1.95210 A16 1.91235 0.00000 0.00000 0.00001 0.00001 1.91237 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00002 -0.00002 1.91588 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86848 0.00000 0.00000 0.00003 0.00003 1.86851 A24 1.91610 -0.00000 0.00000 -0.00002 -0.00002 1.91608 A25 1.90543 0.00000 0.00000 -0.00002 -0.00002 1.90541 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00002 0.00002 1.93712 A28 1.92198 0.00000 0.00000 0.00002 0.00002 1.92199 A29 1.88710 -0.00000 0.00000 -0.00003 -0.00003 1.88708 A30 1.91513 -0.00000 0.00000 0.00001 0.00001 1.91514 A31 1.90901 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00003 -0.00003 1.89272 A33 1.91514 0.00000 0.00000 0.00001 0.00001 1.91515 A34 1.93201 -0.00000 0.00000 0.00002 0.00002 1.93203 A35 1.92707 0.00000 0.00000 -0.00002 -0.00002 1.92705 A36 1.90126 -0.00000 0.00000 -0.00001 -0.00001 1.90125 A37 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00001 -0.00001 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 0.00000 0.00000 0.00001 0.00001 2.16075 A42 1.92787 0.00000 0.00000 0.00002 0.00002 1.92789 A43 2.11160 -0.00000 0.00000 -0.00003 -0.00003 2.11157 A44 2.24339 0.00000 0.00000 0.00001 0.00001 2.24340 A45 1.98950 0.00000 0.00000 -0.00001 -0.00001 1.98948 A46 2.08478 -0.00000 0.00000 0.00001 0.00001 2.08479 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20884 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09057 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A52 2.09636 0.00000 0.00000 0.00002 0.00002 2.09638 A53 2.07784 -0.00000 0.00000 -0.00003 -0.00003 2.07782 A54 2.09212 -0.00000 0.00000 -0.00001 -0.00001 2.09211 A55 2.10267 0.00000 0.00000 0.00001 0.00001 2.10268 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A57 2.09466 -0.00000 0.00000 -0.00001 -0.00001 2.09465 A58 2.09832 0.00000 0.00000 0.00001 0.00001 2.09833 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08875 A62 2.10127 -0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 0.00000 0.00000 0.00001 0.00001 2.10752 A64 2.07927 -0.00000 0.00000 0.00001 0.00001 2.07928 A65 2.09638 -0.00000 0.00000 -0.00001 -0.00001 2.09637 A66 2.09859 0.00000 0.00000 -0.00001 -0.00001 2.09858 A67 2.13779 -0.00000 0.00000 0.00002 0.00002 2.13781 A68 2.04630 -0.00000 0.00000 -0.00001 -0.00001 2.04629 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09383 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00001 0.00001 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13374 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00001 -0.00001 2.08118 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 0.00001 0.00001 2.07824 A81 2.08444 -0.00000 0.00000 -0.00001 -0.00001 2.08443 A82 2.05299 -0.00000 0.00000 -0.00001 -0.00001 2.05298 A83 2.14572 0.00000 0.00000 0.00002 0.00002 2.14574 A84 3.13963 0.00000 0.00000 0.00010 0.00010 3.13973 A85 3.14457 -0.00000 0.00000 -0.00006 -0.00006 3.14450 D1 -0.00055 0.00000 0.00000 0.00002 0.00002 -0.00053 D2 3.13027 -0.00000 0.00000 -0.00002 -0.00002 3.13024 D3 0.00785 -0.00000 0.00000 -0.00005 -0.00005 0.00780 D4 -3.10852 -0.00000 0.00000 -0.00004 -0.00004 -3.10856 D5 1.17169 -0.00000 0.00000 0.00009 0.00009 1.17178 D6 -0.94570 -0.00000 0.00000 0.00011 0.00011 -0.94559 D7 -3.04306 0.00000 0.00000 0.00008 0.00008 -3.04297 D8 0.00975 0.00000 0.00000 -0.00004 -0.00004 0.00971 D9 3.06965 0.00000 0.00000 -0.00002 -0.00002 3.06964 D10 -0.01215 -0.00000 0.00000 0.00001 0.00001 -0.01214 D11 3.13150 -0.00000 0.00000 0.00002 0.00002 3.13152 D12 -3.06207 -0.00000 0.00000 -0.00001 -0.00001 -3.06208 D13 0.08158 0.00000 0.00000 -0.00001 -0.00001 0.08158 D14 -1.59786 0.00000 0.00000 0.00011 0.00011 -1.59775 D15 2.54297 0.00000 0.00000 0.00010 0.00010 2.54307 D16 0.49279 -0.00000 0.00000 0.00009 0.00009 0.49288 D17 1.44374 -0.00000 0.00000 0.00013 0.00013 1.44388 D18 -0.69861 0.00000 0.00000 0.00012 0.00012 -0.69849 D19 -2.74879 -0.00000 0.00000 0.00011 0.00011 -2.74868 D20 -0.00461 -0.00000 0.00000 0.00006 0.00006 -0.00455 D21 3.12965 -0.00000 0.00000 -0.00001 -0.00001 3.12964 D22 -0.00233 0.00000 0.00000 -0.00005 -0.00005 -0.00239 D23 -3.13646 -0.00000 0.00000 0.00001 0.00001 -3.13644 D24 0.00853 0.00000 0.00000 0.00002 0.00002 0.00855 D25 -3.13522 -0.00000 0.00000 0.00001 0.00001 -3.13520 D26 -0.00698 0.00000 0.00000 0.00001 0.00001 -0.00697 D27 -3.13765 0.00000 0.00000 0.00006 0.00006 -3.13759 D28 0.01338 -0.00000 0.00000 -0.00005 -0.00005 0.01333 D29 -3.14087 -0.00000 0.00000 -0.00002 -0.00002 -3.14088 D30 0.88566 0.00000 0.00000 0.00013 0.00013 0.88580 D31 3.00945 0.00000 0.00000 0.00013 0.00013 3.00957 D32 -1.15990 -0.00000 0.00000 0.00010 0.00010 -1.15979 D33 3.01983 0.00000 0.00000 0.00015 0.00015 3.01998 D34 -1.13957 -0.00000 0.00000 0.00015 0.00015 -1.13943 D35 0.97427 -0.00000 0.00000 0.00012 0.00012 0.97439 D36 -1.16880 0.00000 0.00000 0.00014 0.00014 -1.16865 D37 0.95499 -0.00000 0.00000 0.00014 0.00014 0.95512 D38 3.06882 -0.00000 0.00000 0.00012 0.00012 3.06894 D39 -1.01890 -0.00000 0.00000 -0.00006 -0.00006 -1.01896 D40 1.10531 -0.00000 0.00000 -0.00003 -0.00003 1.10529 D41 -3.11269 -0.00000 0.00000 -0.00007 -0.00007 -3.11276 D42 -3.13866 -0.00000 0.00000 -0.00005 -0.00005 -3.13871 D43 -1.01444 -0.00000 0.00000 -0.00001 -0.00001 -1.01446 D44 1.05073 0.00000 0.00000 -0.00005 -0.00005 1.05068 D45 1.04332 -0.00000 0.00000 -0.00002 -0.00002 1.04331 D46 -3.11565 -0.00000 0.00000 0.00002 0.00002 -3.11563 D47 -1.05047 0.00000 0.00000 -0.00002 -0.00002 -1.05049 D48 -0.03800 0.00000 0.00000 -0.00006 -0.00006 -0.03806 D49 3.13868 -0.00000 0.00000 -0.00003 -0.00003 3.13866 D50 2.03994 0.00000 0.00000 -0.00006 -0.00006 2.03988 D51 -1.06657 -0.00000 0.00000 -0.00002 -0.00002 -1.06659 D52 -2.13566 -0.00000 0.00000 -0.00010 -0.00010 -2.13575 D53 1.04103 -0.00000 0.00000 -0.00006 -0.00006 1.04097 D54 0.99649 0.00000 0.00000 0.00013 0.00013 0.99662 D55 3.09549 0.00000 0.00000 0.00014 0.00014 3.09563 D56 -1.08990 0.00000 0.00000 0.00013 0.00013 -1.08977 D57 -1.13173 0.00000 0.00000 0.00009 0.00009 -1.13164 D58 0.96728 -0.00000 0.00000 0.00010 0.00010 0.96737 D59 3.06507 -0.00000 0.00000 0.00009 0.00009 3.06516 D60 3.07719 -0.00000 0.00000 0.00012 0.00012 3.07730 D61 -1.10699 -0.00000 0.00000 0.00012 0.00012 -1.10687 D62 0.99080 -0.00000 0.00000 0.00012 0.00012 0.99092 D63 2.36185 0.00000 0.00000 -0.00001 -0.00001 2.36184 D64 -0.79163 -0.00000 0.00000 -0.00005 -0.00005 -0.79169 D65 -1.78412 0.00000 0.00000 0.00004 0.00004 -1.78408 D66 1.34559 -0.00000 0.00000 -0.00001 -0.00001 1.34558 D67 0.30015 0.00000 0.00000 0.00003 0.00003 0.30018 D68 -2.85333 -0.00000 0.00000 -0.00002 -0.00002 -2.85335 D69 -0.01351 0.00000 0.00000 0.00007 0.00007 -0.01344 D70 -3.14139 0.00000 0.00000 0.00003 0.00003 -3.14136 D71 3.10044 0.00000 0.00000 0.00005 0.00005 3.10049 D72 -0.02744 0.00000 0.00000 0.00001 0.00001 -0.02743 D73 2.87460 -0.00000 0.00000 0.00001 0.00001 2.87461 D74 -0.26741 0.00000 0.00000 0.00000 0.00000 -0.26741 D75 -0.28138 0.00000 0.00000 0.00005 0.00005 -0.28133 D76 2.85979 0.00000 0.00000 0.00004 0.00004 2.85984 D77 3.12869 0.00000 0.00000 -0.00002 -0.00002 3.12867 D78 -0.03515 0.00000 0.00000 -0.00001 -0.00001 -0.03516 D79 -0.01249 -0.00000 0.00000 -0.00001 -0.00001 -0.01250 D80 3.10686 -0.00000 0.00000 0.00000 0.00000 3.10686 D81 -3.13190 -0.00000 0.00000 0.00004 0.00004 -3.13186 D82 0.00364 -0.00000 0.00000 0.00000 0.00000 0.00364 D83 0.00929 0.00000 0.00000 0.00003 0.00003 0.00932 D84 -3.13836 -0.00000 0.00000 -0.00001 -0.00001 -3.13837 D85 0.00648 -0.00000 0.00000 -0.00001 -0.00001 0.00646 D86 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00003 -0.00003 -3.11313 D88 0.01812 -0.00000 0.00000 -0.00001 -0.00001 0.01811 D89 3.14127 -0.00000 0.00000 0.00003 0.00003 3.14130 D90 0.00287 0.00000 0.00000 0.00002 0.00002 0.00290 D91 0.00996 -0.00000 0.00000 0.00001 0.00001 0.00997 D92 -3.12843 0.00000 0.00000 0.00000 0.00000 -3.12843 D93 3.13877 0.00000 0.00000 -0.00001 -0.00001 3.13876 D94 -0.00093 0.00000 0.00000 -0.00001 -0.00001 -0.00094 D95 -0.00603 -0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00001 -0.00001 3.13745 D97 -0.00013 -0.00000 0.00000 -0.00002 -0.00002 -0.00016 D98 -3.13561 0.00000 0.00000 0.00001 0.00001 -3.13560 D99 3.13955 -0.00000 0.00000 -0.00002 -0.00002 3.13954 D100 0.00408 0.00000 0.00000 0.00002 0.00002 0.00410 D101 -3.10974 -0.00000 0.00000 -0.00002 -0.00002 -3.10976 D102 0.01954 -0.00000 0.00000 -0.00002 -0.00002 0.01952 D103 -0.00144 -0.00000 0.00000 -0.00005 -0.00005 -0.00149 D104 3.12784 -0.00000 0.00000 -0.00005 -0.00005 3.12779 D105 -0.02519 0.00000 0.00000 0.00001 0.00001 -0.02518 D106 3.10742 0.00000 0.00000 0.00006 0.00006 3.10748 D107 -3.13269 -0.00000 0.00000 0.00005 0.00005 -3.13264 D108 -0.00008 0.00000 0.00000 0.00009 0.00009 0.00002 D109 -3.14120 0.00000 0.00000 0.00002 0.00002 -3.14118 D110 0.00206 0.00000 0.00000 -0.00002 -0.00002 0.00203 D111 0.01284 0.00000 0.00000 0.00002 0.00002 0.01287 D112 -3.12708 -0.00000 0.00000 -0.00002 -0.00002 -3.12710 D113 -3.14100 -0.00000 0.00000 0.00002 0.00002 -3.14098 D114 -0.00160 0.00000 0.00000 -0.00003 -0.00003 -0.00162 D115 -0.00107 0.00000 0.00000 0.00006 0.00006 -0.00101 D116 3.13833 0.00000 0.00000 0.00002 0.00002 3.13834 D117 -0.00046 -0.00000 0.00000 -0.00002 -0.00002 -0.00048 D118 3.14120 0.00000 0.00000 -0.00003 -0.00003 3.14117 D119 -3.13982 -0.00000 0.00000 0.00002 0.00002 -3.13980 D120 0.00184 0.00000 0.00000 0.00001 0.00001 0.00185 D121 3.13380 0.00000 0.00000 -0.00001 -0.00001 3.13379 D122 0.00103 -0.00000 0.00000 -0.00006 -0.00006 0.00098 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00004 -0.00004 -3.14067 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001118 0.000006 NO RMS Displacement 0.000211 0.000004 NO Predicted change in Energy=-4.687713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989511 7.932733 6.655243 2 9 0 -2.048441 10.786241 2.831758 3 9 0 2.369690 9.510157 -0.033264 4 8 0 1.063349 8.401919 4.432529 5 7 0 1.116159 11.122998 5.114896 6 7 0 2.082232 10.827016 6.006961 7 7 0 2.796369 12.409655 4.554479 8 7 0 -0.503938 7.371644 6.474254 9 7 0 3.790197 4.334987 11.992606 10 6 0 3.063946 11.625746 5.630044 11 6 0 1.562369 12.059424 4.254112 12 6 0 -0.124482 10.393547 5.118185 13 6 0 -0.076167 9.167898 4.167975 14 6 0 -1.366457 8.305760 4.350831 15 6 0 -1.345530 7.084271 3.427143 16 6 0 -1.491220 7.859310 5.778652 17 6 0 -2.204401 7.262095 8.025309 18 6 0 -0.879832 7.033815 7.754658 19 6 0 3.001680 4.797638 11.275874 20 6 0 0.115776 6.469239 8.673920 21 6 0 -0.119618 6.404837 10.053634 22 6 0 0.820768 5.856217 10.908886 23 6 0 2.028219 5.364499 10.395452 24 6 0 2.278048 5.434253 9.019503 25 6 0 1.328993 5.981739 8.171524 26 6 0 0.036662 9.654013 2.730906 27 6 0 1.163859 9.344348 1.971504 28 6 0 1.278030 9.822000 0.674996 29 6 0 0.301304 10.612459 0.088973 30 6 0 -0.827831 10.929696 0.836394 31 6 0 -0.939372 10.449590 2.130120 32 1 0 4.008059 11.647572 6.156769 33 1 0 0.959830 12.445751 3.443380 34 1 0 0.944373 8.018635 5.319658 35 1 0 -2.230576 8.930589 4.106804 36 1 0 -2.751790 7.052682 8.932936 37 1 0 -1.038931 6.806018 10.468574 38 1 0 0.634163 5.812496 11.976652 39 1 0 3.214971 5.056663 8.623905 40 1 0 1.517015 6.032173 7.104812 41 1 0 1.949616 8.739970 2.406882 42 1 0 0.429762 10.968609 -0.926805 43 1 0 -1.624499 11.544170 0.431828 44 1 0 -0.941910 11.060863 4.837187 45 1 0 -0.279713 10.058459 6.145535 46 1 0 -0.449849 6.490440 3.621428 47 1 0 -2.227641 6.460033 3.592045 48 1 0 -1.333087 7.398148 2.380317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862835 0.000000 3 F 8.714667 5.418175 0.000000 4 O 4.646102 4.234466 4.783098 0.000000 5 N 5.422821 3.916736 5.538605 2.805831 0.000000 6 N 5.875349 5.210186 6.188785 3.065624 1.347844 7 N 7.611337 5.392164 5.443944 4.368086 2.189215 8 N 2.554535 5.226159 7.428241 2.772453 4.306417 9 N 9.348565 12.634458 13.168970 9.007242 10.026489 10 C 7.164755 5.888267 6.085291 3.978629 2.076538 11 C 6.596561 4.084365 5.052932 3.695699 1.347941 12 C 4.077566 3.013897 5.791260 2.418191 1.439201 13 C 4.024886 2.879996 4.873373 1.398288 2.478046 14 C 2.843196 2.987553 5.884697 2.433080 3.831971 15 C 3.720643 3.814859 5.626917 2.923986 5.021925 16 C 1.737434 4.190657 7.170097 2.938077 4.229735 17 C 1.715586 6.278289 9.535025 4.988533 5.865424 18 C 2.543131 6.299309 8.794509 4.084630 5.260583 19 C 8.189836 11.518255 12.268000 7.973665 9.029010 20 C 3.982421 7.579657 9.494333 4.756316 5.943475 21 C 4.703171 8.664442 10.843670 6.081494 6.941132 22 C 6.076481 9.888250 11.639633 6.962947 7.835595 23 C 6.764806 10.159917 11.227697 6.761164 7.866157 24 C 6.291209 9.254755 9.928443 5.596684 6.996983 25 C 4.975436 7.937469 8.991737 4.461830 5.985050 26 C 5.246042 2.374820 3.619993 2.348903 3.001106 27 C 6.417207 3.624633 2.345339 2.637218 3.612033 28 C 7.585815 4.080049 1.338133 4.022657 4.629418 29 C 7.818331 3.615850 2.346962 4.932918 5.117083 30 C 6.893014 2.343490 3.604933 4.785228 4.703408 31 C 5.569055 1.354867 4.063577 3.674906 3.686132 32 H 7.938167 6.962671 6.750504 4.709414 3.118295 33 H 6.802991 3.489663 4.763661 4.164338 2.137307 34 H 4.155311 4.775587 5.736719 0.973684 3.115848 35 H 2.840113 2.258841 6.215988 3.351944 4.125959 36 H 2.453342 7.187387 10.614211 6.052221 6.790134 37 H 4.428966 8.670770 11.367482 6.587892 7.207121 38 H 6.778187 10.750052 12.685536 7.987685 8.690078 39 H 7.116390 9.699513 9.772138 5.778222 7.315640 40 H 4.911519 7.319333 7.985959 3.600361 5.480597 41 H 6.564692 4.511342 2.593060 2.236737 3.702272 42 H 8.854119 4.505723 2.586276 5.975935 6.082527 43 H 7.323703 2.552224 4.506336 5.753597 5.442400 44 H 4.157306 2.306855 6.090376 3.354817 2.077650 45 H 3.481598 3.826119 6.745186 2.735385 2.035661 46 H 4.211190 4.651127 5.515910 2.569320 5.113064 47 H 3.483170 4.396161 6.601634 3.912538 5.936608 48 H 4.615681 3.492092 4.898623 3.310896 5.229841 6 7 8 9 10 6 N 0.000000 7 N 2.263723 0.000000 8 N 4.341225 6.321322 0.000000 9 N 8.993972 11.023325 7.623194 0.000000 10 C 1.320529 1.357553 5.616037 9.703855 0.000000 11 C 2.204896 1.317437 5.583362 11.158603 2.082306 12 C 2.418141 3.593582 3.333888 9.964363 3.456355 13 C 3.285304 4.348544 2.954393 9.976505 4.247231 14 C 4.581806 5.849149 2.474962 10.037671 5.682179 15 C 5.693254 6.840024 3.174231 10.358640 6.702331 16 C 4.650695 6.370845 1.302461 8.884112 5.912501 17 C 5.929386 7.971935 2.304202 7.761611 7.248050 18 C 5.120218 7.256394 1.376539 6.859522 6.415075 19 C 8.059790 10.156874 6.478458 1.161684 8.860153 20 C 5.474471 7.709988 2.457013 5.391667 6.674312 21 C 6.385873 8.648787 3.727517 4.830170 7.547259 22 C 7.094293 9.339648 4.870044 3.508005 8.135445 23 C 7.007200 9.183748 5.080969 2.591402 7.936312 24 C 6.180263 8.298272 4.239248 3.512025 7.102158 25 C 5.359983 7.520260 2.858706 4.834251 6.428374 26 C 4.036437 4.305225 4.417478 11.320784 4.632190 27 C 4.396205 4.328158 5.191133 11.507121 4.711690 28 C 5.485129 4.904253 6.543015 12.826012 5.567360 29 C 6.183876 5.421809 7.205769 13.902356 6.273947 30 C 5.934119 5.399006 6.674586 13.757814 6.213655 31 C 4.929750 4.865710 5.341802 12.530994 5.446041 32 H 2.098705 2.148556 6.224345 9.358331 1.081325 33 H 3.232961 2.146794 6.088955 12.119602 3.143440 34 H 3.107107 4.826639 1.961962 8.136105 4.195257 35 H 5.080092 6.129803 3.319097 10.934127 6.133196 36 H 6.795196 8.868490 3.346594 7.716543 8.102147 37 H 6.768757 9.004820 4.069489 5.634638 7.967104 38 H 7.929661 10.162987 5.831176 3.484800 8.942995 39 H 6.436495 8.414389 4.879593 3.492828 7.220724 40 H 4.951288 6.986645 2.505202 5.651401 5.987987 41 H 4.163402 4.335406 4.943254 10.708768 4.467461 42 H 7.129363 6.141818 8.281644 14.906665 7.096692 43 H 6.733222 6.106505 7.428091 14.660929 7.000688 44 H 3.250921 3.984206 4.059820 10.900929 4.122450 45 H 2.487703 4.185912 2.716120 9.138410 3.728562 46 H 5.559504 6.815103 2.986312 9.628114 6.538552 47 H 6.593737 7.846334 3.479844 10.549863 7.670654 48 H 6.047651 6.847962 4.177141 11.314906 6.911382 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.324626 1.551595 0.000000 14 C 4.762076 2.547584 1.562552 0.000000 15 C 5.821675 3.911762 2.549827 1.531559 0.000000 16 C 5.411985 2.954073 2.511784 1.501185 2.480223 17 C 7.171112 4.752202 4.800052 3.910649 4.681070 18 C 6.593550 4.336974 4.250233 3.666154 4.352793 19 C 10.203445 8.888432 8.893511 8.907511 9.259023 20 C 7.271691 5.301053 5.255772 4.925335 5.481090 21 C 8.272719 6.345746 6.502105 6.139224 6.773099 22 C 9.127746 7.417080 7.563835 7.334323 7.885267 23 C 9.096982 7.600986 7.594455 7.530755 7.930771 24 C 8.192316 6.751817 6.558945 6.582132 6.864938 25 C 7.234559 5.558734 5.306081 5.221515 5.556780 26 C 3.230161 2.504392 1.521252 2.531934 2.999796 27 C 3.569418 3.558404 2.528494 3.625239 3.677481 28 C 4.230483 4.694213 3.802973 4.775360 4.685354 29 C 4.586107 5.051949 4.343674 5.125010 5.128699 30 C 4.320896 4.372172 3.842963 4.418871 4.665542 31 C 3.655354 3.097695 2.557481 3.116082 3.629408 32 H 3.125880 4.441749 5.175421 6.581378 7.545560 33 H 1.081476 2.862210 3.513210 4.834728 5.836129 34 H 4.224368 2.612135 1.920594 2.522103 3.114210 35 H 4.919119 2.756586 2.168303 1.093920 2.157344 36 H 8.097581 5.711081 5.859859 4.948235 5.682633 37 H 8.543100 6.506400 6.797274 6.307398 7.053593 38 H 9.976136 8.282521 8.528700 8.268736 8.867396 39 H 8.418126 7.205856 6.898489 7.057286 7.205256 40 H 6.667555 5.065844 4.582140 4.589991 4.777690 41 H 3.818507 3.793068 2.718155 3.868310 3.826259 42 H 5.414294 6.097523 5.427275 6.178237 6.098902 43 H 5.003146 5.053308 4.690714 5.090429 5.379631 44 H 2.758353 1.091998 2.186475 2.829730 4.238445 45 H 3.312794 1.091709 2.178365 2.733849 4.167903 46 H 5.955073 4.192897 2.758104 2.160460 1.092075 47 H 6.793798 4.714330 3.506148 2.173501 1.093154 48 H 5.798471 4.234272 2.812043 2.169747 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431617 0.000000 18 C 2.227069 1.371076 0.000000 19 C 7.731716 6.613849 5.697857 0.000000 20 C 3.591283 2.536245 1.468000 4.229995 0.000000 21 C 4.719349 3.032378 2.501765 3.717453 1.401131 22 C 5.973020 4.409439 3.771993 2.451866 2.422371 23 C 6.318653 5.208984 4.268157 1.429721 2.800278 24 C 5.530949 4.941840 3.759074 2.453595 2.421992 25 C 4.147857 3.761059 2.481844 3.719807 1.400698 26 C 3.852810 6.226905 5.739641 10.266070 6.743031 27 C 4.873311 7.233914 6.554395 10.517673 7.367978 28 C 6.129291 8.526872 7.908979 11.857225 8.750693 29 C 6.570040 8.971562 8.541926 12.893832 9.534254 30 C 5.856045 8.186986 7.939960 12.698426 9.067132 31 C 4.508423 6.820094 6.580767 11.450819 7.731614 32 H 6.688495 7.830614 6.908797 8.610437 6.949895 33 H 5.700577 7.607675 7.159645 11.136011 7.986844 34 H 2.483581 4.219915 3.197939 7.076993 3.786591 35 H 2.118811 4.259019 4.327713 9.790472 5.694046 36 H 3.491302 1.080404 2.211995 6.608858 2.937759 37 H 4.827976 2.745153 2.728102 4.583870 2.160451 38 H 6.864540 5.076603 4.648552 2.669487 3.407063 39 H 6.172401 5.881483 4.629485 2.673111 3.406301 40 H 3.761197 4.026036 2.677771 4.596310 2.148627 41 H 4.897321 7.141898 6.286131 9.762573 6.913389 42 H 7.636823 10.040788 9.621093 13.914058 10.607396 43 H 6.494959 8.736900 8.632594 13.583466 9.834407 44 H 3.382017 5.117484 4.973188 9.810024 6.076366 45 H 2.537442 3.880416 3.478202 8.047618 4.408134 46 H 2.758962 4.802923 4.190910 8.565580 5.084098 47 H 2.698433 4.505294 4.412841 9.441958 5.596172 48 H 3.433127 5.713461 5.405712 10.231509 6.524685 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410880 1.401192 0.000000 24 C 2.785725 2.423115 1.400184 0.000000 25 C 2.412431 2.786969 2.411587 1.385465 0.000000 26 C 8.012735 9.050825 9.006192 7.897888 6.689996 27 C 8.695335 9.600081 9.356773 8.136618 7.055116 28 C 10.079150 10.984945 10.720044 9.480673 8.423072 29 C 10.824774 11.830561 11.693879 10.510742 9.371625 30 C 10.292396 11.397945 11.423835 10.334876 9.107047 31 C 8.933873 10.062996 10.147928 9.108732 7.848932 32 H 7.727195 8.141328 7.833466 7.056452 6.583183 33 H 9.019607 9.958668 9.980826 9.054941 8.017174 34 H 5.113408 5.994230 5.829480 4.706014 3.525623 35 H 6.797084 8.064166 8.390555 7.529055 6.155339 36 H 2.933257 4.254301 5.276116 5.284513 4.287127 37 H 1.085476 2.134122 3.389798 3.870904 3.400432 38 H 2.148733 1.084831 2.155061 3.404432 3.871748 39 H 3.870553 3.404795 2.154419 1.084849 2.148797 40 H 3.393081 3.871266 3.396385 2.145396 1.084330 41 H 8.258777 9.048447 8.672786 7.400162 6.420601 42 H 11.903776 12.898566 12.733994 11.531449 10.414273 43 H 11.011656 12.169670 12.280247 11.238733 9.978310 44 H 7.040316 8.189071 8.494971 7.714832 6.486317 45 H 5.352366 6.446658 6.739555 6.015407 4.828273 46 H 6.441246 7.424536 7.300408 6.139720 4.911866 47 H 6.796980 7.949437 8.099314 7.128167 5.818079 48 H 7.831920 8.930461 8.926169 7.808711 6.529239 26 27 28 29 30 26 C 0.000000 27 C 1.393971 0.000000 28 C 2.407484 1.386405 0.000000 29 C 2.822847 2.428174 1.386449 0.000000 30 C 2.442108 2.787226 2.384888 1.390764 0.000000 31 C 1.395181 2.381239 2.725459 2.394177 1.384439 32 H 5.610954 5.559744 6.390274 7.185377 7.225481 33 H 3.025501 3.439003 3.827436 3.879002 3.505785 34 H 3.193750 3.607745 4.993630 5.873800 5.631576 35 H 2.748965 4.031487 4.988210 5.038062 4.081630 36 H 7.280629 8.309366 9.596986 10.010448 9.180786 37 H 8.315015 9.137592 10.506123 11.136486 10.479893 38 H 10.029860 10.623443 12.009085 12.824483 12.346195 39 H 8.121867 8.175925 9.468122 10.592516 10.558509 40 H 5.868579 6.119319 7.467424 8.466343 8.293195 41 H 2.144728 1.082701 2.149708 3.405268 3.869825 42 H 3.906602 3.402546 2.144770 1.084043 2.166085 43 H 3.408506 3.871015 3.383737 2.166646 1.084404 44 H 2.715373 3.948775 4.877167 4.928711 4.004568 45 H 3.453023 4.473968 5.692915 6.109537 5.408000 46 H 3.322337 3.670299 4.771407 5.480284 5.254168 47 H 4.008758 4.737900 5.665839 5.992472 5.434240 48 H 2.662340 3.192109 3.949824 4.272386 3.887263 31 32 33 34 35 31 C 0.000000 32 H 6.490465 0.000000 33 H 3.052257 4.158278 0.000000 34 H 4.430710 4.822459 4.808328 0.000000 35 H 2.807463 7.106681 4.793243 3.518945 0.000000 36 H 7.816786 8.632246 8.543801 5.258370 5.204781 37 H 9.100293 8.216107 9.227946 5.649360 6.812190 38 H 10.996947 8.905185 10.813088 7.019890 8.936652 39 H 9.408054 7.082078 9.301727 4.984671 8.066318 40 H 7.091894 6.215849 7.406113 2.731432 5.606541 41 H 3.368331 5.172329 3.973262 3.164665 4.516644 42 H 3.389499 7.965063 4.643429 6.927155 6.047160 43 H 2.133472 8.031896 4.069527 6.551289 4.550119 44 H 2.775225 5.156328 2.734452 3.611924 2.594646 45 H 4.087994 4.572788 3.812777 2.518203 3.038813 46 H 4.258932 7.273026 6.122469 2.676419 3.059559 47 H 4.439981 8.507193 6.783133 3.933899 2.523615 48 H 3.086893 7.800450 5.644985 3.769821 2.476817 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718787 2.461835 0.000000 39 H 6.299352 4.955676 4.297995 0.000000 40 H 4.754595 4.294949 4.956059 2.478371 0.000000 41 H 8.218244 8.812631 10.093613 7.336161 5.439655 42 H 11.075705 12.220429 13.896996 11.572578 9.489857 43 H 9.680552 11.114371 13.085741 11.516004 9.207602 44 H 6.009687 7.058727 9.000074 8.226136 6.039549 45 H 4.787010 5.462916 7.270853 6.585826 4.512142 46 H 5.816112 6.879681 8.452482 6.364857 4.026478 47 H 5.399174 6.987087 8.883179 7.543944 5.152188 48 H 6.713336 8.115235 9.923408 8.071541 5.684172 41 42 43 44 45 41 H 0.000000 42 H 4.288387 0.000000 43 H 4.953653 2.529257 0.000000 44 H 4.433267 5.925674 4.484050 0.000000 45 H 4.548170 7.165872 6.054935 1.776258 0.000000 46 H 3.506129 6.443147 6.090447 4.754888 4.373880 47 H 4.904305 6.914409 6.016578 4.936712 4.823216 48 H 3.546453 5.176184 4.590319 4.427721 4.729030 46 47 48 46 H 0.000000 47 H 1.778295 0.000000 48 H 1.773246 1.774422 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340566 0.0735328 0.0657690 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4920847596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4546696609 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000036 0.000041 -0.000055 Rot= 1.000000 -0.000001 0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001890 0.000003185 -0.000003472 2 9 0.000000481 -0.000000183 -0.000000602 3 9 -0.000000324 0.000002636 0.000000930 4 8 0.000005499 -0.000006331 -0.000002976 5 7 -0.000002172 0.000001846 0.000002072 6 7 -0.000000761 -0.000009627 0.000001546 7 7 0.000005406 -0.000001622 -0.000002480 8 7 -0.000003663 -0.000001769 -0.000004714 9 7 -0.000008773 0.000001994 -0.000001799 10 6 -0.000001999 0.000007531 0.000007167 11 6 -0.000009187 0.000001617 -0.000004685 12 6 0.000002813 0.000002064 0.000008067 13 6 -0.000008859 0.000003067 0.000001794 14 6 -0.000001252 0.000003338 0.000001747 15 6 -0.000000874 -0.000000431 -0.000001827 16 6 0.000005158 -0.000005149 0.000001341 17 6 -0.000003925 -0.000005496 0.000004175 18 6 0.000005071 0.000006510 -0.000000621 19 6 0.000006111 0.000003549 -0.000007212 20 6 -0.000005730 0.000003132 -0.000000929 21 6 -0.000000279 -0.000000870 0.000003576 22 6 0.000010384 -0.000006219 -0.000004045 23 6 -0.000005961 0.000000365 0.000005699 24 6 0.000002722 -0.000001824 0.000014137 25 6 -0.000000792 -0.000002199 -0.000001517 26 6 0.000010235 -0.000001813 -0.000000858 27 6 -0.000001768 0.000002328 -0.000002275 28 6 -0.000003648 -0.000002411 0.000000749 29 6 0.000005459 0.000001594 0.000001591 30 6 0.000004808 0.000001024 -0.000003363 31 6 -0.000009574 -0.000002965 0.000004655 32 1 0.000000429 -0.000000426 0.000002137 33 1 -0.000002615 0.000002396 -0.000003406 34 1 -0.000000236 0.000002663 -0.000001861 35 1 -0.000001853 -0.000000539 -0.000003034 36 1 -0.000000498 -0.000003407 0.000002606 37 1 -0.000001849 0.000000613 -0.000003020 38 1 -0.000000667 0.000000079 -0.000003682 39 1 -0.000000399 0.000000558 -0.000000514 40 1 0.000000093 0.000001597 -0.000003807 41 1 0.000001683 -0.000001826 0.000000753 42 1 0.000000189 -0.000000540 0.000000815 43 1 -0.000000253 -0.000000100 0.000000327 44 1 0.000002812 0.000000621 0.000000267 45 1 -0.000000957 0.000001164 -0.000002312 46 1 0.000003772 -0.000000845 -0.000000294 47 1 0.000002867 0.000002226 0.000000777 48 1 0.000000986 -0.000001103 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014137 RMS 0.000003814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009949 RMS 0.000002402 Search for a local minimum. Step number 249 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 4.85D-09 DEPred=-4.69D-11 R=-1.04D+02 Trust test=-1.04D+02 RLast= 7.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00187 0.00226 0.00301 0.00371 0.00456 Eigenvalues --- 0.00630 0.00814 0.01006 0.01312 0.01402 Eigenvalues --- 0.01492 0.01644 0.01771 0.01887 0.01922 Eigenvalues --- 0.01973 0.01990 0.02085 0.02120 0.02135 Eigenvalues --- 0.02154 0.02187 0.02213 0.02217 0.02259 Eigenvalues --- 0.02298 0.02342 0.02406 0.02468 0.02608 Eigenvalues --- 0.02830 0.03331 0.03538 0.04169 0.04601 Eigenvalues --- 0.04789 0.04945 0.05049 0.05273 0.05382 Eigenvalues --- 0.05492 0.05505 0.05765 0.06180 0.06375 Eigenvalues --- 0.06877 0.07553 0.08261 0.09014 0.10751 Eigenvalues --- 0.10916 0.11860 0.12599 0.12948 0.13582 Eigenvalues --- 0.13773 0.14344 0.14649 0.14918 0.15131 Eigenvalues --- 0.15457 0.15682 0.15786 0.15908 0.16232 Eigenvalues --- 0.17015 0.17476 0.18031 0.18830 0.18886 Eigenvalues --- 0.19796 0.20644 0.20916 0.21597 0.21968 Eigenvalues --- 0.22117 0.22287 0.22495 0.22876 0.23398 Eigenvalues --- 0.23860 0.24776 0.24954 0.25770 0.26494 Eigenvalues --- 0.26874 0.27580 0.27952 0.28554 0.28816 Eigenvalues --- 0.30040 0.31184 0.32254 0.32462 0.33467 Eigenvalues --- 0.33756 0.34299 0.34565 0.34634 0.34690 Eigenvalues --- 0.34944 0.35090 0.35327 0.35533 0.35739 Eigenvalues --- 0.35920 0.36175 0.36555 0.36784 0.36965 Eigenvalues --- 0.37235 0.37595 0.38607 0.39141 0.41171 Eigenvalues --- 0.42354 0.42832 0.43125 0.44088 0.44912 Eigenvalues --- 0.45386 0.46145 0.46281 0.46723 0.46902 Eigenvalues --- 0.47536 0.48903 0.49721 0.50086 0.50521 Eigenvalues --- 0.51761 0.52184 0.53082 0.55042 0.55900 Eigenvalues --- 0.57663 0.62631 1.23323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.54430798D-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=T Rises=F RFO-DIIS coefs: 0.00044 0.99956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021151 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 3.28327 0.00000 0.00000 -0.00000 0.00000 3.28328 R2 3.24199 0.00000 0.00002 -0.00000 0.00002 3.24201 R3 2.56033 -0.00000 -0.00001 -0.00000 -0.00001 2.56032 R4 2.52870 -0.00000 -0.00000 0.00000 -0.00000 2.52870 R5 2.64238 0.00001 0.00002 -0.00000 0.00002 2.64240 R6 1.84000 -0.00000 -0.00000 0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 0.00000 2.54724 R9 2.71970 -0.00001 -0.00001 0.00000 -0.00001 2.71968 R10 2.49544 0.00000 0.00001 -0.00000 0.00001 2.49545 R11 2.56540 0.00001 0.00000 0.00000 0.00000 2.56541 R12 2.48959 0.00001 0.00002 0.00000 0.00002 2.48961 R13 2.46130 -0.00001 -0.00001 0.00000 -0.00001 2.46128 R14 2.60128 -0.00000 -0.00001 -0.00000 -0.00001 2.60128 R15 2.19527 -0.00001 -0.00001 0.00000 -0.00001 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04369 0.00000 0.00001 -0.00000 0.00001 2.04370 R18 2.93209 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06358 -0.00000 -0.00001 0.00000 -0.00001 2.06357 R20 2.06303 -0.00000 -0.00001 0.00000 -0.00001 2.06302 R21 2.95279 -0.00000 -0.00001 -0.00000 -0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00001 -0.00000 0.00001 2.89423 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00001 0.00000 0.00001 2.06722 R26 2.06372 0.00000 0.00001 -0.00000 0.00001 2.06373 R27 2.06576 -0.00000 -0.00001 -0.00000 -0.00001 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00001 -0.00000 0.00001 2.59096 R30 2.04167 0.00000 0.00001 -0.00000 0.00001 2.04168 R31 2.77412 -0.00000 -0.00001 -0.00000 -0.00001 2.77411 R32 2.70178 -0.00001 -0.00002 0.00000 -0.00002 2.70176 R33 2.64775 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64693 0.00000 0.00001 -0.00000 0.00001 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64787 -0.00001 -0.00002 0.00000 -0.00002 2.64784 R38 2.05003 -0.00000 -0.00001 0.00000 -0.00001 2.05002 R39 2.64596 -0.00001 -0.00002 0.00000 -0.00002 2.64595 R40 2.61815 0.00000 0.00001 -0.00000 0.00001 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04909 0.00000 0.00001 -0.00000 0.00001 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63651 0.00000 0.00001 -0.00000 0.00001 2.63652 R45 2.61993 -0.00000 -0.00001 0.00000 -0.00001 2.61992 R46 2.04601 0.00000 0.00001 0.00000 0.00001 2.04601 R47 2.62001 -0.00000 -0.00001 0.00000 -0.00001 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R50 2.61621 0.00000 0.00001 -0.00000 0.00001 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.56255 0.00000 0.00001 -0.00000 0.00001 1.56256 A2 1.86339 -0.00000 -0.00002 -0.00000 -0.00002 1.86337 A3 1.91552 0.00001 0.00002 0.00000 0.00002 1.91554 A4 2.10024 -0.00000 -0.00002 0.00000 -0.00002 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 0.00000 2.26390 A6 1.78352 -0.00000 -0.00001 0.00000 -0.00001 1.78351 A7 1.78416 0.00000 0.00001 -0.00000 0.00001 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12030 -0.00000 -0.00001 0.00000 -0.00001 2.12029 A11 2.14881 0.00000 0.00001 -0.00000 0.00001 2.14882 A12 1.92746 -0.00001 -0.00002 0.00000 -0.00002 1.92745 A13 2.14415 0.00000 0.00002 0.00000 0.00002 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 0.00000 2.21157 A15 1.95210 0.00000 -0.00001 -0.00000 -0.00001 1.95209 A16 1.91237 -0.00000 -0.00001 -0.00000 -0.00001 1.91235 A17 1.85490 -0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91588 0.00000 0.00002 -0.00000 0.00002 1.91590 A20 1.89999 0.00000 -0.00000 0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 0.00000 1.92009 A22 1.92682 -0.00000 -0.00001 -0.00000 -0.00001 1.92681 A23 1.86851 -0.00000 -0.00003 0.00000 -0.00003 1.86848 A24 1.91608 -0.00000 0.00002 -0.00000 0.00002 1.91610 A25 1.90541 0.00000 0.00002 0.00000 0.00002 1.90543 A26 1.92634 0.00000 -0.00000 0.00000 -0.00000 1.92634 A27 1.93712 -0.00000 -0.00002 -0.00000 -0.00003 1.93710 A28 1.92199 -0.00000 -0.00002 0.00000 -0.00002 1.92198 A29 1.88708 0.00000 0.00003 -0.00000 0.00003 1.88710 A30 1.91514 0.00000 -0.00001 0.00000 -0.00001 1.91513 A31 1.90901 -0.00000 -0.00000 -0.00000 -0.00000 1.90901 A32 1.89272 0.00000 0.00003 0.00000 0.00003 1.89275 A33 1.91515 -0.00000 -0.00001 0.00000 -0.00001 1.91514 A34 1.93203 -0.00000 -0.00002 -0.00000 -0.00002 1.93201 A35 1.92705 0.00000 0.00002 0.00000 0.00002 1.92707 A36 1.90125 0.00000 0.00001 0.00000 0.00001 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00001 0.00000 0.00001 1.89407 A39 1.98236 0.00000 -0.00000 -0.00000 -0.00000 1.98236 A40 2.14002 0.00000 0.00001 -0.00000 0.00001 2.14003 A41 2.16075 -0.00000 -0.00001 0.00000 -0.00001 2.16074 A42 1.92789 -0.00001 -0.00002 0.00000 -0.00002 1.92787 A43 2.11157 0.00001 0.00003 -0.00000 0.00003 2.11160 A44 2.24340 0.00000 -0.00001 0.00000 -0.00001 2.24339 A45 1.98948 0.00000 0.00001 0.00000 0.00001 1.98950 A46 2.08479 -0.00000 -0.00001 -0.00000 -0.00001 2.08478 A47 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09057 -0.00000 -0.00000 0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10878 -0.00000 -0.00001 0.00000 -0.00000 2.10877 A52 2.09638 -0.00000 -0.00002 0.00000 -0.00002 2.09636 A53 2.07782 0.00000 0.00003 -0.00000 0.00003 2.07784 A54 2.09211 0.00000 0.00001 -0.00000 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-0.00159 D115 -0.00101 -0.00000 -0.00006 0.00000 -0.00006 -0.00107 D116 3.13834 -0.00000 -0.00002 0.00000 -0.00002 3.13833 D117 -0.00048 0.00000 0.00002 0.00000 0.00002 -0.00046 D118 3.14117 0.00000 0.00003 0.00000 0.00003 3.14120 D119 -3.13980 -0.00000 -0.00002 0.00000 -0.00002 -3.13982 D120 0.00185 -0.00000 -0.00001 -0.00000 -0.00001 0.00184 D121 3.13379 -0.00000 0.00001 0.00000 0.00001 3.13380 D122 0.00098 0.00000 0.00006 -0.00000 0.00006 0.00103 D123 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D124 -3.14067 0.00000 0.00004 0.00000 0.00004 -3.14062 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001118 0.000006 NO RMS Displacement 0.000212 0.000004 NO Predicted change in Energy=-4.850979D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989595 7.932642 6.655185 2 9 0 -2.048454 10.786330 2.831787 3 9 0 2.369579 9.510059 -0.033308 4 8 0 1.063256 8.401861 4.432468 5 7 0 1.116167 11.122824 5.115054 6 7 0 2.082067 10.826776 6.007284 7 7 0 2.796614 12.409238 4.554804 8 7 0 -0.504011 7.371633 6.474173 9 7 0 3.790346 4.335429 11.992564 10 6 0 3.063922 11.625396 5.630487 11 6 0 1.562611 12.059135 4.254263 12 6 0 -0.124542 10.393503 5.118205 13 6 0 -0.076257 9.167878 4.167953 14 6 0 -1.366550 8.305739 4.350766 15 6 0 -1.345557 7.084258 3.427062 16 6 0 -1.491312 7.859257 5.778578 17 6 0 -2.204459 7.262010 8.025254 18 6 0 -0.879873 7.033824 7.754588 19 6 0 3.001862 4.798020 11.275761 20 6 0 0.115775 6.469316 8.673838 21 6 0 -0.119576 6.404946 10.053561 22 6 0 0.820871 5.856408 10.908799 23 6 0 2.028333 5.364763 10.395357 24 6 0 2.278120 5.434473 9.019407 25 6 0 1.329004 5.981855 8.171423 26 6 0 0.036603 9.654008 2.730893 27 6 0 1.163757 9.344264 1.971466 28 6 0 1.277951 9.821954 0.674977 29 6 0 0.301308 10.612548 0.089009 30 6 0 -0.827808 10.929828 0.836440 31 6 0 -0.939405 10.449650 2.130140 32 1 0 4.007956 11.647139 6.157361 33 1 0 0.960247 12.445475 3.443399 34 1 0 0.944304 8.018626 5.319620 35 1 0 -2.230681 8.930546 4.106714 36 1 0 -2.751821 7.052541 8.932888 37 1 0 -1.038903 6.806105 10.468492 38 1 0 0.634295 5.812719 11.976567 39 1 0 3.215054 5.056930 8.623792 40 1 0 1.516991 6.032274 7.104698 41 1 0 1.949465 8.739792 2.406809 42 1 0 0.429792 10.968735 -0.926752 43 1 0 -1.624430 11.544382 0.431905 44 1 0 -0.941864 11.060918 4.837145 45 1 0 -0.279913 10.058415 6.145529 46 1 0 -0.449801 6.490516 3.621298 47 1 0 -2.227596 6.459944 3.592029 48 1 0 -1.333205 7.398128 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646099 4.234455 4.783068 0.000000 5 N 5.422780 3.916804 5.538743 2.805773 0.000000 6 N 5.875163 5.210242 6.189116 3.065654 1.347844 7 N 7.611290 5.392338 5.444113 4.367902 2.189211 8 N 2.554530 5.226129 7.428169 2.772409 4.306230 9 N 9.348537 12.634300 13.168787 9.007104 10.025972 10 C 7.164601 5.888390 6.085666 3.978579 2.076536 11 C 6.596586 4.084514 5.052944 3.695506 1.347943 12 C 4.077582 3.013877 5.791304 2.418210 1.439193 13 C 4.024882 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884653 2.433078 3.831968 15 C 3.720671 3.814938 5.626802 2.923918 5.021893 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715597 6.278317 9.534986 4.988520 5.865297 18 C 2.543125 6.299274 8.794430 4.084575 5.260346 19 C 8.189819 11.518083 12.267768 7.973488 9.028472 20 C 3.982412 7.579581 9.494216 4.756224 5.943136 21 C 4.703171 8.664358 10.843548 6.081401 6.940770 22 C 6.076482 9.888138 11.639474 6.962825 7.835165 23 C 6.764798 10.159782 11.227509 6.761019 7.865680 24 C 6.291202 9.254634 9.928263 5.596543 6.996532 25 C 4.975424 7.937374 8.991586 4.461707 5.984668 26 C 5.246050 2.374825 3.619987 2.348882 3.001183 27 C 6.417183 3.624638 2.345338 2.637188 3.612158 28 C 7.585799 4.080052 1.338132 4.022623 4.629548 29 C 7.818351 3.615856 2.346953 4.932884 5.117177 30 C 6.893057 2.343497 3.604925 4.785202 4.703489 31 C 5.569080 1.354863 4.063583 3.674889 3.686224 32 H 7.937949 6.962796 6.750983 4.709389 3.118294 33 H 6.803124 3.489859 4.763441 4.164095 2.137322 34 H 4.155321 4.775573 5.736690 0.973682 3.115675 35 H 2.840153 2.258888 6.215947 3.351961 4.126041 36 H 2.453374 7.187443 10.614179 6.052211 6.790022 37 H 4.428949 8.670677 11.367361 6.587798 7.206781 38 H 6.778182 10.749928 12.685370 7.987558 8.689636 39 H 7.116376 9.699374 9.771927 5.778061 7.315165 40 H 4.911494 7.319236 7.985801 3.600226 5.480241 41 H 6.564641 4.511350 2.593063 2.236708 3.702407 42 H 8.854142 4.505729 2.586262 5.975898 6.082620 43 H 7.323767 2.552230 4.506329 5.753573 5.442469 44 H 4.157474 2.306816 6.090331 3.354826 2.077632 45 H 3.481528 3.826027 6.745259 2.735480 2.035654 46 H 4.211265 4.651132 5.515676 2.569159 5.112909 47 H 3.483161 4.396325 6.601537 3.912428 5.936565 48 H 4.615686 3.492190 4.898574 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340945 6.321042 0.000000 9 N 8.993296 11.022438 7.623167 0.000000 10 C 1.320533 1.357555 5.615732 9.702954 0.000000 11 C 2.204910 1.317445 5.583153 11.157944 2.082320 12 C 2.418122 3.593573 3.333818 9.964106 3.456341 13 C 3.285338 4.348501 2.954339 9.976358 4.247249 14 C 4.581772 5.849125 2.474951 10.037629 5.682155 15 C 5.693206 6.839941 3.174219 10.358638 6.702277 16 C 4.650539 6.370735 1.302456 8.884081 5.912351 17 C 5.929086 7.971745 2.304212 7.761580 7.247750 18 C 5.119829 7.256050 1.376535 6.859499 6.414659 19 C 8.059080 10.155985 6.478417 1.161681 8.859234 20 C 5.473963 7.709476 2.456998 5.391650 6.673733 21 C 6.385308 8.648237 3.727505 4.830126 7.546610 22 C 7.093660 9.338971 4.870023 3.507949 8.134683 23 C 7.006544 9.182970 5.080943 2.591387 7.935486 24 C 6.179665 8.297522 4.239229 3.512034 7.101394 25 C 5.359464 7.519645 2.858686 4.834257 6.427740 26 C 4.036589 4.305300 4.417425 11.320619 4.632351 27 C 4.396472 4.328270 5.191059 11.506946 4.711966 28 C 5.485414 4.904430 6.542945 12.825827 5.567690 29 C 6.184091 5.421990 7.205719 13.902166 6.274223 30 C 5.934275 5.399196 6.674550 13.757635 6.213876 31 C 4.929885 4.865884 5.341758 12.530828 5.446231 32 H 2.098706 2.148565 6.224000 9.357246 1.081327 33 H 3.232983 2.146807 6.088803 12.119015 3.143459 34 H 3.106943 4.826331 1.961941 8.135974 4.195021 35 H 5.080123 6.129908 3.319105 10.934098 6.133263 36 H 6.794887 8.868312 3.346603 7.716493 8.101834 37 H 6.768207 9.004332 4.069461 5.634597 7.966494 38 H 7.929007 10.162295 5.831149 3.484724 8.942205 39 H 6.435906 8.413571 4.879566 3.492871 7.219934 40 H 4.950846 6.986062 2.505174 5.651429 5.987429 41 H 4.163714 4.335479 4.943163 10.708592 4.467754 42 H 7.129588 6.142015 8.281595 14.906467 7.096987 43 H 6.733345 6.106710 7.428067 14.660752 7.000891 44 H 3.250878 3.984207 4.059852 10.900735 4.122420 45 H 2.487658 4.185905 2.716067 9.138237 3.728529 46 H 5.559356 6.814830 2.986336 9.628153 6.538354 47 H 6.593624 7.846256 3.479752 10.549795 7.670552 48 H 6.047745 6.848021 4.177154 11.314938 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954075 2.511769 1.501186 2.480221 17 C 7.171024 4.752182 4.800036 3.910668 4.681098 18 C 6.593311 4.336875 4.250169 3.666146 4.352802 19 C 10.202777 8.888157 8.893336 8.907450 9.258996 20 C 7.271317 5.300898 5.255675 4.925311 5.481086 21 C 8.272331 6.345577 6.502004 6.139204 6.773107 22 C 9.127258 7.416873 7.563708 7.334291 7.885265 23 C 9.096403 7.600752 7.594310 7.530713 7.930758 24 C 8.191746 6.751603 6.558812 6.582097 6.864922 25 C 7.234089 5.558558 5.305966 5.221481 5.556755 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569421 3.558453 2.528498 3.625197 3.677369 28 C 4.230519 4.694245 3.802969 4.775324 4.685269 29 C 4.586157 5.051945 4.343663 5.125006 5.128703 30 C 4.320989 4.372155 3.842950 4.418888 4.665596 31 C 3.655465 3.097691 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175450 6.581341 7.545496 33 H 1.081481 2.862226 3.513113 4.834740 5.836064 34 H 4.224097 2.612095 1.920589 2.522133 3.114206 35 H 4.919237 2.756661 2.168321 1.093923 2.157348 36 H 8.097520 5.711079 5.859855 4.948265 5.682667 37 H 8.542765 6.506231 6.797165 6.307362 7.053590 38 H 9.975643 8.282303 8.528566 8.268698 8.867393 39 H 8.417495 7.205627 6.898342 7.057238 7.205223 40 H 6.667092 5.065679 4.582022 4.589945 4.777641 41 H 3.818479 3.793144 2.718168 3.868246 3.826078 42 H 5.414348 6.097515 5.427263 6.178235 6.098911 43 H 5.003261 5.053276 4.690700 5.090460 5.379725 44 H 2.758366 1.091995 2.186480 2.829829 4.238529 45 H 3.312803 1.091704 2.178380 2.733829 4.167885 46 H 5.954826 4.192831 2.758012 2.160460 1.092078 47 H 6.793759 4.714334 3.506117 2.173487 1.093150 48 H 5.798510 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530928 4.941837 3.759071 2.453570 2.421994 25 C 4.147833 3.761054 2.481839 3.719790 1.400701 26 C 3.852796 6.226899 5.739582 10.265873 6.742932 27 C 4.873268 7.233879 6.554316 10.517456 7.367862 28 C 6.129253 8.526844 7.908904 11.856998 8.750578 29 C 6.570030 8.971564 8.541871 12.893609 9.534154 30 C 5.856054 8.187007 7.939919 12.698222 9.067046 31 C 4.508419 6.820101 6.580716 11.450629 7.731523 32 H 6.688309 7.830229 6.908306 8.609337 6.949215 33 H 5.700580 7.607698 7.159495 11.135424 7.986558 34 H 2.483600 4.219909 3.197894 7.076826 3.786503 35 H 2.118834 4.259067 4.327727 9.790430 5.694044 36 H 3.491324 1.080408 2.211997 6.608842 2.937749 37 H 4.827949 2.745138 2.728080 4.583871 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172371 5.881476 4.629477 2.673093 3.406299 40 H 3.761163 4.026024 2.677763 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762347 6.913258 42 H 7.636815 10.040791 9.621040 13.913827 10.607295 43 H 6.494982 8.736939 8.632566 13.583269 9.834332 44 H 3.382134 5.117606 4.973209 9.809824 6.076317 45 H 2.537407 3.880350 3.478099 8.047427 4.408009 46 H 2.758995 4.803005 4.190970 8.565590 5.084141 47 H 2.698368 4.505256 4.412776 9.441873 5.596093 48 H 3.433132 5.713483 5.405731 10.231511 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012631 9.050689 9.006032 7.897740 6.689871 27 C 8.695216 9.599929 9.356594 8.136446 7.054968 28 C 10.079030 10.984788 10.719860 9.480498 8.422925 29 C 10.824664 11.830413 11.693702 10.510579 9.371493 30 C 10.292300 11.397812 11.423676 10.334731 9.106933 31 C 8.933776 10.062867 10.147776 9.108593 7.848819 32 H 7.726414 8.140407 7.832481 7.055556 6.582452 33 H 9.019327 9.958284 9.980331 9.054436 8.016769 34 H 5.113316 5.994109 5.829341 4.705884 3.525508 35 H 6.797088 8.064159 8.390533 7.529035 6.155322 36 H 2.933258 4.254303 5.276105 5.284500 4.287112 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258647 9.048285 8.672597 7.399974 6.420433 42 H 11.903665 12.898414 12.733812 11.531281 10.414141 43 H 11.011569 12.169546 12.280096 11.238598 9.978207 44 H 7.040258 8.188964 8.494820 7.714694 6.486226 45 H 5.352219 6.446497 6.739392 6.015276 4.828167 46 H 6.441302 7.424579 7.300434 6.139737 4.911876 47 H 6.796923 7.949373 8.099236 7.128079 5.817974 48 H 7.831940 8.930476 8.926183 7.808730 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560074 6.390677 7.185716 7.225741 33 H 3.025405 3.438824 3.827265 3.878886 3.505789 34 H 3.193729 3.607716 4.993598 5.873769 5.631551 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280637 8.309341 9.596968 10.010467 9.180830 37 H 8.314908 9.137473 10.506002 11.136375 10.479793 38 H 10.029717 10.623285 12.008921 12.824324 12.346051 39 H 8.121695 8.175726 9.467918 10.592324 10.558338 40 H 5.868448 6.119161 7.467270 8.466209 8.293079 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715343 3.948754 4.877115 4.928622 4.004476 45 H 3.453037 4.474036 5.692960 6.109527 5.407955 46 H 3.322212 3.670067 4.771206 5.480180 5.254123 47 H 4.008765 4.737806 5.665789 5.992548 5.434385 48 H 2.662392 3.192076 3.949805 4.272450 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490676 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430691 4.822228 4.808061 0.000000 35 H 2.807475 7.106731 4.793405 3.518987 0.000000 36 H 7.816814 8.631829 8.543868 5.258362 5.204848 37 H 9.100189 8.215367 9.227732 5.649265 6.812180 38 H 10.996808 8.904224 10.812708 7.019763 8.936639 39 H 9.407894 7.081160 9.301141 4.984526 8.066283 40 H 7.091778 6.215229 7.405689 2.731313 5.606508 41 H 3.368342 5.172687 3.973054 3.164632 4.516601 42 H 3.389503 7.965434 4.643313 6.927122 6.047157 43 H 2.133472 8.032134 4.069597 6.551268 4.550154 44 H 2.775164 5.156291 2.734512 3.611918 2.594815 45 H 4.087951 4.572746 3.812816 2.518248 3.038807 46 H 4.258873 7.272824 6.122207 2.676368 3.059560 47 H 4.440080 8.507058 6.783143 3.933830 2.523646 48 H 3.086974 7.800564 5.644994 3.769890 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299334 4.955672 4.297980 0.000000 40 H 4.754575 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812504 10.093448 7.335943 5.439472 42 H 11.075727 12.220316 13.896833 11.572381 9.489723 43 H 9.680618 11.114279 13.085604 11.515844 9.207499 44 H 6.009837 7.058677 8.999957 8.225967 6.039456 45 H 4.786959 5.462746 7.270675 6.585699 4.512059 46 H 5.816198 6.879731 8.452526 6.364847 4.026454 47 H 5.399144 6.987028 8.883119 7.543841 5.152056 48 H 6.713360 8.115236 9.923418 8.071550 5.684167 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433277 5.925575 4.483947 0.000000 45 H 4.548288 7.165858 6.054860 1.776249 0.000000 46 H 3.505810 6.443049 6.090447 4.754891 4.373843 47 H 4.904110 6.914499 6.016786 4.936840 4.823155 48 H 3.546363 5.176247 4.590448 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5089852224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4715698299 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000037 -0.000042 0.000055 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000839 -0.000000624 2 9 -0.000000081 -0.000000328 -0.000000256 3 9 0.000000741 0.000000855 0.000000432 4 8 0.000000222 0.000000284 0.000000105 5 7 -0.000000705 0.000000148 0.000000183 6 7 -0.000000558 0.000000257 0.000000644 7 7 -0.000000776 0.000000525 0.000000876 8 7 0.000000084 -0.000000261 -0.000000248 9 7 -0.000000229 0.000000283 0.000000318 10 6 -0.000000636 0.000000795 0.000000486 11 6 -0.000000432 0.000000457 0.000000467 12 6 -0.000000373 -0.000000073 0.000000036 13 6 0.000000085 0.000000004 -0.000000042 14 6 0.000000192 -0.000000274 -0.000000311 15 6 0.000000672 -0.000000206 -0.000000393 16 6 0.000000029 -0.000000409 -0.000000456 17 6 -0.000000195 -0.000000711 -0.000000612 18 6 -0.000000087 -0.000000439 -0.000000258 19 6 -0.000000266 0.000000257 0.000000093 20 6 -0.000000107 -0.000000262 -0.000000135 21 6 -0.000000346 -0.000000379 -0.000000228 22 6 -0.000000335 -0.000000305 -0.000000097 23 6 -0.000000110 -0.000000031 0.000000197 24 6 0.000000128 0.000000150 0.000000185 25 6 0.000000059 -0.000000001 -0.000000059 26 6 0.000000242 0.000000064 0.000000044 27 6 0.000000507 0.000000452 0.000000225 28 6 0.000000580 0.000000543 0.000000252 29 6 0.000000536 0.000000348 0.000000083 30 6 0.000000247 0.000000132 -0.000000093 31 6 0.000000142 -0.000000029 -0.000000035 32 1 -0.000000877 0.000000741 0.000000879 33 1 -0.000000532 0.000000272 0.000000416 34 1 0.000000170 0.000000103 0.000000124 35 1 0.000000192 -0.000000522 -0.000000378 36 1 -0.000000292 -0.000000958 -0.000000625 37 1 -0.000000499 -0.000000674 -0.000000371 38 1 -0.000000557 -0.000000401 -0.000000166 39 1 0.000000228 0.000000405 0.000000244 40 1 0.000000282 0.000000158 0.000000000 41 1 0.000000459 0.000000602 0.000000287 42 1 0.000000578 0.000000478 0.000000197 43 1 0.000000191 -0.000000078 -0.000000134 44 1 -0.000000425 -0.000000288 -0.000000008 45 1 -0.000000463 -0.000000163 0.000000024 46 1 0.000000793 -0.000000059 -0.000000288 47 1 0.000000776 -0.000000463 -0.000000604 48 1 0.000000796 -0.000000160 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000958 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000034 Search for a local minimum. Step number 250 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 157 159 160 161 162 163 164 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 222 224 225 226 229 231 234 236 238 240 242 243 244 246 247 249 250 DE= -4.84D-09 DEPred=-4.85D-09 R= 9.99D-01 Trust test= 9.99D-01 RLast= 7.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00094 0.00215 0.00257 0.00340 0.00482 Eigenvalues --- 0.00597 0.00666 0.00959 0.01067 0.01275 Eigenvalues --- 0.01538 0.01576 0.01740 0.01839 0.01848 Eigenvalues --- 0.01985 0.02010 0.02037 0.02100 0.02129 Eigenvalues --- 0.02150 0.02188 0.02205 0.02218 0.02256 Eigenvalues --- 0.02300 0.02308 0.02387 0.02427 0.02587 Eigenvalues --- 0.02821 0.03103 0.03588 0.03915 0.04224 Eigenvalues --- 0.04604 0.04859 0.05001 0.05154 0.05398 Eigenvalues --- 0.05463 0.05567 0.05750 0.06081 0.06549 Eigenvalues --- 0.06981 0.07264 0.08155 0.08800 0.10446 Eigenvalues --- 0.11137 0.11966 0.12495 0.13386 0.13639 Eigenvalues --- 0.13841 0.14384 0.14466 0.14650 0.15035 Eigenvalues --- 0.15498 0.15538 0.15721 0.15866 0.16114 Eigenvalues --- 0.17023 0.17915 0.18074 0.18317 0.19083 Eigenvalues --- 0.19672 0.20737 0.20849 0.21766 0.21974 Eigenvalues --- 0.22118 0.22254 0.22587 0.22868 0.23043 Eigenvalues --- 0.23586 0.24363 0.24817 0.25379 0.25995 Eigenvalues --- 0.26593 0.27534 0.27846 0.28047 0.29472 Eigenvalues --- 0.30247 0.31785 0.32141 0.33005 0.33411 Eigenvalues --- 0.33858 0.34150 0.34416 0.34784 0.34941 Eigenvalues --- 0.35110 0.35237 0.35651 0.35828 0.35896 Eigenvalues --- 0.35940 0.36316 0.36605 0.36823 0.37219 Eigenvalues --- 0.37421 0.37729 0.39060 0.39678 0.41672 Eigenvalues --- 0.42682 0.42999 0.44062 0.44619 0.45295 Eigenvalues --- 0.45332 0.46125 0.46769 0.47290 0.47609 Eigenvalues --- 0.48065 0.48567 0.49290 0.50310 0.51004 Eigenvalues --- 0.51198 0.52722 0.53279 0.55061 0.57284 Eigenvalues --- 0.59182 0.66446 1.24629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.41005241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.99308 0.00692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 -0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 -0.00000 0.00000 0.00000 2.48961 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.012322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932663 6.655191 2 9 0 -2.048456 10.786321 2.831781 3 9 0 2.369583 9.510060 -0.033309 4 8 0 1.063264 8.401871 4.432470 5 7 0 1.116158 11.122838 5.115054 6 7 0 2.082066 10.826789 6.007276 7 7 0 2.796589 12.409276 4.554812 8 7 0 -0.504004 7.371629 6.474173 9 7 0 3.790323 4.335377 11.992564 10 6 0 3.063910 11.625423 5.630483 11 6 0 1.562589 12.059162 4.254271 12 6 0 -0.124546 10.393509 5.118203 13 6 0 -0.076252 9.167883 4.167953 14 6 0 -1.366540 8.305735 4.350766 15 6 0 -1.345538 7.084250 3.427067 16 6 0 -1.491303 7.859258 5.778580 17 6 0 -2.204448 7.262036 8.025262 18 6 0 -0.879866 7.033833 7.754591 19 6 0 3.001848 4.797981 11.275760 20 6 0 0.115778 6.469315 8.673840 21 6 0 -0.119562 6.404970 10.053566 22 6 0 0.820878 5.856415 10.908802 23 6 0 2.028326 5.364738 10.395355 24 6 0 2.278104 5.434430 9.019404 25 6 0 1.328992 5.981821 8.171420 26 6 0 0.036608 9.654011 2.730893 27 6 0 1.163763 9.344270 1.971466 28 6 0 1.277953 9.821952 0.674975 29 6 0 0.301305 10.612536 0.089001 30 6 0 -0.827813 10.929813 0.836432 31 6 0 -0.939404 10.449643 2.130135 32 1 0 4.007947 11.647169 6.157352 33 1 0 0.960217 12.445506 3.443414 34 1 0 0.944322 8.018643 5.319625 35 1 0 -2.230675 8.930535 4.106709 36 1 0 -2.751808 7.052573 8.932899 37 1 0 -1.038879 6.806154 10.468499 38 1 0 0.634307 5.812740 11.976572 39 1 0 3.215028 5.056866 8.623784 40 1 0 1.516972 6.032230 7.104693 41 1 0 1.949476 8.739806 2.406811 42 1 0 0.429784 10.968718 -0.926762 43 1 0 -1.624440 11.544360 0.431893 44 1 0 -0.941869 11.060918 4.837136 45 1 0 -0.279920 10.058425 6.145528 46 1 0 -0.449780 6.490513 3.621306 47 1 0 -2.227575 6.459930 3.592035 48 1 0 -1.333186 7.398116 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862875 0.000000 3 F 8.714636 5.418177 0.000000 4 O 4.646097 4.234455 4.783067 0.000000 5 N 5.422763 3.916804 5.538751 2.805776 0.000000 6 N 5.875150 5.210241 6.189112 3.065648 1.347844 7 N 7.611272 5.392335 5.444139 4.367915 2.189211 8 N 2.554531 5.226133 7.428170 2.772414 4.306239 9 N 9.348537 12.634317 13.168807 9.007122 10.026013 10 C 7.164586 5.888388 6.085671 3.978581 2.076535 11 C 6.596566 4.084513 5.052970 3.695518 1.347943 12 C 4.077565 3.013877 5.791307 2.418211 1.439193 13 C 4.024876 2.879980 4.873376 1.398299 2.478041 14 C 2.843208 2.987580 5.884652 2.433078 3.831971 15 C 3.720683 3.814943 5.626800 2.923917 5.021896 16 C 1.737435 4.190673 7.170052 2.938070 4.229666 17 C 1.715596 6.278309 9.534985 4.988519 5.865282 18 C 2.543125 6.299272 8.794431 4.084577 5.260345 19 C 8.189820 11.518098 12.267783 7.973503 9.028508 20 C 3.982411 7.579585 9.494220 4.756230 5.943147 21 C 4.703171 8.664355 10.843545 6.081399 6.940763 22 C 6.076481 9.888140 11.639475 6.962827 7.835172 23 C 6.764797 10.159792 11.227519 6.761030 7.865708 24 C 6.291200 9.254649 9.928280 5.596562 6.996574 25 C 4.975422 7.937387 8.991600 4.461726 5.984708 26 C 5.246045 2.374825 3.619987 2.348881 3.001184 27 C 6.417180 3.624638 2.345338 2.637187 3.612162 28 C 7.585794 4.080051 1.338132 4.022623 4.629555 29 C 7.818345 3.615856 2.346953 4.932884 5.117186 30 C 6.893049 2.343496 3.604925 4.785201 4.703497 31 C 5.569072 1.354863 4.063582 3.674887 3.686226 32 H 7.937936 6.962794 6.750983 4.709388 3.118293 33 H 6.803101 3.489857 4.763482 4.164113 2.137322 34 H 4.155327 4.775576 5.736689 0.973681 3.115671 35 H 2.840150 2.258891 6.215945 3.351960 4.126044 36 H 2.453375 7.187435 10.614178 6.052209 6.790004 37 H 4.428949 8.670665 11.367352 6.587789 7.206755 38 H 6.778181 10.749926 12.685369 7.987557 8.689635 39 H 7.116373 9.699392 9.771948 5.778084 7.315221 40 H 4.911491 7.319251 7.985820 3.600254 5.480293 41 H 6.564642 4.511350 2.593062 2.236708 3.702410 42 H 8.854136 4.505728 2.586263 5.975899 6.082631 43 H 7.323757 2.552229 4.506329 5.753573 5.442476 44 H 4.157456 2.306813 6.090329 3.354824 2.077630 45 H 3.481508 3.826025 6.745264 2.735485 2.035653 46 H 4.211278 4.651137 5.515675 2.569158 5.112912 47 H 3.483178 4.396331 6.601535 3.912427 5.936568 48 H 4.615695 3.492197 4.898571 3.310916 5.229921 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321056 0.000000 9 N 8.993344 11.022500 7.623169 0.000000 10 C 1.320534 1.357554 5.615745 9.703016 0.000000 11 C 2.204909 1.317445 5.583165 11.157994 2.082319 12 C 2.418122 3.593572 3.333827 9.964135 3.456341 13 C 3.285333 4.348506 2.954345 9.976375 4.247248 14 C 4.581771 5.849132 2.474951 10.037632 5.682157 15 C 5.693202 6.839951 3.174213 10.358625 6.702278 16 C 4.650538 6.370738 1.302456 8.884082 5.912352 17 C 5.929075 7.971730 2.304213 7.761578 7.247739 18 C 5.119831 7.256053 1.376535 6.859500 6.414664 19 C 8.059123 10.156038 6.478419 1.161681 8.859288 20 C 5.473978 7.709493 2.456997 5.391651 6.673752 21 C 6.385304 8.648233 3.727503 4.830127 7.546608 22 C 7.093671 9.338983 4.870022 3.507948 8.134697 23 C 7.006578 9.183011 5.080943 2.591388 7.935530 24 C 6.179715 8.297583 4.239229 3.512037 7.101456 25 C 5.359510 7.519699 2.858686 4.834260 6.427795 26 C 4.036582 4.305307 4.417429 11.320636 4.632348 27 C 4.396465 4.328286 5.191063 11.506964 4.711966 28 C 5.485410 4.904451 6.542947 12.825846 5.567693 29 C 6.184092 5.422010 7.205721 13.902186 6.274229 30 C 5.934276 5.399208 6.674552 13.757654 6.213880 31 C 4.929882 4.865888 5.341761 12.530845 5.446230 32 H 2.098706 2.148565 6.224012 9.357316 1.081328 33 H 3.232983 2.146807 6.088815 12.119062 3.143459 34 H 3.106929 4.826334 1.961952 8.135987 4.195016 35 H 5.080124 6.129912 3.319106 10.934102 6.133265 36 H 6.794874 8.868293 3.346603 7.716488 8.101820 37 H 6.768184 9.004304 4.069458 5.634598 7.966470 38 H 7.929009 10.162297 5.831147 3.484723 8.942209 39 H 6.435972 8.413654 4.879565 3.492877 7.220017 40 H 4.950904 6.986132 2.505173 5.651435 5.987498 41 H 4.163703 4.335496 4.943168 10.708612 4.467752 42 H 7.129590 6.142038 8.281597 14.906489 7.096995 43 H 6.733349 6.106721 7.428069 14.660771 7.000895 44 H 3.250881 3.984199 4.059861 10.900766 4.122418 45 H 2.487664 4.185903 2.716080 9.138270 3.728532 46 H 5.559350 6.814844 2.986329 9.628138 6.538356 47 H 6.593622 7.846266 3.479743 10.549773 7.670554 48 H 6.047741 6.848033 4.177149 11.314927 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523331 0.000000 13 C 3.324566 1.551602 0.000000 14 C 4.762072 2.547609 1.562551 0.000000 15 C 5.821616 3.911772 2.549809 1.531563 0.000000 16 C 5.411928 2.954074 2.511770 1.501187 2.480222 17 C 7.171008 4.752169 4.800032 3.910667 4.681104 18 C 6.593312 4.336874 4.250170 3.666144 4.352799 19 C 10.202820 8.888182 8.893350 8.907452 9.258984 20 C 7.271330 5.300906 5.255679 4.925310 5.481078 21 C 8.272324 6.345571 6.502000 6.139201 6.773104 22 C 9.127266 7.416878 7.563710 7.334289 7.885258 23 C 9.096436 7.600772 7.594320 7.530713 7.930746 24 C 8.191796 6.751634 6.558829 6.582097 6.864905 25 C 7.234134 5.558588 5.305982 5.221481 5.556739 26 C 3.230178 2.504412 1.521249 2.531928 2.999776 27 C 3.569439 3.558454 2.528498 3.625198 3.677371 28 C 4.230542 4.694248 3.802969 4.775322 4.685268 29 C 4.586179 5.051949 4.343664 5.125005 5.128701 30 C 4.321003 4.372158 3.842951 4.418886 4.665596 31 C 3.655471 3.097692 2.557468 3.116086 3.629442 32 H 3.125897 4.441733 5.175447 6.581341 7.545495 33 H 1.081482 2.862223 3.513123 4.834749 5.836081 34 H 4.224101 2.612095 1.920592 2.522141 3.114213 35 H 4.919241 2.756663 2.168323 1.093923 2.157348 36 H 8.097500 5.711065 5.859851 4.948265 5.682674 37 H 8.542737 6.506212 6.797154 6.307358 7.053591 38 H 9.975641 8.282302 8.528564 8.268696 8.867387 39 H 8.417562 7.205665 6.898363 7.057237 7.205201 40 H 6.667150 5.065716 4.582044 4.589944 4.777619 41 H 3.818496 3.793145 2.718169 3.868248 3.826082 42 H 5.414371 6.097520 5.427264 6.178233 6.098908 43 H 5.003273 5.053280 4.690701 5.090459 5.379724 44 H 2.758356 1.091994 2.186477 2.829830 4.238530 45 H 3.312799 1.091704 2.178382 2.733832 4.167888 46 H 5.954840 4.192834 2.758016 2.160460 1.092079 47 H 6.793769 4.714336 3.506121 2.173487 1.093151 48 H 5.798523 4.234343 2.812098 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227061 1.371079 0.000000 19 C 7.731676 6.613837 5.697839 0.000000 20 C 3.591265 2.536239 1.467994 4.229982 0.000000 21 C 4.719336 3.032381 2.501763 3.717442 1.401131 22 C 5.973000 4.409441 3.771987 2.451851 2.422368 23 C 6.318626 5.208979 4.268149 1.429711 2.800276 24 C 5.530927 4.941835 3.759071 2.453573 2.421994 25 C 4.147833 3.761052 2.481840 3.719792 1.400702 26 C 3.852797 6.226895 5.739582 10.265887 6.742935 27 C 4.873269 7.233878 6.554317 10.517471 7.367866 28 C 6.129253 8.526841 7.908904 11.857013 8.750581 29 C 6.570030 8.971560 8.541871 12.893625 9.534157 30 C 5.856053 8.187001 7.939918 12.698238 9.067048 31 C 4.508419 6.820095 6.580715 11.450643 7.731526 32 H 6.688310 7.830219 6.908311 8.609397 6.949235 33 H 5.700581 7.607680 7.159494 11.135464 7.986570 34 H 2.483609 4.219914 3.197901 7.076837 3.786510 35 H 2.118834 4.259064 4.327725 9.790434 5.694043 36 H 3.491324 1.080408 2.211996 6.608839 2.937746 37 H 4.827945 2.745139 2.728079 4.583874 2.160438 38 H 6.864514 5.076597 4.648538 2.669481 3.407051 39 H 6.172369 5.881473 4.629476 2.673097 3.406298 40 H 3.761160 4.026020 2.677762 4.596306 2.148630 41 H 4.897259 7.141840 6.286038 9.762363 6.913264 42 H 7.636814 10.040787 9.621039 13.913844 10.607299 43 H 6.494980 8.736931 8.632564 13.583285 9.834334 44 H 3.382133 5.117593 4.973209 9.809851 6.076326 45 H 2.537408 3.880336 3.478100 8.047457 4.408021 46 H 2.758997 4.803013 4.190969 8.565575 5.084133 47 H 2.698369 4.505265 4.412772 9.441853 5.596082 48 H 3.433133 5.713488 5.405729 10.231500 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401180 0.000000 24 C 2.785721 2.423098 1.400175 0.000000 25 C 2.412434 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050691 9.006042 7.897755 6.689886 27 C 8.695214 9.599931 9.356605 8.136463 7.054983 28 C 10.079027 10.984790 10.719870 9.480514 8.422939 29 C 10.824661 11.830415 11.693713 10.510595 9.371508 30 C 10.292297 11.397814 11.423686 10.334746 9.106947 31 C 8.933772 10.062868 10.147785 9.108608 7.848833 32 H 7.726413 8.140424 7.832529 7.055624 6.582510 33 H 9.019319 9.958290 9.980362 9.054484 8.016811 34 H 5.113314 5.994110 5.829349 4.705900 3.525528 35 H 6.797086 8.064158 8.390534 7.529037 6.155324 36 H 2.933258 4.254300 5.276102 5.284495 4.287107 37 H 1.085477 2.134142 3.389804 3.870901 3.400427 38 H 2.148722 1.084827 2.155050 3.404413 3.871738 39 H 3.870549 3.404782 2.154417 1.084849 2.148792 40 H 3.393086 3.871266 3.396393 2.145415 1.084336 41 H 8.258646 9.048288 8.672608 7.399992 6.420451 42 H 11.903662 12.898417 12.733824 11.531298 10.414155 43 H 11.011566 12.169548 12.280106 11.238613 9.978220 44 H 7.040255 8.188971 8.494842 7.714724 6.486254 45 H 5.352216 6.446505 6.739416 6.015312 4.828202 46 H 6.441299 7.424570 7.300419 6.139717 4.911856 47 H 6.796920 7.949363 8.099217 7.128052 5.817949 48 H 7.831937 8.930469 8.926172 7.808716 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381247 2.725465 2.394184 1.384443 32 H 5.611135 5.560069 6.390676 7.185718 7.225743 33 H 3.025423 3.438855 3.827303 3.878921 3.505813 34 H 3.193729 3.607715 4.993597 5.873770 5.631553 35 H 2.748974 4.031457 4.988176 5.038058 4.081648 36 H 7.280633 8.309339 9.596966 10.010462 9.180823 37 H 8.314897 9.137463 10.505992 11.136364 10.479782 38 H 10.029715 10.623284 12.008920 12.824323 12.346049 39 H 8.121715 8.175748 9.467939 10.592345 10.558358 40 H 5.868467 6.119182 7.467289 8.466226 8.293095 41 H 2.144729 1.082704 2.149707 3.405265 3.869826 42 H 3.906595 3.402540 2.144766 1.084042 2.166084 43 H 3.408504 3.871015 3.383735 2.166647 1.084405 44 H 2.715339 3.948751 4.877113 4.928622 4.004476 45 H 3.453038 4.474039 5.692964 6.109531 5.407957 46 H 3.322217 3.670070 4.771207 5.480180 5.254123 47 H 4.008770 4.737809 5.665789 5.992546 5.434384 48 H 2.662397 3.192078 3.949803 4.272448 3.887366 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052332 4.158300 0.000000 34 H 4.430692 4.822219 4.808070 0.000000 35 H 2.807475 7.106732 4.793409 3.518993 0.000000 36 H 7.816808 8.631816 8.543845 5.258366 5.204846 37 H 9.100177 8.215343 9.227703 5.649258 6.812176 38 H 10.996806 8.904231 10.812705 7.019762 8.936638 39 H 9.407913 7.081250 9.301205 4.984545 8.066285 40 H 7.091795 6.215300 7.405744 2.731342 5.606508 41 H 3.368341 5.172680 3.973084 3.164632 4.516602 42 H 3.389504 7.965439 4.643350 6.927124 6.047154 43 H 2.133472 8.032137 4.069615 6.551270 4.550152 44 H 2.775161 5.156291 2.734497 3.611918 2.594817 45 H 4.087951 4.572750 3.812809 2.518252 3.038809 46 H 4.258877 7.272823 6.122228 2.676375 3.059560 47 H 4.440084 8.507058 6.783157 3.933838 2.523645 48 H 3.086978 7.800562 5.645015 3.769895 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718782 2.461849 0.000000 39 H 6.299328 4.955674 4.297983 0.000000 40 H 4.754568 4.294941 4.956055 2.478380 0.000000 41 H 8.218190 8.812495 10.093448 7.335967 5.439496 42 H 11.075723 12.220306 13.896832 11.572402 9.489740 43 H 9.680610 11.114267 13.085603 11.515863 9.207514 44 H 6.009824 7.058660 8.999958 8.226004 6.039489 45 H 4.786942 5.462725 7.270676 6.585743 4.512102 46 H 5.816207 6.879732 8.452519 6.364821 4.026428 47 H 5.399155 6.987033 8.883112 7.543806 5.152022 48 H 6.713367 8.115235 9.923413 8.071530 5.684149 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433274 5.925576 4.483947 0.000000 45 H 4.548292 7.165863 6.054862 1.776248 0.000000 46 H 3.505815 6.443048 6.090447 4.754892 4.373847 47 H 4.904115 6.914495 6.016784 4.936842 4.823158 48 H 3.546366 5.176243 4.590447 4.427822 4.729063 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5077984427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4703830918 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000012 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000000638 -0.000000735 2 9 0.000000083 -0.000000432 -0.000000170 3 9 0.000000619 0.000000877 0.000000558 4 8 0.000001085 0.000000338 0.000000146 5 7 -0.000000592 -0.000000020 -0.000000201 6 7 -0.000000483 0.000000534 0.000000503 7 7 -0.000000754 0.000000360 -0.000000117 8 7 -0.000000156 0.000000018 -0.000000267 9 7 0.000000557 -0.000000056 0.000000910 10 6 -0.000000463 0.000000314 0.000001740 11 6 -0.000000704 0.000001185 0.000000410 12 6 -0.000000452 -0.000000032 -0.000000078 13 6 -0.000000554 -0.000001158 0.000000102 14 6 0.000000514 0.000000216 0.000000119 15 6 0.000000597 -0.000000374 -0.000000300 16 6 -0.000000000 -0.000000107 -0.000001439 17 6 -0.000000474 -0.000001087 -0.000000388 18 6 0.000000414 -0.000000861 0.000000191 19 6 -0.000001725 0.000000957 -0.000001146 20 6 0.000000193 0.000000000 0.000000445 21 6 -0.000000387 -0.000001417 -0.000000951 22 6 -0.000000390 0.000000152 0.000000204 23 6 -0.000000152 -0.000000130 0.000000763 24 6 0.000000453 -0.000000198 -0.000000217 25 6 -0.000000305 0.000000978 0.000000082 26 6 -0.000000369 0.000000179 0.000000080 27 6 0.000000947 0.000000345 0.000000051 28 6 0.000000475 0.000000848 -0.000000237 29 6 0.000000455 0.000000351 0.000000277 30 6 0.000000585 0.000000166 -0.000000203 31 6 -0.000000374 0.000000115 -0.000000256 32 1 -0.000000947 0.000000847 0.000000745 33 1 -0.000000370 0.000000163 0.000000629 34 1 -0.000000256 0.000000102 0.000000021 35 1 0.000000002 -0.000000367 -0.000000504 36 1 -0.000000314 -0.000000858 -0.000000701 37 1 -0.000000108 -0.000000674 -0.000000351 38 1 -0.000000256 -0.000000444 -0.000000427 39 1 0.000000105 0.000000393 0.000000503 40 1 0.000000268 -0.000000239 0.000000361 41 1 0.000000518 0.000000446 0.000000359 42 1 0.000000635 0.000000310 0.000000452 43 1 0.000000378 -0.000000250 0.000000044 44 1 -0.000000683 -0.000000037 0.000000093 45 1 -0.000000560 -0.000000557 0.000000262 46 1 0.000000685 0.000000043 -0.000000244 47 1 0.000001203 -0.000000123 -0.000000731 48 1 0.000000745 -0.000000178 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001740 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001142 RMS 0.000000216 Search for a local minimum. Step number 251 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= 1.18D-10 DEPred=-5.01D-12 R=-2.35D+01 Trust test=-2.35D+01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00185 0.00271 0.00337 0.00399 0.00541 Eigenvalues --- 0.00661 0.00840 0.01056 0.01367 0.01490 Eigenvalues --- 0.01512 0.01578 0.01794 0.01854 0.01958 Eigenvalues --- 0.01987 0.02011 0.02061 0.02106 0.02150 Eigenvalues --- 0.02187 0.02195 0.02215 0.02246 0.02266 Eigenvalues --- 0.02329 0.02369 0.02486 0.02541 0.02673 Eigenvalues --- 0.02869 0.03223 0.03800 0.03920 0.04201 Eigenvalues --- 0.04634 0.04920 0.05065 0.05179 0.05396 Eigenvalues --- 0.05478 0.05502 0.05687 0.06180 0.06520 Eigenvalues --- 0.07019 0.07672 0.08142 0.08891 0.10128 Eigenvalues --- 0.10880 0.11873 0.12547 0.13683 0.13737 Eigenvalues --- 0.13866 0.14397 0.14594 0.14763 0.15030 Eigenvalues --- 0.15512 0.15653 0.15757 0.15860 0.16043 Eigenvalues --- 0.16930 0.17959 0.18415 0.18562 0.18671 Eigenvalues --- 0.19991 0.20704 0.20959 0.21761 0.21920 Eigenvalues --- 0.22283 0.22427 0.22511 0.22940 0.23463 Eigenvalues --- 0.23613 0.24578 0.24858 0.25452 0.26977 Eigenvalues --- 0.27025 0.27564 0.28164 0.28878 0.29499 Eigenvalues --- 0.30327 0.31610 0.31800 0.32941 0.33509 Eigenvalues --- 0.33731 0.34129 0.34725 0.34861 0.34971 Eigenvalues --- 0.35211 0.35257 0.35580 0.35819 0.35856 Eigenvalues --- 0.35992 0.36331 0.36511 0.36920 0.37016 Eigenvalues --- 0.37373 0.38212 0.38939 0.40028 0.41092 Eigenvalues --- 0.42464 0.42965 0.43381 0.44377 0.44815 Eigenvalues --- 0.45865 0.45952 0.46518 0.46862 0.47251 Eigenvalues --- 0.47764 0.48607 0.48897 0.49580 0.49827 Eigenvalues --- 0.50980 0.52744 0.52958 0.54406 0.55942 Eigenvalues --- 0.56954 0.63829 1.24527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.25404466D-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= 1.84568725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 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2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10743 -0.00000 0.00000 -0.00001 -0.00001 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.018146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932649 6.655187 2 9 0 -2.048454 10.786327 2.831786 3 9 0 2.369581 9.510061 -0.033309 4 8 0 1.063260 8.401862 4.432469 5 7 0 1.116164 11.122828 5.115051 6 7 0 2.082068 10.826781 6.007279 7 7 0 2.796604 12.409253 4.554805 8 7 0 -0.504009 7.371632 6.474173 9 7 0 3.790339 4.335412 11.992563 10 6 0 3.063918 11.625407 5.630483 11 6 0 1.562602 12.059145 4.254265 12 6 0 -0.124543 10.393503 5.118205 13 6 0 -0.076255 9.167878 4.167952 14 6 0 -1.366547 8.305737 4.350766 15 6 0 -1.345552 7.084255 3.427064 16 6 0 -1.491309 7.859257 5.778578 17 6 0 -2.204456 7.262018 8.025256 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001857 4.798007 11.275761 20 6 0 0.115776 6.469316 8.673840 21 6 0 -0.119571 6.404954 10.053563 22 6 0 0.820874 5.856412 10.908801 23 6 0 2.028330 5.364755 10.395358 24 6 0 2.278114 5.434458 9.019407 25 6 0 1.329000 5.981844 8.171423 26 6 0 0.036605 9.654008 2.730893 27 6 0 1.163759 9.344266 1.971465 28 6 0 1.277953 9.821955 0.674976 29 6 0 0.301308 10.612547 0.089007 30 6 0 -0.827808 10.929825 0.836439 31 6 0 -0.939404 10.449648 2.130139 32 1 0 4.007953 11.647151 6.157355 33 1 0 0.960234 12.445487 3.443404 34 1 0 0.944308 8.018626 5.319619 35 1 0 -2.230678 8.930543 4.106712 36 1 0 -2.751818 7.052552 8.932892 37 1 0 -1.038895 6.806122 10.468494 38 1 0 0.634299 5.812728 11.976570 39 1 0 3.215045 5.056906 8.623791 40 1 0 1.516985 6.032257 7.104697 41 1 0 1.949469 8.739795 2.406809 42 1 0 0.429791 10.968732 -0.926754 43 1 0 -1.624431 11.544378 0.431903 44 1 0 -0.941867 11.060915 4.837145 45 1 0 -0.279911 10.058414 6.145528 46 1 0 -0.449796 6.490513 3.621302 47 1 0 -2.227592 6.459940 3.592029 48 1 0 -1.333197 7.398124 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646099 4.234456 4.783069 0.000000 5 N 5.422775 3.916802 5.538744 2.805775 0.000000 6 N 5.875160 5.210240 6.189113 3.065653 1.347844 7 N 7.611284 5.392334 5.444121 4.367909 2.189211 8 N 2.554530 5.226130 7.428170 2.772411 4.306233 9 N 9.348537 12.634304 13.168794 9.007109 10.025986 10 C 7.164597 5.888387 6.085666 3.978581 2.076536 11 C 6.596579 4.084511 5.052953 3.695513 1.347943 12 C 4.077576 3.013877 5.791305 2.418210 1.439193 13 C 4.024880 2.879980 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720675 3.814940 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170053 2.938070 4.229667 17 C 1.715597 6.278314 9.534987 4.988520 5.865293 18 C 2.543125 6.299273 8.794431 4.084576 5.260347 19 C 8.189819 11.518087 12.267774 7.973493 9.028485 20 C 3.982412 7.579582 9.494219 4.756226 5.943141 21 C 4.703172 8.664356 10.843548 6.081400 6.940769 22 C 6.076482 9.888137 11.639476 6.962826 7.835168 23 C 6.764798 10.159784 11.227515 6.761023 7.865690 24 C 6.291202 9.254639 9.928271 5.596550 6.996548 25 C 4.975424 7.937378 8.991593 4.461713 5.984682 26 C 5.246048 2.374825 3.619987 2.348883 3.001182 27 C 6.417183 3.624639 2.345338 2.637188 3.612157 28 C 7.585798 4.080052 1.338132 4.022624 4.629548 29 C 7.818349 3.615856 2.346953 4.932885 5.117177 30 C 6.893055 2.343497 3.604925 4.785202 4.703488 31 C 5.569077 1.354863 4.063583 3.674889 3.686222 32 H 7.937946 6.962793 6.750980 4.709390 3.118294 33 H 6.803115 3.489855 4.763457 4.164105 2.137322 34 H 4.155321 4.775573 5.736690 0.973682 3.115678 35 H 2.840152 2.258889 6.215947 3.351961 4.126041 36 H 2.453374 7.187439 10.614180 6.052211 6.790017 37 H 4.428949 8.670672 11.367359 6.587795 7.206773 38 H 6.778183 10.749926 12.685371 7.987558 8.689637 39 H 7.116376 9.699381 9.771938 5.778070 7.315187 40 H 4.911494 7.319242 7.985810 3.600236 5.480261 41 H 6.564641 4.511350 2.593063 2.236708 3.702408 42 H 8.854141 4.505729 2.586262 5.975899 6.082620 43 H 7.323764 2.552230 4.506329 5.753574 5.442467 44 H 4.157463 2.306816 6.090333 3.354826 2.077632 45 H 3.481523 3.826028 6.745259 2.735479 2.035653 46 H 4.211267 4.651135 5.515681 2.569160 5.112911 47 H 3.483167 4.396326 6.601538 3.912429 5.936566 48 H 4.615690 3.492193 4.898573 3.310916 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340949 6.321048 0.000000 9 N 8.993313 11.022461 7.623168 0.000000 10 C 1.320533 1.357555 5.615739 9.702977 0.000000 11 C 2.204910 1.317445 5.583159 11.157963 2.082320 12 C 2.418122 3.593573 3.333819 9.964114 3.456341 13 C 3.285337 4.348504 2.954341 9.976362 4.247250 14 C 4.581772 5.849128 2.474951 10.037630 5.682156 15 C 5.693205 6.839946 3.174217 10.358634 6.702279 16 C 4.650541 6.370737 1.302456 8.884081 5.912353 17 C 5.929085 7.971742 2.304212 7.761579 7.247749 18 C 5.119832 7.256052 1.376535 6.859499 6.414663 19 C 8.059096 10.156005 6.478417 1.161681 8.859255 20 C 5.473970 7.709483 2.456998 5.391649 6.673741 21 C 6.385309 8.648238 3.727504 4.830127 7.546613 22 C 7.093665 9.338977 4.870024 3.507949 8.134690 23 C 7.006557 9.182987 5.080944 2.591387 7.935504 24 C 6.179684 8.297546 4.239230 3.512033 7.101418 25 C 5.359481 7.519665 2.858687 4.834257 6.427761 26 C 4.036586 4.305302 4.417426 11.320624 4.632350 27 C 4.396468 4.328275 5.191061 11.506952 4.711965 28 C 5.485410 4.904435 6.542947 12.825834 5.567689 29 C 6.184088 5.421993 7.205720 13.902172 6.274221 30 C 5.934272 5.399196 6.674551 13.757640 6.213873 31 C 4.929882 4.865883 5.341759 12.530832 5.446228 32 H 2.098705 2.148565 6.224006 9.357272 1.081327 33 H 3.232983 2.146807 6.088808 12.119032 3.143459 34 H 3.106944 4.826338 1.961943 8.135978 4.195027 35 H 5.080123 6.129909 3.319105 10.934099 6.133263 36 H 6.794885 8.868307 3.346603 7.716492 8.101832 37 H 6.768201 9.004324 4.069460 5.634597 7.966488 38 H 7.929009 10.162297 5.831149 3.484724 8.942208 39 H 6.435932 8.413604 4.879567 3.492870 7.219967 40 H 4.950869 6.986090 2.505175 5.651429 5.987456 41 H 4.163710 4.335487 4.943165 10.708599 4.467754 42 H 7.129585 6.142018 8.281596 14.906474 7.096985 43 H 6.733343 6.106708 7.428067 14.660757 7.000887 44 H 3.250879 3.984206 4.059851 10.900741 4.122420 45 H 2.487658 4.185903 2.716069 9.138244 3.728529 46 H 5.559356 6.814839 2.986332 9.628147 6.538358 47 H 6.593625 7.846260 3.479752 10.549791 7.670555 48 H 6.047742 6.848024 4.177152 11.314933 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324565 1.551602 0.000000 14 C 4.762068 2.547607 1.562549 0.000000 15 C 5.821611 3.911770 2.549807 1.531563 0.000000 16 C 5.411929 2.954074 2.511769 1.501186 2.480221 17 C 7.171020 4.752177 4.800035 3.910668 4.681100 18 C 6.593313 4.336874 4.250169 3.666146 4.352801 19 C 10.202793 8.888163 8.893339 8.907451 9.258993 20 C 7.271323 5.300900 5.255676 4.925311 5.481085 21 C 8.272330 6.345574 6.502002 6.139203 6.773106 22 C 9.127262 7.416873 7.563708 7.334291 7.885264 23 C 9.096416 7.600757 7.594313 7.530714 7.930755 24 C 8.191766 6.751613 6.558818 6.582098 6.864918 25 C 7.234106 5.558567 5.305971 5.221482 5.556751 26 C 3.230173 2.504412 1.521249 2.531927 2.999773 27 C 3.569428 3.558453 2.528498 3.625198 3.677371 28 C 4.230526 4.694245 3.802969 4.775324 4.685271 29 C 4.586162 5.051946 4.343664 5.125007 5.128704 30 C 4.320990 4.372155 3.842951 4.418888 4.665598 31 C 3.655465 3.097691 2.557469 3.116086 3.629441 32 H 3.125897 4.441732 5.175449 6.581342 7.545497 33 H 1.081481 2.862226 3.513119 4.834743 5.836071 34 H 4.224105 2.612096 1.920589 2.522133 3.114205 35 H 4.919238 2.756661 2.168321 1.093923 2.157348 36 H 8.097515 5.711074 5.859854 4.948265 5.682669 37 H 8.542757 6.506224 6.797161 6.307361 7.053591 38 H 9.975644 8.282301 8.528565 8.268698 8.867392 39 H 8.417522 7.205640 6.898351 7.057239 7.205218 40 H 6.667116 5.065692 4.582030 4.589946 4.777636 41 H 3.818488 3.793144 2.718168 3.868247 3.826080 42 H 5.414352 6.097516 5.427263 6.178235 6.098912 43 H 5.003260 5.053277 4.690700 5.090460 5.379727 44 H 2.758365 1.091994 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733830 4.167885 46 H 5.954835 4.192832 2.758014 2.160460 1.092079 47 H 6.793763 4.714334 3.506118 2.173487 1.093150 48 H 5.798514 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591267 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318628 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739582 10.265878 6.742933 27 C 4.873269 7.233880 6.554318 10.517461 7.367864 28 C 6.129254 8.526844 7.908905 11.857004 8.750580 29 C 6.570031 8.971563 8.541872 12.893614 9.534156 30 C 5.856054 8.187006 7.939919 12.698227 9.067047 31 C 4.508419 6.820099 6.580716 11.450633 7.731524 32 H 6.688311 7.830229 6.908310 8.609360 6.949224 33 H 5.700580 7.607693 7.159496 11.135439 7.986563 34 H 2.483601 4.219910 3.197896 7.076830 3.786505 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937749 37 H 4.827948 2.745139 2.728080 4.583872 2.160437 38 H 6.864517 5.076598 4.648539 2.669479 3.407051 39 H 6.172372 5.881476 4.629477 2.673092 3.406299 40 H 3.761164 4.026024 2.677764 4.596302 2.148631 41 H 4.897258 7.141840 6.286036 9.762353 6.913261 42 H 7.636815 10.040791 9.621040 13.913833 10.607297 43 H 6.494981 8.736936 8.632565 13.583274 9.834332 44 H 3.382129 5.117597 4.973205 9.809829 6.076316 45 H 2.537407 3.880346 3.478097 8.047433 4.408010 46 H 2.758994 4.803006 4.190968 8.565584 5.084138 47 H 2.698369 4.505260 4.412778 9.441870 5.596094 48 H 3.433132 5.713485 5.405731 10.231506 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050690 9.006036 7.897746 6.689876 27 C 8.695217 9.599930 9.356599 8.136454 7.054974 28 C 10.079030 10.984790 10.719865 9.480506 8.422931 29 C 10.824664 11.830414 11.693707 10.510586 9.371499 30 C 10.292300 11.397813 11.423680 10.334737 9.106938 31 C 8.933774 10.062867 10.147779 9.108599 7.848824 32 H 7.726417 8.140416 7.832501 7.055583 6.582474 33 H 9.019325 9.958287 9.980343 9.054455 8.016785 34 H 5.113316 5.994110 5.829344 4.705890 3.525515 35 H 6.797088 8.064159 8.390534 7.529037 6.155323 36 H 2.933259 4.254302 5.276105 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258648 9.048287 8.672602 7.399982 6.420440 42 H 11.903664 12.898415 12.733817 11.531289 10.414147 43 H 11.011568 12.169546 12.280099 11.238604 9.978212 44 H 7.040252 8.188962 8.494824 7.714701 6.486232 45 H 5.352216 6.446496 6.739396 6.015285 4.828174 46 H 6.441300 7.424575 7.300429 6.139730 4.911869 47 H 6.796926 7.949374 8.099234 7.128074 5.817970 48 H 7.831939 8.930474 8.926179 7.808725 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560071 6.390674 7.185712 7.225738 33 H 3.025412 3.438837 3.827278 3.878896 3.505794 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280636 8.309341 9.596969 10.010466 9.180828 37 H 8.314904 9.137470 10.506000 11.136371 10.479789 38 H 10.029716 10.623286 12.008922 12.824324 12.346050 39 H 8.121704 8.175736 9.467929 10.592334 10.558347 40 H 5.868456 6.119170 7.467279 8.466217 8.293087 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928624 4.004478 45 H 3.453037 4.474036 5.692960 6.109528 5.407955 46 H 3.322216 3.670073 4.771212 5.480185 5.254127 47 H 4.008766 4.737808 5.665790 5.992548 5.434385 48 H 2.662392 3.192077 3.949805 4.272451 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052321 4.158300 0.000000 34 H 4.430691 4.822232 4.808070 0.000000 35 H 2.807475 7.106730 4.793405 3.518987 0.000000 36 H 7.816812 8.631828 8.543861 5.258363 5.204848 37 H 9.100184 8.215362 9.227722 5.649263 6.812179 38 H 10.996807 8.904229 10.812707 7.019763 8.936639 39 H 9.407902 7.081196 9.301167 4.984535 8.066285 40 H 7.091786 6.215257 7.405712 2.731323 5.606510 41 H 3.368342 5.172686 3.973068 3.164633 4.516601 42 H 3.389504 7.965431 4.643324 6.927123 6.047156 43 H 2.133472 8.032130 4.069599 6.551268 4.550153 44 H 2.775165 5.156291 2.734509 3.611918 2.594813 45 H 4.087952 4.572745 3.812814 2.518248 3.038809 46 H 4.258877 7.272827 6.122218 2.676366 3.059560 47 H 4.440081 8.507060 6.783148 3.933830 2.523645 48 H 3.086976 7.800562 5.645001 3.769886 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218190 8.812502 10.093449 7.335954 5.439482 42 H 11.075726 12.220313 13.896833 11.572391 9.489731 43 H 9.680615 11.114274 13.085603 11.515852 9.207506 44 H 6.009828 7.058666 8.999952 8.225978 6.039465 45 H 4.786954 5.462737 7.270672 6.585711 4.512071 46 H 5.816199 6.879730 8.452523 6.364840 4.026446 47 H 5.399150 6.987032 8.883121 7.543834 5.152049 48 H 6.713363 8.115236 9.923417 8.071544 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925578 4.483948 0.000000 45 H 4.548287 7.165859 6.054861 1.776249 0.000000 46 H 3.505815 6.443053 6.090451 4.754890 4.373843 47 H 4.904112 6.914498 6.016785 4.936838 4.823156 48 H 3.546362 5.176247 4.590450 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085057007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710903223 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000009 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000870 -0.000000564 2 9 -0.000000006 -0.000000357 -0.000000301 3 9 0.000000756 0.000000857 0.000000438 4 8 0.000000070 0.000000263 0.000000011 5 7 -0.000000416 0.000000375 0.000000285 6 7 -0.000000781 0.000000276 0.000000355 7 7 -0.000000857 0.000000851 0.000000393 8 7 0.000000042 -0.000000273 -0.000000221 9 7 -0.000000233 0.000000275 0.000000303 10 6 -0.000000701 0.000000473 0.000000923 11 6 -0.000000487 0.000000131 0.000000692 12 6 -0.000000304 -0.000000166 0.000000043 13 6 0.000000174 0.000000061 -0.000000110 14 6 0.000000334 -0.000000307 -0.000000286 15 6 0.000000733 -0.000000273 -0.000000393 16 6 0.000000186 -0.000000438 -0.000000338 17 6 0.000000120 -0.000000775 -0.000000644 18 6 -0.000000296 -0.000000404 -0.000000171 19 6 -0.000000099 0.000000197 0.000000386 20 6 -0.000000143 -0.000000300 -0.000000491 21 6 -0.000000240 -0.000000445 -0.000000169 22 6 -0.000000343 -0.000000312 -0.000000124 23 6 -0.000000265 0.000000051 -0.000000212 24 6 -0.000000088 0.000000250 0.000000059 25 6 0.000000193 -0.000000032 0.000000095 26 6 0.000000207 0.000000117 0.000000022 27 6 0.000000390 0.000000409 0.000000187 28 6 0.000000592 0.000000500 0.000000367 29 6 0.000000485 0.000000391 0.000000122 30 6 0.000000225 0.000000036 0.000000091 31 6 0.000000111 -0.000000030 -0.000000099 32 1 -0.000000750 0.000000819 0.000000880 33 1 -0.000000490 0.000000295 0.000000368 34 1 0.000000176 0.000000105 0.000000191 35 1 0.000000087 -0.000000418 -0.000000484 36 1 -0.000000276 -0.000000920 -0.000000706 37 1 -0.000000538 -0.000000636 -0.000000309 38 1 -0.000000549 -0.000000384 -0.000000100 39 1 0.000000160 0.000000430 0.000000293 40 1 0.000000241 0.000000158 0.000000094 41 1 0.000000503 0.000000589 0.000000288 42 1 0.000000593 0.000000491 0.000000168 43 1 0.000000222 -0.000000076 -0.000000145 44 1 -0.000000515 -0.000000121 -0.000000080 45 1 -0.000000528 -0.000000290 0.000000175 46 1 0.000000729 -0.000000019 -0.000000309 47 1 0.000000853 -0.000000395 -0.000000599 48 1 0.000000783 -0.000000161 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000923 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000055 Search for a local minimum. Step number 252 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 154 155 157 158 159 160 161 162 163 164 165 166 167 168 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 211 212 214 215 216 217 218 220 222 224 225 226 227 228 229 230 231 232 234 236 237 238 240 241 242 243 244 245 246 247 249 250 251 252 DE= -1.14D-10 DEPred=-4.02D-11 R= 2.83D+00 Trust test= 2.83D+00 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00169 0.00236 0.00303 0.00433 0.00492 Eigenvalues --- 0.00677 0.00845 0.01013 0.01316 0.01491 Eigenvalues --- 0.01623 0.01753 0.01853 0.01903 0.01968 Eigenvalues --- 0.02021 0.02030 0.02095 0.02137 0.02160 Eigenvalues --- 0.02190 0.02205 0.02226 0.02246 0.02272 Eigenvalues --- 0.02341 0.02371 0.02538 0.02594 0.02728 Eigenvalues --- 0.02879 0.03240 0.03845 0.04291 0.04530 Eigenvalues --- 0.04779 0.05007 0.05160 0.05361 0.05502 Eigenvalues --- 0.05508 0.05709 0.05914 0.06370 0.06677 Eigenvalues --- 0.06896 0.07859 0.08354 0.08974 0.10626 Eigenvalues --- 0.11270 0.12517 0.12946 0.13499 0.13771 Eigenvalues --- 0.14192 0.14471 0.14759 0.15023 0.15344 Eigenvalues --- 0.15514 0.15689 0.15802 0.15994 0.16194 Eigenvalues --- 0.17963 0.18171 0.18339 0.18539 0.19063 Eigenvalues --- 0.20304 0.20754 0.20860 0.21964 0.22077 Eigenvalues --- 0.22404 0.22510 0.22818 0.23250 0.23616 Eigenvalues --- 0.23761 0.24788 0.25380 0.26020 0.26968 Eigenvalues --- 0.27618 0.28100 0.29064 0.29192 0.30432 Eigenvalues --- 0.30927 0.32182 0.32727 0.32903 0.33570 Eigenvalues --- 0.33765 0.34105 0.34593 0.34895 0.35036 Eigenvalues --- 0.35218 0.35515 0.35690 0.35861 0.36042 Eigenvalues --- 0.36111 0.36748 0.36951 0.37127 0.37371 Eigenvalues --- 0.37722 0.38343 0.39858 0.41221 0.41944 Eigenvalues --- 0.43004 0.43525 0.44002 0.44658 0.45474 Eigenvalues --- 0.45785 0.46553 0.46965 0.47462 0.47859 Eigenvalues --- 0.48626 0.48975 0.49348 0.50681 0.51050 Eigenvalues --- 0.51897 0.52677 0.53850 0.55314 0.56733 Eigenvalues --- 0.59087 0.64884 1.27916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.30110138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69498268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07784 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 -0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 0.00000 0.00000 0.00000 2.08119 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 -0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 -0.00000 0.00000 0.00000 0.00000 -0.94570 D7 -3.04305 0.00000 0.00000 0.00000 0.00000 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06965 0.00000 0.00000 0.00000 0.00000 3.06966 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 -0.00000 0.00000 -0.00000 -0.00000 -3.06207 D13 0.08158 -0.00000 0.00000 -0.00000 -0.00000 0.08158 D14 -1.59785 -0.00000 0.00000 0.00000 0.00000 -1.59785 D15 2.54298 -0.00000 0.00000 0.00000 0.00000 2.54298 D16 0.49280 -0.00000 0.00000 0.00000 0.00000 0.49280 D17 1.44375 -0.00000 0.00000 0.00000 0.00000 1.44375 D18 -0.69861 -0.00000 0.00000 0.00000 0.00000 -0.69860 D19 -2.74879 -0.00000 0.00000 0.00000 0.00000 -2.74878 D20 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D23 -3.13646 -0.00000 0.00000 -0.00000 -0.00000 -3.13646 D24 0.00853 0.00000 0.00000 0.00000 0.00000 0.00853 D25 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00698 -0.00000 0.00000 -0.00000 -0.00000 -0.00698 D27 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01338 -0.00000 0.00000 -0.00000 -0.00000 0.01338 D29 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D102 0.01954 -0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 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=-3.255067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932655 6.655189 2 9 0 -2.048456 10.786320 2.831783 3 9 0 2.369591 9.510070 -0.033302 4 8 0 1.063261 8.401862 4.432470 5 7 0 1.116158 11.122831 5.115049 6 7 0 2.082067 10.826788 6.007273 7 7 0 2.796588 12.409269 4.554801 8 7 0 -0.504008 7.371628 6.474172 9 7 0 3.790332 4.335395 11.992561 10 6 0 3.063910 11.625422 5.630476 11 6 0 1.562587 12.059154 4.254263 12 6 0 -0.124545 10.393500 5.118205 13 6 0 -0.076254 9.167875 4.167952 14 6 0 -1.366545 8.305734 4.350765 15 6 0 -1.345548 7.084251 3.427064 16 6 0 -1.491307 7.859255 5.778578 17 6 0 -2.204452 7.262026 8.025259 18 6 0 -0.879868 7.033828 7.754590 19 6 0 3.001852 4.797995 11.275760 20 6 0 0.115778 6.469315 8.673840 21 6 0 -0.119561 6.404972 10.053565 22 6 0 0.820882 5.856427 10.908803 23 6 0 2.028328 5.364747 10.395357 24 6 0 2.278104 5.434431 9.019405 25 6 0 1.328991 5.981821 8.171420 26 6 0 0.036606 9.654006 2.730893 27 6 0 1.163764 9.344269 1.971469 28 6 0 1.277960 9.821960 0.674981 29 6 0 0.301315 10.612550 0.089010 30 6 0 -0.827805 10.929824 0.836439 31 6 0 -0.939403 10.449644 2.130137 32 1 0 4.007947 11.647172 6.157345 33 1 0 0.960214 12.445494 3.443406 34 1 0 0.944309 8.018624 5.319620 35 1 0 -2.230677 8.930538 4.106711 36 1 0 -2.751812 7.052563 8.932896 37 1 0 -1.038876 6.806158 10.468498 38 1 0 0.634314 5.812758 11.976574 39 1 0 3.215026 5.056861 8.623787 40 1 0 1.516970 6.032219 7.104693 41 1 0 1.949474 8.739800 2.406814 42 1 0 0.429800 10.968737 -0.926750 43 1 0 -1.624429 11.544375 0.431901 44 1 0 -0.941873 11.060909 4.837149 45 1 0 -0.279909 10.058410 6.145530 46 1 0 -0.449789 6.490513 3.621299 47 1 0 -2.227585 6.459933 3.592032 48 1 0 -1.333198 7.398119 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422766 3.916800 5.538737 2.805777 0.000000 6 N 5.875157 5.210239 6.189100 3.065654 1.347845 7 N 7.611276 5.392328 5.444113 4.367917 2.189211 8 N 2.554530 5.226131 7.428171 2.772411 4.306238 9 N 9.348536 12.634308 13.168794 9.007111 10.026000 10 C 7.164593 5.888384 6.085653 3.978587 2.076536 11 C 6.596569 4.084506 5.052949 3.695520 1.347943 12 C 4.077566 3.013879 5.791303 2.418210 1.439193 13 C 4.024876 2.879981 4.873376 1.398299 2.478042 14 C 2.843207 2.987577 5.884656 2.433079 3.831968 15 C 3.720679 3.814938 5.626809 2.923919 5.021894 16 C 1.737434 4.190671 7.170054 2.938069 4.229666 17 C 1.715597 6.278310 9.534987 4.988517 5.865287 18 C 2.543125 6.299272 8.794431 4.084575 5.260347 19 C 8.189818 11.518090 12.267774 7.973494 9.028497 20 C 3.982412 7.579582 9.494218 4.756225 5.943145 21 C 4.703172 8.664351 10.843542 6.081394 6.940759 22 C 6.076482 9.888134 11.639470 6.962821 7.835164 23 C 6.764797 10.159787 11.227515 6.761024 7.865700 24 C 6.291201 9.254647 9.928278 5.596558 6.996572 25 C 4.975423 7.937386 8.991599 4.461722 5.984705 26 C 5.246046 2.374825 3.619987 2.348883 3.001179 27 C 6.417182 3.624639 2.345338 2.637188 3.612152 28 C 7.585798 4.080052 1.338132 4.022624 4.629541 29 C 7.818349 3.615857 2.346953 4.932884 5.117170 30 C 6.893053 2.343497 3.604925 4.785202 4.703482 31 C 5.569074 1.354863 4.063583 3.674889 3.686218 32 H 7.937944 6.962789 6.750964 4.709395 3.118294 33 H 6.803102 3.489848 4.763460 4.164112 2.137322 34 H 4.155318 4.775574 5.736690 0.973682 3.115683 35 H 2.840151 2.258888 6.215949 3.351961 4.126039 36 H 2.453375 7.187436 10.614180 6.052208 6.790010 37 H 4.428950 8.670661 11.367348 6.587784 7.206751 38 H 6.778182 10.749920 12.685362 7.987550 8.689625 39 H 7.116375 9.699394 9.771950 5.778084 7.315222 40 H 4.911493 7.319255 7.985824 3.600255 5.480298 41 H 6.564640 4.511350 2.593063 2.236707 3.702404 42 H 8.854141 4.505729 2.586262 5.975899 6.082612 43 H 7.323762 2.552230 4.506329 5.753574 5.442462 44 H 4.157448 2.306820 6.090335 3.354826 2.077632 45 H 3.481515 3.826033 6.745256 2.735476 2.035653 46 H 4.211275 4.651132 5.515681 2.569159 5.112911 47 H 3.483172 4.396327 6.601546 3.912428 5.936566 48 H 4.615692 3.492191 4.898585 3.310921 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321056 0.000000 9 N 8.993333 11.022488 7.623167 0.000000 10 C 1.320533 1.357555 5.615748 9.703005 0.000000 11 C 2.204910 1.317445 5.583164 11.157982 2.082320 12 C 2.418122 3.593573 3.333820 9.964119 3.456342 13 C 3.285337 4.348506 2.954341 9.976365 4.247251 14 C 4.581774 5.849129 2.474951 10.037630 5.682158 15 C 5.693207 6.839949 3.174216 10.358630 6.702282 16 C 4.650543 6.370738 1.302456 8.884080 5.912356 17 C 5.929084 7.971737 2.304212 7.761578 7.247748 18 C 5.119836 7.256056 1.376535 6.859498 6.414669 19 C 8.059113 10.156029 6.478417 1.161681 8.859280 20 C 5.473979 7.709493 2.456998 5.391648 6.673753 21 C 6.385304 8.648232 3.727503 4.830126 7.546609 22 C 7.093664 9.338977 4.870022 3.507949 8.134692 23 C 7.006573 9.183007 5.080943 2.591387 7.935526 24 C 6.179716 8.297583 4.239232 3.512033 7.101458 25 C 5.359512 7.519699 2.858689 4.834256 6.427797 26 C 4.036581 4.305301 4.417426 11.320626 4.632346 27 C 4.396459 4.328273 5.191061 11.506953 4.711958 28 C 5.485399 4.904427 6.542947 12.825835 5.567677 29 C 6.184077 5.421981 7.205721 13.902174 6.274209 30 C 5.934264 5.399185 6.674552 13.757643 6.213863 31 C 4.929878 4.865876 5.341759 12.530835 5.446223 32 H 2.098705 2.148565 6.224017 9.357306 1.081327 33 H 3.232983 2.146807 6.088811 12.119049 3.143459 34 H 3.106951 4.826350 1.961942 8.135980 4.195037 35 H 5.080124 6.129906 3.319105 10.934099 6.133263 36 H 6.794883 8.868301 3.346603 7.716489 8.101829 37 H 6.768182 9.004302 4.069457 5.634597 7.966469 38 H 7.929000 10.162288 5.831147 3.484725 8.942201 39 H 6.435977 8.413658 4.879569 3.492869 7.220023 40 H 4.950915 6.986139 2.505179 5.651428 5.987509 41 H 4.163701 4.335488 4.943165 10.708599 4.467749 42 H 7.129573 6.142005 8.281597 14.906476 7.096971 43 H 6.733336 6.106696 7.428068 14.660760 7.000877 44 H 3.250879 3.984205 4.059848 10.900744 4.122419 45 H 2.487659 4.185903 2.716068 9.138246 3.728529 46 H 5.559357 6.814842 2.986334 9.628146 6.538361 47 H 6.593626 7.846263 3.479746 10.549780 7.670557 48 H 6.047746 6.848030 4.177152 11.314933 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324567 1.551602 0.000000 14 C 4.762068 2.547606 1.562549 0.000000 15 C 5.821612 3.911769 2.549806 1.531563 0.000000 16 C 5.411928 2.954070 2.511768 1.501186 2.480221 17 C 7.171013 4.752168 4.800031 3.910667 4.681103 18 C 6.593313 4.336870 4.250168 3.666145 4.352802 19 C 10.202810 8.888167 8.893342 8.907450 9.258990 20 C 7.271328 5.300898 5.255676 4.925311 5.481084 21 C 8.272321 6.345562 6.501996 6.139201 6.773108 22 C 9.127259 7.416865 7.563704 7.334289 7.885265 23 C 9.096430 7.600760 7.594315 7.530714 7.930753 24 C 8.191794 6.751626 6.558826 6.582100 6.864913 25 C 7.234132 5.558580 5.305979 5.221484 5.556747 26 C 3.230172 2.504412 1.521249 2.531927 2.999774 27 C 3.569427 3.558452 2.528498 3.625199 3.677375 28 C 4.230522 4.694244 3.802969 4.775326 4.685275 29 C 4.586154 5.051945 4.343664 5.125009 5.128708 30 C 4.320982 4.372155 3.842951 4.418889 4.665600 31 C 3.655460 3.097692 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175450 6.581344 7.545501 33 H 1.081481 2.862226 3.513121 4.834741 5.836072 34 H 4.224114 2.612097 1.920590 2.522133 3.114204 35 H 4.919234 2.756659 2.168321 1.093923 2.157348 36 H 8.097506 5.711065 5.859850 4.948265 5.682673 37 H 8.542734 6.506202 6.797149 6.307357 7.053594 38 H 9.975632 8.282287 8.528557 8.268695 8.867394 39 H 8.417565 7.205661 6.898364 7.057242 7.205211 40 H 6.667157 5.065716 4.582047 4.589950 4.777629 41 H 3.818490 3.793142 2.718167 3.868248 3.826084 42 H 5.414344 6.097515 5.427264 6.178237 6.098917 43 H 5.003251 5.053277 4.690701 5.090461 5.379728 44 H 2.758364 1.091994 2.186480 2.829824 4.238526 45 H 3.312802 1.091704 2.178380 2.733831 4.167886 46 H 5.954836 4.192830 2.758012 2.160460 1.092078 47 H 6.793764 4.714333 3.506117 2.173487 1.093150 48 H 5.798519 4.234342 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613834 5.697836 0.000000 20 C 3.591266 2.536240 1.467994 4.229979 0.000000 21 C 4.719337 3.032381 2.501762 3.717439 1.401130 22 C 5.973001 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453569 2.421994 25 C 4.147835 3.761052 2.481839 3.719789 1.400701 26 C 3.852796 6.226895 5.739581 10.265880 6.742933 27 C 4.873269 7.233878 6.554317 10.517462 7.367864 28 C 6.129254 8.526843 7.908905 11.857004 8.750580 29 C 6.570031 8.971562 8.541871 12.893616 9.534156 30 C 5.856054 8.187004 7.939919 12.698229 9.067047 31 C 4.508418 6.820097 6.580715 11.450635 7.731524 32 H 6.688316 7.830230 6.908319 8.609391 6.949239 33 H 5.700577 7.607683 7.159494 11.135453 7.986566 34 H 2.483599 4.219907 3.197894 7.076831 3.786504 35 H 2.118833 4.259065 4.327726 9.790431 5.694044 36 H 3.491324 1.080409 2.211997 6.608838 2.937748 37 H 4.827946 2.745141 2.728079 4.583871 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172373 5.881473 4.629477 2.673092 3.406299 40 H 3.761166 4.026021 2.677763 4.596301 2.148630 41 H 4.897257 7.141838 6.286035 9.762353 6.913260 42 H 7.636816 10.040790 9.621040 13.913834 10.607297 43 H 6.494981 8.736934 8.632565 13.583276 9.834333 44 H 3.382123 5.117583 4.973197 9.809830 6.076311 45 H 2.537405 3.880337 3.478092 8.047433 4.408007 46 H 2.758997 4.803013 4.190973 8.565583 5.084140 47 H 2.698368 4.505262 4.412775 9.441860 5.596088 48 H 3.433132 5.713487 5.405732 10.231506 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012624 9.050686 9.006037 7.897753 6.689884 27 C 8.695210 9.599925 9.356600 8.136461 7.054981 28 C 10.079024 10.984785 10.719866 9.480512 8.422938 29 C 10.824658 11.830409 11.693708 10.510593 9.371506 30 C 10.292294 11.397809 11.423681 10.334745 9.106946 31 C 8.933769 10.062863 10.147781 9.108607 7.848832 32 H 7.726416 8.140421 7.832528 7.055628 6.582515 33 H 9.019314 9.958282 9.980354 9.054480 8.016807 34 H 5.113309 5.994105 5.829345 4.705897 3.525523 35 H 6.797085 8.064157 8.390534 7.529039 6.155326 36 H 2.933261 4.254303 5.276102 5.284495 4.287108 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258640 9.048281 8.672602 7.399988 6.420447 42 H 11.903658 12.898410 12.733818 11.531296 10.414154 43 H 11.011562 12.169543 12.280101 11.238612 9.978219 44 H 7.040237 8.188951 8.494823 7.714711 6.486241 45 H 5.352202 6.446485 6.739396 6.015295 4.828186 46 H 6.441305 7.424580 7.300430 6.139728 4.911867 47 H 6.796925 7.949371 8.099225 7.128061 5.817956 48 H 7.831940 8.930476 8.926180 7.808725 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611134 5.560062 6.390660 7.185698 7.225726 33 H 3.025414 3.438841 3.827280 3.878893 3.505787 34 H 3.193729 3.607716 4.993598 5.873770 5.631553 35 H 2.748973 4.031459 4.988180 5.038062 4.081651 36 H 7.280633 8.309340 9.596968 10.010465 9.180827 37 H 8.314893 9.137459 10.505988 11.136360 10.479778 38 H 10.029709 10.623277 12.008913 12.824315 12.346042 39 H 8.121717 8.175749 9.467941 10.592346 10.558360 40 H 5.868471 6.119185 7.467293 8.466231 8.293101 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715347 3.948757 4.877120 4.928628 4.004483 45 H 3.453037 4.474033 5.692958 6.109528 5.407957 46 H 3.322212 3.670071 4.771211 5.480184 5.254125 47 H 4.008769 4.737813 5.665798 5.992556 5.434391 48 H 2.662397 3.192086 3.949815 4.272458 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490665 0.000000 33 H 3.052316 4.158300 0.000000 34 H 4.430692 4.822242 4.808078 0.000000 35 H 2.807475 7.106730 4.793399 3.518987 0.000000 36 H 7.816809 8.631828 8.543849 5.258360 5.204847 37 H 9.100173 8.215344 9.227698 5.649252 6.812174 38 H 10.996800 8.904224 10.812694 7.019756 8.936636 39 H 9.407915 7.081260 9.301205 4.984547 8.066289 40 H 7.091799 6.215314 7.405748 2.731343 5.606514 41 H 3.368342 5.172679 3.973075 3.164632 4.516602 42 H 3.389504 7.965414 4.643319 6.927123 6.047158 43 H 2.133472 8.032119 4.069589 6.551269 4.550155 44 H 2.775169 5.156291 2.734508 3.611918 2.594809 45 H 4.087955 4.572746 3.812814 2.518246 3.038811 46 H 4.258874 7.272831 6.122219 2.676365 3.059560 47 H 4.440084 8.507063 6.783148 3.933826 2.523647 48 H 3.086978 7.800568 5.645005 3.769889 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299328 4.955672 4.297980 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812490 10.093440 7.335967 5.439497 42 H 11.075726 12.220302 13.896824 11.572403 9.489744 43 H 9.680613 11.114264 13.085596 11.515865 9.207519 44 H 6.009813 7.058641 8.999935 8.225996 6.039485 45 H 4.786944 5.462713 7.270656 6.585728 4.512093 46 H 5.816208 6.879738 8.452529 6.364834 4.026439 47 H 5.399153 6.987037 8.883121 7.543817 5.152030 48 H 6.713365 8.115238 9.923419 8.071543 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925582 4.483953 0.000000 45 H 4.548283 7.165858 6.054864 1.776249 0.000000 46 H 3.505814 6.443053 6.090448 4.754888 4.373842 47 H 4.904116 6.914507 6.016791 4.936836 4.823156 48 H 3.546372 5.176255 4.590452 4.427822 4.729063 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084989320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710835538 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000009 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000821 -0.000000581 2 9 -0.000000002 -0.000000349 -0.000000277 3 9 0.000000700 0.000000854 0.000000472 4 8 0.000000163 0.000000133 0.000000110 5 7 -0.000000134 0.000000441 0.000000457 6 7 -0.000000809 0.000000455 0.000000296 7 7 -0.000000729 0.000000783 0.000000410 8 7 0.000000216 -0.000000263 -0.000000341 9 7 -0.000000319 0.000000415 0.000000259 10 6 -0.000000909 0.000000306 0.000000959 11 6 -0.000000785 0.000000159 0.000000570 12 6 -0.000000199 -0.000000228 0.000000138 13 6 0.000000081 0.000000160 -0.000000034 14 6 0.000000278 -0.000000423 -0.000000272 15 6 0.000000609 -0.000000248 -0.000000434 16 6 -0.000000058 -0.000000477 -0.000000382 17 6 -0.000000169 -0.000000891 -0.000000403 18 6 -0.000000273 -0.000000383 -0.000000193 19 6 0.000000332 -0.000000188 0.000000671 20 6 -0.000000256 -0.000000264 -0.000000308 21 6 -0.000000382 -0.000000452 -0.000000149 22 6 -0.000000522 -0.000000250 -0.000000135 23 6 -0.000000356 0.000000155 -0.000000273 24 6 -0.000000026 0.000000223 0.000000033 25 6 0.000000190 0.000000047 0.000000075 26 6 0.000000373 0.000000212 0.000000047 27 6 0.000000280 0.000000408 0.000000064 28 6 0.000000497 0.000000592 0.000000319 29 6 0.000000420 0.000000381 0.000000329 30 6 0.000000359 -0.000000072 0.000000030 31 6 0.000000155 -0.000000010 -0.000000175 32 1 -0.000000625 0.000000824 0.000000942 33 1 -0.000000497 0.000000313 0.000000351 34 1 0.000000163 0.000000202 0.000000010 35 1 0.000000073 -0.000000432 -0.000000489 36 1 -0.000000216 -0.000000911 -0.000000775 37 1 -0.000000527 -0.000000639 -0.000000381 38 1 -0.000000545 -0.000000410 -0.000000029 39 1 0.000000289 0.000000418 0.000000258 40 1 0.000000271 0.000000182 -0.000000116 41 1 0.000000565 0.000000561 0.000000319 42 1 0.000000578 0.000000472 0.000000182 43 1 0.000000255 -0.000000077 -0.000000129 44 1 -0.000000569 -0.000000096 -0.000000180 45 1 -0.000000477 -0.000000228 -0.000000036 46 1 0.000000846 -0.000000071 -0.000000249 47 1 0.000000811 -0.000000404 -0.000000609 48 1 0.000000821 -0.000000113 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 RMS 0.000000426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000082 Search for a local minimum. Step number 253 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= 2.41D-11 DEPred=-3.26D-12 R=-7.40D+00 Trust test=-7.40D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00127 0.00245 0.00338 0.00372 0.00479 Eigenvalues --- 0.00687 0.00737 0.00874 0.01123 0.01494 Eigenvalues --- 0.01606 0.01766 0.01811 0.01869 0.01928 Eigenvalues --- 0.02021 0.02035 0.02095 0.02131 0.02154 Eigenvalues --- 0.02178 0.02202 0.02212 0.02239 0.02281 Eigenvalues --- 0.02311 0.02358 0.02477 0.02635 0.02715 Eigenvalues --- 0.02828 0.03400 0.03809 0.04254 0.04662 Eigenvalues --- 0.04670 0.04893 0.05193 0.05239 0.05479 Eigenvalues --- 0.05559 0.05618 0.05788 0.06575 0.06807 Eigenvalues --- 0.07129 0.07561 0.08476 0.08894 0.10627 Eigenvalues --- 0.11306 0.12559 0.12761 0.13033 0.13819 Eigenvalues --- 0.14083 0.14552 0.14703 0.14828 0.15239 Eigenvalues --- 0.15347 0.15544 0.15816 0.16108 0.16422 Eigenvalues --- 0.16766 0.18275 0.18448 0.18643 0.18924 Eigenvalues --- 0.19601 0.20665 0.20997 0.21728 0.22026 Eigenvalues --- 0.22200 0.22469 0.22789 0.23074 0.23743 Eigenvalues --- 0.24143 0.24725 0.24960 0.25753 0.26958 Eigenvalues --- 0.27593 0.28106 0.28523 0.29414 0.30213 Eigenvalues --- 0.30477 0.31782 0.32550 0.33103 0.33697 Eigenvalues --- 0.33858 0.34451 0.34646 0.34727 0.35064 Eigenvalues --- 0.35164 0.35306 0.35628 0.35858 0.36049 Eigenvalues --- 0.36183 0.36401 0.36827 0.37172 0.37350 Eigenvalues --- 0.37519 0.38436 0.39105 0.39717 0.40839 Eigenvalues --- 0.42721 0.42977 0.43960 0.45248 0.45729 Eigenvalues --- 0.45864 0.46479 0.46976 0.47652 0.47965 Eigenvalues --- 0.48196 0.48892 0.49447 0.50320 0.50716 Eigenvalues --- 0.51569 0.53313 0.54638 0.55113 0.56556 Eigenvalues --- 0.58600 0.62655 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-6.00837434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26500012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.363268D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932654 6.655189 2 9 0 -2.048455 10.786323 2.831785 3 9 0 2.369581 9.510061 -0.033308 4 8 0 1.063262 8.401867 4.432470 5 7 0 1.116162 11.122834 5.115051 6 7 0 2.082066 10.826791 6.007279 7 7 0 2.796598 12.409261 4.554800 8 7 0 -0.504007 7.371632 6.474174 9 7 0 3.790330 4.335396 11.992564 10 6 0 3.063914 11.625419 5.630482 11 6 0 1.562597 12.059149 4.254261 12 6 0 -0.124543 10.393506 5.118205 13 6 0 -0.076253 9.167880 4.167953 14 6 0 -1.366543 8.305738 4.350766 15 6 0 -1.345545 7.084255 3.427064 16 6 0 -1.491306 7.859258 5.778579 17 6 0 -2.204452 7.262023 8.025258 18 6 0 -0.879868 7.033828 7.754590 19 6 0 3.001850 4.797995 11.275762 20 6 0 0.115777 6.469315 8.673840 21 6 0 -0.119568 6.404959 10.053564 22 6 0 0.820874 5.856413 10.908801 23 6 0 2.028327 5.364746 10.395357 24 6 0 2.278109 5.434444 9.019407 25 6 0 1.328997 5.981834 8.171423 26 6 0 0.036606 9.654009 2.730893 27 6 0 1.163761 9.344267 1.971466 28 6 0 1.277953 9.821954 0.674976 29 6 0 0.301306 10.612542 0.089006 30 6 0 -0.827811 10.929820 0.836437 31 6 0 -0.939405 10.449645 2.130138 32 1 0 4.007949 11.647169 6.157353 33 1 0 0.960229 12.445486 3.443399 34 1 0 0.944310 8.018630 5.319621 35 1 0 -2.230676 8.930542 4.106712 36 1 0 -2.751813 7.052558 8.932894 37 1 0 -1.038888 6.806134 10.468496 38 1 0 0.634302 5.812732 11.976570 39 1 0 3.215037 5.056886 8.623791 40 1 0 1.516981 6.032244 7.104697 41 1 0 1.949472 8.739799 2.406810 42 1 0 0.429788 10.968727 -0.926756 43 1 0 -1.624436 11.544370 0.431900 44 1 0 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6.278311 9.534986 4.988520 5.865291 18 C 2.543125 6.299271 8.794431 4.084576 5.260349 19 C 8.189817 11.518090 12.267779 7.973497 9.028498 20 C 3.982412 7.579582 9.494219 4.756228 5.943146 21 C 4.703171 8.664355 10.843547 6.081399 6.940769 22 C 6.076480 9.888137 11.639476 6.962826 7.835173 23 C 6.764796 10.159787 11.227518 6.761026 7.865701 24 C 6.291201 9.254644 9.928277 5.596556 6.996563 25 C 4.975423 7.937381 8.991597 4.461719 5.984696 26 C 5.246047 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624638 2.345338 2.637188 3.612158 28 C 7.585796 4.080051 1.338132 4.022624 4.629549 29 C 7.818346 3.615856 2.346953 4.932884 5.117178 30 C 6.893051 2.343497 3.604925 4.785202 4.703490 31 C 5.569073 1.354863 4.063583 3.674889 3.686223 32 H 7.937945 6.962793 6.750983 4.709393 3.118294 33 H 6.803109 3.489853 4.763453 4.164101 2.137322 34 H 4.155320 4.775573 5.736690 0.973682 3.115680 35 H 2.840152 2.258886 6.215945 3.351961 4.126041 36 H 2.453374 7.187436 10.614178 6.052210 6.790015 37 H 4.428948 8.670667 11.367355 6.587792 7.206768 38 H 6.778181 10.749925 12.685370 7.987557 8.689638 39 H 7.116375 9.699387 9.771946 5.778079 7.315207 40 H 4.911494 7.319247 7.985816 3.600245 5.480278 41 H 6.564641 4.511350 2.593062 2.236709 3.702408 42 H 8.854138 4.505729 2.586262 5.975899 6.082621 43 H 7.323760 2.552230 4.506329 5.753574 5.442469 44 H 4.157457 2.306817 6.090335 3.354826 2.077632 45 H 3.481519 3.826029 6.745260 2.735478 2.035653 46 H 4.211272 4.651132 5.515674 2.569158 5.112909 47 H 3.483171 4.396325 6.601534 3.912427 5.936566 48 H 4.615691 3.492190 4.898571 3.310917 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340955 6.321052 0.000000 9 N 8.993331 11.022483 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.703000 0.000000 11 C 2.204909 1.317445 5.583160 11.157978 2.082320 12 C 2.418122 3.593572 3.333821 9.964122 3.456342 13 C 3.285338 4.348503 2.954342 9.976367 4.247251 14 C 4.581774 5.849127 2.474951 10.037631 5.682157 15 C 5.693207 6.839944 3.174216 10.358630 6.702279 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929085 7.971741 2.304212 7.761577 7.247749 18 C 5.119836 7.256055 1.376535 6.859498 6.414668 19 C 8.059113 10.156024 6.478417 1.161681 8.859276 20 C 5.473978 7.709491 2.456998 5.391649 6.673751 21 C 6.385312 8.648241 3.727504 4.830125 7.546617 22 C 7.093673 9.338985 4.870023 3.507948 8.134699 23 C 7.006573 9.183003 5.080943 2.591387 7.935522 24 C 6.179705 8.297567 4.239231 3.512034 7.101442 25 C 5.359500 7.519683 2.858688 4.834257 6.427781 26 C 4.036587 4.305300 4.417426 11.320629 4.632350 27 C 4.396470 4.328275 5.191061 11.506957 4.711967 28 C 5.485412 4.904434 6.542946 12.825839 5.567690 29 C 6.184090 5.421993 7.205720 13.902178 6.274223 30 C 5.934274 5.399196 6.674550 13.757646 6.213875 31 C 4.929884 4.865882 5.341758 12.530837 5.446229 32 H 2.098706 2.148565 6.224013 9.357300 1.081328 33 H 3.232982 2.146807 6.088808 12.119045 3.143459 34 H 3.106949 4.826341 1.961943 8.135983 4.195031 35 H 5.080124 6.129907 3.319106 10.934100 6.133264 36 H 6.794884 8.868306 3.346602 7.716488 8.101832 37 H 6.768197 9.004320 4.069459 5.634596 7.966484 38 H 7.929013 10.162302 5.831148 3.484723 8.942214 39 H 6.435958 8.413631 4.879568 3.492871 7.219998 40 H 4.950892 6.986110 2.505177 5.651430 5.987480 41 H 4.163712 4.335486 4.943165 10.708604 4.467756 42 H 7.129587 6.142018 8.281595 14.906480 7.096987 43 H 6.733344 6.106708 7.428067 14.660762 7.000889 44 H 3.250878 3.984206 4.059852 10.900749 4.122420 45 H 2.487658 4.185904 2.716070 9.138251 3.728529 46 H 5.559357 6.814835 2.986332 9.628145 6.538358 47 H 6.593626 7.846258 3.479748 10.549782 7.670555 48 H 6.047745 6.848023 4.177152 11.314932 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171018 4.752175 4.800034 3.910668 4.681101 18 C 6.593314 4.336874 4.250170 3.666146 4.352801 19 C 10.202808 8.888171 8.893344 8.907451 9.258989 20 C 7.271328 5.300902 5.255678 4.925311 5.481083 21 C 8.272331 6.345573 6.502002 6.139202 6.773105 22 C 9.127267 7.416875 7.563709 7.334290 7.885262 23 C 9.096428 7.600764 7.594317 7.530714 7.930752 24 C 8.191782 6.751623 6.558824 6.582099 6.864914 25 C 7.234119 5.558576 5.305977 5.221483 5.556748 26 C 3.230170 2.504413 1.521249 2.531926 2.999772 27 C 3.569426 3.558454 2.528498 3.625197 3.677368 28 C 4.230525 4.694246 3.802969 4.775322 4.685267 29 C 4.586161 5.051947 4.343663 5.125004 5.128700 30 C 4.320990 4.372157 3.842950 4.418885 4.665593 31 C 3.655464 3.097692 2.557468 3.116083 3.629437 32 H 3.125897 4.441733 5.175451 6.581344 7.545499 33 H 1.081481 2.862225 3.513115 4.834739 5.836065 34 H 4.224105 2.612097 1.920590 2.522133 3.114203 35 H 4.919235 2.756661 2.168321 1.093923 2.157348 36 H 8.097512 5.711071 5.859853 4.948265 5.682671 37 H 8.542751 6.506218 6.797157 6.307359 7.053591 38 H 9.975646 8.282301 8.528564 8.268697 8.867391 39 H 8.417543 7.205653 6.898359 7.057241 7.205213 40 H 6.667132 5.065704 4.582038 4.589948 4.777632 41 H 3.818485 3.793145 2.718168 3.868246 3.826079 42 H 5.414353 6.097517 5.427263 6.178232 6.098908 43 H 5.003261 5.053278 4.690700 5.090458 5.379722 44 H 2.758365 1.091995 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954829 4.192830 2.758012 2.160460 1.092078 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613834 5.697836 0.000000 20 C 3.591267 2.536239 1.467994 4.229979 0.000000 21 C 4.719337 3.032379 2.501762 3.717439 1.401130 22 C 5.973002 4.409440 3.771986 2.451849 2.422367 23 C 6.318627 5.208978 4.268148 1.429709 2.800275 24 C 5.530930 4.941835 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265882 6.742934 27 C 4.873268 7.233879 6.554317 10.517466 7.367865 28 C 6.129252 8.526842 7.908904 11.857008 8.750581 29 C 6.570028 8.971561 8.541870 12.893619 9.534156 30 C 5.856052 8.187003 7.939918 12.698231 9.067047 31 C 4.508417 6.820097 6.580715 11.450637 7.731525 32 H 6.688314 7.830230 6.908316 8.609386 6.949236 33 H 5.700577 7.607689 7.159495 11.135450 7.986566 34 H 2.483600 4.219909 3.197896 7.076834 3.786506 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608838 2.937747 37 H 4.827947 2.745138 2.728079 4.583870 2.160437 38 H 6.864516 5.076597 4.648538 2.669478 3.407051 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026022 2.677764 4.596302 2.148631 41 H 4.897258 7.141839 6.286036 9.762358 6.913262 42 H 7.636813 10.040788 9.621039 13.913837 10.607297 43 H 6.494979 8.736933 8.632564 13.583278 9.834333 44 H 3.382128 5.117593 4.973204 9.809836 6.076317 45 H 2.537406 3.880343 3.478097 8.047439 4.408012 46 H 2.758996 4.803009 4.190970 8.565582 5.084137 47 H 2.698368 4.505261 4.412775 9.441861 5.596088 48 H 3.433132 5.713486 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400174 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050691 9.006039 7.897751 6.689881 27 C 8.695215 9.599931 9.356603 8.136459 7.054979 28 C 10.079029 10.984790 10.719868 9.480511 8.422935 29 C 10.824662 11.830414 11.693710 10.510591 9.371503 30 C 10.292298 11.397813 11.423682 10.334742 9.106942 31 C 8.933773 10.062867 10.147782 9.108604 7.848828 32 H 7.726424 8.140428 7.832523 7.055611 6.582498 33 H 9.019324 9.958290 9.980353 9.054468 8.016795 34 H 5.113315 5.994110 5.829348 4.705896 3.525521 35 H 6.797087 8.064159 8.390535 7.529039 6.155325 36 H 2.933258 4.254300 5.276102 5.284496 4.287109 37 H 1.085477 2.134140 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258647 9.048288 8.672606 7.399988 6.420445 42 H 11.903663 12.898415 12.733820 11.531294 10.414150 43 H 11.011566 12.169547 12.280102 11.238609 9.978215 44 H 7.040250 8.188963 8.494829 7.714710 6.486240 45 H 5.352214 6.446497 6.739402 6.015293 4.828183 46 H 6.441301 7.424575 7.300427 6.139727 4.911866 47 H 6.796922 7.949368 8.099226 7.128065 5.817961 48 H 7.831938 8.930473 8.926178 7.808724 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611139 5.560073 6.390676 7.185715 7.225740 33 H 3.025407 3.438833 3.827275 3.878894 3.505793 34 H 3.193729 3.607716 4.993598 5.873769 5.631552 35 H 2.748972 4.031456 4.988176 5.038057 4.081646 36 H 7.280635 8.309340 9.596967 10.010464 9.180825 37 H 8.314900 9.137466 10.505995 11.136367 10.479785 38 H 10.029716 10.623285 12.008921 12.824323 12.346049 39 H 8.121712 8.175744 9.467936 10.592341 10.558354 40 H 5.868462 6.119176 7.467285 8.466222 8.293092 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948757 4.877120 4.928627 4.004481 45 H 3.453037 4.474036 5.692960 6.109529 5.407957 46 H 3.322212 3.670067 4.771205 5.480178 5.254121 47 H 4.008765 4.737805 5.665787 5.992544 5.434381 48 H 2.662392 3.192075 3.949802 4.272446 3.887363 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430690 4.822238 4.808068 0.000000 35 H 2.807472 7.106732 4.793401 3.518987 0.000000 36 H 7.816810 8.631829 8.543857 5.258362 5.204848 37 H 9.100180 8.215359 9.227716 5.649259 6.812178 38 H 10.996806 8.904237 10.812709 7.019763 8.936639 39 H 9.407909 7.081232 9.301184 4.984542 8.066288 40 H 7.091791 6.215284 7.405724 2.731332 5.606512 41 H 3.368342 5.172688 3.973063 3.164633 4.516601 42 H 3.389504 7.965433 4.643322 6.927122 6.047153 43 H 2.133472 8.032132 4.069598 6.551268 4.550150 44 H 2.775168 5.156291 2.734510 3.611919 2.594813 45 H 4.087953 4.572746 3.812815 2.518247 3.038810 46 H 4.258872 7.272828 6.122210 2.676364 3.059560 47 H 4.440078 8.507062 6.783143 3.933826 2.523646 48 H 3.086972 7.800565 5.644995 3.769886 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718783 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754572 4.294940 4.956053 2.478379 0.000000 41 H 8.218189 8.812498 10.093449 7.335963 5.439489 42 H 11.075724 12.220308 13.896832 11.572398 9.489735 43 H 9.680612 11.114270 13.085602 11.515859 9.207510 44 H 6.009824 7.058660 8.999951 8.225990 6.039476 45 H 4.786950 5.462731 7.270671 6.585722 4.512082 46 H 5.816203 6.879732 8.452523 6.364835 4.026441 47 H 5.399151 6.987032 8.883116 7.543823 5.152038 48 H 6.713364 8.115236 9.923416 8.071542 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925581 4.483952 0.000000 45 H 4.548287 7.165860 6.054863 1.776249 0.000000 46 H 3.505811 6.443046 6.090445 4.754889 4.373842 47 H 4.904111 6.914494 6.016782 4.936838 4.823156 48 H 3.546363 5.176242 4.590444 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340542 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084541747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710387948 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000013 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000846 -0.000000603 2 9 -0.000000171 -0.000000313 -0.000000211 3 9 0.000000747 0.000000855 0.000000437 4 8 0.000000228 0.000000223 0.000000118 5 7 -0.000000471 0.000000222 0.000000338 6 7 -0.000000504 0.000000408 0.000000584 7 7 -0.000000561 0.000000606 0.000000798 8 7 0.000000046 -0.000000204 -0.000000475 9 7 -0.000000214 0.000000291 0.000000331 10 6 -0.000000766 0.000000499 0.000000671 11 6 -0.000000680 0.000000465 0.000000392 12 6 -0.000000366 -0.000000122 0.000000037 13 6 -0.000000004 -0.000000096 0.000000037 14 6 0.000000197 -0.000000240 -0.000000226 15 6 0.000000692 -0.000000210 -0.000000247 16 6 0.000000232 -0.000000480 -0.000000351 17 6 -0.000000364 -0.000000666 -0.000000648 18 6 -0.000000107 -0.000000459 -0.000000260 19 6 0.000000021 0.000000067 0.000000348 20 6 0.000000079 -0.000000250 -0.000000401 21 6 -0.000000582 -0.000000417 -0.000000207 22 6 -0.000000388 -0.000000253 0.000000091 23 6 -0.000000146 0.000000022 0.000000059 24 6 0.000000104 0.000000214 -0.000000101 25 6 0.000000098 0.000000069 -0.000000172 26 6 0.000000013 0.000000038 0.000000186 27 6 0.000000557 0.000000442 0.000000246 28 6 0.000000576 0.000000633 0.000000042 29 6 0.000000492 0.000000362 0.000000088 30 6 0.000000331 0.000000146 -0.000000134 31 6 0.000000251 0.000000059 -0.000000145 32 1 -0.000000933 0.000000781 0.000000847 33 1 -0.000000569 0.000000330 0.000000303 34 1 0.000000163 0.000000147 0.000000112 35 1 0.000000183 -0.000000544 -0.000000395 36 1 -0.000000289 -0.000000953 -0.000000640 37 1 -0.000000562 -0.000000650 -0.000000325 38 1 -0.000000550 -0.000000389 -0.000000042 39 1 0.000000237 0.000000380 0.000000267 40 1 0.000000225 0.000000108 0.000000152 41 1 0.000000519 0.000000521 0.000000341 42 1 0.000000571 0.000000454 0.000000272 43 1 0.000000220 -0.000000100 -0.000000114 44 1 -0.000000379 -0.000000278 -0.000000022 45 1 -0.000000507 -0.000000181 0.000000011 46 1 0.000000745 -0.000000060 -0.000000314 47 1 0.000000808 -0.000000452 -0.000000630 48 1 0.000000792 -0.000000179 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000953 RMS 0.000000414 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 0.000000068 Search for a local minimum. Step number 254 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= -3.41D-11 DEPred=-6.36D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00189 0.00265 0.00374 0.00411 0.00568 Eigenvalues --- 0.00656 0.00859 0.01103 0.01275 0.01542 Eigenvalues --- 0.01599 0.01701 0.01827 0.01853 0.01958 Eigenvalues --- 0.02013 0.02018 0.02077 0.02143 0.02146 Eigenvalues --- 0.02150 0.02192 0.02214 0.02227 0.02269 Eigenvalues --- 0.02313 0.02359 0.02460 0.02519 0.02589 Eigenvalues --- 0.02887 0.03407 0.04002 0.04026 0.04304 Eigenvalues --- 0.04848 0.04974 0.05107 0.05205 0.05332 Eigenvalues --- 0.05505 0.05568 0.05752 0.06278 0.06763 Eigenvalues --- 0.07077 0.07729 0.08474 0.08767 0.10585 Eigenvalues --- 0.11386 0.12208 0.12683 0.13068 0.13749 Eigenvalues --- 0.13967 0.14433 0.14662 0.14974 0.15139 Eigenvalues --- 0.15428 0.15658 0.15788 0.16007 0.16096 Eigenvalues --- 0.16921 0.17743 0.18317 0.18530 0.19212 Eigenvalues --- 0.19671 0.20326 0.20880 0.21877 0.21946 Eigenvalues --- 0.22068 0.22437 0.22856 0.23026 0.23496 Eigenvalues --- 0.23862 0.24712 0.24851 0.26035 0.26720 Eigenvalues --- 0.27122 0.28361 0.28690 0.29031 0.29843 Eigenvalues --- 0.30636 0.32013 0.32691 0.32963 0.33631 Eigenvalues --- 0.33890 0.33996 0.34460 0.34764 0.34888 Eigenvalues --- 0.35083 0.35365 0.35676 0.35783 0.35957 Eigenvalues --- 0.36091 0.36648 0.36918 0.37146 0.37344 Eigenvalues --- 0.37725 0.38396 0.38619 0.40612 0.41773 Eigenvalues --- 0.42618 0.43374 0.43912 0.44581 0.44891 Eigenvalues --- 0.45341 0.45989 0.46892 0.47411 0.47917 Eigenvalues --- 0.48649 0.49023 0.49616 0.50294 0.50677 Eigenvalues --- 0.51502 0.53065 0.54522 0.55893 0.57837 Eigenvalues --- 0.61978 0.64994 1.28799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.89644159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89093651D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 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D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.219536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932653 6.655189 2 9 0 -2.048454 10.786325 2.831784 3 9 0 2.369585 9.510060 -0.033305 4 8 0 1.063260 8.401864 4.432471 5 7 0 1.116161 11.122831 5.115051 6 7 0 2.082066 10.826787 6.007278 7 7 0 2.796597 12.409260 4.554802 8 7 0 -0.504009 7.371631 6.474173 9 7 0 3.790336 4.335403 11.992561 10 6 0 3.063914 11.625416 5.630481 11 6 0 1.562596 12.059149 4.254263 12 6 0 -0.124544 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305737 4.350766 15 6 0 -1.345550 7.084254 3.427065 16 6 0 -1.491309 7.859257 5.778579 17 6 0 -2.204455 7.262021 8.025258 18 6 0 -0.879870 7.033827 7.754590 19 6 0 3.001856 4.798001 11.275759 20 6 0 0.115777 6.469315 8.673839 21 6 0 -0.119567 6.404959 10.053564 22 6 0 0.820877 5.856416 10.908801 23 6 0 2.028330 5.364750 10.395356 24 6 0 2.278110 5.434447 9.019405 25 6 0 1.328996 5.981835 8.171421 26 6 0 0.036605 9.654007 2.730894 27 6 0 1.163761 9.344266 1.971468 28 6 0 1.277956 9.821954 0.674979 29 6 0 0.301312 10.612545 0.089008 30 6 0 -0.827806 10.929823 0.836438 31 6 0 -0.939403 10.449646 2.130138 32 1 0 4.007949 11.647164 6.157352 33 1 0 0.960227 12.445488 3.443401 34 1 0 0.944308 8.018628 5.319622 35 1 0 -2.230678 8.930542 4.106712 36 1 0 -2.751816 7.052556 8.932893 37 1 0 -1.038888 6.806134 10.468496 38 1 0 0.634306 5.812737 11.976570 39 1 0 3.215038 5.056889 8.623787 40 1 0 1.516979 6.032244 7.104695 41 1 0 1.949470 8.739796 2.406812 42 1 0 0.429796 10.968731 -0.926753 43 1 0 -1.624429 11.544375 0.431901 44 1 0 -0.941870 11.060914 4.837146 45 1 0 -0.279911 10.058415 6.145530 46 1 0 -0.449793 6.490514 3.621302 47 1 0 -2.227588 6.459938 3.592032 48 1 0 -1.333198 7.398123 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783067 0.000000 5 N 5.422772 3.916800 5.538742 2.805776 0.000000 6 N 5.875159 5.210239 6.189109 3.065655 1.347844 7 N 7.611281 5.392330 5.444117 4.367911 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306236 9 N 9.348537 12.634306 13.168791 9.007109 10.025993 10 C 7.164596 5.888385 6.085662 3.978584 2.076536 11 C 6.596576 4.084508 5.052951 3.695515 1.347943 12 C 4.077572 3.013878 5.791304 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831968 15 C 3.720676 3.814939 5.626803 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715597 6.278314 9.534985 4.988519 5.865291 18 C 2.543125 6.299274 8.794430 4.084575 5.260348 19 C 8.189819 11.518089 12.267771 7.973492 9.028491 20 C 3.982412 7.579583 9.494216 4.756225 5.943144 21 C 4.703172 8.664356 10.843544 6.081397 6.940767 22 C 6.076482 9.888138 11.639471 6.962823 7.835169 23 C 6.764798 10.159786 11.227511 6.761022 7.865696 24 C 6.291201 9.254642 9.928270 5.596552 6.996558 25 C 4.975423 7.937381 8.991592 4.461715 5.984692 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637187 3.612156 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818349 3.615856 2.346953 4.932884 5.117174 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937946 6.962791 6.750976 4.709393 3.118294 33 H 6.803110 3.489850 4.763456 4.164105 2.137322 34 H 4.155320 4.775574 5.736689 0.973682 3.115680 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187439 10.614178 6.052209 6.790015 37 H 4.428950 8.670670 11.367354 6.587791 7.206767 38 H 6.778183 10.749926 12.685365 7.987554 8.689634 39 H 7.116375 9.699386 9.771938 5.778074 7.315201 40 H 4.911493 7.319246 7.985811 3.600242 5.480276 41 H 6.564640 4.511350 2.593063 2.236707 3.702407 42 H 8.854141 4.505729 2.586262 5.975898 6.082617 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157458 2.306817 6.090334 3.354826 2.077632 45 H 3.481519 3.826030 6.745259 2.735478 2.035654 46 H 4.211270 4.651134 5.515678 2.569159 5.112911 47 H 3.483169 4.396327 6.601538 3.912428 5.936566 48 H 4.615690 3.492192 4.898576 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321052 0.000000 9 N 8.993324 11.022474 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702991 0.000000 11 C 2.204910 1.317445 5.583161 11.157972 2.082320 12 C 2.418122 3.593573 3.333820 9.964117 3.456342 13 C 3.285338 4.348504 2.954341 9.976363 4.247250 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693207 6.839946 3.174216 10.358631 6.702280 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929086 7.971741 2.304212 7.761579 7.247749 18 C 5.119835 7.256055 1.376535 6.859498 6.414667 19 C 8.059105 10.156016 6.478417 1.161681 8.859267 20 C 5.473976 7.709489 2.456998 5.391649 6.673748 21 C 6.385310 8.648238 3.727504 4.830126 7.546614 22 C 7.093668 9.338980 4.870023 3.507949 8.134693 23 C 7.006566 9.182996 5.080943 2.591387 7.935515 24 C 6.179699 8.297561 4.239230 3.512034 7.101436 25 C 5.359495 7.519679 2.858687 4.834257 6.427777 26 C 4.036585 4.305301 4.417426 11.320624 4.632348 27 C 4.396466 4.328274 5.191060 11.506950 4.711963 28 C 5.485408 4.904431 6.542946 12.825832 5.567685 29 C 6.184085 5.421987 7.205720 13.902171 6.274217 30 C 5.934269 5.399190 6.674551 13.757641 6.213869 31 C 4.929881 4.865879 5.341759 12.530834 5.446226 32 H 2.098706 2.148565 6.224012 9.357289 1.081327 33 H 3.232983 2.146807 6.088809 12.119040 3.143459 34 H 3.106948 4.826342 1.961942 8.135978 4.195030 35 H 5.080124 6.129907 3.319105 10.934099 6.133263 36 H 6.794885 8.868306 3.346603 7.716491 8.101832 37 H 6.768196 9.004319 4.069459 5.634597 7.966483 38 H 7.929008 10.162297 5.831148 3.484723 8.942208 39 H 6.435951 8.413625 4.879567 3.492871 7.219990 40 H 4.950889 6.986109 2.505176 5.651430 5.987478 41 H 4.163709 4.335487 4.943163 10.708596 4.467754 42 H 7.129581 6.142012 8.281595 14.906473 7.096980 43 H 6.733340 6.106702 7.428068 14.660758 7.000883 44 H 3.250878 3.984205 4.059851 10.900744 4.122420 45 H 2.487659 4.185904 2.716070 9.138247 3.728529 46 H 5.559357 6.814838 2.986332 9.628145 6.538359 47 H 6.593626 7.846260 3.479748 10.549785 7.670556 48 H 6.047745 6.848025 4.177151 11.314932 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821610 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954072 2.511769 1.501186 2.480221 17 C 7.171018 4.752174 4.800034 3.910667 4.681100 18 C 6.593314 4.336873 4.250169 3.666145 4.352801 19 C 10.202801 8.888166 8.893340 8.907450 9.258990 20 C 7.271326 5.300900 5.255676 4.925311 5.481083 21 C 8.272329 6.345571 6.502000 6.139202 6.773106 22 C 9.127263 7.416872 7.563707 7.334290 7.885263 23 C 9.096423 7.600759 7.594314 7.530713 7.930753 24 C 8.191777 6.751618 6.558820 6.582098 6.864914 25 C 7.234116 5.558572 5.305974 5.221482 5.556748 26 C 3.230171 2.504412 1.521249 2.531927 2.999773 27 C 3.569427 3.558453 2.528498 3.625198 3.677371 28 C 4.230524 4.694245 3.802969 4.775324 4.685270 29 C 4.586158 5.051946 4.343663 5.125007 5.128704 30 C 4.320986 4.372156 3.842951 4.418888 4.665598 31 C 3.655462 3.097692 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175450 6.581343 7.545499 33 H 1.081482 2.862226 3.513118 4.834741 5.836069 34 H 4.224107 2.612097 1.920590 2.522134 3.114205 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682670 37 H 8.542751 6.506217 6.797157 6.307360 7.053592 38 H 9.975642 8.282298 8.528562 8.268697 8.867392 39 H 8.417538 7.205648 6.898354 7.057239 7.205213 40 H 6.667131 5.065701 4.582035 4.589946 4.777631 41 H 3.818488 3.793144 2.718167 3.868246 3.826080 42 H 5.414348 6.097516 5.427263 6.178235 6.098912 43 H 5.003256 5.053277 4.690700 5.090461 5.379727 44 H 2.758364 1.091994 2.186480 2.829826 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954833 4.192831 2.758013 2.160460 1.092078 47 H 6.793762 4.714333 3.506118 2.173487 1.093150 48 H 5.798514 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265878 6.742932 27 C 4.873268 7.233878 6.554316 10.517460 7.367863 28 C 6.129253 8.526842 7.908904 11.857001 8.750578 29 C 6.570030 8.971562 8.541871 12.893613 9.534155 30 C 5.856054 8.187005 7.939919 12.698227 9.067047 31 C 4.508419 6.820099 6.580716 11.450633 7.731524 32 H 6.688314 7.830230 6.908315 8.609376 6.949233 33 H 5.700578 7.607690 7.159495 11.135445 7.986565 34 H 2.483600 4.219909 3.197895 7.076829 3.786504 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762350 6.913259 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494981 8.736936 8.632566 13.583275 9.834333 44 H 3.382127 5.117593 4.973203 9.809831 6.076315 45 H 2.537407 3.880343 3.478097 8.047435 4.408010 46 H 2.758995 4.803008 4.190969 8.565582 5.084137 47 H 2.698368 4.505260 4.412775 9.441864 5.596089 48 H 3.433132 5.713485 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006035 7.897747 6.689878 27 C 8.695213 9.599927 9.356597 8.136453 7.054974 28 C 10.079027 10.984786 10.719863 9.480505 8.422931 29 C 10.824661 11.830411 11.693705 10.510586 9.371500 30 C 10.292298 11.397812 11.423679 10.334738 9.106940 31 C 8.933773 10.062866 10.147780 9.108601 7.848826 32 H 7.726420 8.140421 7.832515 7.055603 6.582493 33 H 9.019323 9.958287 9.980349 9.054464 8.016793 34 H 5.113312 5.994107 5.829343 4.705891 3.525517 35 H 6.797087 8.064158 8.390534 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048282 8.672599 7.399981 6.420440 42 H 11.903661 12.898412 12.733815 11.531288 10.414147 43 H 11.011567 12.169546 12.280100 11.238606 9.978214 44 H 7.040249 8.188960 8.494825 7.714706 6.486237 45 H 5.352212 6.446494 6.739398 6.015290 4.828180 46 H 6.441301 7.424576 7.300427 6.139727 4.911866 47 H 6.796924 7.949371 8.099228 7.128066 5.817962 48 H 7.831939 8.930473 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560069 6.390670 7.185707 7.225733 33 H 3.025410 3.438836 3.827276 3.878892 3.505789 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596967 10.010465 9.180828 37 H 8.314900 9.137465 10.505995 11.136367 10.479786 38 H 10.029713 10.623281 12.008917 12.824320 12.346048 39 H 8.121707 8.175738 9.467929 10.592335 10.558349 40 H 5.868459 6.119173 7.467281 8.466219 8.293090 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877119 4.928626 4.004480 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670069 4.771208 5.480182 5.254124 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192079 3.949807 4.272452 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822236 4.808071 0.000000 35 H 2.807475 7.106731 4.793402 3.518988 0.000000 36 H 7.816812 8.631829 8.543857 5.258361 5.204848 37 H 9.100182 8.215358 9.227716 5.649258 6.812178 38 H 10.996805 8.904230 10.812705 7.019760 8.936639 39 H 9.407906 7.081224 9.301181 4.984538 8.066286 40 H 7.091789 6.215281 7.405724 2.731329 5.606511 41 H 3.368342 5.172685 3.973069 3.164631 4.516601 42 H 3.389504 7.965425 4.643320 6.927122 6.047157 43 H 2.133472 8.032125 4.069593 6.551269 4.550154 44 H 2.775166 5.156291 2.734509 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518247 3.038810 46 H 4.258875 7.272829 6.122215 2.676367 3.059560 47 H 4.440082 8.507062 6.783145 3.933829 2.523646 48 H 3.086976 7.800565 5.644999 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812496 10.093444 7.335955 5.439484 42 H 11.075726 12.220309 13.896829 11.572392 9.489732 43 H 9.680615 11.114272 13.085601 11.515855 9.207509 44 H 6.009824 7.058659 8.999948 8.225986 6.039473 45 H 4.786951 5.462730 7.270668 6.585718 4.512080 46 H 5.816202 6.879732 8.452524 6.364835 4.026441 47 H 5.399150 6.987033 8.883119 7.543825 5.152039 48 H 6.713363 8.115236 9.923416 8.071541 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925580 4.483951 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505812 6.443050 6.090448 4.754889 4.373843 47 H 4.904112 6.914500 6.016787 4.936837 4.823156 48 H 3.546365 5.176248 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085601499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711447686 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000005 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000823 -0.000000631 2 9 -0.000000070 -0.000000353 -0.000000231 3 9 0.000000719 0.000000859 0.000000468 4 8 0.000000273 0.000000227 0.000000109 5 7 -0.000000606 0.000000286 0.000000287 6 7 -0.000000512 0.000000310 0.000000565 7 7 -0.000000777 0.000000496 0.000000774 8 7 0.000000095 -0.000000242 -0.000000258 9 7 -0.000000138 0.000000274 0.000000389 10 6 -0.000000720 0.000000726 0.000000647 11 6 -0.000000427 0.000000427 0.000000399 12 6 -0.000000387 -0.000000143 0.000000047 13 6 -0.000000053 -0.000000087 0.000000008 14 6 0.000000256 -0.000000308 -0.000000290 15 6 0.000000646 -0.000000198 -0.000000382 16 6 0.000000084 -0.000000438 -0.000000362 17 6 -0.000000233 -0.000000780 -0.000000461 18 6 -0.000000055 -0.000000436 -0.000000316 19 6 -0.000000116 0.000000105 0.000000299 20 6 -0.000000022 -0.000000318 -0.000000301 21 6 -0.000000417 -0.000000402 -0.000000318 22 6 -0.000000466 -0.000000258 -0.000000002 23 6 -0.000000152 0.000000022 0.000000014 24 6 -0.000000001 0.000000225 -0.000000109 25 6 0.000000032 0.000000085 0.000000034 26 6 0.000000125 0.000000239 0.000000153 27 6 0.000000471 0.000000411 0.000000123 28 6 0.000000540 0.000000640 0.000000069 29 6 0.000000420 0.000000403 0.000000224 30 6 0.000000370 0.000000019 -0.000000074 31 6 0.000000174 -0.000000009 -0.000000230 32 1 -0.000000860 0.000000766 0.000000868 33 1 -0.000000525 0.000000260 0.000000409 34 1 0.000000107 0.000000137 0.000000085 35 1 0.000000166 -0.000000474 -0.000000437 36 1 -0.000000258 -0.000000937 -0.000000670 37 1 -0.000000533 -0.000000644 -0.000000351 38 1 -0.000000541 -0.000000405 -0.000000058 39 1 0.000000262 0.000000395 0.000000273 40 1 0.000000263 0.000000141 0.000000056 41 1 0.000000581 0.000000518 0.000000359 42 1 0.000000570 0.000000445 0.000000259 43 1 0.000000250 -0.000000113 -0.000000100 44 1 -0.000000477 -0.000000195 -0.000000061 45 1 -0.000000469 -0.000000214 0.000000029 46 1 0.000000816 -0.000000065 -0.000000286 47 1 0.000000817 -0.000000423 -0.000000606 48 1 0.000000809 -0.000000150 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000937 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000042 Search for a local minimum. Step number 255 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 160 161 162 163 164 166 167 168 169 170 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 228 229 231 234 236 238 240 241 242 243 244 246 247 249 251 252 253 254 255 DE= -2.68D-11 DEPred=-2.22D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00018 0.00091 0.00211 0.00345 0.00609 Eigenvalues --- 0.00660 0.00751 0.00850 0.00990 0.01201 Eigenvalues --- 0.01464 0.01544 0.01794 0.01830 0.01895 Eigenvalues --- 0.01914 0.02026 0.02034 0.02055 0.02121 Eigenvalues --- 0.02142 0.02164 0.02186 0.02216 0.02244 Eigenvalues --- 0.02262 0.02324 0.02395 0.02481 0.02551 Eigenvalues --- 0.02787 0.03098 0.03684 0.04110 0.04291 Eigenvalues --- 0.04515 0.04649 0.04957 0.05055 0.05223 Eigenvalues --- 0.05423 0.05489 0.05584 0.05924 0.06322 Eigenvalues --- 0.06782 0.07549 0.08198 0.08734 0.09940 Eigenvalues --- 0.11049 0.12198 0.12836 0.13355 0.13519 Eigenvalues --- 0.13631 0.14224 0.14703 0.14851 0.15006 Eigenvalues --- 0.15323 0.15577 0.15728 0.16013 0.16037 Eigenvalues --- 0.16625 0.17354 0.18247 0.18483 0.18762 Eigenvalues --- 0.19632 0.19789 0.21150 0.21276 0.21767 Eigenvalues --- 0.21919 0.22115 0.22310 0.22417 0.23046 Eigenvalues --- 0.23159 0.24122 0.24735 0.25090 0.25710 Eigenvalues --- 0.26798 0.27003 0.28362 0.28600 0.29439 Eigenvalues --- 0.29608 0.31610 0.31993 0.32459 0.32747 Eigenvalues --- 0.33511 0.33820 0.34307 0.34444 0.34630 Eigenvalues --- 0.34935 0.35151 0.35190 0.35631 0.35774 Eigenvalues --- 0.35941 0.36047 0.36207 0.37017 0.37079 Eigenvalues --- 0.37275 0.37925 0.39044 0.39730 0.40580 Eigenvalues --- 0.41591 0.42640 0.43235 0.43838 0.44301 Eigenvalues --- 0.45218 0.46023 0.46399 0.46924 0.47269 Eigenvalues --- 0.48433 0.48778 0.49143 0.50187 0.50838 Eigenvalues --- 0.51161 0.52538 0.53909 0.55091 0.58993 Eigenvalues --- 0.62989 0.67734 1.26855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.46555089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75779068D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00001 0.00001 2.56033 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00001 0.00001 2.71969 R10 2.49545 0.00000 0.00000 -0.00001 -0.00001 2.49544 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00001 0.00001 2.46129 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 -0.00001 -0.00001 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00001 0.00001 2.59097 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00002 0.00002 2.70178 R33 2.64775 0.00000 0.00000 0.00001 0.00001 2.64776 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00001 0.00001 2.64596 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00001 -0.00001 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00001 -0.00001 2.10021 A5 2.26390 0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 -0.00000 0.00000 -0.00001 -0.00001 1.96239 A9 2.01405 0.00000 0.00000 0.00001 0.00001 2.01406 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 -0.00001 -0.00001 2.14881 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21157 0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 -0.00002 -0.00002 1.95208 A16 1.91235 -0.00000 0.00000 0.00001 0.00001 1.91236 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00001 0.00001 1.92672 A19 1.91590 0.00000 0.00000 -0.00001 -0.00001 1.91589 A20 1.89999 0.00000 0.00000 0.00001 0.00001 1.90000 A21 1.92009 0.00000 0.00000 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2.09831 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00001 -0.00001 2.08875 A62 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09639 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 -0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 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3.13150 -0.00000 0.00000 -0.00002 -0.00002 3.13148 D12 -3.06207 -0.00000 0.00000 0.00003 0.00003 -3.06204 D13 0.08158 -0.00000 0.00000 0.00003 0.00003 0.08161 D14 -1.59785 -0.00000 0.00000 -0.00002 -0.00002 -1.59787 D15 2.54298 -0.00000 0.00000 -0.00002 -0.00002 2.54296 D16 0.49280 -0.00000 0.00000 -0.00004 -0.00004 0.49276 D17 1.44375 -0.00000 0.00000 -0.00007 -0.00007 1.44368 D18 -0.69861 -0.00000 0.00000 -0.00008 -0.00008 -0.69868 D19 -2.74879 -0.00000 0.00000 -0.00009 -0.00009 -2.74888 D20 -0.00461 -0.00000 0.00000 -0.00002 -0.00002 -0.00463 D21 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D22 -0.00233 0.00000 0.00000 0.00001 0.00001 -0.00233 D23 -3.13646 -0.00000 0.00000 -0.00001 -0.00001 -3.13646 D24 0.00853 -0.00000 0.00000 0.00001 0.00001 0.00854 D25 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13521 D26 -0.00698 0.00000 0.00000 0.00001 0.00001 -0.00697 D27 -3.13765 0.00000 0.00000 0.00001 0.00001 -3.13764 D28 0.01338 -0.00000 0.00000 -0.00001 -0.00001 0.01337 D29 -3.14087 -0.00000 0.00000 0.00002 0.00002 -3.14085 D30 0.88567 0.00000 0.00000 -0.00001 -0.00001 0.88566 D31 3.00945 0.00000 0.00000 -0.00001 -0.00001 3.00944 D32 -1.15990 0.00000 0.00000 -0.00001 -0.00001 -1.15991 D33 3.01983 -0.00000 0.00000 -0.00001 -0.00001 3.01983 D34 -1.13957 -0.00000 0.00000 -0.00000 -0.00000 -1.13957 D35 0.97427 -0.00000 0.00000 -0.00001 -0.00001 0.97426 D36 -1.16879 -0.00000 0.00000 0.00001 0.00001 -1.16879 D37 0.95499 0.00000 0.00000 0.00001 0.00001 0.95500 D38 3.06883 -0.00000 0.00000 0.00000 0.00000 3.06883 D39 -1.01890 -0.00000 0.00000 0.00004 0.00004 -1.01886 D40 1.10532 -0.00000 0.00000 0.00002 0.00002 1.10534 D41 -3.11269 -0.00000 0.00000 0.00004 0.00004 -3.11265 D42 -3.13866 -0.00000 0.00000 0.00004 0.00004 -3.13862 D43 -1.01444 -0.00000 0.00000 0.00002 0.00002 -1.01442 D44 1.05073 -0.00000 0.00000 0.00004 0.00004 1.05077 D45 1.04332 -0.00000 0.00000 0.00005 0.00005 1.04337 D46 -3.11565 -0.00000 0.00000 0.00003 0.00003 -3.11561 D47 -1.05047 0.00000 0.00000 0.00005 0.00005 -1.05042 D48 -0.03800 -0.00000 0.00000 -0.00000 -0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 0.00003 0.00003 3.13871 D50 2.03994 -0.00000 0.00000 -0.00000 -0.00000 2.03993 D51 -1.06657 -0.00000 0.00000 0.00003 0.00003 -1.06654 D52 -2.13566 0.00000 0.00000 -0.00001 -0.00001 -2.13566 D53 1.04102 -0.00000 0.00000 0.00002 0.00002 1.04105 D54 0.99649 0.00000 0.00000 0.00001 0.00001 0.99650 D55 3.09549 0.00000 0.00000 0.00000 0.00000 3.09550 D56 -1.08990 0.00000 0.00000 0.00001 0.00001 -1.08989 D57 -1.13173 -0.00000 0.00000 0.00003 0.00003 -1.13169 D58 0.96728 -0.00000 0.00000 0.00003 0.00003 0.96730 D59 3.06507 0.00000 0.00000 0.00003 0.00003 3.06510 D60 3.07719 -0.00000 0.00000 0.00001 0.00001 3.07720 D61 -1.10699 -0.00000 0.00000 0.00000 0.00000 -1.10699 D62 0.99080 -0.00000 0.00000 0.00001 0.00001 0.99081 D63 2.36184 -0.00000 0.00000 -0.00010 -0.00010 2.36174 D64 -0.79164 -0.00000 0.00000 -0.00009 -0.00009 -0.79173 D65 -1.78413 -0.00000 0.00000 -0.00012 -0.00012 -1.78425 D66 1.34558 -0.00000 0.00000 -0.00011 -0.00011 1.34547 D67 0.30014 -0.00000 0.00000 -0.00010 -0.00010 0.30004 D68 -2.85334 -0.00000 0.00000 -0.00009 -0.00009 -2.85343 D69 -0.01351 0.00000 0.00000 0.00000 0.00000 -0.01351 D70 -3.14139 0.00000 0.00000 -0.00003 -0.00003 -3.14142 D71 3.10044 -0.00000 0.00000 0.00002 0.00002 3.10046 D72 -0.02744 0.00000 0.00000 -0.00001 -0.00001 -0.02745 D73 2.87459 0.00000 0.00000 -0.00003 -0.00003 2.87456 D74 -0.26742 0.00000 0.00000 0.00001 0.00001 -0.26741 D75 -0.28139 -0.00000 0.00000 0.00001 0.00001 -0.28138 D76 2.85978 -0.00000 0.00000 0.00005 0.00005 2.85983 D77 3.12869 -0.00000 0.00000 0.00005 0.00005 3.12874 D78 -0.03515 -0.00000 0.00000 0.00004 0.00004 -0.03511 D79 -0.01249 -0.00000 0.00000 0.00001 0.00001 -0.01248 D80 3.10686 -0.00000 0.00000 0.00000 0.00000 3.10686 D81 -3.13190 0.00000 0.00000 -0.00005 -0.00005 -3.13195 D82 0.00364 0.00000 0.00000 -0.00004 -0.00004 0.00360 D83 0.00929 0.00000 0.00000 -0.00001 -0.00001 0.00928 D84 -3.13836 -0.00000 0.00000 0.00000 0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 0.00000 0.00000 0.00648 D86 3.13770 -0.00000 0.00000 -0.00001 -0.00001 3.13769 D87 -3.11310 -0.00000 0.00000 0.00001 0.00001 -3.11309 D88 0.01812 -0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 0.00000 0.00000 -0.00003 -0.00003 3.14125 D90 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D91 0.00996 0.00000 0.00000 -0.00002 -0.00002 0.00995 D92 -3.12843 0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 0.00000 0.00000 0.00002 0.00002 3.13879 D94 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D95 -0.00603 -0.00000 0.00000 0.00001 0.00001 -0.00602 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 -0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 0.00000 0.00000 -0.00001 -0.00001 -3.13562 D99 3.13955 -0.00000 0.00000 0.00001 0.00001 3.13957 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 0.00005 0.00005 -3.10969 D102 0.01954 -0.00000 0.00000 0.00002 0.00002 0.01956 D103 -0.00144 0.00000 0.00000 0.00002 0.00002 -0.00142 D104 3.12784 0.00000 0.00000 -0.00001 -0.00001 3.12784 D105 -0.02519 0.00000 0.00000 -0.00003 -0.00003 -0.02522 D106 3.10742 0.00000 0.00000 -0.00004 -0.00004 3.10738 D107 -3.13269 -0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 D109 -3.14120 -0.00000 0.00000 -0.00002 -0.00002 -3.14122 D110 0.00206 -0.00000 0.00000 -0.00001 -0.00001 0.00205 D111 0.01284 0.00000 0.00000 0.00001 0.00001 0.01285 D112 -3.12708 -0.00000 0.00000 0.00002 0.00002 -3.12706 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14099 D114 -0.00160 0.00000 0.00000 0.00001 0.00001 -0.00159 D115 -0.00107 -0.00000 0.00000 -0.00001 -0.00001 -0.00108 D116 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13832 D117 -0.00046 0.00000 0.00000 0.00001 0.00001 -0.00044 D118 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00001 0.00001 -3.13981 D120 0.00184 -0.00000 0.00000 -0.00001 -0.00001 0.00183 D121 3.13380 0.00000 0.00000 -0.00002 -0.00002 3.13378 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 -0.00000 0.00000 0.00001 0.00001 -3.14061 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.406608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989576 7.932767 6.655208 2 9 0 -2.048479 10.786305 2.831804 3 9 0 2.369603 9.510185 -0.033281 4 8 0 1.063259 8.401860 4.432479 5 7 0 1.116134 11.122805 5.115045 6 7 0 2.082015 10.826763 6.007299 7 7 0 2.796622 12.409157 4.554770 8 7 0 -0.504029 7.371577 6.474150 9 7 0 3.790435 4.335562 11.992547 10 6 0 3.063884 11.625354 5.630493 11 6 0 1.562617 12.059062 4.254218 12 6 0 -0.124580 10.393483 5.118199 13 6 0 -0.076269 9.167860 4.167950 14 6 0 -1.366545 8.305703 4.350747 15 6 0 -1.345478 7.084198 3.427081 16 6 0 -1.491319 7.859254 5.778571 17 6 0 -2.204461 7.262097 8.025268 18 6 0 -0.879893 7.033809 7.754577 19 6 0 3.001894 4.798069 11.275751 20 6 0 0.115745 6.469272 8.673824 21 6 0 -0.119571 6.404982 10.053559 22 6 0 0.820886 5.856467 10.908802 23 6 0 2.028325 5.364768 10.395347 24 6 0 2.278071 5.434391 9.019380 25 6 0 1.328943 5.981748 8.171396 26 6 0 0.036586 9.654000 2.730892 27 6 0 1.163749 9.344287 1.971463 28 6 0 1.277957 9.822035 0.674997 29 6 0 0.301319 10.612648 0.089050 30 6 0 -0.827812 10.929880 0.836474 31 6 0 -0.939420 10.449651 2.130152 32 1 0 4.007911 11.647100 6.157379 33 1 0 0.960287 12.445380 3.443321 34 1 0 0.944290 8.018602 5.319618 35 1 0 -2.230684 8.930483 4.106645 36 1 0 -2.751808 7.052691 8.932924 37 1 0 -1.038877 6.806194 10.468488 38 1 0 0.634347 5.812841 11.976579 39 1 0 3.214989 5.056807 8.623764 40 1 0 1.516895 6.032110 7.104662 41 1 0 1.949463 8.739811 2.406798 42 1 0 0.429813 10.968883 -0.926690 43 1 0 -1.624432 11.544449 0.431957 44 1 0 -0.941905 11.060893 4.837137 45 1 0 -0.279944 10.058386 6.145520 46 1 0 -0.449717 6.490482 3.621378 47 1 0 -2.227511 6.459867 3.592032 48 1 0 -1.333087 7.398033 2.380240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862794 0.000000 3 F 8.714638 5.418177 0.000000 4 O 4.646078 4.234461 4.783088 0.000000 5 N 5.422665 3.916784 5.538681 2.805751 0.000000 6 N 5.875035 5.210220 6.189078 3.065628 1.347844 7 N 7.611176 5.392334 5.443950 4.367830 2.189212 8 N 2.554537 5.226125 7.428193 2.772416 4.306252 9 N 9.348562 12.634248 13.168751 9.007047 10.025896 10 C 7.164469 5.888372 6.085582 3.978524 2.076530 11 C 6.596478 4.084506 5.052786 3.695438 1.347942 12 C 4.077465 3.013852 5.791278 2.418209 1.439198 13 C 4.024831 2.879977 4.873378 1.398304 2.478029 14 C 2.843212 2.987576 5.884664 2.433078 3.831959 15 C 3.720744 3.814992 5.626841 2.923880 5.021863 16 C 1.737432 4.190644 7.170071 2.938070 4.229639 17 C 1.715596 6.278252 9.534997 4.988505 5.865220 18 C 2.543128 6.299247 8.794452 4.084573 5.260336 19 C 8.189840 11.518051 12.267764 7.973455 9.028437 20 C 3.982418 7.579568 9.494246 4.756226 5.943152 21 C 4.703174 8.664319 10.843551 6.081377 6.940730 22 C 6.076489 9.888097 11.639474 6.962796 7.835120 23 C 6.764806 10.159753 11.227521 6.760996 7.865664 24 C 6.291209 9.254628 9.928300 5.596544 6.996570 25 C 4.975431 7.937380 8.991638 4.461730 5.984734 26 C 5.246004 2.374826 3.619986 2.348895 3.001167 27 C 6.417162 3.624640 2.345336 2.637208 3.612133 28 C 7.585782 4.080051 1.338132 4.022644 4.629495 29 C 7.818323 3.615855 2.346953 4.932901 5.117110 30 C 6.893009 2.343498 3.604923 4.785215 4.703436 31 C 5.569019 1.354867 4.063578 3.674898 3.686194 32 H 7.937816 6.962778 6.750905 4.709335 3.118288 33 H 6.803036 3.489864 4.763224 4.164023 2.137324 34 H 4.155295 4.775570 5.736712 0.973682 3.115679 35 H 2.840163 2.258870 6.215921 3.351965 4.126055 36 H 2.453377 7.187365 10.614186 6.052189 6.789919 37 H 4.428939 8.670613 11.367341 6.587756 7.206702 38 H 6.778194 10.749876 12.685354 7.987517 8.689562 39 H 7.116389 9.699384 9.771984 5.778078 7.315233 40 H 4.911496 7.319262 7.985884 3.600287 5.480362 41 H 6.564634 4.511354 2.593063 2.236729 3.702392 42 H 8.854117 4.505723 2.586265 5.975915 6.082540 43 H 7.323709 2.552227 4.506328 5.753583 5.442407 44 H 4.157344 2.306787 6.090300 3.354831 2.077641 45 H 3.481400 3.826003 6.745235 2.735466 2.035657 46 H 4.211318 4.651190 5.515768 2.569114 5.112861 47 H 3.483278 4.396370 6.601574 3.912397 5.936541 48 H 4.615761 3.492290 4.898590 3.310865 5.229892 6 7 8 9 10 6 N 0.000000 7 N 2.263731 0.000000 8 N 4.340954 6.321039 0.000000 9 N 8.993196 11.022302 7.623156 0.000000 10 C 1.320529 1.357556 5.615726 9.702817 0.000000 11 C 2.204910 1.317446 5.583157 11.157838 2.082316 12 C 2.418117 3.593580 3.333841 9.964055 3.456336 13 C 3.285324 4.348464 2.954347 9.976313 4.247220 14 C 4.581754 5.849095 2.474948 10.037608 5.682124 15 C 5.693156 6.839873 3.174154 10.358562 6.702209 16 C 4.650499 6.370694 1.302459 8.884077 5.912302 17 C 5.928989 7.971663 2.304218 7.761616 7.247649 18 C 5.119803 7.256025 1.376537 6.859511 6.414624 19 C 8.059027 10.155905 6.478411 1.161682 8.859153 20 C 5.473965 7.709471 2.456998 5.391659 6.673722 21 C 6.385244 8.648178 3.727504 4.830147 7.546534 22 C 7.093590 9.338898 4.870020 3.507972 8.134595 23 C 7.006514 9.182921 5.080934 2.591398 7.935436 24 C 6.179705 8.297530 4.239218 3.512035 7.101414 25 C 5.359534 7.519685 2.858681 4.834259 6.427791 26 C 4.036582 4.305255 4.417432 11.320575 4.632328 27 C 4.396466 4.328184 5.191075 11.506908 4.711930 28 C 5.485383 4.904302 6.542965 12.825789 5.567624 29 C 6.184043 5.421866 7.205735 13.902121 6.274148 30 C 5.934235 5.399120 6.674559 13.757586 6.213823 31 C 4.929863 4.865844 5.341762 12.530780 5.446201 32 H 2.098702 2.148560 6.223989 9.357086 1.081326 33 H 3.232983 2.146801 6.088811 12.118916 3.143452 34 H 3.106942 4.826292 1.961941 8.135926 4.194994 35 H 5.080131 6.129909 3.319127 10.934103 6.133261 36 H 6.794758 8.868204 3.346605 7.716542 8.101702 37 H 6.768098 9.004239 4.069454 5.634628 7.966376 38 H 7.928901 10.162189 5.831148 3.484751 8.942078 39 H 6.435986 8.413608 4.879559 3.492854 7.219994 40 H 4.950986 6.986157 2.505165 5.651431 5.987548 41 H 4.163717 4.335385 4.943182 10.708556 4.467718 42 H 7.129528 6.141871 8.281612 14.906422 7.096897 43 H 6.733295 6.106637 7.428072 14.660698 7.000831 44 H 3.250875 3.984236 4.059877 10.900689 4.122424 45 H 2.487641 4.185913 2.716091 9.138184 3.728515 46 H 5.559282 6.814738 2.986233 9.628034 6.538260 47 H 6.593580 7.846198 3.479685 10.549739 7.670492 48 H 6.047699 6.847952 4.177096 11.314842 6.911421 11 12 13 14 15 11 C 0.000000 12 C 2.523341 0.000000 13 C 3.324521 1.551599 0.000000 14 C 4.762038 2.547603 1.562543 0.000000 15 C 5.821550 3.911757 2.549789 1.531561 0.000000 16 C 5.411891 2.954045 2.511756 1.501189 2.480220 17 C 7.170953 4.752108 4.800004 3.910668 4.681114 18 C 6.593295 4.336865 4.250162 3.666143 4.352761 19 C 10.202718 8.888135 8.893312 8.907438 9.258923 20 C 7.271321 5.300911 5.255678 4.925308 5.481024 21 C 8.272287 6.345545 6.501982 6.139198 6.773064 22 C 9.127203 7.416839 7.563683 7.334283 7.885215 23 C 9.096368 7.600741 7.594294 7.530700 7.930682 24 C 8.191759 6.751633 6.558818 6.582082 6.864822 25 C 7.234130 5.558610 5.305988 5.221474 5.556658 26 C 3.230111 2.504405 1.521251 2.531918 2.999777 27 C 3.569323 3.558448 2.528503 3.625195 3.677370 28 C 4.230383 4.694220 3.802972 4.775331 4.685310 29 C 4.586023 5.051906 4.343663 5.125019 5.128776 30 C 4.320900 4.372119 3.842949 4.418896 4.665672 31 C 3.655414 3.097667 2.557467 3.116085 3.629488 32 H 3.125891 4.441726 5.175421 6.581308 7.545421 33 H 1.081479 2.862242 3.513071 4.834717 5.836016 34 H 4.224064 2.612108 1.920592 2.522122 3.114137 35 H 4.919239 2.756680 2.168319 1.093925 2.157352 36 H 8.097426 5.710984 5.859814 4.948267 5.682699 37 H 8.542690 6.506164 6.797122 6.307349 7.053560 38 H 9.975562 8.282248 8.528530 8.268692 8.867355 39 H 8.417532 7.205679 6.898363 7.057227 7.205115 40 H 6.667179 5.065772 4.582072 4.589935 4.777518 41 H 3.818381 3.793149 2.718175 3.868242 3.826052 42 H 5.414198 6.097468 5.427261 6.178249 6.098996 43 H 5.003178 5.053231 4.690696 5.090470 5.379816 44 H 2.758400 1.091995 2.186484 2.829835 4.238542 45 H 3.312817 1.091703 2.178371 2.733826 4.167861 46 H 5.954751 4.192803 2.757998 2.160458 1.092079 47 H 6.793714 4.714322 3.506101 2.173481 1.093151 48 H 5.798456 4.234339 2.812078 2.169765 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431628 0.000000 18 C 2.227061 1.371083 0.000000 19 C 7.731676 6.613865 5.697848 0.000000 20 C 3.591266 2.536247 1.467996 4.229988 0.000000 21 C 4.719335 3.032388 2.501766 3.717455 1.401133 22 C 5.972999 4.409455 3.771992 2.451867 2.422371 23 C 6.318621 5.208993 4.268149 1.429719 2.800274 24 C 5.530923 4.941848 3.759070 2.453576 2.421992 25 C 4.147833 3.761062 2.481839 3.719796 1.400701 26 C 3.852786 6.226870 5.739577 10.265853 6.742937 27 C 4.873273 7.233873 6.554326 10.517445 7.367881 28 C 6.129263 8.526840 7.908917 11.856989 8.750599 29 C 6.570036 8.971548 8.541876 12.893592 9.534167 30 C 5.856049 8.186974 7.939913 12.698199 9.067049 31 C 4.508405 6.820060 6.580705 11.450603 7.731522 32 H 6.688258 7.830122 6.908265 8.609241 6.949198 33 H 5.700554 7.607646 7.159489 11.135371 7.986568 34 H 2.483591 4.219890 3.197887 7.076799 3.786503 35 H 2.118851 4.259085 4.327749 9.790444 5.694068 36 H 3.491320 1.080407 2.211996 6.608877 2.937749 37 H 4.827935 2.745133 2.728076 4.583893 2.160437 38 H 6.864515 5.076617 4.648548 2.669494 3.407058 39 H 6.172371 5.881491 4.629479 2.673087 3.406300 40 H 3.761161 4.026025 2.677757 4.596310 2.148628 41 H 4.897267 7.141844 6.286051 9.762340 6.913284 42 H 7.636823 10.040777 9.621046 13.913810 10.607309 43 H 6.494972 8.736895 8.632553 13.583240 9.834328 44 H 3.382107 5.117526 4.973199 9.809805 6.076329 45 H 2.537373 3.880264 3.478084 8.047401 4.408019 46 H 2.758977 4.802996 4.190893 8.565472 5.084035 47 H 2.698373 4.505296 4.412739 9.441811 5.596030 48 H 3.433135 5.713502 5.405695 10.231422 6.524639 21 22 23 24 25 21 C 0.000000 22 C 1.384475 0.000000 23 C 2.410877 1.401183 0.000000 24 C 2.785725 2.423108 1.400180 0.000000 25 C 2.412438 2.786971 2.411588 1.385468 0.000000 26 C 8.012613 9.050669 9.006021 7.897749 6.689896 27 C 8.695212 9.599921 9.356596 8.136470 7.055008 28 C 10.079026 10.984781 10.719864 9.480526 8.422969 29 C 10.824649 11.830394 11.693697 10.510599 9.371529 30 C 10.292276 11.397785 11.423661 10.334740 9.106958 31 C 8.933749 10.062838 10.147758 9.108598 7.848838 32 H 7.726327 8.140306 7.832421 7.055576 6.582503 33 H 9.019298 9.958243 9.980302 9.054444 8.016803 34 H 5.113293 5.994083 5.829321 4.705886 3.525531 35 H 6.797112 8.064180 8.390545 7.529044 6.155338 36 H 2.933261 4.254315 5.276120 5.284511 4.287117 37 H 1.085477 2.134146 3.389807 3.870905 3.400429 38 H 2.148728 1.084827 2.155050 3.404421 3.871745 39 H 3.870553 3.404788 2.154418 1.084848 2.148795 40 H 3.393089 3.871273 3.396397 2.145414 1.084336 41 H 8.258649 9.048284 8.672603 7.400002 6.420479 42 H 11.903650 12.898396 12.733808 11.531304 10.414179 43 H 11.011537 12.169511 12.280074 11.238602 9.978225 44 H 7.040227 8.188932 8.494811 7.714722 6.486274 45 H 5.352182 6.446457 6.739376 6.015301 4.828216 46 H 6.441216 7.424484 7.300314 6.139592 4.911732 47 H 6.796893 7.949336 8.099165 7.127972 5.817864 48 H 7.831896 8.930419 8.926096 7.808619 6.529146 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822838 2.428168 1.386443 0.000000 30 C 2.442104 2.787224 2.384881 1.390760 0.000000 31 C 1.395183 2.381246 2.725461 2.394179 1.384441 32 H 5.611121 5.560044 6.390619 7.185647 7.225693 33 H 3.025323 3.438682 3.827071 3.878695 3.505665 34 H 3.193737 3.607734 4.993617 5.873783 5.631560 35 H 2.748943 4.031428 4.988150 5.038034 4.081624 36 H 7.280601 8.309328 9.596959 10.010443 9.180787 37 H 8.314867 9.137446 10.505974 11.136334 10.479743 38 H 10.029684 10.623264 12.008898 12.824290 12.346009 39 H 8.121722 8.175768 9.467966 10.592364 10.558366 40 H 5.868498 6.119229 7.467343 8.466272 8.293129 41 H 2.144732 1.082707 2.149712 3.405268 3.869829 42 H 3.906590 3.402538 2.144764 1.084040 2.166077 43 H 3.408501 3.871013 3.383732 2.166646 1.084404 44 H 2.715339 3.948747 4.877086 4.928575 4.004433 45 H 3.453028 4.474029 5.692937 6.109492 5.407922 46 H 3.322243 3.670109 4.771296 5.480296 5.254226 47 H 4.008763 4.737802 5.665825 5.992616 5.434452 48 H 2.662396 3.192052 3.949835 4.272538 3.887475 31 32 33 34 35 31 C 0.000000 32 H 6.490648 0.000000 33 H 3.052250 4.158290 0.000000 34 H 4.430695 4.822199 4.808025 0.000000 35 H 2.807447 7.106727 4.793411 3.518990 0.000000 36 H 7.816764 8.631688 8.543797 5.258337 5.204867 37 H 9.100138 8.215236 9.227678 5.649225 6.812199 38 H 10.996767 8.904078 10.812646 7.019728 8.936664 39 H 9.407915 7.081225 9.301165 4.984544 8.066293 40 H 7.091820 6.215353 7.405759 2.731375 5.606516 41 H 3.368342 5.172658 3.972919 3.164655 4.516577 42 H 3.389496 7.965350 4.643107 6.927136 6.047130 43 H 2.133469 8.032078 4.069491 6.551272 4.550131 44 H 2.775138 5.156293 2.734568 3.611932 2.594844 45 H 4.087930 4.572729 3.812845 2.518249 3.038842 46 H 4.258941 7.272720 6.122142 2.676272 3.059564 47 H 4.440118 8.506989 6.783106 3.933769 2.523644 48 H 3.087053 7.800487 5.644946 3.769814 2.476804 36 37 38 39 40 36 H 0.000000 37 H 2.313623 0.000000 38 H 4.718805 2.461863 0.000000 39 H 6.299349 4.955678 4.297984 0.000000 40 H 4.754572 4.294940 4.956062 2.478388 0.000000 41 H 8.218190 8.812486 10.093434 7.335990 5.439549 42 H 11.075705 12.220275 13.896797 11.572425 9.489789 43 H 9.680563 11.114220 13.085554 11.515867 9.207541 44 H 6.009734 7.058611 8.999904 8.226018 6.039539 45 H 4.786850 5.462672 7.270615 6.585745 4.512148 46 H 5.816203 6.879659 8.452443 6.364696 4.026281 47 H 5.399208 6.987020 8.883103 7.543720 5.151905 48 H 6.713396 8.115207 9.923374 8.071426 5.684040 41 42 43 44 45 41 H 0.000000 42 H 4.288384 0.000000 43 H 4.953657 2.529253 0.000000 44 H 4.433281 5.925519 4.483891 0.000000 45 H 4.548289 7.165815 6.054819 1.776255 0.000000 46 H 3.505817 6.443180 6.090561 4.754890 4.373791 47 H 4.904084 6.914582 6.016872 4.936852 4.823137 48 H 3.546296 5.176348 4.590584 4.427856 4.729050 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773249 1.774426 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340566 0.0735368 0.0657714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5152895244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4778738324 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000031 0.000023 -0.000002 Rot= 1.000000 -0.000000 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000923 -0.000002089 -0.000000760 2 9 0.000001961 -0.000001095 -0.000002242 3 9 0.000000142 0.000000862 0.000000106 4 8 -0.000002786 0.000002805 -0.000001987 5 7 -0.000003988 -0.000003902 0.000000202 6 7 -0.000002967 0.000002549 0.000002134 7 7 -0.000002952 -0.000001598 0.000002402 8 7 -0.000005799 -0.000000629 -0.000000222 9 7 -0.000002680 -0.000000585 -0.000001041 10 6 0.000005806 0.000001923 -0.000000769 11 6 0.000000121 0.000002800 0.000001109 12 6 0.000003463 0.000001846 -0.000001683 13 6 0.000001657 -0.000000067 -0.000002456 14 6 0.000000248 -0.000001615 0.000001938 15 6 -0.000001239 -0.000002462 0.000000019 16 6 0.000001697 -0.000000532 -0.000002911 17 6 0.000005014 -0.000001486 -0.000001335 18 6 -0.000001847 0.000001267 0.000001218 19 6 -0.000002599 0.000005117 -0.000002217 20 6 -0.000001075 0.000001686 0.000001226 21 6 0.000000538 -0.000000928 -0.000002257 22 6 0.000002671 -0.000001506 -0.000002109 23 6 0.000002143 -0.000002559 0.000000422 24 6 -0.000000062 -0.000000741 0.000005869 25 6 -0.000000896 0.000000555 -0.000000827 26 6 0.000002395 -0.000000715 0.000000932 27 6 0.000001458 0.000000214 0.000002287 28 6 0.000003013 -0.000000931 0.000000770 29 6 0.000000653 -0.000000086 -0.000001714 30 6 -0.000001332 0.000001497 0.000001034 31 6 -0.000003330 0.000000897 0.000002800 32 1 -0.000000284 0.000000562 0.000001680 33 1 -0.000002110 0.000000601 -0.000000294 34 1 0.000000508 0.000000033 0.000000173 35 1 0.000001082 -0.000001614 0.000001160 36 1 -0.000001488 -0.000001341 0.000000014 37 1 0.000000068 -0.000000983 0.000000160 38 1 -0.000000982 -0.000000227 -0.000000452 39 1 -0.000000068 0.000000419 -0.000000136 40 1 0.000000560 0.000000061 0.000000445 41 1 -0.000000813 0.000001556 -0.000000597 42 1 0.000001165 0.000000652 -0.000000955 43 1 0.000000145 -0.000000265 -0.000000415 44 1 0.000000106 -0.000000905 0.000000435 45 1 -0.000000503 0.000000870 0.000001041 46 1 0.000000114 0.000000371 -0.000000665 47 1 0.000001401 -0.000000345 -0.000001309 48 1 0.000000749 0.000000061 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005869 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007243 RMS 0.000001249 Search for a local minimum. Step number 256 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 1.19D-09 DEPred=-1.41D-11 R=-8.45D+01 Trust test=-8.45D+01 RLast= 3.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00106 0.00211 0.00324 0.00350 0.00424 Eigenvalues --- 0.00587 0.00814 0.00978 0.01054 0.01405 Eigenvalues --- 0.01547 0.01640 0.01799 0.01828 0.01848 Eigenvalues --- 0.01947 0.02000 0.02038 0.02055 0.02144 Eigenvalues --- 0.02183 0.02188 0.02202 0.02217 0.02249 Eigenvalues --- 0.02284 0.02353 0.02483 0.02512 0.02594 Eigenvalues --- 0.02810 0.03059 0.03699 0.04198 0.04304 Eigenvalues --- 0.04505 0.04650 0.05030 0.05126 0.05343 Eigenvalues --- 0.05435 0.05500 0.05756 0.05905 0.06404 Eigenvalues --- 0.06856 0.07561 0.08193 0.08814 0.10420 Eigenvalues --- 0.11074 0.12265 0.12810 0.13274 0.13400 Eigenvalues --- 0.13951 0.14259 0.14602 0.14866 0.14938 Eigenvalues --- 0.15221 0.15621 0.15799 0.16042 0.16394 Eigenvalues --- 0.16594 0.17527 0.18108 0.18671 0.18963 Eigenvalues --- 0.19851 0.20451 0.21182 0.21562 0.21772 Eigenvalues --- 0.22074 0.22177 0.22459 0.22737 0.23376 Eigenvalues --- 0.23715 0.24172 0.24783 0.25026 0.26559 Eigenvalues --- 0.27160 0.27633 0.28132 0.29336 0.29429 Eigenvalues --- 0.30494 0.31786 0.32461 0.32823 0.33114 Eigenvalues --- 0.33307 0.34240 0.34338 0.34852 0.34950 Eigenvalues --- 0.35113 0.35235 0.35437 0.35767 0.35843 Eigenvalues --- 0.36061 0.36139 0.36248 0.36798 0.37022 Eigenvalues --- 0.37251 0.38255 0.39006 0.39932 0.40410 Eigenvalues --- 0.41842 0.43160 0.43556 0.44252 0.44901 Eigenvalues --- 0.45280 0.45593 0.45894 0.46718 0.47175 Eigenvalues --- 0.48145 0.48714 0.49343 0.50305 0.50387 Eigenvalues --- 0.51076 0.51179 0.53305 0.53453 0.55208 Eigenvalues --- 0.58403 0.62989 1.24302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.30670783D-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=T Rises=F RFO-DIIS coefs: 0.03938 0.96062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56033 -0.00000 -0.00001 -0.00000 -0.00001 2.56032 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64241 -0.00000 -0.00001 -0.00000 -0.00001 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71969 -0.00000 -0.00001 0.00000 -0.00001 2.71968 R10 2.49544 0.00000 0.00001 0.00000 0.00001 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 -0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 -0.00000 0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00001 -0.00000 0.00001 2.93210 R19 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95278 0.00000 0.00001 0.00000 0.00001 2.95279 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83684 -0.00000 -0.00001 -0.00000 -0.00001 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59097 -0.00000 -0.00001 -0.00000 -0.00001 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70178 -0.00001 -0.00002 0.00000 -0.00002 2.70176 R33 2.64776 -0.00000 -0.00000 0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00001 0.00000 -0.00001 2.64785 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R39 2.64596 -0.00000 -0.00001 0.00000 -0.00001 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 0.00000 -0.00000 2.63422 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04602 -0.00000 -0.00001 -0.00000 -0.00001 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00001 0.00000 0.00001 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61621 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 -0.00000 -0.00000 -0.00000 1.91554 A4 2.10021 0.00000 0.00001 0.00000 0.00001 2.10022 A5 2.26391 -0.00000 -0.00001 0.00000 -0.00001 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00001 0.00000 0.00001 1.78416 A8 1.96239 0.00000 0.00001 0.00000 0.00001 1.96240 A9 2.01406 -0.00000 -0.00001 0.00000 -0.00001 2.01405 A10 2.12029 0.00000 -0.00000 -0.00000 -0.00000 2.12029 A11 2.14881 0.00000 0.00001 0.00000 0.00001 2.14882 A12 1.92745 -0.00000 -0.00000 0.00000 -0.00000 1.92745 A13 2.14418 -0.00000 -0.00001 -0.00000 -0.00001 2.14417 A14 2.21156 0.00000 0.00001 0.00000 0.00001 2.21157 A15 1.95208 0.00000 0.00002 0.00000 0.00002 1.95209 A16 1.91236 -0.00000 -0.00001 -0.00000 -0.00001 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 0.00000 1.85490 A18 1.92672 -0.00000 -0.00001 0.00000 -0.00001 1.92671 A19 1.91589 -0.00000 0.00001 0.00000 0.00001 1.91590 A20 1.90000 0.00000 -0.00001 -0.00000 -0.00001 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 0.00000 1.92009 A22 1.92681 0.00000 -0.00000 0.00000 -0.00000 1.92681 A23 1.86849 -0.00000 -0.00001 -0.00000 -0.00001 1.86848 A24 1.91611 -0.00000 -0.00000 -0.00000 -0.00001 1.91610 A25 1.90543 0.00000 0.00001 0.00000 0.00001 1.90543 A26 1.92634 0.00000 0.00001 -0.00000 0.00000 1.92634 A27 1.93708 0.00000 0.00001 0.00000 0.00001 1.93710 A28 1.92197 0.00000 0.00001 0.00000 0.00001 1.92198 A29 1.88711 -0.00000 -0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 0.00000 1.91513 A31 1.90901 -0.00000 -0.00001 -0.00000 -0.00001 1.90901 A32 1.89276 -0.00000 -0.00002 0.00000 -0.00002 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 0.00000 0.00001 0.00000 0.00001 1.93201 A35 1.92708 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 0.00000 1.90126 A37 1.89359 0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89407 A39 1.98237 -0.00000 -0.00001 -0.00000 -0.00001 1.98236 A40 2.14004 0.00000 -0.00001 0.00000 -0.00001 2.14003 A41 2.16072 0.00000 0.00001 0.00000 0.00001 2.16074 A42 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 -0.00001 -0.00000 -0.00001 2.11160 A44 2.24339 0.00000 0.00001 0.00000 0.00001 2.24339 A45 1.98950 -0.00000 -0.00000 -0.00000 -0.00000 1.98950 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20884 -0.00000 -0.00000 0.00000 -0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 0.00000 2.09056 A50 2.07455 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09635 0.00000 0.00001 0.00000 0.00001 2.09636 A53 2.07785 -0.00000 -0.00001 -0.00000 -0.00001 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 0.00000 2.09212 A55 2.10268 -0.00000 -0.00001 0.00000 -0.00001 2.10267 A56 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08835 A57 2.09467 -0.00000 -0.00001 -0.00000 -0.00001 2.09466 A58 2.09831 0.00000 0.00001 0.00000 0.00001 2.09832 A59 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08875 0.00000 0.00001 -0.00000 0.00000 2.08876 A62 2.10128 -0.00000 -0.00001 0.00000 -0.00001 2.10127 A63 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 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-0.00160 D115 -0.00108 0.00000 0.00001 0.00000 0.00001 -0.00107 D116 3.13832 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00044 -0.00000 -0.00001 -0.00000 -0.00001 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13981 -0.00000 -0.00001 -0.00000 -0.00001 -3.13982 D120 0.00183 0.00000 0.00001 0.00000 0.00001 0.00184 D121 3.13378 0.00000 0.00002 0.00000 0.00002 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14061 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.146394D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932665 6.655195 2 9 0 -2.048455 10.786323 2.831777 3 9 0 2.369590 9.510052 -0.033300 4 8 0 1.063261 8.401872 4.432478 5 7 0 1.116155 11.122843 5.115048 6 7 0 2.082058 10.826809 6.007281 7 7 0 2.796591 12.409271 4.554793 8 7 0 -0.504008 7.371633 6.474176 9 7 0 3.790331 4.335378 11.992555 10 6 0 3.063905 11.625437 5.630480 11 6 0 1.562591 12.059154 4.254253 12 6 0 -0.124548 10.393511 5.118205 13 6 0 -0.076255 9.167883 4.167956 14 6 0 -1.366544 8.305740 4.350770 15 6 0 -1.345545 7.084256 3.427070 16 6 0 -1.491307 7.859263 5.778583 17 6 0 -2.204451 7.262031 8.025263 18 6 0 -0.879868 7.033831 7.754593 19 6 0 3.001853 4.797980 11.275754 20 6 0 0.115778 6.469313 8.673840 21 6 0 -0.119564 6.404956 10.053565 22 6 0 0.820879 5.856407 10.908800 23 6 0 2.028328 5.364736 10.395352 24 6 0 2.278107 5.434434 9.019400 25 6 0 1.328994 5.981828 8.171419 26 6 0 0.036606 9.654007 2.730895 27 6 0 1.163764 9.344264 1.971472 28 6 0 1.277960 9.821947 0.674981 29 6 0 0.301315 10.612534 0.089005 30 6 0 -0.827804 10.929814 0.836433 31 6 0 -0.939402 10.449643 2.130134 32 1 0 4.007938 11.647192 6.157354 33 1 0 0.960224 12.445485 3.443386 34 1 0 0.944308 8.018635 5.319628 35 1 0 -2.230677 8.930543 4.106714 36 1 0 -2.751812 7.052569 8.932900 37 1 0 -1.038882 6.806134 10.468500 38 1 0 0.634309 5.812727 11.976570 39 1 0 3.215032 5.056871 8.623781 40 1 0 1.516975 6.032237 7.104693 41 1 0 1.949473 8.739797 2.406820 42 1 0 0.429800 10.968715 -0.926757 43 1 0 -1.624428 11.544363 0.431891 44 1 0 -0.941875 11.060919 4.837144 45 1 0 -0.279914 10.058425 6.145530 46 1 0 -0.449786 6.490520 3.621308 47 1 0 -2.227580 6.459937 3.592040 48 1 0 -1.333195 7.398122 2.380239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646095 4.234457 4.783067 0.000000 5 N 5.422766 3.916801 5.538743 2.805776 0.000000 6 N 5.875154 5.210240 6.189115 3.065660 1.347845 7 N 7.611276 5.392329 5.444116 4.367910 2.189211 8 N 2.554530 5.226135 7.428165 2.772410 4.306243 9 N 9.348537 12.634317 13.168787 9.007111 10.026017 10 C 7.164590 5.888385 6.085666 3.978587 2.076536 11 C 6.596571 4.084506 5.052948 3.695512 1.347943 12 C 4.077566 3.013879 5.791306 2.418210 1.439194 13 C 4.024875 2.879982 4.873375 1.398299 2.478042 14 C 2.843207 2.987579 5.884652 2.433079 3.831969 15 C 3.720680 3.814938 5.626799 2.923919 5.021894 16 C 1.737434 4.190675 7.170049 2.938068 4.229668 17 C 1.715597 6.278317 9.534982 4.988516 5.865291 18 C 2.543125 6.299278 8.794426 4.084573 5.260354 19 C 8.189820 11.518098 12.267765 7.973493 9.028513 20 C 3.982412 7.579589 9.494211 4.756224 5.943155 21 C 4.703172 8.664364 10.843539 6.081395 6.940778 22 C 6.076482 9.888146 11.639466 6.962822 7.835183 23 C 6.764798 10.159794 11.227505 6.761022 7.865715 24 C 6.291201 9.254649 9.928263 5.596552 6.996578 25 C 4.975423 7.937386 8.991586 4.461716 5.984709 26 C 5.246045 2.374825 3.619987 2.348882 3.001181 27 C 6.417179 3.624639 2.345338 2.637187 3.612157 28 C 7.585796 4.080052 1.338132 4.022623 4.629547 29 C 7.818348 3.615857 2.346953 4.932884 5.117175 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569075 1.354863 4.063583 3.674889 3.686221 32 H 7.937940 6.962791 6.750981 4.709397 3.118294 33 H 6.803106 3.489847 4.763447 4.164099 2.137323 34 H 4.155316 4.775576 5.736688 0.973682 3.115685 35 H 2.840152 2.258890 6.215947 3.351961 4.126039 36 H 2.453374 7.187442 10.614175 6.052206 6.790014 37 H 4.428951 8.670679 11.367350 6.587788 7.206775 38 H 6.778184 10.749935 12.685361 7.987552 8.689648 39 H 7.116375 9.699392 9.771931 5.778076 7.315224 40 H 4.911492 7.319250 7.985805 3.600244 5.480293 41 H 6.564637 4.511351 2.593063 2.236706 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323765 2.552230 4.506329 5.753574 5.442465 44 H 4.157451 2.306820 6.090338 3.354826 2.077632 45 H 3.481513 3.826033 6.745259 2.735477 2.035654 46 H 4.211275 4.651132 5.515669 2.569159 5.112910 47 H 3.483174 4.396328 6.601535 3.912428 5.936566 48 H 4.615692 3.492189 4.898575 3.310922 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340965 6.321058 0.000000 9 N 8.993352 11.022503 7.623169 0.000000 10 C 1.320533 1.357555 5.615752 9.703023 0.000000 11 C 2.204910 1.317445 5.583166 11.157996 2.082320 12 C 2.418122 3.593573 3.333826 9.964133 3.456342 13 C 3.285341 4.348503 2.954342 9.976369 4.247252 14 C 4.581777 5.849126 2.474950 10.037630 5.682159 15 C 5.693211 6.839943 3.174212 10.358623 6.702282 16 C 4.650546 6.370738 1.302456 8.884082 5.912357 17 C 5.929086 7.971741 2.304212 7.761579 7.247749 18 C 5.119843 7.256061 1.376535 6.859499 6.414675 19 C 8.059132 10.156042 6.478418 1.161681 8.859296 20 C 5.473990 7.709501 2.456998 5.391650 6.673763 21 C 6.385322 8.648251 3.727504 4.830126 7.546627 22 C 7.093685 9.338997 4.870023 3.507948 8.134712 23 C 7.006590 9.183018 5.080943 2.591388 7.935540 24 C 6.179726 8.297584 4.239230 3.512036 7.101464 25 C 5.359519 7.519697 2.858687 4.834259 6.427799 26 C 4.036588 4.305298 4.417425 11.320628 4.632350 27 C 4.396472 4.328272 5.191058 11.506951 4.711967 28 C 5.485412 4.904429 6.542943 12.825831 5.567688 29 C 6.184088 5.421985 7.205719 13.902173 6.274218 30 C 5.934272 5.399188 6.674552 13.757646 6.213870 31 C 4.929883 4.865877 5.341760 12.530840 5.446226 32 H 2.098705 2.148564 6.224021 9.357326 1.081327 33 H 3.232983 2.146807 6.088812 12.119061 3.143459 34 H 3.106957 4.826345 1.961941 8.135981 4.195038 35 H 5.080125 6.129905 3.319106 10.934102 6.133263 36 H 6.794883 8.868306 3.346602 7.716492 8.101831 37 H 6.768203 9.004328 4.069460 5.634597 7.966491 38 H 7.929023 10.162313 5.831149 3.484722 8.942225 39 H 6.435984 8.413652 4.879568 3.492873 7.220024 40 H 4.950914 6.986126 2.505175 5.651432 5.987502 41 H 4.163715 4.335485 4.943160 10.708594 4.467758 42 H 7.129584 6.142010 8.281594 14.906474 7.096982 43 H 6.733342 6.106700 7.428069 14.660765 7.000883 44 H 3.250877 3.984207 4.059856 10.900761 4.122419 45 H 2.487658 4.185905 2.716077 9.138263 3.728529 46 H 5.559362 6.814834 2.986328 9.628136 6.538361 47 H 6.593630 7.846258 3.479741 10.549771 7.670557 48 H 6.047750 6.848023 4.177149 11.314926 6.911494 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547606 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511768 1.501185 2.480220 17 C 7.171019 4.752174 4.800032 3.910667 4.681101 18 C 6.593319 4.336877 4.250169 3.666145 4.352798 19 C 10.202823 8.888181 8.893345 8.907451 9.258982 20 C 7.271337 5.300909 5.255678 4.925310 5.481077 21 C 8.272340 6.345579 6.502002 6.139202 6.773101 22 C 9.127278 7.416882 7.563709 7.334290 7.885257 23 C 9.096441 7.600772 7.594317 7.530713 7.930745 24 C 8.191795 6.751632 6.558824 6.582096 6.864905 25 C 7.234131 5.558584 5.305976 5.221480 5.556739 26 C 3.230167 2.504413 1.521249 2.531926 2.999770 27 C 3.569423 3.558454 2.528498 3.625197 3.677368 28 C 4.230520 4.694247 3.802969 4.775323 4.685267 29 C 4.586155 5.051948 4.343664 5.125006 5.128700 30 C 4.320983 4.372157 3.842951 4.418888 4.665595 31 C 3.655459 3.097693 2.557469 3.116085 3.629438 32 H 3.125897 4.441733 5.175453 6.581346 7.545503 33 H 1.081482 2.862227 3.513113 4.834737 5.836061 34 H 4.224108 2.612099 1.920591 2.522133 3.114204 35 H 4.919233 2.756659 2.168321 1.093923 2.157348 36 H 8.097512 5.711069 5.859851 4.948264 5.682671 37 H 8.542759 6.506223 6.797158 6.307361 7.053589 38 H 9.975657 8.282308 8.528565 8.268697 8.867387 39 H 8.417559 7.205663 6.898359 7.057238 7.205203 40 H 6.667144 5.065712 4.582039 4.589944 4.777621 41 H 3.818484 3.793144 2.718167 3.868245 3.826078 42 H 5.414345 6.097517 5.427263 6.178234 6.098908 43 H 5.003254 5.053279 4.690701 5.090461 5.379724 44 H 2.758367 1.091995 2.186480 2.829826 4.238526 45 H 3.312804 1.091705 2.178380 2.733831 4.167886 46 H 5.954827 4.192830 2.758011 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798511 4.234341 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613837 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719338 3.032381 2.501762 3.717441 1.401131 22 C 5.973003 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429710 2.800276 24 C 5.530929 4.941836 3.759071 2.453571 2.421994 25 C 4.147834 3.761053 2.481839 3.719791 1.400701 26 C 3.852795 6.226895 5.739581 10.265880 6.742933 27 C 4.873266 7.233876 6.554313 10.517458 7.367860 28 C 6.129251 8.526840 7.908901 11.856999 8.750575 29 C 6.570029 8.971562 8.541870 12.893614 9.534154 30 C 5.856054 8.187006 7.939920 12.698231 9.067048 31 C 4.508419 6.820099 6.580718 11.450639 7.731527 32 H 6.688316 7.830230 6.908323 8.609409 6.949248 33 H 5.700577 7.607690 7.159500 11.135464 7.986574 34 H 2.483598 4.219905 3.197892 7.076831 3.786502 35 H 2.118834 4.259067 4.327728 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608842 2.937749 37 H 4.827949 2.745141 2.728080 4.583872 2.160438 38 H 6.864517 5.076600 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673094 3.406299 40 H 3.761163 4.026022 2.677763 4.596303 2.148630 41 H 4.897254 7.141833 6.286030 9.762346 6.913254 42 H 7.636814 10.040789 9.621038 13.913831 10.607294 43 H 6.494982 8.736938 8.632568 13.583280 9.834336 44 H 3.382128 5.117592 4.973208 9.809847 6.076324 45 H 2.537408 3.880342 3.478102 8.047451 4.408020 46 H 2.758996 4.803010 4.190967 8.565573 5.084131 47 H 2.698367 4.505259 4.412769 9.441850 5.596080 48 H 3.433131 5.713485 5.405728 10.231498 6.524693 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012628 9.050690 9.006037 7.897748 6.689878 27 C 8.695211 9.599925 9.356595 8.136451 7.054971 28 C 10.079025 10.984784 10.719860 9.480501 8.422927 29 C 10.824661 11.830412 11.693705 10.510584 9.371498 30 C 10.292301 11.397815 11.423682 10.334740 9.106940 31 C 8.933777 10.062871 10.147784 9.108604 7.848828 32 H 7.726433 8.140441 7.832544 7.055636 6.582518 33 H 9.019334 9.958301 9.980365 9.054479 8.016804 34 H 5.113310 5.994106 5.829344 4.705893 3.525518 35 H 6.797089 8.064160 8.390535 7.529037 6.155324 36 H 2.933260 4.254304 5.276105 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404782 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258638 9.048278 8.672595 7.399976 6.420435 42 H 11.903661 12.898412 12.733814 11.531286 10.414144 43 H 11.011572 12.169551 12.280104 11.238608 9.978215 44 H 7.040258 8.188972 8.494839 7.714719 6.486247 45 H 5.352222 6.446506 6.739412 6.015305 4.828193 46 H 6.441296 7.424569 7.300418 6.139716 4.911857 47 H 6.796915 7.949360 8.099215 7.128051 5.817949 48 H 7.831935 8.930469 8.926171 7.808715 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611140 5.560074 6.390675 7.185710 7.225735 33 H 3.025403 3.438827 3.827268 3.878884 3.505782 34 H 3.193729 3.607715 4.993597 5.873769 5.631553 35 H 2.748973 4.031458 4.988178 5.038061 4.081651 36 H 7.280633 8.309337 9.596965 10.010465 9.180829 37 H 8.314902 9.137464 10.505994 11.136369 10.479790 38 H 10.029715 10.623279 12.008915 12.824321 12.346052 39 H 8.121709 8.175736 9.467926 10.592333 10.558350 40 H 5.868459 6.119170 7.467277 8.466216 8.293089 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715347 3.948759 4.877122 4.928630 4.004484 45 H 3.453038 4.474036 5.692961 6.109530 5.407959 46 H 3.322208 3.670062 4.771201 5.480175 5.254118 47 H 4.008765 4.737805 5.665788 5.992547 5.434385 48 H 2.662392 3.192078 3.949805 4.272449 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052310 4.158300 0.000000 34 H 4.430692 4.822245 4.808070 0.000000 35 H 2.807475 7.106731 4.793398 3.518987 0.000000 36 H 7.816812 8.631827 8.543858 5.258357 5.204848 37 H 9.100186 8.215365 9.227725 5.649255 6.812181 38 H 10.996810 8.904247 10.812720 7.019758 8.936641 39 H 9.407909 7.081264 9.301197 4.984542 8.066286 40 H 7.091790 6.215309 7.405733 2.731333 5.606509 41 H 3.368342 5.172691 3.973060 3.164630 4.516601 42 H 3.389504 7.965427 4.643312 6.927122 6.047157 43 H 2.133472 8.032126 4.069588 6.551269 4.550155 44 H 2.775169 5.156290 2.734513 3.611921 2.594810 45 H 4.087955 4.572745 3.812818 2.518248 3.038810 46 H 4.258870 7.272833 6.122205 2.676364 3.059560 47 H 4.440081 8.507065 6.783139 3.933825 2.523647 48 H 3.086973 7.800571 5.644991 3.769889 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299332 4.955673 4.297981 0.000000 40 H 4.754572 4.294941 4.956054 2.478380 0.000000 41 H 8.218183 8.812491 10.093439 7.335951 5.439480 42 H 11.075725 12.220310 13.896830 11.572389 9.489728 43 H 9.680617 11.114278 13.085608 11.515857 9.207509 44 H 6.009822 7.058667 8.999960 8.226001 6.039484 45 H 4.786949 5.462737 7.270679 6.585735 4.512093 46 H 5.816204 6.879730 8.452518 6.364823 4.026430 47 H 5.399150 6.987028 8.883110 7.543808 5.152024 48 H 6.713363 8.115235 9.923413 8.071533 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925584 4.483954 0.000000 45 H 4.548286 7.165861 6.054866 1.776250 0.000000 46 H 3.505806 6.443043 6.090443 4.754888 4.373843 47 H 4.904109 6.914498 6.016786 4.936837 4.823156 48 H 3.546366 5.176245 4.590445 4.427820 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5081712482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4707558686 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000019 -0.000019 -0.000000 Rot= 1.000000 0.000000 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000209 -0.000000820 -0.000000550 2 9 0.000000042 -0.000000386 -0.000000235 3 9 0.000000693 0.000000883 0.000000468 4 8 0.000000245 0.000000272 0.000000098 5 7 -0.000000393 0.000000280 0.000000387 6 7 -0.000000824 0.000000380 0.000000381 7 7 -0.000000963 0.000000736 0.000000629 8 7 0.000000219 -0.000000420 -0.000000168 9 7 -0.000000245 0.000000437 0.000000175 10 6 -0.000000652 0.000000434 0.000000825 11 6 -0.000000705 0.000000217 0.000000354 12 6 -0.000000219 0.000000132 0.000000184 13 6 0.000000063 -0.000000134 -0.000000028 14 6 0.000000376 -0.000000386 -0.000000369 15 6 0.000000729 -0.000000243 -0.000000452 16 6 0.000000082 -0.000000355 -0.000000362 17 6 -0.000000207 -0.000000804 -0.000000490 18 6 -0.000000100 -0.000000359 -0.000000358 19 6 -0.000000447 0.000000166 0.000000119 20 6 -0.000000174 -0.000000241 -0.000000021 21 6 -0.000000312 -0.000000434 -0.000000222 22 6 -0.000000129 -0.000000360 -0.000000230 23 6 -0.000000076 0.000000067 0.000000049 24 6 0.000000070 0.000000121 0.000000493 25 6 0.000000144 -0.000000106 0.000000062 26 6 0.000000346 0.000000311 -0.000000207 27 6 0.000000281 0.000000548 0.000000160 28 6 0.000000542 0.000000505 0.000000344 29 6 0.000000435 0.000000368 0.000000292 30 6 0.000000390 -0.000000014 0.000000047 31 6 0.000000250 -0.000000149 -0.000000082 32 1 -0.000000638 0.000000766 0.000000964 33 1 -0.000000470 0.000000232 0.000000494 34 1 0.000000058 0.000000171 0.000000030 35 1 0.000000064 -0.000000425 -0.000000430 36 1 -0.000000277 -0.000000933 -0.000000625 37 1 -0.000000501 -0.000000657 -0.000000430 38 1 -0.000000561 -0.000000394 -0.000000224 39 1 0.000000134 0.000000474 0.000000248 40 1 0.000000280 0.000000164 -0.000000063 41 1 0.000000476 0.000000573 0.000000293 42 1 0.000000588 0.000000510 0.000000132 43 1 0.000000192 -0.000000058 -0.000000144 44 1 -0.000000469 -0.000000321 -0.000000057 45 1 -0.000000421 -0.000000106 -0.000000232 46 1 0.000000783 -0.000000028 -0.000000264 47 1 0.000000698 -0.000000485 -0.000000585 48 1 0.000000812 -0.000000131 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000964 RMS 0.000000417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000078 Search for a local minimum. Step number 257 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= -1.12D-09 DEPred=-1.15D-09 R= 9.76D-01 Trust test= 9.76D-01 RLast= 3.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00189 0.00293 0.00396 0.00402 0.00658 Eigenvalues --- 0.00669 0.00828 0.01029 0.01236 0.01495 Eigenvalues --- 0.01561 0.01681 0.01749 0.01828 0.01887 Eigenvalues --- 0.01963 0.02021 0.02050 0.02094 0.02141 Eigenvalues --- 0.02164 0.02182 0.02206 0.02223 0.02250 Eigenvalues --- 0.02286 0.02341 0.02475 0.02558 0.02645 Eigenvalues --- 0.02872 0.03452 0.03817 0.04126 0.04527 Eigenvalues --- 0.04639 0.04840 0.05127 0.05267 0.05387 Eigenvalues --- 0.05459 0.05664 0.05839 0.06441 0.06627 Eigenvalues --- 0.07181 0.07770 0.08155 0.08891 0.10056 Eigenvalues --- 0.11072 0.12601 0.13037 0.13618 0.13778 Eigenvalues --- 0.13897 0.14350 0.14571 0.14763 0.15110 Eigenvalues --- 0.15313 0.15672 0.15749 0.15991 0.16387 Eigenvalues --- 0.17072 0.17928 0.18196 0.18628 0.19095 Eigenvalues --- 0.19605 0.19993 0.21086 0.21589 0.21721 Eigenvalues --- 0.21912 0.22277 0.22636 0.22734 0.23247 Eigenvalues --- 0.23807 0.24789 0.25320 0.25700 0.26585 Eigenvalues --- 0.26820 0.28154 0.29152 0.29680 0.30196 Eigenvalues --- 0.30633 0.31974 0.32345 0.32667 0.33368 Eigenvalues --- 0.33649 0.34089 0.34318 0.34644 0.34795 Eigenvalues --- 0.35207 0.35293 0.35549 0.35734 0.35925 Eigenvalues --- 0.36187 0.36204 0.36578 0.36935 0.37140 Eigenvalues --- 0.37535 0.37607 0.39321 0.39824 0.41515 Eigenvalues --- 0.42127 0.43053 0.43980 0.44685 0.45314 Eigenvalues --- 0.45862 0.46502 0.46644 0.47006 0.48062 Eigenvalues --- 0.48207 0.48663 0.48994 0.49537 0.51038 Eigenvalues --- 0.51716 0.52686 0.53960 0.55817 0.58496 Eigenvalues --- 0.63369 0.66732 1.26608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.69904552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.98600 0.01400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 -0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 -0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 -0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 -0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 -0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.819006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932661 6.655192 2 9 0 -2.048456 10.786323 2.831781 3 9 0 2.369587 9.510061 -0.033303 4 8 0 1.063260 8.401869 4.432474 5 7 0 1.116157 11.122836 5.115051 6 7 0 2.082058 10.826797 6.007285 7 7 0 2.796597 12.409259 4.554800 8 7 0 -0.504009 7.371630 6.474173 9 7 0 3.790337 4.335396 11.992558 10 6 0 3.063908 11.625423 5.630486 11 6 0 1.562597 12.059146 4.254258 12 6 0 -0.124548 10.393507 5.118204 13 6 0 -0.076255 9.167880 4.167954 14 6 0 -1.366545 8.305737 4.350767 15 6 0 -1.345545 7.084254 3.427067 16 6 0 -1.491308 7.859259 5.778580 17 6 0 -2.204452 7.262028 8.025261 18 6 0 -0.879869 7.033829 7.754591 19 6 0 3.001856 4.797994 11.275756 20 6 0 0.115777 6.469314 8.673839 21 6 0 -0.119564 6.404962 10.053564 22 6 0 0.820880 5.856416 10.908800 23 6 0 2.028329 5.364744 10.395353 24 6 0 2.278107 5.434437 9.019401 25 6 0 1.328994 5.981828 8.171419 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163762 9.344266 1.971469 28 6 0 1.277957 9.821954 0.674980 29 6 0 0.301312 10.612543 0.089007 30 6 0 -0.827806 10.929820 0.836436 31 6 0 -0.939404 10.449645 2.130136 32 1 0 4.007940 11.647174 6.157362 33 1 0 0.960232 12.445480 3.443391 34 1 0 0.944307 8.018631 5.319624 35 1 0 -2.230678 8.930540 4.106711 36 1 0 -2.751813 7.052566 8.932897 37 1 0 -1.038882 6.806141 10.468498 38 1 0 0.634311 5.812740 11.976570 39 1 0 3.215032 5.056875 8.623783 40 1 0 1.516974 6.032234 7.104692 41 1 0 1.949472 8.739798 2.406815 42 1 0 0.429797 10.968727 -0.926754 43 1 0 -1.624430 11.544371 0.431897 44 1 0 -0.941874 11.060917 4.837143 45 1 0 -0.279916 10.058420 6.145529 46 1 0 -0.449788 6.490516 3.621306 47 1 0 -2.227583 6.459936 3.592033 48 1 0 -1.333192 7.398121 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422765 3.916801 5.538743 2.805775 0.000000 6 N 5.875150 5.210240 6.189116 3.065658 1.347845 7 N 7.611274 5.392332 5.444114 4.367905 2.189211 8 N 2.554530 5.226133 7.428168 2.772411 4.306239 9 N 9.348537 12.634310 13.168789 9.007109 10.026000 10 C 7.164587 5.888387 6.085667 3.978583 2.076536 11 C 6.596570 4.084509 5.052944 3.695508 1.347943 12 C 4.077566 3.013877 5.791305 2.418210 1.439193 13 C 4.024875 2.879981 4.873376 1.398299 2.478041 14 C 2.843207 2.987579 5.884653 2.433079 3.831968 15 C 3.720681 3.814940 5.626802 2.923918 5.021893 16 C 1.737434 4.190673 7.170051 2.938069 4.229666 17 C 1.715597 6.278313 9.534984 4.988517 5.865288 18 C 2.543125 6.299275 8.794428 4.084574 5.260349 19 C 8.189819 11.518092 12.267769 7.973492 9.028498 20 C 3.982412 7.579585 9.494215 4.756224 5.943147 21 C 4.703172 8.664358 10.843541 6.081395 6.940767 22 C 6.076482 9.888140 11.639469 6.962821 7.835171 23 C 6.764797 10.159789 11.227509 6.761022 7.865702 24 C 6.291201 9.254646 9.928269 5.596553 6.996568 25 C 4.975423 7.937384 8.991591 4.461717 5.984701 26 C 5.246045 2.374825 3.619987 2.348883 3.001182 27 C 6.417180 3.624639 2.345338 2.637188 3.612157 28 C 7.585796 4.080052 1.338132 4.022624 4.629547 29 C 7.818348 3.615856 2.346953 4.932884 5.117175 30 C 6.893053 2.343497 3.604925 4.785202 4.703487 31 C 5.569074 1.354863 4.063583 3.674889 3.686221 32 H 7.937936 6.962793 6.750984 4.709393 3.118294 33 H 6.803107 3.489852 4.763441 4.164096 2.137322 34 H 4.155317 4.775575 5.736690 0.973682 3.115681 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187439 10.614177 6.052207 6.790010 37 H 4.428950 8.670671 11.367350 6.587787 7.206763 38 H 6.778183 10.749927 12.685362 7.987551 8.689634 39 H 7.116375 9.699390 9.771938 5.778077 7.315214 40 H 4.911493 7.319250 7.985812 3.600247 5.480288 41 H 6.564639 4.511351 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323763 2.552230 4.506329 5.753574 5.442465 44 H 4.157453 2.306816 6.090334 3.354826 2.077632 45 H 3.481512 3.826029 6.745259 2.735478 2.035654 46 H 4.211274 4.651134 5.515677 2.569159 5.112909 47 H 3.483176 4.396328 6.601537 3.912428 5.936565 48 H 4.615694 3.492193 4.898574 3.310918 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340957 6.321052 0.000000 9 N 8.993331 11.022478 7.623168 0.000000 10 C 1.320533 1.357555 5.615745 9.702996 0.000000 11 C 2.204910 1.317445 5.583162 11.157976 2.082320 12 C 2.418122 3.593573 3.333824 9.964124 3.456342 13 C 3.285340 4.348502 2.954342 9.976365 4.247251 14 C 4.581774 5.849126 2.474950 10.037629 5.682157 15 C 5.693208 6.839942 3.174212 10.358626 6.702279 16 C 4.650541 6.370735 1.302456 8.884081 5.912352 17 C 5.929079 7.971736 2.304212 7.761579 7.247742 18 C 5.119834 7.256053 1.376535 6.859499 6.414665 19 C 8.059113 10.156020 6.478417 1.161681 8.859273 20 C 5.473978 7.709489 2.456998 5.391650 6.673749 21 C 6.385307 8.648236 3.727504 4.830127 7.546610 22 C 7.093668 9.338979 4.870023 3.507949 8.134692 23 C 7.006572 9.183000 5.080943 2.591387 7.935520 24 C 6.179711 8.297568 4.239230 3.512035 7.101445 25 C 5.359507 7.519685 2.858687 4.834258 6.427785 26 C 4.036589 4.305299 4.417426 11.320625 4.632351 27 C 4.396473 4.328271 5.191059 11.506950 4.711967 28 C 5.485414 4.904429 6.542945 12.825831 5.567690 29 C 6.184090 5.421987 7.205720 13.902171 6.274221 30 C 5.934273 5.399191 6.674552 13.757642 6.213873 31 C 4.929884 4.865880 5.341760 12.530835 5.446229 32 H 2.098705 2.148565 6.224013 9.357294 1.081327 33 H 3.232983 2.146807 6.088809 12.119043 3.143459 34 H 3.106952 4.826339 1.961941 8.135978 4.195031 35 H 5.080124 6.129907 3.319106 10.934100 6.133263 36 H 6.794876 8.868300 3.346603 7.716492 8.101823 37 H 6.768188 9.004313 4.069459 5.634598 7.966474 38 H 7.929005 10.162294 5.831148 3.484724 8.942204 39 H 6.435969 8.413635 4.879568 3.492871 7.220006 40 H 4.950905 6.986117 2.505176 5.651430 5.987491 41 H 4.163715 4.335482 4.943162 10.708595 4.467757 42 H 7.129586 6.142012 8.281595 14.906472 7.096984 43 H 6.733343 6.106704 7.428069 14.660760 7.000886 44 H 3.250878 3.984207 4.059856 10.900752 4.122420 45 H 2.487657 4.185904 2.716075 9.138254 3.728528 46 H 5.559359 6.814833 2.986327 9.628138 6.538358 47 H 6.593627 7.846257 3.479744 10.549779 7.670555 48 H 6.047747 6.848021 4.177149 11.314927 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821605 3.911769 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511768 1.501186 2.480221 17 C 7.171015 4.752172 4.800032 3.910668 4.681102 18 C 6.593314 4.336875 4.250169 3.666145 4.352799 19 C 10.202806 8.888173 8.893342 8.907450 9.258985 20 C 7.271328 5.300904 5.255677 4.925310 5.481079 21 C 8.272329 6.345573 6.501999 6.139202 6.773103 22 C 9.127264 7.416875 7.563707 7.334290 7.885260 23 C 9.096427 7.600766 7.594315 7.530713 7.930748 24 C 8.191784 6.751627 6.558823 6.582097 6.864908 25 C 7.234122 5.558580 5.305977 5.221481 5.556742 26 C 3.230167 2.504412 1.521249 2.531927 2.999772 27 C 3.569421 3.558454 2.528498 3.625197 3.677369 28 C 4.230518 4.694245 3.802969 4.775324 4.685269 29 C 4.586154 5.051946 4.343663 5.125007 5.128704 30 C 4.320985 4.372155 3.842951 4.418888 4.665598 31 C 3.655461 3.097691 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862226 3.513112 4.834738 5.836062 34 H 4.224104 2.612099 1.920590 2.522133 3.114202 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097509 5.711068 5.859851 4.948265 5.682672 37 H 8.542748 6.506216 6.797155 6.307359 7.053591 38 H 9.975641 8.282299 8.528562 8.268696 8.867389 39 H 8.417547 7.205659 6.898359 7.057239 7.205206 40 H 6.667138 5.065711 4.582040 4.589946 4.777624 41 H 3.818480 3.793144 2.718168 3.868246 3.826078 42 H 5.414345 6.097515 5.427263 6.178235 6.098912 43 H 5.003256 5.053277 4.690700 5.090461 5.379727 44 H 2.758367 1.091995 2.186480 2.829827 4.238527 45 H 3.312803 1.091705 2.178380 2.733831 4.167885 46 H 5.954827 4.192830 2.758012 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798509 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719338 3.032381 2.501762 3.717441 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429710 2.800275 24 C 5.530929 4.941836 3.759071 2.453571 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852795 6.226895 5.739581 10.265879 6.742933 27 C 4.873268 7.233877 6.554315 10.517459 7.367862 28 C 6.129253 8.526842 7.908903 11.857001 8.750577 29 C 6.570030 8.971562 8.541870 12.893613 9.534154 30 C 5.856054 8.187005 7.939919 12.698229 9.067047 31 C 4.508419 6.820098 6.580716 11.450635 7.731525 32 H 6.688311 7.830222 6.908312 8.609381 6.949232 33 H 5.700577 7.607689 7.159496 11.135449 7.986567 34 H 2.483598 4.219906 3.197893 7.076830 3.786503 35 H 2.118834 4.259067 4.327728 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827947 2.745140 2.728080 4.583872 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596303 2.148630 41 H 4.897256 7.141836 6.286032 9.762349 6.913257 42 H 7.636815 10.040789 9.621039 13.913831 10.607295 43 H 6.494982 8.736936 8.632566 13.583276 9.834334 44 H 3.382129 5.117592 4.973206 9.809839 6.076321 45 H 2.537406 3.880340 3.478099 8.047443 4.408016 46 H 2.758995 4.803009 4.190966 8.565575 5.084132 47 H 2.698368 4.505263 4.412773 9.441858 5.596085 48 H 3.433132 5.713486 5.405729 10.231500 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006036 7.897749 6.689880 27 C 8.695211 9.599925 9.356597 8.136454 7.054975 28 C 10.079025 10.984785 10.719862 9.480505 8.422931 29 C 10.824660 11.830410 11.693705 10.510587 9.371501 30 C 10.292298 11.397812 11.423680 10.334740 9.106942 31 C 8.933773 10.062867 10.147781 9.108603 7.848829 32 H 7.726414 8.140418 7.832519 7.055614 6.582502 33 H 9.019324 9.958289 9.980352 9.054469 8.016797 34 H 5.113310 5.994105 5.829344 4.705893 3.525519 35 H 6.797088 8.064159 8.390534 7.529038 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258640 9.048280 8.672598 7.399980 6.420440 42 H 11.903660 12.898411 12.733815 11.531289 10.414147 43 H 11.011567 12.169547 12.280101 11.238608 9.978216 44 H 7.040252 8.188965 8.494833 7.714715 6.486245 45 H 5.352215 6.446498 6.739406 6.015300 4.828190 46 H 6.441297 7.424571 7.300421 6.139719 4.911858 47 H 6.796921 7.949367 8.099222 7.128058 5.817955 48 H 7.831936 8.930470 8.926173 7.808717 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611141 5.560075 6.390677 7.185713 7.225738 33 H 3.025402 3.438823 3.827263 3.878882 3.505784 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280633 8.309338 9.596966 10.010464 9.180827 37 H 8.314898 9.137462 10.505992 11.136365 10.479785 38 H 10.029712 10.623279 12.008915 12.824319 12.346047 39 H 8.121710 8.175740 9.467931 10.592337 10.558352 40 H 5.868463 6.119175 7.467283 8.466221 8.293092 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877118 4.928625 4.004479 45 H 3.453038 4.474036 5.692960 6.109528 5.407956 46 H 3.322212 3.670068 4.771207 5.480182 5.254124 47 H 4.008766 4.737806 5.665790 5.992549 5.434386 48 H 2.662392 3.192077 3.949806 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430692 4.822238 4.808066 0.000000 35 H 2.807475 7.106731 4.793402 3.518987 0.000000 36 H 7.816811 8.631818 8.543856 5.258358 5.204848 37 H 9.100181 8.215346 9.227715 5.649254 6.812179 38 H 10.996805 8.904223 10.812706 7.019757 8.936640 39 H 9.407909 7.081241 9.301187 4.984542 8.066287 40 H 7.091792 6.215296 7.405729 2.731335 5.606511 41 H 3.368342 5.172691 3.973055 3.164632 4.516601 42 H 3.389503 7.965431 4.643310 6.927122 6.047156 43 H 2.133472 8.032129 4.069591 6.551269 4.550154 44 H 2.775166 5.156291 2.734514 3.611920 2.594812 45 H 4.087953 4.572745 3.812817 2.518249 3.038810 46 H 4.258875 7.272829 6.122206 2.676363 3.059560 47 H 4.440081 8.507062 6.783141 3.933826 2.523646 48 H 3.086975 7.800566 5.644992 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461850 0.000000 39 H 6.299331 4.955672 4.297981 0.000000 40 H 4.754571 4.294941 4.956054 2.478379 0.000000 41 H 8.218186 8.812492 10.093440 7.335956 5.439486 42 H 11.075725 12.220307 13.896827 11.572393 9.489734 43 H 9.680615 11.114272 13.085602 11.515858 9.207511 44 H 6.009822 7.058660 8.999952 8.225997 6.039484 45 H 4.786946 5.462729 7.270671 6.585731 4.512092 46 H 5.816203 6.879730 8.452520 6.364826 4.026432 47 H 5.399153 6.987033 8.883117 7.543815 5.152029 48 H 6.713365 8.115235 9.923414 8.071534 5.684152 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483949 0.000000 45 H 4.548287 7.165859 6.054862 1.776250 0.000000 46 H 3.505810 6.443050 6.090448 4.754889 4.373842 47 H 4.904110 6.914499 6.016787 4.936838 4.823156 48 H 3.546363 5.176248 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085860912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711707040 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000007 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 -0.000000810 -0.000000655 2 9 -0.000000076 -0.000000348 -0.000000260 3 9 0.000000603 0.000000890 0.000000519 4 8 0.000000180 0.000000293 0.000000014 5 7 -0.000000728 0.000000236 0.000000151 6 7 -0.000000806 0.000000182 0.000000672 7 7 -0.000001076 0.000000387 0.000000825 8 7 0.000000044 -0.000000308 -0.000000127 9 7 -0.000000380 0.000000350 0.000000178 10 6 -0.000000378 0.000000997 0.000000356 11 6 -0.000000232 0.000000491 0.000000548 12 6 -0.000000244 0.000000004 0.000000028 13 6 0.000000105 -0.000000086 -0.000000013 14 6 0.000000310 -0.000000359 -0.000000323 15 6 0.000000690 -0.000000247 -0.000000416 16 6 0.000000149 -0.000000396 -0.000000442 17 6 -0.000000083 -0.000000762 -0.000000553 18 6 -0.000000001 -0.000000446 -0.000000351 19 6 -0.000000048 0.000000136 0.000000335 20 6 -0.000000273 -0.000000181 -0.000000129 21 6 -0.000000331 -0.000000453 -0.000000268 22 6 -0.000000274 -0.000000303 -0.000000172 23 6 -0.000000183 0.000000040 -0.000000002 24 6 0.000000121 0.000000121 0.000000331 25 6 0.000000126 0.000000022 -0.000000027 26 6 0.000000378 0.000000108 -0.000000095 27 6 0.000000408 0.000000501 0.000000159 28 6 0.000000701 0.000000463 0.000000329 29 6 0.000000550 0.000000319 0.000000147 30 6 0.000000273 0.000000094 -0.000000060 31 6 0.000000150 -0.000000059 0.000000014 32 1 -0.000000817 0.000000729 0.000000944 33 1 -0.000000518 0.000000210 0.000000480 34 1 0.000000105 0.000000139 0.000000118 35 1 0.000000119 -0.000000446 -0.000000414 36 1 -0.000000336 -0.000000951 -0.000000585 37 1 -0.000000514 -0.000000667 -0.000000360 38 1 -0.000000565 -0.000000408 -0.000000120 39 1 0.000000207 0.000000425 0.000000233 40 1 0.000000287 0.000000156 -0.000000037 41 1 0.000000421 0.000000622 0.000000276 42 1 0.000000575 0.000000489 0.000000151 43 1 0.000000173 -0.000000063 -0.000000143 44 1 -0.000000456 -0.000000262 -0.000000028 45 1 -0.000000480 -0.000000199 0.000000041 46 1 0.000000781 -0.000000038 -0.000000284 47 1 0.000000753 -0.000000469 -0.000000595 48 1 0.000000796 -0.000000144 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001076 RMS 0.000000418 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 0.000000055 Search for a local minimum. Step number 258 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 166 167 168 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 198 199 200 201 203 204 205 206 207 208 209 211 212 213 214 215 216 217 218 220 222 224 225 226 227 228 229 230 231 232 234 235 236 238 239 240 241 242 243 244 245 246 247 248 249 251 252 253 254 255 256 257 258 DE= -1.96D-11 DEPred=-2.82D-12 R= 6.94D+00 Trust test= 6.94D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00004 0.00063 0.00140 0.00246 Eigenvalues --- 0.00458 0.00554 0.00712 0.00914 0.01268 Eigenvalues --- 0.01361 0.01472 0.01512 0.01630 0.01774 Eigenvalues --- 0.01825 0.01868 0.01928 0.02029 0.02103 Eigenvalues --- 0.02135 0.02144 0.02157 0.02185 0.02209 Eigenvalues --- 0.02242 0.02252 0.02308 0.02350 0.02451 Eigenvalues --- 0.02624 0.02865 0.03267 0.03582 0.04041 Eigenvalues --- 0.04250 0.04359 0.04384 0.04912 0.05143 Eigenvalues --- 0.05327 0.05498 0.05624 0.05910 0.06392 Eigenvalues --- 0.06546 0.07498 0.08149 0.08545 0.08857 Eigenvalues --- 0.09422 0.10517 0.11505 0.12501 0.13248 Eigenvalues --- 0.13503 0.14095 0.14370 0.14444 0.14756 Eigenvalues --- 0.15145 0.15318 0.15399 0.15688 0.15856 Eigenvalues --- 0.15936 0.16103 0.17016 0.17814 0.18133 Eigenvalues --- 0.19395 0.19923 0.20917 0.21215 0.21611 Eigenvalues --- 0.21893 0.22091 0.22295 0.22637 0.22866 Eigenvalues --- 0.23192 0.23686 0.24404 0.24784 0.24920 Eigenvalues --- 0.26376 0.26920 0.27763 0.28618 0.29082 Eigenvalues --- 0.29706 0.30733 0.31394 0.32138 0.32621 Eigenvalues --- 0.33022 0.33372 0.33855 0.33977 0.34769 Eigenvalues --- 0.34957 0.35001 0.35315 0.35548 0.35617 Eigenvalues --- 0.35925 0.36179 0.36380 0.36653 0.36745 Eigenvalues --- 0.37262 0.38129 0.38428 0.38806 0.40224 Eigenvalues --- 0.42147 0.42560 0.43062 0.44043 0.44881 Eigenvalues --- 0.45514 0.45655 0.46129 0.46447 0.47344 Eigenvalues --- 0.47908 0.48493 0.49143 0.50228 0.50655 Eigenvalues --- 0.51224 0.53034 0.53830 0.56552 0.57215 Eigenvalues --- 0.62766 0.70934 1.28597 Eigenvalue 1 is 1.51D-07 Eigenvector: D65 D67 D63 D59 D62 1 0.25108 0.24339 0.24102 -0.21109 -0.21005 D56 D66 D58 D68 D61 1 -0.20611 0.20609 -0.19938 0.19840 -0.19834 Eigenvalue 2 is 3.82D-05 Eigenvector: D76 D75 D74 D73 D65 1 -0.36652 -0.32530 -0.32374 -0.28252 0.23746 D63 D67 D34 D31 D7 1 0.23070 0.16191 -0.14712 -0.13057 -0.13003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.81737650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 -0.00000 0.00000 -0.00001 -0.00001 2.54724 R9 2.71968 -0.00000 0.00000 -0.00001 -0.00001 2.71967 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46128 0.00000 0.00000 0.00001 0.00001 2.46129 R14 2.60127 -0.00000 0.00000 0.00001 0.00001 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04342 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00001 -0.00001 2.06357 R20 2.06302 0.00000 0.00000 -0.00001 -0.00001 2.06302 R21 2.95279 0.00000 0.00000 0.00001 0.00001 2.95280 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87475 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59097 R30 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 -0.00000 0.00000 0.00001 0.00001 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00001 0.00001 2.64695 R35 2.61628 0.00000 0.00000 -0.00000 -0.00000 2.61627 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00001 0.00001 2.64596 R40 2.61816 0.00000 0.00000 0.00001 0.00001 2.61817 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00001 0.00001 2.04911 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 0.00001 0.00001 1.56256 A2 1.86337 -0.00000 0.00000 -0.00001 -0.00001 1.86336 A3 1.91554 -0.00000 0.00000 0.00001 0.00001 1.91554 A4 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01404 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14883 A12 1.92745 0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00001 0.00001 1.95210 A16 1.91235 -0.00000 0.00000 0.00001 0.00001 1.91237 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 -0.00001 -0.00001 1.92670 A19 1.91590 -0.00000 0.00000 -0.00001 -0.00001 1.91589 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00001 0.00001 1.92682 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86847 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00001 0.00001 1.90544 A26 1.92634 -0.00000 0.00000 -0.00001 -0.00001 1.92633 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92197 A29 1.88710 -0.00000 0.00000 -0.00001 -0.00001 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90901 0.00000 0.00000 0.00001 0.00001 1.90901 A32 1.89275 -0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00001 -0.00001 1.91513 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 0.00001 0.00001 2.14005 A41 2.16074 0.00000 0.00000 -0.00001 -0.00001 2.16072 A42 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00001 0.00001 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 -0.00000 0.00000 0.00000 0.00000 2.20884 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00001 -0.00001 2.09635 A53 2.07784 -0.00000 0.00000 0.00001 0.00001 2.07785 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08834 A57 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 -0.00001 -0.00001 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 -0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12377 A80 2.07824 0.00000 0.00000 -0.00000 -0.00000 2.07823 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 0.00000 0.00000 -0.00001 -0.00001 3.14455 D1 -0.00055 -0.00000 0.00000 -0.00002 -0.00002 -0.00057 D2 3.13027 -0.00000 0.00000 0.00001 0.00001 3.13028 D3 0.00785 -0.00000 0.00000 0.00002 0.00002 0.00786 D4 -3.10852 0.00000 0.00000 -0.00001 -0.00001 -3.10853 D5 1.17170 -0.00000 0.00000 0.00005 0.00005 1.17175 D6 -0.94569 -0.00000 0.00000 0.00005 0.00005 -0.94565 D7 -3.04305 0.00000 0.00000 0.00006 0.00006 -3.04299 D8 0.00975 -0.00000 0.00000 -0.00001 -0.00001 0.00973 D9 3.06965 -0.00000 0.00000 0.00003 0.00003 3.06968 D10 -0.01215 0.00000 0.00000 0.00001 0.00001 -0.01214 D11 3.13150 0.00000 0.00000 0.00001 0.00001 3.13151 D12 -3.06207 -0.00000 0.00000 -0.00003 -0.00003 -3.06210 D13 0.08158 -0.00000 0.00000 -0.00003 -0.00003 0.08155 D14 -1.59786 -0.00000 0.00000 -0.00003 -0.00003 -1.59789 D15 2.54297 -0.00000 0.00000 -0.00003 -0.00003 2.54294 D16 0.49279 0.00000 0.00000 -0.00004 -0.00004 0.49276 D17 1.44374 -0.00000 0.00000 0.00002 0.00002 1.44376 D18 -0.69862 -0.00000 0.00000 0.00001 0.00001 -0.69860 D19 -2.74880 0.00000 0.00000 0.00001 0.00001 -2.74878 D20 -0.00461 0.00000 0.00000 0.00001 0.00001 -0.00460 D21 3.12965 -0.00000 0.00000 0.00000 0.00000 3.12965 D22 -0.00233 -0.00000 0.00000 -0.00001 -0.00001 -0.00234 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13645 D24 0.00853 0.00000 0.00000 -0.00000 -0.00000 0.00853 D25 -3.13522 0.00000 0.00000 -0.00000 -0.00000 -3.13522 D26 -0.00698 0.00000 0.00000 0.00002 0.00002 -0.00696 D27 -3.13765 0.00000 0.00000 -0.00001 -0.00001 -3.13766 D28 0.01338 -0.00000 0.00000 -0.00000 -0.00000 0.01337 D29 -3.14087 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-1.05046 D48 -0.03800 -0.00000 0.00000 0.00004 0.00004 -0.03796 D49 3.13868 -0.00000 0.00000 0.00000 0.00000 3.13868 D50 2.03994 0.00000 0.00000 0.00004 0.00004 2.03998 D51 -1.06657 -0.00000 0.00000 0.00000 0.00000 -1.06656 D52 -2.13566 -0.00000 0.00000 0.00004 0.00004 -2.13562 D53 1.04102 -0.00000 0.00000 0.00000 0.00000 1.04103 D54 0.99649 0.00000 0.00000 0.00006 0.00006 0.99655 D55 3.09549 0.00000 0.00000 0.00006 0.00006 3.09555 D56 -1.08990 0.00000 0.00000 0.00007 0.00007 -1.08983 D57 -1.13173 -0.00000 0.00000 0.00007 0.00007 -1.13166 D58 0.96728 -0.00000 0.00000 0.00006 0.00006 0.96734 D59 3.06507 -0.00000 0.00000 0.00007 0.00007 3.06514 D60 3.07719 0.00000 0.00000 0.00006 0.00006 3.07725 D61 -1.10699 0.00000 0.00000 0.00006 0.00006 -1.10693 D62 0.99080 0.00000 0.00000 0.00007 0.00007 0.99087 D63 2.36183 -0.00000 0.00000 -0.00011 -0.00011 2.36172 D64 -0.79164 -0.00000 0.00000 -0.00008 -0.00008 -0.79172 D65 -1.78413 0.00000 0.00000 -0.00011 -0.00011 -1.78424 D66 1.34558 -0.00000 0.00000 -0.00008 -0.00008 1.34550 D67 0.30013 -0.00000 0.00000 -0.00010 -0.00010 0.30003 D68 -2.85335 -0.00000 0.00000 -0.00007 -0.00007 -2.85341 D69 -0.01351 0.00000 0.00000 -0.00001 -0.00001 -0.01352 D70 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D71 3.10044 -0.00000 0.00000 0.00002 0.00002 3.10045 D72 -0.02744 0.00000 0.00000 0.00002 0.00002 -0.02742 D73 2.87459 0.00000 0.00000 0.00002 0.00002 2.87461 D74 -0.26742 0.00000 0.00000 0.00001 0.00001 -0.26741 D75 -0.28139 0.00000 0.00000 0.00002 0.00002 -0.28137 D76 2.85978 -0.00000 0.00000 0.00000 0.00000 2.85979 D77 3.12869 -0.00000 0.00000 -0.00002 -0.00002 3.12867 D78 -0.03515 -0.00000 0.00000 -0.00002 -0.00002 -0.03517 D79 -0.01249 -0.00000 0.00000 0.00000 0.00000 -0.01249 D80 3.10686 0.00000 0.00000 -0.00000 -0.00000 3.10686 D81 -3.13190 0.00000 0.00000 0.00002 0.00002 -3.13187 D82 0.00364 0.00000 0.00000 0.00000 0.00000 0.00365 D83 0.00929 0.00000 0.00000 0.00001 0.00001 0.00930 D84 -3.13836 -0.00000 0.00000 -0.00001 -0.00001 -3.13837 D85 0.00648 0.00000 0.00000 -0.00001 -0.00001 0.00647 D86 3.13770 0.00000 0.00000 0.00001 0.00001 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00001 -0.00001 -3.11311 D88 0.01812 -0.00000 0.00000 0.00001 0.00001 0.01812 D89 3.14127 0.00000 0.00000 0.00002 0.00002 3.14129 D90 0.00287 0.00000 0.00000 0.00001 0.00001 0.00288 D91 0.00996 0.00000 0.00000 0.00001 0.00001 0.00997 D92 -3.12843 -0.00000 0.00000 -0.00001 -0.00001 -3.12844 D93 3.13877 -0.00000 0.00000 -0.00001 -0.00001 3.13876 D94 -0.00093 -0.00000 0.00000 -0.00001 -0.00001 -0.00094 D95 -0.00603 -0.00000 0.00000 0.00000 0.00000 -0.00602 D96 3.13746 0.00000 0.00000 0.00001 0.00001 3.13747 D97 -0.00013 -0.00000 0.00000 -0.00001 -0.00001 -0.00014 D98 -3.13561 0.00000 0.00000 0.00001 0.00001 -3.13560 D99 3.13955 -0.00000 0.00000 -0.00001 -0.00001 3.13954 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 -0.00004 -0.00004 -3.10977 D102 0.01954 -0.00000 0.00000 -0.00003 -0.00003 0.01951 D103 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00143 D104 3.12784 0.00000 0.00000 0.00001 0.00001 3.12785 D105 -0.02519 0.00000 0.00000 0.00004 0.00004 -0.02515 D106 3.10742 0.00000 0.00000 0.00004 0.00004 3.10746 D107 -3.13269 -0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00001 -0.00001 -3.12709 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00001 0.00001 3.13834 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00001 -0.00001 -3.13983 D120 0.00184 0.00000 0.00000 -0.00001 -0.00001 0.00183 D121 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.554038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989532 7.932823 6.655236 2 9 0 -2.048432 10.786326 2.831770 3 9 0 2.369561 9.509966 -0.033341 4 8 0 1.063310 8.401930 4.432495 5 7 0 1.116118 11.122908 5.115052 6 7 0 2.082004 10.826932 6.007317 7 7 0 2.796504 12.409417 4.554845 8 7 0 -0.503994 7.371628 6.474172 9 7 0 3.790267 4.335149 11.992500 10 6 0 3.063829 11.625599 5.630540 11 6 0 1.562525 12.059239 4.254269 12 6 0 -0.124557 10.393545 5.118198 13 6 0 -0.076225 9.167909 4.167959 14 6 0 -1.366503 8.305740 4.350763 15 6 0 -1.345459 7.084232 3.427098 16 6 0 -1.491283 7.859295 5.778584 17 6 0 -2.204416 7.262163 8.025301 18 6 0 -0.879849 7.033879 7.754610 19 6 0 3.001805 4.797800 11.275712 20 6 0 0.115788 6.469323 8.673849 21 6 0 -0.119530 6.404989 10.053577 22 6 0 0.820896 5.856389 10.908797 23 6 0 2.028305 5.364633 10.395330 24 6 0 2.278066 5.434304 9.019370 25 6 0 1.328970 5.981760 8.171402 26 6 0 0.036632 9.654016 2.730891 27 6 0 1.163776 9.344251 1.971460 28 6 0 1.277945 9.821886 0.674949 29 6 0 0.301284 10.612441 0.088961 30 6 0 -0.827821 10.929742 0.836396 31 6 0 -0.939391 10.449620 2.130118 32 1 0 4.007847 11.647401 6.157443 33 1 0 0.960161 12.445540 3.443386 34 1 0 0.944331 8.018666 5.319629 35 1 0 -2.230640 8.930526 4.106677 36 1 0 -2.751763 7.052766 8.932960 37 1 0 -1.038815 6.806229 10.468521 38 1 0 0.634345 5.812721 11.976569 39 1 0 3.214955 5.056671 8.623732 40 1 0 1.516928 6.032142 7.104665 41 1 0 1.949495 8.739800 2.406818 42 1 0 0.429742 10.968578 -0.926819 43 1 0 -1.624456 11.544274 0.431851 44 1 0 -0.941907 11.060916 4.837130 45 1 0 -0.279918 10.058456 6.145520 46 1 0 -0.449723 6.490487 3.621426 47 1 0 -2.227519 6.459934 3.592019 48 1 0 -1.333019 7.398070 2.380260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862821 0.000000 3 F 8.714603 5.418175 0.000000 4 O 4.646091 4.234454 4.783066 0.000000 5 N 5.422653 3.916765 5.538831 2.805779 0.000000 6 N 5.875044 5.210207 6.189235 3.065686 1.347841 7 N 7.611159 5.392292 5.444313 4.367938 2.189208 8 N 2.554530 5.226140 7.428158 2.772437 4.306283 9 N 9.348546 12.634360 13.168826 9.007146 10.026167 10 C 7.164479 5.888353 6.085840 3.978621 2.076536 11 C 6.596451 4.084461 5.053087 3.695522 1.347940 12 C 4.077464 3.013855 5.791346 2.418211 1.439186 13 C 4.024840 2.879978 4.873376 1.398300 2.478042 14 C 2.843217 2.987586 5.884616 2.433090 3.831969 15 C 3.720746 3.814982 5.626740 2.923922 5.021898 16 C 1.737433 4.190661 7.170028 2.938087 4.229656 17 C 1.715597 6.278281 9.534967 4.988522 5.865224 18 C 2.543125 6.299269 8.794422 4.084591 5.260353 19 C 8.189828 11.518137 12.267799 7.973527 9.028651 20 C 3.982417 7.579594 9.494217 4.756243 5.943193 21 C 4.703181 8.664368 10.843540 6.081402 6.940794 22 C 6.076490 9.888159 11.639475 6.962832 7.835232 23 C 6.764806 10.159822 11.227530 6.761050 7.865822 24 C 6.291209 9.254680 9.928291 5.596593 6.996716 25 C 4.975426 7.937403 8.991600 4.461752 5.984813 26 C 5.246013 2.374826 3.619984 2.348881 3.001193 27 C 6.417153 3.624638 2.345337 2.637187 3.612211 28 C 7.585759 4.080050 1.338131 4.022623 4.629618 29 C 7.818297 3.615854 2.346951 4.932882 5.117238 30 C 6.892997 2.343497 3.604921 4.785200 4.703521 31 C 5.569024 1.354865 4.063578 3.674886 3.686227 32 H 7.937833 6.962763 6.751178 4.709440 3.118295 33 H 6.802989 3.489800 4.763573 4.164103 2.137322 34 H 4.155296 4.775564 5.736684 0.973680 3.115716 35 H 2.840154 2.258889 6.215895 3.351966 4.126033 36 H 2.453378 7.187395 10.614157 6.052207 6.789918 37 H 4.428957 8.670666 11.367335 6.587776 7.206739 38 H 6.778193 10.749948 12.685366 7.987557 8.689684 39 H 7.116382 9.699434 9.771972 5.778131 7.315407 40 H 4.911492 7.319269 7.985823 3.600300 5.480430 41 H 6.564620 4.511349 2.593065 2.236704 3.702466 42 H 8.854083 4.505725 2.586261 5.975896 6.082692 43 H 7.323696 2.552225 4.506327 5.753570 5.442488 44 H 4.157311 2.306786 6.090382 3.354822 2.077632 45 H 3.481398 3.826013 6.745288 2.735470 2.035643 46 H 4.211290 4.651200 5.515699 2.569186 5.112935 47 H 3.483297 4.396330 6.601445 3.912455 5.936570 48 H 4.615778 3.492270 4.898436 3.310860 5.229893 6 7 8 9 10 6 N 0.000000 7 N 2.263724 0.000000 8 N 4.341021 6.321109 0.000000 9 N 8.993543 11.022708 7.623176 0.000000 10 C 1.320534 1.357555 5.615812 9.703242 0.000000 11 C 2.204908 1.317450 5.583204 11.158163 2.082325 12 C 2.418113 3.593564 3.333859 9.964237 3.456336 13 C 3.285354 4.348520 2.954358 9.976410 4.247272 14 C 4.581788 5.849140 2.474946 10.037630 5.682177 15 C 5.693227 6.839976 3.174165 10.358535 6.702312 16 C 4.650545 6.370736 1.302460 8.884094 5.912361 17 C 5.929016 7.971668 2.304217 7.761591 7.247679 18 C 5.119849 7.256065 1.376540 6.859507 6.414683 19 C 8.059308 10.156226 6.478426 1.161681 8.859495 20 C 5.474043 7.709549 2.457003 5.391654 6.673818 21 C 6.385338 8.648264 3.727512 4.830131 7.546641 22 C 7.093744 9.339054 4.870029 3.507954 8.134773 23 C 7.006729 9.183158 5.080950 2.591389 7.935694 24 C 6.179913 8.297769 4.239234 3.512036 7.101670 25 C 5.359666 7.519836 2.858685 4.834263 6.427958 26 C 4.036613 4.305338 4.417435 11.320668 4.632389 27 C 4.396547 4.328386 5.191061 11.506989 4.712071 28 C 5.485506 4.904583 6.542939 12.825872 5.567822 29 C 6.184166 5.422118 7.205710 13.902216 6.274332 30 C 5.934314 5.399262 6.674546 13.757690 6.213934 31 C 4.929895 4.865903 5.341761 12.530881 5.446251 32 H 2.098709 2.148567 6.224087 9.357578 1.081329 33 H 3.232981 2.146811 6.088842 12.119211 3.143464 34 H 3.107020 4.826400 1.961956 8.136022 4.195105 35 H 5.080127 6.129903 3.319112 10.934121 6.133268 36 H 6.794779 8.868194 3.346607 7.716500 8.101721 37 H 6.768153 9.004274 4.069463 5.634605 7.966434 38 H 7.929060 10.162348 5.831156 3.484726 8.942260 39 H 6.436234 8.413906 4.879571 3.492875 7.220308 40 H 4.951110 6.986311 2.505169 5.651440 5.987714 41 H 4.163805 4.335612 4.943164 10.708627 4.467881 42 H 7.129676 6.142167 8.281581 14.906518 7.097115 43 H 6.733369 6.106753 7.428059 14.660808 7.000928 44 H 3.250866 3.984201 4.059867 10.900859 4.122413 45 H 2.487636 4.185886 2.716113 9.138370 3.728510 46 H 5.559395 6.814909 2.986221 9.627973 6.538422 47 H 6.593658 7.846285 3.479731 10.549717 7.670594 48 H 6.047728 6.848020 4.177092 11.314800 6.911482 11 12 13 14 15 11 C 0.000000 12 C 2.523323 0.000000 13 C 3.324566 1.551603 0.000000 14 C 4.762066 2.547609 1.562552 0.000000 15 C 5.821622 3.911773 2.549812 1.531562 0.000000 16 C 5.411914 2.954061 2.511767 1.501185 2.480216 17 C 7.170946 4.752116 4.800015 3.910675 4.681126 18 C 6.593317 4.336875 4.250172 3.666148 4.352780 19 C 10.202974 8.888277 8.893384 8.907451 9.258899 20 C 7.271375 5.300937 5.255690 4.925311 5.481036 21 C 8.272353 6.345594 6.502008 6.139209 6.773072 22 C 9.127328 7.416920 7.563722 7.334293 7.885209 23 C 9.096557 7.600848 7.594347 7.530713 7.930673 24 C 8.191944 6.751726 6.558862 6.582091 6.864816 25 C 7.234241 5.558655 5.306004 5.221470 5.556657 26 C 3.230190 2.504420 1.521250 2.531921 2.999779 27 C 3.569506 3.558480 2.528499 3.625176 3.677340 28 C 4.230634 4.694280 3.802970 4.775292 4.685224 29 C 4.586255 5.051977 4.343663 5.124971 5.128662 30 C 4.321038 4.372175 3.842950 4.418862 4.665580 31 C 3.655472 3.097696 2.557466 3.116073 3.629447 32 H 3.125905 4.441728 5.175478 6.581370 7.545541 33 H 1.081481 2.862219 3.513114 4.834733 5.836075 34 H 4.224143 2.612115 1.920583 2.522115 3.114157 35 H 4.919220 2.756661 2.168319 1.093923 2.157354 36 H 8.097407 5.710991 5.859826 4.948274 5.682710 37 H 8.542717 6.506201 6.797146 6.307367 7.053577 38 H 9.975692 8.282338 8.528575 8.268703 8.867345 39 H 8.417760 7.205784 6.898410 7.057229 7.205094 40 H 6.667289 5.065803 4.582076 4.589924 4.777516 41 H 3.818572 3.793170 2.718168 3.868226 3.826042 42 H 5.414463 6.097552 5.427262 6.178193 6.098859 43 H 5.003291 5.053288 4.690696 5.090433 5.379714 44 H 2.758362 1.091992 2.186474 2.829811 4.238521 45 H 3.312788 1.091702 2.178374 2.733832 4.167878 46 H 5.954883 4.192841 2.758041 2.160454 1.092080 47 H 6.793764 4.714336 3.506123 2.173486 1.093150 48 H 5.798498 4.234330 2.812068 2.169762 1.092940 16 17 18 19 20 16 C 0.000000 17 C 2.431638 0.000000 18 C 2.227070 1.371081 0.000000 19 C 7.731688 6.613848 5.697846 0.000000 20 C 3.591275 2.536248 1.467998 4.229985 0.000000 21 C 4.719352 3.032392 2.501767 3.717445 1.401129 22 C 5.973014 4.409451 3.771991 2.451856 2.422366 23 C 6.318638 5.208991 4.268155 1.429711 2.800279 24 C 5.530937 4.941850 3.759080 2.453572 2.422002 25 C 4.147836 3.761062 2.481844 3.719795 1.400707 26 C 3.852789 6.226880 5.739583 10.265917 6.742943 27 C 4.873257 7.233865 6.554315 10.517493 7.367870 28 C 6.129231 8.526822 7.908897 11.857036 8.750582 29 C 6.570001 8.971531 8.541859 12.893651 9.534156 30 C 5.856027 8.186972 7.939908 12.698270 9.067050 31 C 4.508400 6.820070 6.580710 11.450676 7.731531 32 H 6.688327 7.830161 6.908336 8.609636 6.949310 33 H 5.700560 7.607621 7.159495 11.135599 7.986606 34 H 2.483597 4.219901 3.197901 7.076871 3.786521 35 H 2.118834 4.259077 4.327738 9.790452 5.694058 36 H 3.491330 1.080407 2.211996 6.608851 2.937753 37 H 4.827958 2.745146 2.728077 4.583879 2.160430 38 H 6.864530 5.076609 4.648542 2.669481 3.407050 39 H 6.172378 5.881488 4.629487 2.673097 3.406308 40 H 3.761159 4.026031 2.677769 4.596312 2.148641 41 H 4.897249 7.141830 6.286035 9.762376 6.913264 42 H 7.636780 10.040754 9.621024 13.913869 10.607294 43 H 6.494949 8.736894 8.632549 13.583318 9.834333 44 H 3.382090 5.117508 4.973185 9.809935 6.076336 45 H 2.537392 3.880273 3.478096 8.047551 4.408050 46 H 2.758952 4.802973 4.190883 8.565415 5.084017 47 H 2.698392 4.505340 4.412798 9.441803 5.596085 48 H 3.433130 5.713518 5.405704 10.231381 6.524636 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410878 1.401181 0.000000 24 C 2.785727 2.423104 1.400179 0.000000 25 C 2.412438 2.786967 2.411591 1.385474 0.000000 26 C 8.012634 9.050701 9.006065 7.897782 6.689901 27 C 8.695214 9.599935 9.356621 8.136483 7.054993 28 C 10.079027 10.984794 10.719886 9.480531 8.422944 29 C 10.824662 11.830421 11.693730 10.510612 9.371510 30 C 10.292303 11.397826 11.423709 10.334768 9.106953 31 C 8.933779 10.062882 10.147810 9.108634 7.848844 32 H 7.726447 8.140507 7.832717 7.055873 6.582698 33 H 9.019347 9.958347 9.980467 9.054606 8.016896 34 H 5.113318 5.994121 5.829377 4.705939 3.525556 35 H 6.797113 8.064182 8.390552 7.529046 6.155326 36 H 2.933266 4.254309 5.276113 5.284511 4.287121 37 H 1.085475 2.134142 3.389805 3.870905 3.400427 38 H 2.148722 1.084825 2.155046 3.404415 3.871740 39 H 3.870557 3.404790 2.154424 1.084850 2.148798 40 H 3.393095 3.871275 3.396403 2.145421 1.084341 41 H 8.258640 9.048284 8.672617 7.400007 6.420457 42 H 11.903661 12.898422 12.733839 11.531312 10.414154 43 H 11.011570 12.169560 12.280128 11.238633 9.978223 44 H 7.040262 8.189000 8.494904 7.714799 6.486300 45 H 5.352238 6.446547 6.739492 6.015403 4.828268 46 H 6.441189 7.424442 7.300271 6.139556 4.911704 47 H 6.796938 7.949361 8.099183 7.127997 5.817904 48 H 7.831894 8.930402 8.926070 7.808591 6.529123 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407474 1.386402 0.000000 29 C 2.822837 2.428168 1.386444 0.000000 30 C 2.442103 2.787223 2.384882 1.390761 0.000000 31 C 1.395183 2.381245 2.725462 2.394181 1.384443 32 H 5.611184 5.560188 6.390822 7.185835 7.225805 33 H 3.025419 3.438898 3.827374 3.878986 3.505841 34 H 3.193721 3.607709 4.993591 5.873760 5.631542 35 H 2.748954 4.031424 4.988131 5.038007 4.081606 36 H 7.280612 8.309322 9.596943 10.010429 9.180786 37 H 8.314890 9.137451 10.505979 11.136353 10.479776 38 H 10.029724 10.623286 12.008923 12.824330 12.346064 39 H 8.121754 8.175781 9.467968 10.592373 10.558390 40 H 5.868488 6.119198 7.467297 8.466229 8.293102 41 H 2.144727 1.082705 2.149711 3.405267 3.869826 42 H 3.906590 3.402538 2.144764 1.084041 2.166080 43 H 3.408500 3.871012 3.383733 2.166647 1.084405 44 H 2.715355 3.948786 4.877160 4.928667 4.004509 45 H 3.453038 4.474050 5.692983 6.109550 5.407970 46 H 3.322275 3.670113 4.771245 5.480220 5.254173 47 H 4.008751 4.737761 5.665712 5.992459 5.434317 48 H 2.662363 3.191978 3.949696 4.272373 3.887345 31 32 33 34 35 31 C 0.000000 32 H 6.490700 0.000000 33 H 3.052322 4.158307 0.000000 34 H 4.430680 4.822322 4.808092 0.000000 35 H 2.807446 7.106741 4.793380 3.518974 0.000000 36 H 7.816774 8.631714 8.543759 5.258349 5.204859 37 H 9.100173 8.215299 9.227690 5.649244 6.812205 38 H 10.996821 8.904282 10.812754 7.019768 8.936668 39 H 9.407949 7.081595 9.301369 4.984601 8.066290 40 H 7.091808 6.215549 7.405851 2.731392 5.606499 41 H 3.368339 5.172828 3.973130 3.164625 4.516572 42 H 3.389500 7.965576 4.643431 6.927113 6.047096 43 H 2.133470 8.032178 4.069628 6.551255 4.550108 44 H 2.775176 5.156284 2.734515 3.611923 2.594794 45 H 4.087954 4.572725 3.812807 2.518259 3.038819 46 H 4.258932 7.272900 6.122265 2.676305 3.059563 47 H 4.440048 8.507115 6.783132 3.933816 2.523630 48 H 3.086984 7.800562 5.644986 3.769794 2.476824 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718792 2.461855 0.000000 39 H 6.299345 4.955679 4.297985 0.000000 40 H 4.754583 4.294945 4.956061 2.478387 0.000000 41 H 8.218177 8.812476 10.093440 7.335997 5.439513 42 H 11.075685 12.220294 13.896839 11.572427 9.489737 43 H 9.680564 11.114261 13.085618 11.515894 9.207516 44 H 6.009714 7.058635 8.999984 8.226106 6.039550 45 H 4.786858 5.462713 7.270713 6.585858 4.512186 46 H 5.816179 6.879639 8.452395 6.364649 4.026258 47 H 5.399252 6.987074 8.883120 7.543726 5.151948 48 H 6.713415 8.115220 9.923356 8.071379 5.684010 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953654 2.529257 0.000000 44 H 4.433306 5.925627 4.483970 0.000000 45 H 4.548300 7.165886 6.054871 1.776244 0.000000 46 H 3.505841 6.443080 6.090496 4.754893 4.373819 47 H 4.904073 6.914391 6.016715 4.936814 4.823161 48 H 3.546243 5.176159 4.590451 4.427823 4.729044 46 47 48 46 H 0.000000 47 H 1.778302 0.000000 48 H 1.773249 1.774427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340533 0.0735350 0.0657714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5041590110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4667437521 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000157 0.000041 -0.000032 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001553 -0.000002020 -0.000001624 2 9 0.000000701 -0.000001153 -0.000001180 3 9 0.000001552 0.000000827 -0.000000087 4 8 -0.000002582 0.000000315 0.000000826 5 7 -0.000001042 0.000002670 0.000000238 6 7 0.000001613 -0.000002071 0.000001946 7 7 -0.000002944 0.000000178 -0.000001436 8 7 -0.000003573 -0.000000601 0.000000572 9 7 -0.000000136 -0.000000320 0.000000247 10 6 -0.000001867 0.000001960 0.000000422 11 6 0.000005543 0.000002388 0.000001174 12 6 -0.000003035 -0.000005016 -0.000000545 13 6 0.000001372 0.000001151 -0.000002120 14 6 0.000000387 0.000000199 0.000001158 15 6 0.000002876 -0.000000073 0.000000650 16 6 0.000004117 -0.000000766 0.000004221 17 6 0.000003830 0.000000548 -0.000001307 18 6 0.000001085 0.000000401 -0.000002787 19 6 -0.000001363 0.000002407 0.000000055 20 6 0.000002464 -0.000001959 -0.000004686 21 6 0.000000256 0.000000401 -0.000001606 22 6 0.000002353 -0.000002003 -0.000000791 23 6 -0.000000040 -0.000000724 -0.000003289 24 6 -0.000003507 0.000001895 0.000000817 25 6 -0.000000602 -0.000000772 0.000000915 26 6 -0.000001297 -0.000001183 0.000001677 27 6 0.000002126 -0.000000116 0.000000248 28 6 0.000001134 -0.000000350 0.000001030 29 6 0.000000684 0.000000480 -0.000001341 30 6 -0.000001113 0.000000812 0.000001369 31 6 -0.000001683 0.000002164 0.000000365 32 1 -0.000001954 0.000000765 0.000000196 33 1 -0.000000367 0.000000108 0.000000503 34 1 0.000001466 -0.000000896 0.000001552 35 1 -0.000000071 -0.000000735 -0.000000871 36 1 -0.000001196 -0.000001235 -0.000000518 37 1 -0.000001427 -0.000000564 0.000000828 38 1 -0.000000985 -0.000000113 0.000001013 39 1 -0.000000645 0.000000968 0.000000946 40 1 -0.000000426 0.000000434 0.000003697 41 1 0.000000090 0.000000951 -0.000000378 42 1 0.000000993 0.000000812 -0.000000221 43 1 0.000000196 -0.000000173 -0.000000524 44 1 -0.000001061 0.000001628 -0.000000358 45 1 -0.000001052 -0.000000810 0.000001776 46 1 -0.000000504 0.000000204 -0.000001291 47 1 0.000000790 -0.000000619 -0.000000603 48 1 0.000000396 -0.000000392 -0.000000879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005543 RMS 0.000001639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005089 RMS 0.000001052 Search for a local minimum. Step number 259 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 6.89D-10 DEPred=-1.55D-11 R=-4.44D+01 Trust test=-4.44D+01 RLast= 3.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00015 0.00137 0.00157 0.00282 Eigenvalues --- 0.00442 0.00653 0.00680 0.00863 0.00986 Eigenvalues --- 0.01296 0.01404 0.01508 0.01576 0.01709 Eigenvalues --- 0.01869 0.01924 0.01971 0.01996 0.02052 Eigenvalues --- 0.02117 0.02141 0.02178 0.02192 0.02201 Eigenvalues --- 0.02213 0.02283 0.02341 0.02362 0.02571 Eigenvalues --- 0.02737 0.02995 0.03405 0.03532 0.04188 Eigenvalues --- 0.04264 0.04380 0.04798 0.04983 0.05169 Eigenvalues --- 0.05217 0.05386 0.05508 0.05593 0.06349 Eigenvalues --- 0.06722 0.07498 0.07678 0.08348 0.08900 Eigenvalues --- 0.10169 0.11461 0.11944 0.12450 0.13071 Eigenvalues --- 0.13591 0.13959 0.14015 0.14291 0.14705 Eigenvalues --- 0.14935 0.15225 0.15433 0.15540 0.15860 Eigenvalues --- 0.15906 0.16864 0.17242 0.17781 0.18061 Eigenvalues --- 0.19067 0.20343 0.20793 0.21032 0.21488 Eigenvalues --- 0.21739 0.21973 0.22184 0.22631 0.22909 Eigenvalues --- 0.23281 0.23974 0.24395 0.24764 0.25199 Eigenvalues --- 0.26399 0.27264 0.27783 0.28630 0.28764 Eigenvalues --- 0.28903 0.29856 0.30039 0.31914 0.32180 Eigenvalues --- 0.33255 0.33794 0.34114 0.34504 0.34678 Eigenvalues --- 0.34792 0.34948 0.35198 0.35397 0.35529 Eigenvalues --- 0.35860 0.36167 0.36372 0.36662 0.36808 Eigenvalues --- 0.37187 0.37339 0.37582 0.39493 0.40193 Eigenvalues --- 0.41597 0.42482 0.43574 0.44101 0.44783 Eigenvalues --- 0.45289 0.45904 0.46227 0.46693 0.46976 Eigenvalues --- 0.47450 0.47738 0.48905 0.49098 0.50060 Eigenvalues --- 0.50376 0.51564 0.52391 0.54336 0.56459 Eigenvalues --- 0.59819 0.62772 1.23598 Eigenvalue 1 is 1.61D-06 Eigenvector: D33 D35 D34 D30 D32 1 0.22309 0.21895 0.21380 0.20250 0.19836 D31 D36 D38 D37 D76 1 0.19320 0.19002 0.18588 0.18072 0.17348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-8.44569753D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98637. Iteration 1 RMS(Cart)= 0.00010124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00002 0.00002 3.28329 R2 3.24201 -0.00000 0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 -0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 -0.00000 -0.00000 0.00000 0.00000 2.64241 R6 1.83999 0.00000 0.00000 0.00000 0.00001 1.84000 R7 2.54705 0.00000 0.00001 -0.00001 -0.00000 2.54705 R8 2.54724 0.00000 0.00001 -0.00001 -0.00000 2.54724 R9 2.71967 0.00000 0.00001 -0.00001 0.00000 2.71967 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00001 0.00002 2.56542 R12 2.48962 -0.00000 -0.00001 0.00000 -0.00000 2.48962 R13 2.46129 -0.00000 -0.00001 -0.00000 -0.00001 2.46128 R14 2.60128 -0.00000 -0.00001 0.00001 0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04342 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 -0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 0.00001 -0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00001 2.06303 R21 2.95280 -0.00000 -0.00001 -0.00000 -0.00001 2.95279 R22 2.87475 0.00000 -0.00000 -0.00001 -0.00001 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00001 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 0.00000 0.00000 -0.00001 -0.00000 2.06535 R29 2.59097 -0.00000 -0.00000 -0.00001 -0.00001 2.59096 R30 2.04167 0.00000 0.00000 0.00001 0.00001 2.04168 R31 2.77411 -0.00000 -0.00001 -0.00001 -0.00002 2.77410 R32 2.70176 -0.00000 -0.00000 0.00001 0.00001 2.70177 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64695 -0.00001 -0.00001 0.00000 -0.00001 2.64695 R35 2.61627 0.00000 0.00000 -0.00001 -0.00001 2.61627 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00001 2.64784 R38 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64596 -0.00000 -0.00001 0.00001 -0.00000 2.64595 R40 2.61817 -0.00000 -0.00001 0.00001 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04911 -0.00000 -0.00001 0.00000 -0.00001 2.04910 R43 2.63422 0.00000 0.00000 -0.00001 -0.00000 2.63421 R44 2.63651 0.00000 0.00000 -0.00001 -0.00000 2.63651 R45 2.61992 0.00000 0.00000 -0.00001 -0.00000 2.61991 R46 2.04602 -0.00000 -0.00000 -0.00001 -0.00001 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 -0.00000 -0.00001 -0.00000 -0.00001 1.56255 A2 1.86336 0.00000 0.00001 0.00001 0.00002 1.86338 A3 1.91554 -0.00000 -0.00000 0.00000 -0.00000 1.91554 A4 2.10022 0.00000 -0.00000 0.00001 0.00001 2.10023 A5 2.26390 0.00000 0.00000 -0.00001 -0.00001 2.26389 A6 1.78351 -0.00000 -0.00000 -0.00000 -0.00000 1.78351 A7 1.78417 -0.00000 -0.00000 -0.00001 -0.00001 1.78415 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96239 A9 2.01404 0.00000 0.00000 0.00000 0.00001 2.01405 A10 2.12029 -0.00000 -0.00000 0.00001 0.00001 2.12030 A11 2.14883 -0.00000 -0.00000 -0.00001 -0.00001 2.14881 A12 1.92744 0.00000 0.00001 0.00001 0.00001 1.92746 A13 2.14417 -0.00000 -0.00000 0.00001 0.00001 2.14418 A14 2.21157 -0.00000 -0.00000 -0.00002 -0.00002 2.21155 A15 1.95210 -0.00000 -0.00001 0.00002 0.00002 1.95211 A16 1.91237 -0.00000 -0.00001 -0.00001 -0.00002 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00001 1.85490 A18 1.92670 0.00000 0.00001 0.00000 0.00001 1.92671 A19 1.91589 0.00000 0.00001 -0.00002 -0.00001 1.91588 A20 1.89999 -0.00000 0.00000 -0.00000 0.00000 1.89999 A21 1.92009 -0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92682 -0.00000 -0.00001 0.00000 -0.00001 1.92681 A23 1.86847 0.00000 0.00000 -0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 -0.00001 -0.00001 1.91609 A25 1.90544 -0.00000 -0.00001 0.00001 0.00000 1.90544 A26 1.92633 0.00000 0.00001 0.00000 0.00001 1.92634 A27 1.93710 -0.00000 -0.00000 0.00001 0.00000 1.93710 A28 1.92197 -0.00000 0.00000 -0.00001 -0.00001 1.92197 A29 1.88710 0.00000 0.00001 -0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00001 0.00002 1.91514 A31 1.90901 -0.00000 -0.00001 0.00000 -0.00001 1.90901 A32 1.89275 0.00000 -0.00000 -0.00001 -0.00001 1.89274 A33 1.91513 0.00000 0.00001 -0.00000 0.00001 1.91514 A34 1.93201 -0.00000 -0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 -0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 -0.00000 0.00000 0.00000 1.89359 A38 1.89408 -0.00000 -0.00001 -0.00000 -0.00001 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14005 -0.00000 -0.00001 -0.00001 -0.00003 2.14002 A41 2.16072 -0.00000 0.00001 0.00001 0.00002 2.16075 A42 1.92787 0.00000 0.00000 0.00001 0.00001 1.92788 A43 2.11160 -0.00000 -0.00001 -0.00001 -0.00001 2.11159 A44 2.24339 0.00000 0.00000 -0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 0.00000 1.98950 A46 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20884 -0.00000 -0.00000 0.00001 0.00000 2.20884 A48 2.11808 -0.00000 -0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 0.00000 2.09056 A50 2.07454 -0.00000 -0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 -0.00000 0.00000 0.00000 2.10878 A52 2.09635 0.00000 0.00001 -0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00001 -0.00000 -0.00001 2.07784 A54 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A55 2.10267 0.00000 -0.00000 -0.00000 -0.00000 2.10267 A56 2.08834 0.00000 0.00000 -0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 -0.00000 -0.00001 2.09466 A58 2.09832 0.00000 0.00001 0.00000 0.00001 2.09833 A59 2.09020 0.00000 -0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 0.00000 0.00000 -0.00000 0.00000 2.09315 A61 2.08876 -0.00000 -0.00000 0.00001 0.00000 2.08877 A62 2.10127 -0.00000 0.00000 -0.00001 -0.00001 2.10126 A63 2.10751 0.00000 0.00000 -0.00000 -0.00000 2.10751 A64 2.07927 -0.00000 -0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 -0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 -0.00000 -0.00001 -0.00001 2.09858 A67 2.13779 0.00000 0.00000 0.00001 0.00001 2.13780 A68 2.04630 -0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 -0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 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0.00000 0.00001 -0.00045 D118 3.14120 0.00000 0.00001 -0.00001 -0.00000 3.14120 D119 -3.13983 0.00000 0.00001 0.00001 0.00002 -3.13981 D120 0.00183 0.00000 0.00001 -0.00001 0.00001 0.00184 D121 3.13380 0.00000 0.00000 -0.00002 -0.00001 3.13378 D122 0.00103 -0.00000 -0.00000 -0.00001 -0.00001 0.00103 D123 -0.00786 0.00000 -0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14062 -0.00000 -0.00000 0.00001 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000589 0.000006 NO RMS Displacement 0.000101 0.000004 NO Predicted change in Energy=-7.065832D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989576 7.932721 6.655229 2 9 0 -2.048437 10.786290 2.831757 3 9 0 2.369673 9.510053 -0.033225 4 8 0 1.063255 8.401824 4.432486 5 7 0 1.116147 11.122861 5.115033 6 7 0 2.082094 10.826868 6.007226 7 7 0 2.796495 12.409384 4.554719 8 7 0 -0.504011 7.371610 6.474177 9 7 0 3.790332 4.335327 11.992529 10 6 0 3.063885 11.625556 5.630402 11 6 0 1.562502 12.059194 4.254227 12 6 0 -0.124523 10.393484 5.118225 13 6 0 -0.076248 9.167857 4.167964 14 6 0 -1.366554 8.305742 4.350779 15 6 0 -1.345609 7.084274 3.427059 16 6 0 -1.491302 7.859263 5.778594 17 6 0 -2.204446 7.262062 8.025281 18 6 0 -0.879876 7.033815 7.754601 19 6 0 3.001859 4.797965 11.275747 20 6 0 0.115765 6.469287 8.673839 21 6 0 -0.119562 6.404935 10.053564 22 6 0 0.820889 5.856404 10.908794 23 6 0 2.028333 5.364728 10.395344 24 6 0 2.278097 5.434402 9.019386 25 6 0 1.328977 5.981795 8.171407 26 6 0 0.036623 9.653976 2.730905 27 6 0 1.163796 9.344239 1.971508 28 6 0 1.278023 9.821937 0.675028 29 6 0 0.301389 10.612520 0.089032 30 6 0 -0.827751 10.929786 0.836432 31 6 0 -0.939375 10.449607 2.130129 32 1 0 4.007943 11.647357 6.157231 33 1 0 0.960083 12.445523 3.443400 34 1 0 0.944316 8.018606 5.319649 35 1 0 -2.230675 8.930575 4.106752 36 1 0 -2.751804 7.052632 8.932931 37 1 0 -1.038881 6.806106 10.468504 38 1 0 0.634328 5.812737 11.976564 39 1 0 3.215009 5.056819 8.623751 40 1 0 1.516945 6.032186 7.104676 41 1 0 1.949496 8.739773 2.406868 42 1 0 0.429899 10.968712 -0.926723 43 1 0 -1.624366 11.544338 0.431878 44 1 0 -0.941881 11.060871 4.837215 45 1 0 -0.279836 10.058367 6.145551 46 1 0 -0.449836 6.490540 3.621230 47 1 0 -2.227630 6.459946 3.592077 48 1 0 -1.333331 7.398154 2.380234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714640 5.418174 0.000000 4 O 4.646083 4.234459 4.783041 0.000000 5 N 5.422745 3.916788 5.538686 2.805835 0.000000 6 N 5.875188 5.210234 6.189003 3.065726 1.347840 7 N 7.611259 5.392254 5.444037 4.368020 2.189215 8 N 2.554537 5.226139 7.428142 2.772394 4.306283 9 N 9.348538 12.634315 13.168706 9.007086 10.026058 10 C 7.164614 5.888346 6.085553 3.978689 2.076533 11 C 6.596515 4.084432 5.052909 3.695590 1.347939 12 C 4.077532 3.013915 5.791278 2.418215 1.439188 13 C 4.024864 2.879984 4.873358 1.398301 2.478061 14 C 2.843208 2.987560 5.884663 2.433081 3.831978 15 C 3.720695 3.814876 5.626837 2.923944 5.021920 16 C 1.737443 4.190673 7.170041 2.938051 4.229678 17 C 1.715592 6.278313 9.534965 4.988497 5.865292 18 C 2.543126 6.299286 8.794405 4.084562 5.260392 19 C 8.189822 11.518094 12.267692 7.973468 9.028544 20 C 3.982407 7.579592 9.494173 4.756207 5.943199 21 C 4.703169 8.664372 10.843494 6.081376 6.940813 22 C 6.076475 9.888141 11.639402 6.962791 7.835203 23 C 6.764796 10.159786 11.227435 6.760991 7.865740 24 C 6.291201 9.254640 9.928196 5.596524 6.996618 25 C 4.975421 7.937378 8.991532 4.461690 5.984754 26 C 5.246039 2.374823 3.619979 2.348880 3.001177 27 C 6.417174 3.624635 2.345334 2.637170 3.612134 28 C 7.585799 4.080048 1.338131 4.022603 4.629498 29 C 7.818357 3.615856 2.346952 4.932871 5.117125 30 C 6.893060 2.343498 3.604923 4.785196 4.703450 31 C 5.569073 1.354864 4.063577 3.674886 3.686203 32 H 7.937997 6.962755 6.750833 4.709503 3.118294 33 H 6.803017 3.489750 4.763491 4.164185 2.137323 34 H 4.155317 4.775589 5.736664 0.973684 3.115733 35 H 2.840137 2.258872 6.215980 3.351963 4.126011 36 H 2.453369 7.187437 10.614160 6.052189 6.790003 37 H 4.428943 8.670696 11.367316 6.587776 7.206814 38 H 6.778172 10.749928 12.685291 7.987519 8.689659 39 H 7.116374 9.699377 9.771854 5.778045 7.315271 40 H 4.911493 7.319241 7.985758 3.600224 5.480355 41 H 6.564627 4.511345 2.593055 2.236685 3.702396 42 H 8.854154 4.505730 2.586262 5.975883 6.082559 43 H 7.323774 2.552232 4.506328 5.753570 5.442426 44 H 4.157349 2.306886 6.090371 3.354834 2.077620 45 H 3.481499 3.826102 6.745208 2.735438 2.035653 46 H 4.211332 4.651050 5.515626 2.569160 5.112939 47 H 3.483178 4.396300 6.601604 3.912429 5.936583 48 H 4.615679 3.492094 4.898688 3.310999 5.229963 6 7 8 9 10 6 N 0.000000 7 N 2.263736 0.000000 8 N 4.341059 6.321142 0.000000 9 N 8.993444 11.022664 7.623162 0.000000 10 C 1.320534 1.357563 5.615861 9.703186 0.000000 11 C 2.204906 1.317448 5.583199 11.158077 2.082319 12 C 2.418120 3.593569 3.333818 9.964106 3.456338 13 C 3.285368 4.348532 2.954337 9.976352 4.247286 14 C 4.581820 5.849141 2.474955 10.037630 5.682199 15 C 5.693278 6.839988 3.174236 10.358661 6.702357 16 C 4.650604 6.370767 1.302454 8.884074 5.912415 17 C 5.929149 7.971771 2.304213 7.761584 7.247815 18 C 5.119945 7.256148 1.376540 6.859498 6.414791 19 C 8.059215 10.156184 6.478413 1.161680 8.859445 20 C 5.474101 7.709618 2.456994 5.391654 6.673906 21 C 6.385423 8.648357 3.727502 4.830128 7.546759 22 C 7.093766 9.339102 4.870014 3.507955 8.134836 23 C 7.006671 9.183144 5.080934 2.591391 7.935679 24 C 6.179823 8.297731 4.239220 3.512037 7.101623 25 C 5.359627 7.519836 2.858674 4.834263 6.427958 26 C 4.036571 4.305283 4.417417 11.320602 4.632334 27 C 4.396416 4.328256 5.191038 11.506900 4.711926 28 C 5.485321 4.904349 6.542926 12.825771 5.567591 29 C 6.184002 5.421867 7.205710 13.902126 6.274106 30 C 5.934214 5.399077 6.674548 13.757619 6.213781 31 C 4.929856 4.865808 5.341757 12.530821 5.446178 32 H 2.098713 2.148565 6.224163 9.357555 1.081328 33 H 3.232980 2.146799 6.088825 12.119125 3.143454 34 H 3.107030 4.826450 1.961936 8.135950 4.195143 35 H 5.080128 6.129863 3.319103 10.934089 6.133253 36 H 6.794937 8.868322 3.346608 7.716504 8.101886 37 H 6.768309 9.004425 4.069462 5.634598 7.966618 38 H 7.929094 10.162405 5.831137 3.484732 8.942336 39 H 6.436083 8.413821 4.879553 3.492880 7.220199 40 H 4.951037 6.986285 2.505164 5.651436 5.987678 41 H 4.163667 4.335518 4.943134 10.708535 4.467748 42 H 7.129482 6.141866 8.281586 14.906421 7.096845 43 H 6.733284 6.106565 7.428071 14.660745 7.000781 44 H 3.250863 3.984187 4.059806 10.900702 4.122399 45 H 2.487658 4.185910 2.716048 9.138195 3.728529 46 H 5.559441 6.814894 2.986390 9.628219 6.538454 47 H 6.593685 7.846294 3.479726 10.549761 7.670621 48 H 6.047832 6.848085 4.177181 11.314992 6.911586 11 12 13 14 15 11 C 0.000000 12 C 2.523319 0.000000 13 C 3.324571 1.551608 0.000000 14 C 4.762048 2.547603 1.562547 0.000000 15 C 5.821610 3.911772 2.549811 1.531562 0.000000 16 C 5.411916 2.954056 2.511758 1.501187 2.480233 17 C 7.170999 4.752142 4.800018 3.910664 4.681117 18 C 6.593350 4.336866 4.250167 3.666150 4.352823 19 C 10.202889 8.888148 8.893328 8.907453 9.259027 20 C 7.271388 5.300891 5.255669 4.925310 5.481105 21 C 8.272382 6.345559 6.501992 6.139203 6.773128 22 C 9.127314 7.416845 7.563687 7.334284 7.885286 23 C 9.096494 7.600734 7.594295 7.530709 7.930782 24 C 8.191867 6.751602 6.558805 6.582094 6.864942 25 C 7.234198 5.558559 5.305959 5.221476 5.556771 26 C 3.230153 2.504424 1.521246 2.531923 2.999761 27 C 3.569419 3.558441 2.528485 3.625200 3.677388 28 C 4.230474 4.694230 3.802955 4.775331 4.685287 29 C 4.586079 5.051946 4.343656 5.125012 5.128699 30 C 4.320902 4.372173 3.842949 4.418885 4.665564 31 C 3.655400 3.097717 2.557468 3.116076 3.629397 32 H 3.125894 4.441734 5.175492 6.581404 7.545600 33 H 1.081480 2.862215 3.513128 4.834705 5.836050 34 H 4.224172 2.612093 1.920600 2.522157 3.114262 35 H 4.919166 2.756638 2.168318 1.093924 2.157349 36 H 8.097479 5.711031 5.859836 4.948264 5.682694 37 H 8.542796 6.506213 6.797156 6.307363 7.053609 38 H 9.975682 8.282265 8.528539 8.268688 8.867411 39 H 8.417647 7.205635 6.898336 7.057231 7.205235 40 H 6.667230 5.065700 4.582027 4.589942 4.777652 41 H 3.818515 3.793121 2.718152 3.868250 3.826118 42 H 5.414257 6.097513 5.427255 6.178243 6.098910 43 H 5.003154 5.053300 4.690700 5.090458 5.379683 44 H 2.758344 1.091992 2.186486 2.829789 4.238498 45 H 3.312797 1.091707 2.178372 2.733835 4.167889 46 H 5.954838 4.192826 2.757990 2.160456 1.092076 47 H 6.793756 4.714330 3.506119 2.173486 1.093151 48 H 5.798533 4.234361 2.812131 2.169762 1.092938 16 17 18 19 20 16 C 0.000000 17 C 2.431630 0.000000 18 C 2.227063 1.371076 0.000000 19 C 7.731670 6.613842 5.697838 0.000000 20 C 3.591258 2.536236 1.467988 4.229986 0.000000 21 C 4.719333 3.032382 2.501759 3.717439 1.401129 22 C 5.972991 4.409441 3.771980 2.451852 2.422365 23 C 6.318616 5.208981 4.268144 1.429714 2.800276 24 C 5.530918 4.941839 3.759068 2.453579 2.421997 25 C 4.147821 3.761052 2.481835 3.719800 1.400704 26 C 3.852786 6.226882 5.739576 10.265855 6.742920 27 C 4.873254 7.233856 6.554297 10.517411 7.367832 28 C 6.129245 8.526826 7.908887 11.856944 8.750547 29 C 6.570029 8.971556 8.541865 12.893571 9.534136 30 C 5.856055 8.187004 7.939922 12.698206 9.067040 31 C 4.508415 6.820093 6.580719 11.450620 7.731520 32 H 6.688402 7.830338 6.908482 8.609621 6.949444 33 H 5.700544 7.607638 7.159503 11.135513 7.986599 34 H 2.483598 4.219894 3.197887 7.076801 3.786486 35 H 2.118829 4.259048 4.327720 9.790422 5.694032 36 H 3.491326 1.080412 2.211997 6.608854 2.937749 37 H 4.827947 2.745137 2.728077 4.583868 2.160434 38 H 6.864503 5.076595 4.648528 2.669477 3.407046 39 H 6.172356 5.881475 4.629473 2.673110 3.406302 40 H 3.761150 4.026022 2.677762 4.596314 2.148636 41 H 4.897237 7.141808 6.286007 9.762291 6.913219 42 H 7.636817 10.040787 9.621035 13.913783 10.607275 43 H 6.494987 8.736942 8.632575 13.583261 9.834333 44 H 3.382063 5.117498 4.973144 9.809779 6.076260 45 H 2.537393 3.880313 3.478075 8.047376 4.407974 46 H 2.759035 4.803078 4.191042 8.565666 5.084211 47 H 2.698356 4.505244 4.412751 9.441849 5.596060 48 H 3.433137 5.713485 5.405754 10.231568 6.524732 21 22 23 24 25 21 C 0.000000 22 C 1.384468 0.000000 23 C 2.410870 1.401177 0.000000 24 C 2.785718 2.423098 1.400178 0.000000 25 C 2.412432 2.786963 2.411590 1.385473 0.000000 26 C 8.012615 9.050663 9.006008 7.897721 6.689855 27 C 8.695179 9.599878 9.356545 8.136404 7.054932 28 C 10.078992 10.984734 10.719804 9.480449 8.422884 29 C 10.824642 11.830375 11.693662 10.510542 9.371464 30 C 10.292294 11.397793 11.423654 10.334711 9.106917 31 C 8.933772 10.062852 10.147761 9.108582 7.848809 32 H 7.726622 8.140626 7.832745 7.055856 6.582732 33 H 9.019346 9.958312 9.980398 9.054534 8.016852 34 H 5.113289 5.994072 5.829309 4.705862 3.525491 35 H 6.797075 8.064139 8.390518 7.529025 6.155310 36 H 2.933262 4.254307 5.276114 5.284510 4.287118 37 H 1.085477 2.134135 3.389797 3.870898 3.400425 38 H 2.148715 1.084824 2.155045 3.404411 3.871736 39 H 3.870548 3.404786 2.154426 1.084850 2.148793 40 H 3.393087 3.871267 3.396397 2.145416 1.084337 41 H 8.258597 9.048221 8.672536 7.399922 6.420389 42 H 11.903641 12.898373 12.733767 11.531240 10.414108 43 H 11.011573 12.169537 12.280083 11.238586 9.978198 44 H 7.040188 8.188889 8.494764 7.714659 6.486189 45 H 5.352179 6.446439 6.739335 6.015231 4.828127 46 H 6.441376 7.424652 7.300506 6.139798 4.911935 47 H 6.796895 7.949344 8.099207 7.128043 5.817933 48 H 7.831967 8.930509 8.926230 7.808781 6.529291 26 27 28 29 30 26 C 0.000000 27 C 1.393965 0.000000 28 C 2.407470 1.386399 0.000000 29 C 2.822835 2.428168 1.386445 0.000000 30 C 2.442102 2.787223 2.384883 1.390763 0.000000 31 C 1.395182 2.381244 2.725461 2.394183 1.384443 32 H 5.611119 5.560018 6.390553 7.185574 7.225631 33 H 3.025419 3.438884 3.827293 3.878861 3.505723 34 H 3.193734 3.607703 4.993582 5.873763 5.631556 35 H 2.748983 4.031478 4.988208 5.038091 4.081670 36 H 7.280621 8.309319 9.596953 10.010461 9.180827 37 H 8.314897 9.137441 10.505971 11.136361 10.479795 38 H 10.029685 10.623228 12.008860 12.824281 12.346027 39 H 8.121676 8.175683 9.467864 10.592282 10.558314 40 H 5.868440 6.119135 7.467239 8.466185 8.293067 41 H 2.144725 1.082701 2.149703 3.405261 3.869822 42 H 3.906589 3.402537 2.144765 1.084041 2.166083 43 H 3.408501 3.871013 3.383734 2.166647 1.084405 44 H 2.715395 3.948794 4.877165 4.928690 4.004556 45 H 3.453040 4.474001 5.692929 6.109528 5.407987 46 H 3.322145 3.670012 4.771143 5.480099 5.254029 47 H 4.008777 4.737844 5.665842 5.992590 5.434401 48 H 2.662420 3.192169 3.949889 4.272478 3.887333 31 32 33 34 35 31 C 0.000000 32 H 6.490617 0.000000 33 H 3.052262 4.158292 0.000000 34 H 4.430699 4.822364 4.808134 0.000000 35 H 2.807482 7.106738 4.793311 3.519001 0.000000 36 H 7.816806 8.631928 8.543789 5.258347 5.204829 37 H 9.100192 8.215547 9.227728 5.649242 6.812168 38 H 10.996790 8.904420 10.812717 7.019720 8.936615 39 H 9.407879 7.081501 9.301273 4.984508 8.066272 40 H 7.091772 6.215534 7.405803 2.731316 5.606501 41 H 3.368336 5.172666 3.973149 3.164610 4.516618 42 H 3.389502 7.965260 4.643279 6.927114 6.047192 43 H 2.133473 8.032010 4.069493 6.551276 4.550172 44 H 2.775242 5.156274 2.734493 3.611905 2.594750 45 H 4.087991 4.572754 3.812812 2.518191 3.038813 46 H 4.258784 7.272953 6.122198 2.676428 3.059557 47 H 4.440078 8.507151 6.783123 3.933849 2.523670 48 H 3.086927 7.800682 5.644998 3.769986 2.476773 36 37 38 39 40 36 H 0.000000 37 H 2.313626 0.000000 38 H 4.718785 2.461840 0.000000 39 H 6.299343 4.955673 4.297985 0.000000 40 H 4.754581 4.294943 4.956053 2.478377 0.000000 41 H 8.218160 8.812459 10.093378 7.335892 5.439441 42 H 11.075725 12.220302 13.896787 11.572332 9.489696 43 H 9.680621 11.114292 13.085592 11.515826 9.207490 44 H 6.009716 7.058601 8.999869 8.225949 6.039443 45 H 4.786915 5.462716 7.270611 6.585659 4.512037 46 H 5.816284 6.879804 8.452599 6.364893 4.026500 47 H 5.399143 6.987002 8.883091 7.543794 5.152006 48 H 6.713366 8.115253 9.923445 8.071601 5.684214 41 42 43 44 45 41 H 0.000000 42 H 4.288376 0.000000 43 H 4.953651 2.529259 0.000000 44 H 4.433299 5.925644 4.484029 0.000000 45 H 4.548226 7.165857 6.054909 1.776249 0.000000 46 H 3.505783 6.442968 6.090350 4.754856 4.373840 47 H 4.904153 6.914549 6.016796 4.936804 4.823149 48 H 3.546491 5.176276 4.590386 4.427808 4.729079 46 47 48 46 H 0.000000 47 H 1.778297 0.000000 48 H 1.773245 1.774421 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340527 0.0735361 0.0657712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083490685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709337106 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000028 -0.000000 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. B after Tr= 0.000190 -0.000044 0.000039 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002424 -0.000001126 -0.000004248 2 9 0.000000775 -0.000000639 -0.000000521 3 9 0.000001387 0.000000851 -0.000000175 4 8 0.000000534 0.000000992 0.000001299 5 7 -0.000001422 -0.000001897 -0.000002779 6 7 0.000003232 0.000002134 0.000002774 7 7 -0.000003635 -0.000005336 0.000007128 8 7 -0.000001845 -0.000002572 0.000002705 9 7 0.000001720 0.000000487 0.000002499 10 6 0.000000684 0.000002029 -0.000004848 11 6 0.000003175 0.000006873 -0.000000653 12 6 -0.000002926 -0.000005015 0.000001241 13 6 0.000001201 0.000001060 0.000001997 14 6 -0.000000225 0.000001478 0.000002176 15 6 -0.000000379 -0.000000838 0.000002048 16 6 -0.000004206 0.000000036 -0.000001210 17 6 -0.000003059 -0.000001572 0.000004314 18 6 0.000001193 0.000002171 -0.000003892 19 6 -0.000004384 0.000000825 -0.000005126 20 6 0.000004427 -0.000001872 -0.000001064 21 6 -0.000004671 0.000002233 -0.000001319 22 6 0.000001964 -0.000001990 0.000001966 23 6 0.000003693 -0.000001747 -0.000000628 24 6 -0.000000990 0.000000496 -0.000000034 25 6 0.000000350 -0.000001254 0.000001872 26 6 0.000000409 0.000000137 0.000002763 27 6 0.000001788 0.000000919 -0.000001298 28 6 0.000000326 0.000000328 -0.000002081 29 6 0.000000689 0.000000310 0.000000113 30 6 0.000000310 0.000000619 0.000000146 31 6 -0.000002239 0.000002132 0.000000469 32 1 -0.000001626 0.000000249 0.000001784 33 1 -0.000001815 -0.000000945 -0.000000971 34 1 -0.000001168 0.000000892 -0.000002441 35 1 0.000000581 -0.000001191 -0.000000773 36 1 0.000001223 -0.000000946 -0.000002631 37 1 -0.000000158 -0.000000397 -0.000000367 38 1 -0.000000752 -0.000000585 0.000001190 39 1 -0.000000563 0.000001271 0.000001706 40 1 0.000000104 0.000000386 0.000001317 41 1 0.000001776 -0.000000220 0.000001058 42 1 0.000000545 0.000000507 -0.000000039 43 1 0.000000106 -0.000000301 -0.000000105 44 1 -0.000002287 0.000000092 -0.000001439 45 1 -0.000000403 0.000001269 -0.000001113 46 1 0.000002080 -0.000000930 0.000000111 47 1 0.000000991 -0.000000066 -0.000000786 48 1 0.000001065 0.000000662 -0.000002136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007128 RMS 0.000002091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004899 RMS 0.000001266 Search for a local minimum. Step number 260 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= 3.75D-10 DEPred=-7.07D-10 R=-5.30D-01 Trust test=-5.30D-01 RLast= 5.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00002 0.00029 0.00126 0.00159 0.00343 Eigenvalues --- 0.00486 0.00653 0.00701 0.00856 0.00978 Eigenvalues --- 0.01217 0.01428 0.01485 0.01541 0.01774 Eigenvalues --- 0.01917 0.01927 0.01995 0.02009 0.02074 Eigenvalues --- 0.02122 0.02139 0.02165 0.02201 0.02211 Eigenvalues --- 0.02215 0.02281 0.02315 0.02361 0.02538 Eigenvalues --- 0.02726 0.02981 0.03331 0.03518 0.04154 Eigenvalues --- 0.04279 0.04486 0.04744 0.05005 0.05127 Eigenvalues --- 0.05187 0.05306 0.05532 0.05588 0.06242 Eigenvalues --- 0.06467 0.07244 0.07588 0.08558 0.09812 Eigenvalues --- 0.10340 0.11502 0.11971 0.12354 0.13451 Eigenvalues --- 0.13785 0.13905 0.14080 0.14413 0.14729 Eigenvalues --- 0.14876 0.15262 0.15520 0.15646 0.15769 Eigenvalues --- 0.16028 0.17021 0.17226 0.17874 0.18054 Eigenvalues --- 0.19468 0.20394 0.20551 0.20865 0.21519 Eigenvalues --- 0.21752 0.22062 0.22435 0.22589 0.22963 Eigenvalues --- 0.23395 0.24163 0.24354 0.24901 0.25763 Eigenvalues --- 0.26251 0.27382 0.27646 0.28249 0.28804 Eigenvalues --- 0.28907 0.29800 0.31535 0.32009 0.32338 Eigenvalues --- 0.32829 0.33560 0.34054 0.34327 0.34671 Eigenvalues --- 0.34898 0.35008 0.35205 0.35428 0.35687 Eigenvalues --- 0.35818 0.36005 0.36382 0.36414 0.36798 Eigenvalues --- 0.37168 0.37333 0.37641 0.40113 0.40912 Eigenvalues --- 0.41967 0.42475 0.43698 0.44329 0.44844 Eigenvalues --- 0.45374 0.45580 0.46180 0.46457 0.46598 Eigenvalues --- 0.47524 0.47679 0.48644 0.49005 0.50008 Eigenvalues --- 0.50339 0.51316 0.51763 0.53852 0.56522 Eigenvalues --- 0.59552 0.61808 1.23184 Eigenvalue 1 is 2.10D-05 Eigenvector: D76 D75 D74 D65 D63 1 -0.30208 -0.25566 -0.24771 0.22536 0.22131 D73 D22 D20 D12 D34 1 -0.20129 0.16461 -0.16189 0.14839 0.14211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.34951979D-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=T Rises=F RFO-DIIS coefs: -0.03943 -0.13040 1.16983 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 -0.00000 -0.00002 0.00000 -0.00002 3.28327 R2 3.24200 0.00000 0.00001 0.00000 0.00001 3.24201 R3 2.56032 -0.00000 -0.00000 0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64241 -0.00000 -0.00000 0.00000 -0.00000 2.64240 R6 1.84000 -0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54705 0.00000 0.00001 -0.00000 0.00001 2.54706 R8 2.54724 0.00000 0.00001 -0.00000 0.00001 2.54724 R9 2.71967 0.00000 0.00001 -0.00000 0.00001 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 -0.00000 2.49545 R11 2.56542 -0.00000 -0.00002 0.00000 -0.00001 2.56541 R12 2.48962 -0.00000 -0.00001 0.00000 -0.00001 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00001 2.46129 R14 2.60128 -0.00000 -0.00001 0.00000 -0.00001 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 0.00000 2.19526 R16 2.04341 -0.00000 -0.00000 0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 0.00000 2.04370 R18 2.93211 -0.00000 -0.00001 -0.00000 -0.00001 2.93210 R19 2.06357 0.00000 0.00001 -0.00000 0.00000 2.06357 R20 2.06303 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00001 0.00000 0.00001 2.87475 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 0.00000 -0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 0.00000 -0.00000 2.06575 R28 2.06535 0.00000 0.00001 -0.00000 0.00001 2.06536 R29 2.59096 0.00000 0.00001 0.00000 0.00001 2.59097 R30 2.04168 -0.00000 -0.00001 -0.00000 -0.00001 2.04168 R31 2.77410 0.00000 0.00001 0.00000 0.00001 2.77411 R32 2.70177 -0.00000 -0.00001 0.00000 -0.00001 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 0.00000 2.64775 R34 2.64695 -0.00000 -0.00001 0.00000 -0.00000 2.64694 R35 2.61627 0.00000 0.00001 0.00000 0.00001 2.61628 R36 2.05125 -0.00000 -0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 -0.00001 0.00000 -0.00001 2.64595 R40 2.61816 -0.00000 -0.00001 0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R43 2.63421 0.00000 0.00001 -0.00000 0.00001 2.63422 R44 2.63651 0.00000 0.00001 -0.00000 0.00001 2.63652 R45 2.61991 0.00000 0.00001 -0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00001 -0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00000 -0.00000 -0.00000 2.04923 A1 1.56255 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 -0.00000 -0.00001 1.86337 A3 1.91554 -0.00000 -0.00000 0.00000 -0.00000 1.91554 A4 2.10023 -0.00000 -0.00001 0.00000 -0.00001 2.10022 A5 2.26389 0.00000 0.00001 -0.00000 0.00001 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78415 0.00000 0.00001 0.00000 0.00001 1.78416 A8 1.96239 0.00000 0.00000 -0.00000 0.00000 1.96240 A9 2.01405 -0.00000 -0.00000 -0.00000 -0.00000 2.01405 A10 2.12030 -0.00000 -0.00001 0.00000 -0.00001 2.12029 A11 2.14881 0.00000 0.00001 -0.00000 0.00001 2.14882 A12 1.92746 -0.00000 -0.00001 -0.00000 -0.00001 1.92745 A13 2.14418 -0.00000 -0.00001 0.00000 -0.00001 2.14417 A14 2.21155 0.00000 0.00002 -0.00000 0.00002 2.21157 A15 1.95211 -0.00000 -0.00002 0.00000 -0.00002 1.95209 A16 1.91235 0.00000 0.00001 0.00000 0.00001 1.91235 A17 1.85490 0.00000 -0.00000 -0.00000 -0.00000 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-0.00107 D116 3.13833 -0.00000 -0.00000 0.00000 -0.00000 3.13833 D117 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00001 -0.00000 0.00001 3.14120 D119 -3.13981 -0.00000 -0.00001 -0.00000 -0.00001 -3.13982 D120 0.00184 0.00000 0.00001 -0.00000 0.00001 0.00184 D121 3.13378 0.00000 0.00002 0.00000 0.00002 3.13380 D122 0.00103 0.00000 0.00001 0.00000 0.00001 0.00104 D123 -0.00787 -0.00000 0.00001 0.00000 0.00001 -0.00786 D124 -3.14062 -0.00000 -0.00001 0.00000 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.066435D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989581 7.932667 6.655199 2 9 0 -2.048451 10.786320 2.831776 3 9 0 2.369585 9.510041 -0.033310 4 8 0 1.063268 8.401879 4.432482 5 7 0 1.116155 11.122858 5.115039 6 7 0 2.082062 10.826829 6.007270 7 7 0 2.796581 12.409297 4.554782 8 7 0 -0.504001 7.371638 6.474182 9 7 0 3.790317 4.335343 11.992559 10 6 0 3.063903 11.625464 5.630469 11 6 0 1.562583 12.059173 4.254245 12 6 0 -0.124544 10.393520 5.118198 13 6 0 -0.076249 9.167888 4.167956 14 6 0 -1.366538 8.305745 4.350775 15 6 0 -1.345541 7.084259 3.427078 16 6 0 -1.491300 7.859269 5.778588 17 6 0 -2.204447 7.262032 8.025267 18 6 0 -0.879863 7.033833 7.754598 19 6 0 3.001842 4.797952 11.275758 20 6 0 0.115780 6.469311 8.673846 21 6 0 -0.119566 6.404948 10.053569 22 6 0 0.820872 5.856390 10.908805 23 6 0 2.028322 5.364717 10.395358 24 6 0 2.278104 5.434422 9.019408 25 6 0 1.328996 5.981824 8.171426 26 6 0 0.036611 9.654007 2.730892 27 6 0 1.163766 9.344261 1.971466 28 6 0 1.277958 9.821939 0.674973 29 6 0 0.301312 10.612524 0.088999 30 6 0 -0.827804 10.929807 0.836428 31 6 0 -0.939400 10.449640 2.130131 32 1 0 4.007938 11.647225 6.157341 33 1 0 0.960210 12.445503 3.443383 34 1 0 0.944314 8.018646 5.319634 35 1 0 -2.230673 8.930546 4.106719 36 1 0 -2.751810 7.052567 8.932902 37 1 0 -1.038883 6.806129 10.468504 38 1 0 0.634300 5.812706 11.976574 39 1 0 3.215029 5.056858 8.623789 40 1 0 1.516980 6.032237 7.104700 41 1 0 1.949477 8.739795 2.406814 42 1 0 0.429794 10.968702 -0.926765 43 1 0 -1.624429 11.544355 0.431886 44 1 0 -0.941875 11.060922 4.837135 45 1 0 -0.279908 10.058436 6.145524 46 1 0 -0.449777 6.490527 3.621308 47 1 0 -2.227573 6.459935 3.592055 48 1 0 -1.333203 7.398124 2.380246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714638 5.418177 0.000000 4 O 4.646096 4.234456 4.783073 0.000000 5 N 5.422774 3.916795 5.538751 2.805781 0.000000 6 N 5.875163 5.210234 6.189120 3.065661 1.347844 7 N 7.611283 5.392322 5.444134 4.367920 2.189211 8 N 2.554530 5.226136 7.428170 2.772411 4.306254 9 N 9.348538 12.634329 13.168808 9.007123 10.026055 10 C 7.164599 5.888379 6.085679 3.978594 2.076536 11 C 6.596577 4.084499 5.052965 3.695522 1.347943 12 C 4.077573 3.013874 5.791308 2.418210 1.439194 13 C 4.024879 2.879979 4.873377 1.398300 2.478044 14 C 2.843206 2.987577 5.884653 2.433080 3.831970 15 C 3.720675 3.814935 5.626799 2.923923 5.021897 16 C 1.737434 4.190674 7.170052 2.938068 4.229673 17 C 1.715597 6.278319 9.534987 4.988519 5.865305 18 C 2.543126 6.299280 8.794431 4.084576 5.260369 19 C 8.189820 11.518110 12.267785 7.973505 9.028550 20 C 3.982412 7.579594 9.494221 4.756230 5.943177 21 C 4.703172 8.664371 10.843551 6.081402 6.940804 22 C 6.076483 9.888156 11.639482 6.962831 7.835215 23 C 6.764798 10.159804 11.227523 6.761033 7.865748 24 C 6.291202 9.254657 9.928279 5.596563 6.996608 25 C 4.975423 7.937392 8.991598 4.461724 5.984733 26 C 5.246049 2.374825 3.619987 2.348885 3.001183 27 C 6.417183 3.624639 2.345338 2.637192 3.612163 28 C 7.585798 4.080052 1.338131 4.022628 4.629552 29 C 7.818350 3.615857 2.346952 4.932888 5.117177 30 C 6.893056 2.343498 3.604924 4.785205 4.703484 31 C 5.569078 1.354863 4.063583 3.674891 3.686218 32 H 7.937951 6.962785 6.750993 4.709404 3.118294 33 H 6.803110 3.489841 4.763473 4.164113 2.137322 34 H 4.155316 4.775573 5.736694 0.973681 3.115689 35 H 2.840150 2.258890 6.215949 3.351963 4.126039 36 H 2.453374 7.187445 10.614180 6.052210 6.790029 37 H 4.428951 8.670685 11.367361 6.587793 7.206797 38 H 6.778184 10.749945 12.685378 7.987562 8.689681 39 H 7.116376 9.699401 9.771948 5.778087 7.315255 40 H 4.911494 7.319255 7.985815 3.600251 5.480314 41 H 6.564641 4.511350 2.593062 2.236713 3.702418 42 H 8.854141 4.505729 2.586260 5.975902 6.082619 43 H 7.323766 2.552231 4.506328 5.753576 5.442461 44 H 4.157456 2.306812 6.090339 3.354826 2.077632 45 H 3.481521 3.826027 6.745261 2.735474 2.035654 46 H 4.211277 4.651124 5.515660 2.569159 5.112912 47 H 3.483165 4.396330 6.601536 3.912429 5.936569 48 H 4.615684 3.492181 4.898580 3.310932 5.229923 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340976 6.321071 0.000000 9 N 8.993398 11.022557 7.623172 0.000000 10 C 1.320533 1.357556 5.615766 9.703079 0.000000 11 C 2.204910 1.317445 5.583177 11.158040 2.082320 12 C 2.418123 3.593573 3.333834 9.964160 3.456342 13 C 3.285341 4.348507 2.954346 9.976384 4.247255 14 C 4.581778 5.849130 2.474951 10.037635 5.682162 15 C 5.693214 6.839950 3.174212 10.358622 6.702289 16 C 4.650551 6.370744 1.302456 8.884085 5.912363 17 C 5.929102 7.971755 2.304213 7.761579 7.247766 18 C 5.119861 7.256078 1.376536 6.859500 6.414693 19 C 8.059177 10.156093 6.478421 1.161681 8.859349 20 C 5.474017 7.709527 2.456999 5.391651 6.673791 21 C 6.385353 8.648282 3.727505 4.830128 7.546660 22 C 7.093723 9.339037 4.870026 3.507949 8.134754 23 C 7.006630 9.183063 5.080946 2.591388 7.935587 24 C 6.179762 8.297625 4.239233 3.512035 7.101506 25 C 5.359548 7.519729 2.858689 4.834259 6.427833 26 C 4.036587 4.305302 4.417430 11.320644 4.632352 27 C 4.396474 4.328285 5.191063 11.506969 4.711975 28 C 5.485415 4.904442 6.542948 12.825850 5.567696 29 C 6.184087 5.421990 7.205722 13.902191 6.274221 30 C 5.934268 5.399186 6.674555 13.757662 6.213868 31 C 4.929879 4.865874 5.341764 12.530855 5.446224 32 H 2.098706 2.148565 6.224036 9.357390 1.081328 33 H 3.232982 2.146806 6.088822 12.119101 3.143458 34 H 3.106961 4.826355 1.961942 8.135993 4.195046 35 H 5.080124 6.129905 3.319106 10.934106 6.133264 36 H 6.794902 8.868322 3.346604 7.716490 8.101849 37 H 6.768230 9.004354 4.069461 5.634598 7.966519 38 H 7.929063 10.162355 5.831151 3.484723 8.942269 39 H 6.436020 8.413695 4.879570 3.492872 7.220069 40 H 4.950938 6.986155 2.505178 5.651431 5.987531 41 H 4.163721 4.335504 4.943166 10.708614 4.467772 42 H 7.129583 6.142015 8.281597 14.906492 7.096984 43 H 6.733336 6.106695 7.428072 14.660780 7.000878 44 H 3.250878 3.984205 4.059861 10.900787 4.122419 45 H 2.487659 4.185904 2.716084 9.138290 3.728529 46 H 5.559365 6.814840 2.986333 9.628139 6.538368 47 H 6.593632 7.846265 3.479735 10.549756 7.670563 48 H 6.047756 6.848034 4.177151 11.314930 6.911504 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324567 1.551601 0.000000 14 C 4.762068 2.547605 1.562550 0.000000 15 C 5.821612 3.911769 2.549807 1.531563 0.000000 16 C 5.411933 2.954076 2.511771 1.501185 2.480219 17 C 7.171031 4.752185 4.800038 3.910668 4.681097 18 C 6.593334 4.336889 4.250175 3.666146 4.352796 19 C 10.202865 8.888207 8.893360 8.907455 9.258981 20 C 7.271360 5.300925 5.255687 4.925312 5.481076 21 C 8.272367 6.345599 6.502012 6.139204 6.773099 22 C 9.127311 7.416905 7.563722 7.334293 7.885255 23 C 9.096478 7.600796 7.594331 7.530717 7.930744 24 C 8.191830 6.751653 6.558837 6.582101 6.864905 25 C 7.234158 5.558601 5.305987 5.221484 5.556740 26 C 3.230173 2.504412 1.521250 2.531928 2.999771 27 C 3.569437 3.558456 2.528500 3.625199 3.677369 28 C 4.230534 4.694248 3.802970 4.775324 4.685266 29 C 4.586161 5.051947 4.343664 5.125007 5.128699 30 C 4.320983 4.372155 3.842951 4.418889 4.665594 31 C 3.655458 3.097690 2.557469 3.116086 3.629437 32 H 3.125898 4.441734 5.175456 6.581350 7.545511 33 H 1.081481 2.862225 3.513120 4.834741 5.836069 34 H 4.224118 2.612099 1.920590 2.522132 3.114207 35 H 4.919233 2.756657 2.168323 1.093923 2.157348 36 H 8.097525 5.711082 5.859857 4.948264 5.682666 37 H 8.542781 6.506241 6.797167 6.307362 7.053586 38 H 9.975692 8.282332 8.528578 8.268701 8.867384 39 H 8.417595 7.205684 6.898371 7.057243 7.205204 40 H 6.667169 5.065727 4.582047 4.589948 4.777624 41 H 3.818503 3.793149 2.718170 3.868248 3.826079 42 H 5.414352 6.097517 5.427264 6.178235 6.098907 43 H 5.003250 5.053275 4.690700 5.090461 5.379722 44 H 2.758364 1.091994 2.186479 2.829821 4.238521 45 H 3.312802 1.091704 2.178378 2.733828 4.167884 46 H 5.954832 4.192828 2.758008 2.160460 1.092079 47 H 6.793765 4.714333 3.506119 2.173488 1.093150 48 H 5.798519 4.234340 2.812100 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227064 1.371080 0.000000 19 C 7.731679 6.613837 5.697839 0.000000 20 C 3.591268 2.536240 1.467994 4.229982 0.000000 21 C 4.719339 3.032380 2.501763 3.717442 1.401131 22 C 5.973005 4.409442 3.771988 2.451852 2.422368 23 C 6.318630 5.208979 4.268149 1.429710 2.800276 24 C 5.530931 4.941836 3.759072 2.453571 2.421994 25 C 4.147836 3.761052 2.481840 3.719791 1.400701 26 C 3.852798 6.226901 5.739587 10.265896 6.742942 27 C 4.873270 7.233882 6.554320 10.517476 7.367870 28 C 6.129254 8.526845 7.908907 11.857018 8.750585 29 C 6.570031 8.971566 8.541875 12.893631 9.534162 30 C 5.856056 8.187010 7.939925 12.698247 9.067056 31 C 4.508421 6.820104 6.580722 11.450653 7.731534 32 H 6.688324 7.830249 6.908344 8.609470 6.949280 33 H 5.700582 7.607700 7.159512 11.135502 7.986594 34 H 2.483597 4.219907 3.197894 7.076844 3.786509 35 H 2.118833 4.259066 4.327728 9.790438 5.694046 36 H 3.491325 1.080408 2.211998 6.608841 2.937749 37 H 4.827949 2.745140 2.728081 4.583873 2.160438 38 H 6.864519 5.076599 4.648540 2.669480 3.407053 39 H 6.172374 5.881475 4.629478 2.673092 3.406300 40 H 3.761166 4.026023 2.677764 4.596303 2.148631 41 H 4.897258 7.141841 6.286037 9.762365 6.913265 42 H 7.636815 10.040793 9.621043 13.913848 10.607302 43 H 6.494983 8.736941 8.632571 13.583295 9.834343 44 H 3.382128 5.117601 4.973217 9.809871 6.076338 45 H 2.537410 3.880356 3.478116 8.047477 4.408038 46 H 2.759000 4.803014 4.190971 8.565576 5.084136 47 H 2.698362 4.505248 4.412759 9.441836 5.596069 48 H 3.433130 5.713480 5.405727 10.231503 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012639 9.050703 9.006051 7.897761 6.689888 27 C 8.695222 9.599939 9.356611 8.136465 7.054983 28 C 10.079036 10.984799 10.719876 9.480516 8.422939 29 C 10.824671 11.830425 11.693720 10.510598 9.371508 30 C 10.292310 11.397828 11.423696 10.334752 9.106950 31 C 8.933786 10.062883 10.147797 9.108615 7.848837 32 H 7.726471 8.140489 7.832597 7.055684 6.582556 33 H 9.019356 9.958330 9.980398 9.054510 8.016829 34 H 5.113317 5.994115 5.829355 4.705905 3.525528 35 H 6.797091 8.064163 8.390539 7.529041 6.155327 36 H 2.933259 4.254302 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389803 3.870900 3.400426 38 H 2.148724 1.084827 2.155049 3.404413 3.871738 39 H 3.870549 3.404781 2.154416 1.084849 2.148794 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258651 9.048294 8.672612 7.399992 6.420448 42 H 11.903671 12.898426 12.733829 11.531299 10.414154 43 H 11.011580 12.169563 12.280117 11.238620 9.978224 44 H 7.040275 8.188993 8.494861 7.714738 6.486262 45 H 5.352243 6.446530 6.739437 6.015326 4.828211 46 H 6.441300 7.424573 7.300422 6.139721 4.911862 47 H 6.796902 7.949346 8.099201 7.128040 5.817939 48 H 7.831935 8.930470 8.926175 7.808722 6.529240 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442105 2.787225 2.384884 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560081 6.390682 7.185712 7.225732 33 H 3.025414 3.438848 3.827290 3.878899 3.505788 34 H 3.193730 3.607719 4.993601 5.873772 5.631554 35 H 2.748976 4.031461 4.988181 5.038063 4.081653 36 H 7.280639 8.309343 9.596970 10.010468 9.180833 37 H 8.314911 9.137474 10.506004 11.136378 10.479799 38 H 10.029729 10.623295 12.008931 12.824336 12.346066 39 H 8.121721 8.175751 9.467941 10.592347 10.558363 40 H 5.868468 6.119180 7.467286 8.466225 8.293097 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402538 2.144764 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715346 3.948760 4.877123 4.928628 4.004480 45 H 3.453037 4.474036 5.692961 6.109528 5.407956 46 H 3.322201 3.670054 4.771191 5.480165 5.254110 47 H 4.008769 4.737808 5.665791 5.992551 5.434390 48 H 2.662395 3.192084 3.949809 4.272449 3.887363 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430692 4.822254 4.808080 0.000000 35 H 2.807478 7.106733 4.793399 3.518986 0.000000 36 H 7.816817 8.631849 8.543868 5.258359 5.204847 37 H 9.100194 8.215397 9.227743 5.649260 6.812182 38 H 10.996823 8.904298 10.812750 7.019767 8.936644 39 H 9.407920 7.081314 9.301231 4.984554 8.066291 40 H 7.091797 6.215340 7.405756 2.731343 5.606513 41 H 3.368342 5.172704 3.973084 3.164637 4.516604 42 H 3.389503 7.965429 4.643326 6.927125 6.047159 43 H 2.133472 8.032121 4.069587 6.551270 4.550156 44 H 2.775165 5.156291 2.734509 3.611919 2.594804 45 H 4.087952 4.572747 3.812814 2.518245 3.038806 46 H 4.258863 7.272841 6.122211 2.676368 3.059560 47 H 4.440086 8.507071 6.783148 3.933824 2.523650 48 H 3.086970 7.800582 5.645001 3.769898 2.476788 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718785 2.461850 0.000000 39 H 6.299331 4.955673 4.297981 0.000000 40 H 4.754573 4.294941 4.956054 2.478379 0.000000 41 H 8.218191 8.812503 10.093456 7.335968 5.439491 42 H 11.075728 12.220319 13.896844 11.572403 9.489737 43 H 9.680621 11.114286 13.085621 11.515869 9.207516 44 H 6.009832 7.058682 8.999983 8.226019 6.039495 45 H 4.786964 5.462756 7.270704 6.585755 4.512107 46 H 5.816208 6.879734 8.452522 6.364827 4.026436 47 H 5.399137 6.987015 8.883095 7.543798 5.152017 48 H 6.713357 8.115233 9.923413 8.071541 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433284 5.925583 4.483949 0.000000 45 H 4.548289 7.165859 6.054862 1.776249 0.000000 46 H 3.505799 6.443033 6.090435 4.754883 4.373842 47 H 4.904111 6.914501 6.016791 4.936834 4.823154 48 H 3.546374 5.176244 4.590441 4.427813 4.729060 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735359 0.0657709 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5062935609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4688782261 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000051 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.43D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000726 -0.000000450 2 9 -0.000000072 -0.000000218 -0.000000345 3 9 0.000000975 0.000000780 0.000000334 4 8 -0.000000143 0.000000716 -0.000000634 5 7 -0.000001117 -0.000000387 0.000000464 6 7 -0.000000489 0.000000627 0.000000582 7 7 -0.000000417 0.000000953 0.000001444 8 7 -0.000000223 -0.000000188 -0.000000171 9 7 0.000000217 0.000000031 0.000000563 10 6 -0.000000738 0.000000306 0.000000051 11 6 -0.000000406 0.000000164 0.000000515 12 6 -0.000000054 0.000000098 0.000000271 13 6 0.000000339 -0.000000285 -0.000000023 14 6 0.000000233 -0.000000241 -0.000000575 15 6 0.000000756 -0.000000220 -0.000000610 16 6 0.000000517 -0.000000672 0.000000063 17 6 0.000000235 -0.000000845 -0.000001063 18 6 -0.000000517 -0.000000218 -0.000000037 19 6 -0.000001075 0.000000712 -0.000000188 20 6 -0.000000165 -0.000000346 -0.000000515 21 6 0.000000061 -0.000000539 0.000000281 22 6 -0.000000411 -0.000000150 -0.000000177 23 6 -0.000000125 0.000000015 0.000000247 24 6 -0.000000029 0.000000203 -0.000000168 25 6 0.000000513 -0.000000196 -0.000000019 26 6 0.000000041 0.000000080 0.000000164 27 6 0.000000251 0.000000406 0.000000438 28 6 0.000000673 0.000000470 0.000000489 29 6 0.000000451 0.000000489 0.000000045 30 6 0.000000013 -0.000000011 0.000000306 31 6 0.000000389 -0.000000273 -0.000000192 32 1 -0.000000984 0.000000761 0.000000829 33 1 -0.000000756 0.000000345 -0.000000090 34 1 0.000000125 -0.000000055 0.000000303 35 1 0.000000284 -0.000000446 -0.000000440 36 1 -0.000000216 -0.000000981 -0.000000578 37 1 -0.000000514 -0.000000730 -0.000000398 38 1 -0.000000558 -0.000000400 -0.000000431 39 1 -0.000000002 0.000000519 0.000000284 40 1 0.000000180 0.000000211 0.000000157 41 1 0.000000605 0.000000484 0.000000416 42 1 0.000000553 0.000000568 0.000000049 43 1 0.000000153 -0.000000026 -0.000000146 44 1 -0.000000489 -0.000000085 0.000000015 45 1 -0.000000516 -0.000000135 0.000000187 46 1 0.000000624 0.000000030 -0.000000305 47 1 0.000000928 -0.000000293 -0.000000588 48 1 0.000000886 -0.000000305 -0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001444 RMS 0.000000475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000176 Search for a local minimum. Step number 261 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= -1.05D-09 DEPred=-1.07D-09 R= 9.88D-01 Trust test= 9.88D-01 RLast= 3.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00005 0.00075 0.00215 0.00387 0.00459 Eigenvalues --- 0.00571 0.00743 0.00803 0.00907 0.01069 Eigenvalues --- 0.01325 0.01399 0.01553 0.01717 0.01892 Eigenvalues --- 0.01947 0.01995 0.02061 0.02090 0.02133 Eigenvalues --- 0.02148 0.02157 0.02184 0.02206 0.02212 Eigenvalues --- 0.02259 0.02349 0.02362 0.02542 0.02562 Eigenvalues --- 0.02844 0.03277 0.03401 0.03791 0.04333 Eigenvalues --- 0.04586 0.04686 0.04835 0.05133 0.05203 Eigenvalues --- 0.05428 0.05505 0.05866 0.06047 0.06480 Eigenvalues --- 0.06794 0.07494 0.07617 0.08689 0.09902 Eigenvalues --- 0.10611 0.11006 0.11907 0.12853 0.13629 Eigenvalues --- 0.13839 0.14241 0.14455 0.14540 0.14806 Eigenvalues --- 0.14879 0.15273 0.15493 0.15739 0.15952 Eigenvalues --- 0.16256 0.17373 0.17803 0.17943 0.18155 Eigenvalues --- 0.19611 0.20490 0.21055 0.21279 0.21685 Eigenvalues --- 0.21913 0.22089 0.22259 0.22528 0.23199 Eigenvalues --- 0.23966 0.24250 0.24786 0.25916 0.26229 Eigenvalues --- 0.26325 0.27420 0.27855 0.28718 0.29111 Eigenvalues --- 0.29631 0.30325 0.31815 0.32474 0.32839 Eigenvalues --- 0.33218 0.33931 0.34282 0.34528 0.34657 Eigenvalues --- 0.34878 0.35124 0.35154 0.35573 0.35766 Eigenvalues --- 0.35934 0.36165 0.36456 0.36760 0.36938 Eigenvalues --- 0.37039 0.37328 0.38054 0.39339 0.41057 Eigenvalues --- 0.41898 0.42641 0.43348 0.44216 0.44625 Eigenvalues --- 0.45390 0.45884 0.46423 0.46852 0.47291 Eigenvalues --- 0.47612 0.48353 0.48765 0.49126 0.50104 Eigenvalues --- 0.50754 0.51775 0.52537 0.54708 0.56167 Eigenvalues --- 0.58352 0.61935 1.24419 Eigenvalue 1 is 4.57D-05 Eigenvector: D41 D74 D76 D15 D62 1 -0.17665 0.17526 0.17219 -0.16953 -0.16545 D39 D14 D60 D40 D47 1 -0.15894 -0.15555 -0.15442 -0.15241 -0.15187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.53121097D-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: 0.87941 0.12059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00001 -0.00000 2.56032 R4 2.52870 0.00000 -0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00001 0.00001 1.84000 R7 2.54706 -0.00000 -0.00000 -0.00001 -0.00001 2.54705 R8 2.54724 0.00000 -0.00000 0.00000 0.00000 2.54725 R9 2.71968 -0.00000 -0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00001 -0.00000 2.56540 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 -0.00000 0.00001 0.00001 2.46129 R14 2.60128 -0.00000 0.00000 -0.00001 -0.00001 2.60127 R15 2.19526 0.00000 -0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00001 0.00001 2.93211 R19 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00001 -0.00001 2.95278 R22 2.87475 -0.00000 -0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 -0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00001 0.00001 2.06576 R28 2.06536 -0.00000 -0.00000 0.00000 0.00000 2.06536 R29 2.59097 -0.00000 -0.00000 -0.00001 -0.00001 2.59096 R30 2.04168 0.00000 0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 -0.00000 -0.00000 -0.00001 -0.00001 2.77410 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 -0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64785 -0.00000 -0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 -0.00000 -0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 -0.00000 0.00000 0.00000 2.04602 R47 2.62000 0.00000 0.00000 0.00001 0.00001 2.62001 R48 2.62816 0.00000 -0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 0.00000 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-0.00107 0.00000 0.00000 0.00002 0.00002 -0.00105 D116 3.13833 0.00000 0.00000 0.00001 0.00001 3.13834 D117 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00046 D118 3.14120 -0.00000 -0.00000 -0.00001 -0.00001 3.14120 D119 -3.13982 0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00001 -0.00001 3.13379 D122 0.00104 -0.00000 -0.00000 -0.00001 -0.00001 0.00102 D123 -0.00786 -0.00000 -0.00000 -0.00001 -0.00001 -0.00787 D124 -3.14063 0.00000 0.00000 -0.00002 -0.00001 -3.14064 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.000911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932634 6.655178 2 9 0 -2.048443 10.786349 2.831837 3 9 0 2.369561 9.510111 -0.033316 4 8 0 1.063295 8.401867 4.432453 5 7 0 1.116171 11.122863 5.114998 6 7 0 2.082132 10.826823 6.007161 7 7 0 2.796558 12.409316 4.554655 8 7 0 -0.503990 7.371648 6.474214 9 7 0 3.790240 4.335268 11.992584 10 6 0 3.063940 11.625481 5.630321 11 6 0 1.562549 12.059185 4.254181 12 6 0 -0.124508 10.393497 5.118217 13 6 0 -0.076230 9.167872 4.167959 14 6 0 -1.366507 8.305715 4.350776 15 6 0 -1.345469 7.084222 3.427091 16 6 0 -1.491287 7.859254 5.778596 17 6 0 -2.204465 7.262017 8.025262 18 6 0 -0.879876 7.033844 7.754620 19 6 0 3.001785 4.797912 11.275787 20 6 0 0.115759 6.469327 8.673875 21 6 0 -0.119599 6.404955 10.053595 22 6 0 0.820836 5.856390 10.908831 23 6 0 2.028282 5.364710 10.395389 24 6 0 2.278077 5.434426 9.019443 25 6 0 1.328980 5.981846 8.171458 26 6 0 0.036607 9.654018 2.730905 27 6 0 1.163758 9.344290 1.971468 28 6 0 1.277938 9.821993 0.674983 29 6 0 0.301276 10.612579 0.089027 30 6 0 -0.827830 10.929851 0.836476 31 6 0 -0.939406 10.449670 2.130174 32 1 0 4.008000 11.647247 6.157148 33 1 0 0.960131 12.445508 3.443351 34 1 0 0.944366 8.018612 5.319602 35 1 0 -2.230649 8.930495 4.106695 36 1 0 -2.751839 7.052535 8.932881 37 1 0 -1.038919 6.806133 10.468522 38 1 0 0.634255 5.812698 11.976598 39 1 0 3.214999 5.056855 8.623822 40 1 0 1.516969 6.032266 7.104731 41 1 0 1.949474 8.739818 2.406799 42 1 0 0.429744 10.968768 -0.926736 43 1 0 -1.624460 11.544402 0.431950 44 1 0 -0.941877 11.060874 4.837202 45 1 0 -0.279806 10.058398 6.145546 46 1 0 -0.449703 6.490502 3.621360 47 1 0 -2.227502 6.459887 3.592042 48 1 0 -1.333094 7.398079 2.380255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862857 0.000000 3 F 8.714633 5.418177 0.000000 4 O 4.646128 4.234458 4.783057 0.000000 5 N 5.422817 3.916739 5.538690 2.805795 0.000000 6 N 5.875249 5.210179 6.188999 3.065640 1.347841 7 N 7.611328 5.392231 5.444005 4.367927 2.189211 8 N 2.554531 5.226130 7.428208 2.772457 4.306275 9 N 9.348526 12.634316 13.168888 9.007166 10.026130 10 C 7.164677 5.888304 6.085536 3.978588 2.076532 11 C 6.596599 4.084413 5.052889 3.695540 1.347945 12 C 4.077591 3.013867 5.791291 2.418210 1.439192 13 C 4.024885 2.879985 4.873371 1.398298 2.478043 14 C 2.843209 2.987600 5.884644 2.433075 3.831977 15 C 3.720681 3.815003 5.626793 2.923881 5.021885 16 C 1.737434 4.190668 7.170062 2.938097 4.229698 17 C 1.715596 6.278290 9.535005 4.988565 5.865355 18 C 2.543121 6.299257 8.794470 4.084629 5.260408 19 C 8.189811 11.518093 12.267858 7.973547 9.028614 20 C 3.982406 7.579568 9.494270 4.756279 5.943217 21 C 4.703175 8.664344 10.843601 6.081458 6.940860 22 C 6.076483 9.888129 11.639536 6.962880 7.835270 23 C 6.764790 10.159782 11.227587 6.761074 7.865799 24 C 6.291188 9.254638 9.928345 5.596595 6.996645 25 C 4.975407 7.937367 8.991651 4.461754 5.984755 26 C 5.246038 2.374825 3.619987 2.348880 3.001144 27 C 6.417177 3.624638 2.345339 2.637177 3.612114 28 C 7.585787 4.080051 1.338132 4.022613 4.629489 29 C 7.818325 3.615851 2.346956 4.932876 5.117111 30 C 6.893024 2.343491 3.604929 4.785197 4.703418 31 C 5.569054 1.354860 4.063585 3.674887 3.686158 32 H 7.938045 6.962710 6.750828 4.709390 3.118289 33 H 6.803096 3.489738 4.763430 4.164133 2.137321 34 H 4.155372 4.775589 5.736679 0.973685 3.115727 35 H 2.840154 2.258907 6.215913 3.351959 4.126058 36 H 2.453370 7.187411 10.614194 6.052255 6.790089 37 H 4.428960 8.670652 11.367402 6.587852 7.206857 38 H 6.778188 10.749918 12.685432 7.987615 8.689744 39 H 7.116355 9.699383 9.772016 5.778106 7.315284 40 H 4.911468 7.319228 7.985865 3.600264 5.480315 41 H 6.564645 4.511351 2.593065 2.236694 3.702383 42 H 8.854115 4.505725 2.586266 5.975892 6.082555 43 H 7.323728 2.552226 4.506331 5.753570 5.442397 44 H 4.157406 2.306803 6.090356 3.354826 2.077637 45 H 3.481594 3.826050 6.745229 2.735453 2.035649 46 H 4.211269 4.651195 5.515700 2.569114 5.112894 47 H 3.483182 4.396390 6.601521 3.912406 5.936573 48 H 4.615699 3.492281 4.898536 3.310859 5.229889 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.341014 6.321109 0.000000 9 N 8.993510 11.022724 7.623150 0.000000 10 C 1.320534 1.357553 5.615815 9.703252 0.000000 11 C 2.204908 1.317443 5.583200 11.158153 2.082316 12 C 2.418110 3.593572 3.333812 9.964151 3.456333 13 C 3.285317 4.348495 2.954354 9.976392 4.247236 14 C 4.581780 5.849121 2.474956 10.037615 5.682160 15 C 5.693178 6.839913 3.174219 10.358568 6.702250 16 C 4.650595 6.370770 1.302459 8.884067 5.912406 17 C 5.929206 7.971827 2.304210 7.761571 7.247872 18 C 5.119942 7.256146 1.376533 6.859492 6.414785 19 C 8.059278 10.156240 6.478401 1.161679 8.859506 20 C 5.474099 7.709613 2.456986 5.391646 6.673898 21 C 6.385465 8.648391 3.727495 4.830126 7.546798 22 C 7.093831 9.339158 4.870010 3.507947 8.134899 23 C 7.006720 9.183185 5.080926 2.591385 7.935723 24 C 6.179821 8.297726 4.239212 3.512029 7.101612 25 C 5.359592 7.519802 2.858665 4.834255 6.427914 26 C 4.036520 4.305236 4.417445 11.320670 4.632281 27 C 4.396378 4.328195 5.191091 11.507019 4.711872 28 C 5.485302 4.904314 6.542977 12.825908 5.567563 29 C 6.183984 5.421856 7.205741 13.902236 6.274092 30 C 5.934178 5.399061 6.674561 13.757683 6.213753 31 C 4.929803 4.865773 5.341768 12.530865 5.446131 32 H 2.098704 2.148564 6.224093 9.357605 1.081327 33 H 3.232979 2.146805 6.088829 12.119196 3.143454 34 H 3.106976 4.826390 1.961996 8.136013 4.195074 35 H 5.080148 6.129900 3.319111 10.934096 6.133275 36 H 6.795025 8.868409 3.346595 7.716483 8.101976 37 H 6.768356 9.004463 4.069453 5.634599 7.966665 38 H 7.929185 10.162488 5.831137 3.484724 8.942429 39 H 6.436058 8.413792 4.879545 3.492871 7.220160 40 H 4.950944 6.986201 2.505149 5.651430 5.987575 41 H 4.163628 4.335442 4.943201 10.708676 4.467682 42 H 7.129478 6.141875 8.281618 14.906545 7.096849 43 H 6.733254 6.106567 7.428074 14.660792 7.000766 44 H 3.250879 3.984222 4.059796 10.900743 4.122426 45 H 2.487645 4.185901 2.716046 9.138235 3.728518 46 H 5.559309 6.814808 2.986326 9.628060 6.538320 47 H 6.593624 7.846242 3.479759 10.549708 7.670548 48 H 6.047686 6.847958 4.177154 11.314868 6.911423 11 12 13 14 15 11 C 0.000000 12 C 2.523338 0.000000 13 C 3.324563 1.551605 0.000000 14 C 4.762062 2.547618 1.562546 0.000000 15 C 5.821589 3.911771 2.549794 1.531562 0.000000 16 C 5.411947 2.954077 2.511775 1.501189 2.480224 17 C 7.171071 4.752188 4.800047 3.910669 4.681097 18 C 6.593373 4.336873 4.250183 3.666146 4.352795 19 C 10.202962 8.888191 8.893365 8.907437 9.258934 20 C 7.271410 5.300899 5.255690 4.925304 5.481061 21 C 8.272432 6.345585 6.502023 6.139204 6.773088 22 C 9.127385 7.416887 7.563728 7.334286 7.885232 23 C 9.096556 7.600772 7.594332 7.530701 7.930706 24 C 8.191894 6.751619 6.558832 6.582078 6.864861 25 C 7.234201 5.558558 5.305976 5.221459 5.556702 26 C 3.230123 2.504405 1.521248 2.531922 2.999777 27 C 3.569380 3.558441 2.528492 3.625188 3.677358 28 C 4.230448 4.694231 3.802964 4.775316 4.685270 29 C 4.586064 5.051935 4.343660 5.125000 5.128717 30 C 4.320881 4.372144 3.842949 4.418887 4.665629 31 C 3.655369 3.097679 2.557469 3.116092 3.629479 32 H 3.125893 4.441722 5.175433 6.581348 7.545465 33 H 1.081480 2.862232 3.513119 4.834724 5.836047 34 H 4.224156 2.612111 1.920598 2.522140 3.114166 35 H 4.919228 2.756697 2.168322 1.093922 2.157343 36 H 8.097574 5.711090 5.859864 4.948262 5.682659 37 H 8.542845 6.506234 6.797180 6.307367 7.053585 38 H 9.975773 8.282320 8.528588 8.268697 8.867365 39 H 8.417659 7.205645 6.898359 7.057211 7.205144 40 H 6.667193 5.065671 4.582023 4.589910 4.777573 41 H 3.818473 3.793132 2.718160 3.868232 3.826047 42 H 5.414255 6.097508 5.427261 6.178228 6.098925 43 H 5.003146 5.053270 4.690701 5.090464 5.379768 44 H 2.758385 1.091995 2.186478 2.829809 4.238521 45 H 3.312805 1.091702 2.178378 2.733865 4.167897 46 H 5.954817 4.192815 2.757999 2.160457 1.092080 47 H 6.793751 4.714348 3.506114 2.173493 1.093154 48 H 5.798470 4.234341 2.812074 2.169763 1.092943 16 17 18 19 20 16 C 0.000000 17 C 2.431630 0.000000 18 C 2.227060 1.371074 0.000000 19 C 7.731663 6.613831 5.697833 0.000000 20 C 3.591258 2.536236 1.467991 4.229979 0.000000 21 C 4.719336 3.032385 2.501761 3.717442 1.401130 22 C 5.972996 4.409445 3.771984 2.451850 2.422365 23 C 6.318615 5.208975 4.268144 1.429709 2.800274 24 C 5.530912 4.941828 3.759067 2.453567 2.421995 25 C 4.147813 3.761043 2.481834 3.719789 1.400703 26 C 3.852799 6.226900 5.739597 10.265917 6.742953 27 C 4.873276 7.233893 6.554347 10.517521 7.367902 28 C 6.129259 8.526853 7.908932 11.857069 8.750618 29 C 6.570028 8.971557 8.541884 12.893669 9.534179 30 C 5.856047 8.186988 7.939918 12.698261 9.067053 31 C 4.508415 6.820085 6.580715 11.450659 7.731528 32 H 6.688374 7.830377 6.908454 8.609665 6.949411 33 H 5.700574 7.607704 7.159524 11.135580 7.986619 34 H 2.483642 4.219973 3.197959 7.076865 3.786558 35 H 2.118836 4.259069 4.327728 9.790428 5.694041 36 H 3.491318 1.080404 2.211988 6.608837 2.937743 37 H 4.827950 2.745149 2.728078 4.583876 2.160434 38 H 6.864514 5.076604 4.648536 2.669481 3.407048 39 H 6.172348 5.881463 4.629471 2.673093 3.406299 40 H 3.761133 4.026008 2.677757 4.596304 2.148633 41 H 4.897268 7.141864 6.286077 9.762424 6.913312 42 H 7.636813 10.040784 9.621055 13.913894 10.607323 43 H 6.494972 8.736910 8.632557 13.583301 9.834331 44 H 3.382077 5.117535 4.973143 9.809819 6.076262 45 H 2.537435 3.880385 3.478093 8.047417 4.407987 46 H 2.758993 4.802996 4.190955 8.565505 5.084103 47 H 2.698381 4.505262 4.412775 9.441798 5.596069 48 H 3.433137 5.713485 5.405726 10.231448 6.524677 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401177 0.000000 24 C 2.785722 2.423095 1.400173 0.000000 25 C 2.412435 2.786962 2.411586 1.385472 0.000000 26 C 8.012653 9.050716 9.006067 7.897776 6.689895 27 C 8.695256 9.599974 9.356650 8.136504 7.055013 28 C 10.079069 10.984835 10.719920 9.480561 8.422973 29 C 10.824687 11.830445 11.693749 10.510630 9.371529 30 C 10.292306 11.397826 11.423703 10.334762 9.106950 31 C 8.933779 10.062876 10.147796 9.108616 7.848830 32 H 7.726642 8.140671 7.832767 7.055814 6.582656 33 H 9.019392 9.958377 9.980455 9.054561 8.016856 34 H 5.113375 5.994159 5.829381 4.705914 3.525539 35 H 6.797095 8.064163 8.390529 7.529024 6.155305 36 H 2.933266 4.254309 5.276101 5.284489 4.287100 37 H 1.085476 2.134144 3.389804 3.870900 3.400426 38 H 2.148721 1.084827 2.155047 3.404410 3.871737 39 H 3.870551 3.404781 2.154419 1.084850 2.148793 40 H 3.393089 3.871267 3.396395 2.145418 1.084338 41 H 8.258701 9.048343 8.672665 7.400044 6.420492 42 H 11.903691 12.898450 12.733865 11.531339 10.414181 43 H 11.011565 12.169551 12.280115 11.238622 9.978217 44 H 7.040205 8.188925 8.494797 7.714672 6.486184 45 H 5.352211 6.446484 6.739372 6.015245 4.828125 46 H 6.441268 7.424526 7.300362 6.139656 4.911806 47 H 6.796907 7.949338 8.099176 7.128008 5.817916 48 H 7.831923 8.930444 8.926131 7.808669 6.529195 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407475 1.386402 0.000000 29 C 2.822837 2.428171 1.386448 0.000000 30 C 2.442102 2.787226 2.384888 1.390763 0.000000 31 C 1.395184 2.381249 2.725468 2.394183 1.384441 32 H 5.611066 5.559968 6.390534 7.185571 7.225611 33 H 3.025375 3.438817 3.827231 3.878815 3.505683 34 H 3.193733 3.607708 4.993590 5.873767 5.631555 35 H 2.748951 4.031429 4.988146 5.038026 4.081625 36 H 7.280635 8.309351 9.596973 10.010453 9.180804 37 H 8.314921 9.137502 10.506029 11.136384 10.479786 38 H 10.029744 10.623331 12.008967 12.824355 12.346063 39 H 8.121734 8.175788 9.467988 10.592383 10.558376 40 H 5.868468 6.119204 7.467318 8.466243 8.293096 41 H 2.144730 1.082705 2.149710 3.405269 3.869829 42 H 3.906592 3.402542 2.144768 1.084044 2.166085 43 H 3.408502 3.871016 3.383736 2.166645 1.084404 44 H 2.715356 3.948771 4.877138 4.928647 4.004495 45 H 3.453030 4.474010 5.692936 6.109517 5.407956 46 H 3.322235 3.670083 4.771239 5.480225 5.254177 47 H 4.008768 4.737793 5.665784 5.992552 5.434409 48 H 2.662386 3.192039 3.949785 4.272458 3.887410 31 32 33 34 35 31 C 0.000000 32 H 6.490573 0.000000 33 H 3.052220 4.158296 0.000000 34 H 4.430699 4.822274 4.808116 0.000000 35 H 2.807461 7.106746 4.793373 3.519005 0.000000 36 H 7.816793 8.632004 8.543876 5.258424 5.204848 37 H 9.100181 8.215577 9.227772 5.649327 6.812193 38 H 10.996817 8.904500 10.812802 7.019816 8.936649 39 H 9.407922 7.081426 9.301286 4.984541 8.066263 40 H 7.091788 6.215396 7.405772 2.731324 5.606477 41 H 3.368344 5.172600 3.973083 3.164617 4.516573 42 H 3.389504 7.965279 4.643246 6.927121 6.047122 43 H 2.133471 8.032003 4.069476 6.551275 4.550134 44 H 2.775171 5.156295 2.734532 3.611922 2.594819 45 H 4.087956 4.572729 3.812820 2.518235 3.038893 46 H 4.258926 7.272782 6.122207 2.676299 3.059556 47 H 4.440114 8.507054 6.783124 3.933807 2.523644 48 H 3.087027 7.800489 5.644962 3.769834 2.476792 36 37 38 39 40 36 H 0.000000 37 H 2.313656 0.000000 38 H 4.718796 2.461852 0.000000 39 H 6.299319 4.955674 4.297982 0.000000 40 H 4.754556 4.294941 4.956055 2.478380 0.000000 41 H 8.218212 8.812548 10.093507 7.336017 5.439528 42 H 11.075713 12.220328 13.896867 11.572447 9.489762 43 H 9.680582 11.114261 13.085607 11.515876 9.207509 44 H 6.009770 7.058612 8.999918 8.225957 6.039413 45 H 4.787003 5.462746 7.270670 6.585662 4.512003 46 H 5.816181 6.879711 8.452478 6.364748 4.026370 47 H 5.399141 6.987030 8.883090 7.543748 5.151982 48 H 6.713356 8.115233 9.923391 8.071469 5.684099 41 42 43 44 45 41 H 0.000000 42 H 4.288386 0.000000 43 H 4.953657 2.529256 0.000000 44 H 4.433291 5.925606 4.483967 0.000000 45 H 4.548250 7.165851 6.054872 1.776249 0.000000 46 H 3.505800 6.443096 6.090508 4.754872 4.373816 47 H 4.904081 6.914501 6.016820 4.936834 4.823193 48 H 3.546296 5.176255 4.590509 4.427833 4.729073 46 47 48 46 H 0.000000 47 H 1.778304 0.000000 48 H 1.773250 1.774429 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340572 0.0735355 0.0657706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082993644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708838649 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000049 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000258 -0.000000795 -0.000001477 2 9 -0.000001893 -0.000000570 0.000001303 3 9 0.000000063 0.000001204 0.000000805 4 8 0.000001382 -0.000003022 0.000004192 5 7 -0.000000798 -0.000001532 -0.000003073 6 7 0.000001049 0.000004092 0.000004167 7 7 0.000000037 0.000002618 0.000001322 8 7 -0.000002650 0.000001812 -0.000006326 9 7 0.000003288 -0.000001373 0.000003234 10 6 0.000002021 -0.000002808 0.000001694 11 6 -0.000004107 -0.000000400 0.000000485 12 6 -0.000002810 -0.000001967 -0.000002210 13 6 -0.000000043 0.000003063 0.000001284 14 6 -0.000000559 -0.000000517 0.000001325 15 6 -0.000000099 -0.000003066 -0.000000629 16 6 0.000002881 -0.000000601 -0.000000486 17 6 -0.000002650 0.000000330 -0.000001401 18 6 0.000003615 -0.000001704 -0.000000651 19 6 -0.000003610 0.000002074 -0.000002048 20 6 0.000002005 -0.000001410 0.000000134 21 6 0.000001524 -0.000000554 -0.000000779 22 6 -0.000002981 0.000000112 0.000001523 23 6 0.000000957 -0.000000685 0.000000191 24 6 -0.000000067 0.000000948 -0.000003808 25 6 0.000000078 -0.000000939 0.000000887 26 6 0.000001079 0.000000029 0.000000528 27 6 0.000001065 0.000000353 -0.000001235 28 6 -0.000001491 0.000001088 -0.000001239 29 6 0.000003199 -0.000000212 0.000000138 30 6 0.000001478 0.000000352 -0.000002256 31 6 0.000000539 -0.000001614 -0.000000333 32 1 -0.000000456 0.000000696 0.000000583 33 1 -0.000000886 0.000000914 -0.000000075 34 1 -0.000000648 0.000002949 -0.000002748 35 1 -0.000000141 0.000000612 -0.000000199 36 1 -0.000001731 -0.000001132 0.000001975 37 1 -0.000000989 -0.000000530 0.000000401 38 1 -0.000000288 -0.000000530 -0.000000264 39 1 -0.000000293 0.000000737 0.000001143 40 1 0.000000165 0.000000070 0.000001883 41 1 -0.000000009 0.000000973 -0.000000021 42 1 0.000000443 0.000000131 0.000001430 43 1 -0.000000051 0.000000145 0.000000078 44 1 0.000000612 0.000000246 0.000000236 45 1 -0.000001014 -0.000000573 0.000001405 46 1 -0.000000581 0.000000240 -0.000000996 47 1 0.000002886 0.000001321 -0.000000820 48 1 0.000000739 -0.000000575 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006326 RMS 0.000001711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004851 RMS 0.000001099 Search for a local minimum. Step number 262 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= 7.18D-10 DEPred=-3.00D-11 R=-2.39D+01 Trust test=-2.39D+01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00010 0.00187 0.00275 0.00374 0.00407 Eigenvalues --- 0.00593 0.00680 0.00787 0.01069 0.01170 Eigenvalues --- 0.01326 0.01482 0.01534 0.01819 0.01923 Eigenvalues --- 0.01959 0.01982 0.02041 0.02093 0.02138 Eigenvalues --- 0.02156 0.02161 0.02180 0.02198 0.02219 Eigenvalues --- 0.02258 0.02341 0.02419 0.02503 0.02554 Eigenvalues --- 0.02869 0.03193 0.03351 0.03744 0.04124 Eigenvalues --- 0.04548 0.04642 0.05057 0.05180 0.05215 Eigenvalues --- 0.05430 0.05461 0.05855 0.06024 0.06483 Eigenvalues --- 0.06896 0.07124 0.08019 0.08400 0.09970 Eigenvalues --- 0.10551 0.11111 0.12183 0.12701 0.13528 Eigenvalues --- 0.13684 0.14200 0.14465 0.14567 0.14709 Eigenvalues --- 0.14999 0.15223 0.15449 0.15563 0.15857 Eigenvalues --- 0.16136 0.16858 0.17666 0.17929 0.18181 Eigenvalues --- 0.19453 0.19981 0.20774 0.21314 0.21751 Eigenvalues --- 0.21970 0.22096 0.22336 0.22613 0.23211 Eigenvalues --- 0.23978 0.24385 0.24820 0.25858 0.26349 Eigenvalues --- 0.27210 0.27488 0.28257 0.28695 0.28974 Eigenvalues --- 0.29432 0.30057 0.31951 0.32195 0.32821 Eigenvalues --- 0.33111 0.33923 0.34109 0.34392 0.34583 Eigenvalues --- 0.34961 0.35134 0.35151 0.35641 0.35821 Eigenvalues --- 0.35973 0.36132 0.36482 0.36524 0.36780 Eigenvalues --- 0.37007 0.37529 0.37724 0.39450 0.40827 Eigenvalues --- 0.41587 0.42568 0.42733 0.44145 0.44521 Eigenvalues --- 0.45535 0.46345 0.46586 0.46870 0.47143 Eigenvalues --- 0.47620 0.48477 0.48732 0.49063 0.50541 Eigenvalues --- 0.50992 0.52077 0.52400 0.54587 0.56031 Eigenvalues --- 0.58006 0.62909 1.25469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.07917880D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00121944D-04 Quartic linear search produced a step of -0.96334. Iteration 1 RMS(Cart)= 0.00024099 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00001 0.00001 3.28329 R2 3.24201 0.00000 0.00000 0.00001 0.00002 3.24202 R3 2.56032 0.00000 0.00000 -0.00006 -0.00005 2.56026 R4 2.52870 -0.00000 -0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00001 -0.00000 2.64240 R6 1.84000 -0.00000 -0.00001 0.00001 0.00000 1.84000 R7 2.54705 0.00000 0.00001 0.00004 0.00004 2.54709 R8 2.54725 -0.00000 -0.00000 -0.00002 -0.00002 2.54723 R9 2.71968 0.00000 0.00000 -0.00001 -0.00000 2.71967 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56540 0.00000 0.00000 -0.00007 -0.00007 2.56534 R12 2.48961 0.00000 0.00000 -0.00004 -0.00004 2.48957 R13 2.46129 -0.00000 -0.00001 -0.00005 -0.00006 2.46123 R14 2.60127 0.00000 0.00001 0.00002 0.00003 2.60130 R15 2.19526 0.00000 0.00000 -0.00001 -0.00001 2.19525 R16 2.04341 0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04370 0.00000 0.00000 0.00001 0.00001 2.04371 R18 2.93211 -0.00000 -0.00001 0.00006 0.00006 2.93217 R19 2.06357 -0.00000 -0.00000 0.00003 0.00003 2.06360 R20 2.06302 0.00000 0.00000 -0.00001 -0.00000 2.06301 R21 2.95278 -0.00000 0.00001 0.00003 0.00004 2.95282 R22 2.87474 0.00000 0.00000 0.00004 0.00004 2.87478 R23 2.89423 0.00000 0.00000 0.00002 0.00003 2.89426 R24 2.83684 -0.00000 -0.00001 -0.00000 -0.00001 2.83683 R25 2.06721 0.00000 0.00000 0.00003 0.00003 2.06724 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00001 2.06373 R27 2.06576 -0.00000 -0.00001 -0.00001 -0.00002 2.06574 R28 2.06536 -0.00000 -0.00000 0.00002 0.00002 2.06538 R29 2.59096 0.00000 0.00001 -0.00001 -0.00000 2.59095 R30 2.04167 0.00000 0.00001 0.00001 0.00002 2.04168 R31 2.77410 0.00000 0.00001 0.00002 0.00003 2.77413 R32 2.70176 0.00000 0.00000 0.00002 0.00002 2.70178 R33 2.64775 0.00000 0.00000 0.00003 0.00003 2.64778 R34 2.64694 -0.00000 -0.00000 -0.00001 -0.00001 2.64694 R35 2.61628 -0.00000 -0.00000 0.00003 0.00003 2.61630 R36 2.05125 0.00000 0.00000 0.00001 0.00001 2.05126 R37 2.64784 0.00000 0.00000 0.00001 0.00001 2.64786 R38 2.05003 -0.00000 0.00000 0.00001 0.00001 2.05004 R39 2.64594 0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 -0.00000 -0.00000 0.00001 0.00000 2.61817 R41 2.05007 -0.00000 -0.00000 0.00001 0.00000 2.05007 R42 2.04910 -0.00000 -0.00000 -0.00001 -0.00002 2.04908 R43 2.63422 0.00000 0.00000 0.00005 0.00005 2.63427 R44 2.63652 -0.00000 0.00000 0.00002 0.00002 2.63654 R45 2.61992 -0.00000 -0.00000 0.00004 0.00004 2.61996 R46 2.04602 -0.00000 -0.00000 0.00003 0.00003 2.04605 R47 2.62001 -0.00000 -0.00001 0.00002 0.00001 2.62002 R48 2.62816 -0.00000 -0.00000 0.00002 0.00002 2.62818 R49 2.04855 -0.00000 -0.00000 0.00001 0.00001 2.04855 R50 2.61621 0.00000 0.00000 0.00001 0.00001 2.61622 R51 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 A1 1.56256 0.00000 0.00000 0.00001 0.00001 1.56257 A2 1.86338 -0.00000 -0.00001 -0.00006 -0.00007 1.86332 A3 1.91554 -0.00000 0.00000 -0.00003 -0.00003 1.91551 A4 2.10021 0.00000 0.00001 -0.00004 -0.00003 2.10018 A5 2.26391 -0.00000 -0.00001 0.00007 0.00006 2.26397 A6 1.78351 0.00000 0.00000 -0.00002 -0.00002 1.78349 A7 1.78416 0.00000 0.00000 -0.00000 0.00000 1.78416 A8 1.96239 0.00000 0.00000 0.00002 0.00002 1.96242 A9 2.01405 -0.00000 -0.00000 0.00003 0.00002 2.01407 A10 2.12029 0.00000 0.00000 -0.00006 -0.00005 2.12024 A11 2.14882 0.00000 -0.00000 0.00003 0.00003 2.14885 A12 1.92745 -0.00000 -0.00000 0.00002 0.00002 1.92747 A13 2.14417 0.00000 0.00000 -0.00002 -0.00002 2.14415 A14 2.21157 0.00000 -0.00000 -0.00000 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 0.00005 0.00005 1.95214 A16 1.91236 -0.00000 -0.00001 0.00000 -0.00001 1.91236 A17 1.85490 -0.00000 0.00000 -0.00001 -0.00001 1.85488 A18 1.92670 0.00000 0.00001 -0.00001 -0.00001 1.92670 A19 1.91589 -0.00000 0.00000 -0.00002 -0.00002 1.91587 A20 1.89999 0.00000 -0.00000 -0.00000 -0.00001 1.89999 A21 1.92009 -0.00000 0.00000 -0.00003 -0.00002 1.92007 A22 1.92681 0.00000 0.00000 0.00002 0.00002 1.92683 A23 1.86848 0.00000 0.00000 -0.00001 -0.00001 1.86847 A24 1.91611 -0.00000 -0.00001 -0.00001 -0.00002 1.91609 A25 1.90542 0.00000 0.00001 0.00002 0.00003 1.90545 A26 1.92634 -0.00000 0.00000 0.00000 0.00001 1.92635 A27 1.93709 0.00000 0.00001 -0.00003 -0.00002 1.93706 A28 1.92199 -0.00000 -0.00001 -0.00005 -0.00005 1.92193 A29 1.88711 -0.00000 -0.00000 -0.00004 -0.00005 1.88706 A30 1.91513 -0.00000 -0.00000 0.00006 0.00005 1.91518 A31 1.90900 -0.00000 0.00000 0.00002 0.00003 1.90903 A32 1.89275 0.00000 -0.00000 0.00005 0.00005 1.89280 A33 1.91514 0.00000 0.00000 0.00001 0.00002 1.91515 A34 1.93202 -0.00000 -0.00000 -0.00003 -0.00004 1.93198 A35 1.92707 0.00000 -0.00000 0.00003 0.00003 1.92710 A36 1.90126 -0.00000 -0.00000 0.00001 0.00001 1.90127 A37 1.89359 -0.00000 0.00000 -0.00002 -0.00002 1.89357 A38 1.89407 0.00000 -0.00000 0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00001 -0.00001 1.98235 A40 2.14003 0.00000 -0.00000 0.00004 0.00004 2.14007 A41 2.16074 -0.00000 -0.00000 -0.00003 -0.00003 2.16071 A42 1.92787 -0.00000 -0.00000 -0.00001 -0.00002 1.92785 A43 2.11160 0.00000 -0.00000 0.00001 0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00001 0.00001 2.24340 A45 1.98950 -0.00000 -0.00001 -0.00000 -0.00001 1.98950 A46 2.08477 0.00000 0.00001 0.00000 0.00002 2.08478 A47 2.20884 -0.00000 -0.00001 -0.00001 -0.00001 2.20883 A48 2.11808 -0.00000 -0.00000 -0.00002 -0.00002 2.11806 A49 2.09056 0.00000 0.00001 0.00002 0.00003 2.09059 A50 2.07455 -0.00000 -0.00000 -0.00000 -0.00001 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 0.00000 2.09636 A53 2.07785 -0.00000 -0.00001 0.00001 -0.00000 2.07785 A54 2.09212 -0.00000 -0.00000 0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 -0.00001 -0.00001 2.09465 A58 2.09832 0.00000 0.00000 0.00002 0.00002 2.09834 A59 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 0.00000 -0.00000 0.00002 0.00002 2.09318 A61 2.08876 -0.00000 -0.00001 -0.00002 -0.00002 2.08874 A62 2.10127 0.00000 0.00001 -0.00000 0.00000 2.10127 A63 2.10751 0.00000 0.00000 -0.00000 0.00000 2.10751 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09639 -0.00000 -0.00000 0.00000 0.00000 2.09639 A66 2.09858 0.00000 0.00001 -0.00003 -0.00003 2.09856 A67 2.13779 -0.00000 -0.00000 0.00001 0.00001 2.13780 A68 2.04631 -0.00000 -0.00000 0.00002 0.00002 2.04632 A69 2.09382 0.00000 0.00000 -0.00001 -0.00000 2.09382 A70 2.08494 -0.00000 -0.00000 -0.00000 -0.00001 2.08493 A71 2.10436 -0.00000 -0.00000 0.00001 0.00001 2.10437 A72 2.07358 -0.00000 -0.00000 0.00001 0.00001 2.07359 A73 2.07586 -0.00000 -0.00000 0.00001 0.00001 2.07586 A74 2.13375 0.00000 0.00000 -0.00002 -0.00002 2.13373 A75 2.06559 -0.00000 -0.00000 0.00001 0.00001 2.06560 A76 2.09427 0.00000 0.00000 -0.00001 -0.00001 2.09425 A77 2.12332 -0.00000 -0.00000 0.00001 0.00001 2.12333 A78 2.08119 0.00000 -0.00000 0.00003 0.00003 2.08121 A79 2.12376 0.00000 0.00000 -0.00003 -0.00003 2.12373 A80 2.07824 -0.00000 -0.00000 0.00000 0.00000 2.07824 A81 2.08444 -0.00000 -0.00000 0.00001 0.00000 2.08445 A82 2.05299 0.00000 0.00000 0.00002 0.00003 2.05301 A83 2.14572 -0.00000 0.00000 -0.00003 -0.00003 2.14569 A84 3.13963 0.00000 0.00000 0.00014 0.00014 3.13978 A85 3.14458 -0.00000 -0.00001 -0.00003 -0.00004 3.14453 D1 -0.00056 0.00000 0.00001 -0.00006 -0.00005 -0.00061 D2 3.13025 0.00000 0.00001 0.00000 0.00001 3.13027 D3 0.00785 -0.00000 -0.00001 0.00009 0.00009 0.00794 D4 -3.10851 -0.00000 -0.00001 0.00009 0.00008 -3.10843 D5 1.17171 -0.00000 -0.00001 0.00028 0.00027 1.17197 D6 -0.94570 0.00000 0.00001 0.00029 0.00030 -0.94540 D7 -3.04305 0.00000 0.00000 0.00028 0.00028 -3.04277 D8 0.00977 -0.00000 -0.00002 -0.00003 -0.00006 0.00972 D9 3.06965 -0.00000 0.00001 -0.00007 -0.00006 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-0.00029 -0.00030 2.36155 D64 -0.79164 -0.00000 -0.00000 -0.00023 -0.00023 -0.79187 D65 -1.78413 0.00000 0.00000 -0.00033 -0.00033 -1.78446 D66 1.34557 0.00000 0.00000 -0.00026 -0.00026 1.34531 D67 0.30013 0.00000 0.00000 -0.00024 -0.00024 0.29989 D68 -2.85335 0.00000 0.00000 -0.00017 -0.00017 -2.85352 D69 -0.01351 0.00000 0.00000 -0.00011 -0.00011 -0.01362 D70 -3.14137 -0.00000 -0.00001 0.00006 0.00004 -3.14132 D71 3.10042 0.00000 0.00001 -0.00011 -0.00010 3.10032 D72 -0.02743 -0.00000 -0.00000 0.00006 0.00005 -0.02738 D73 2.87460 -0.00000 -0.00000 0.00030 0.00029 2.87489 D74 -0.26742 -0.00000 0.00000 0.00028 0.00028 -0.26714 D75 -0.28140 0.00000 0.00001 0.00012 0.00013 -0.28127 D76 2.85976 0.00000 0.00002 0.00010 0.00012 2.85988 D77 3.12868 0.00000 0.00001 -0.00000 0.00001 3.12868 D78 -0.03516 0.00000 0.00001 0.00007 0.00008 -0.03509 D79 -0.01249 0.00000 0.00000 0.00002 0.00002 -0.01247 D80 3.10686 0.00000 0.00000 0.00009 0.00009 3.10694 D81 -3.13187 -0.00000 -0.00002 -0.00003 -0.00005 -3.13192 D82 0.00365 -0.00000 -0.00001 -0.00002 -0.00003 0.00362 D83 0.00930 -0.00000 -0.00001 -0.00005 -0.00006 0.00924 D84 -3.13836 0.00000 0.00000 -0.00004 -0.00004 -3.13840 D85 0.00647 0.00000 0.00001 0.00002 0.00003 0.00650 D86 3.13770 -0.00000 -0.00000 0.00003 0.00003 3.13773 D87 -3.11311 0.00000 0.00001 -0.00005 -0.00004 -3.11315 D88 0.01812 -0.00000 -0.00000 -0.00004 -0.00004 0.01808 D89 3.14130 -0.00000 -0.00002 -0.00001 -0.00003 3.14127 D90 0.00289 -0.00000 -0.00001 -0.00003 -0.00004 0.00284 D91 0.00998 -0.00000 -0.00001 -0.00002 -0.00003 0.00995 D92 -3.12843 0.00000 -0.00000 -0.00004 -0.00004 -3.12847 D93 3.13875 0.00000 0.00001 -0.00002 -0.00001 3.13875 D94 -0.00094 0.00000 0.00001 0.00001 0.00002 -0.00092 D95 -0.00603 0.00000 0.00000 0.00001 0.00001 -0.00602 D96 3.13746 -0.00000 -0.00000 0.00003 0.00003 3.13749 D97 -0.00014 0.00000 0.00001 0.00003 0.00004 -0.00010 D98 -3.13561 -0.00000 -0.00000 0.00003 0.00002 -3.13558 D99 3.13954 0.00000 0.00001 0.00001 0.00002 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0.00001 0.00007 0.00007 -0.00039 D118 3.14120 0.00000 0.00001 0.00001 0.00001 3.14121 D119 -3.13982 0.00000 0.00000 0.00007 0.00007 -3.13975 D120 0.00184 0.00000 0.00000 0.00001 0.00001 0.00186 D121 3.13379 0.00000 0.00001 -0.00005 -0.00004 3.13375 D122 0.00102 0.00000 0.00001 -0.00003 -0.00002 0.00100 D123 -0.00787 0.00000 0.00001 0.00001 0.00002 -0.00785 D124 -3.14064 0.00000 0.00001 0.00003 0.00004 -3.14060 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001148 0.000006 NO RMS Displacement 0.000241 0.000004 NO Predicted change in Energy=-8.194676D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989478 7.933199 6.655462 2 9 0 -2.048522 10.786148 2.831554 3 9 0 2.369861 9.510118 -0.033155 4 8 0 1.063259 8.401939 4.432546 5 7 0 1.116004 11.123034 5.114994 6 7 0 2.081880 10.827171 6.007341 7 7 0 2.796393 12.409504 4.554722 8 7 0 -0.504055 7.371666 6.474194 9 7 0 3.790359 4.334795 11.992233 10 6 0 3.063703 11.625788 5.630449 11 6 0 1.562469 12.059249 4.254125 12 6 0 -0.124617 10.393571 5.118192 13 6 0 -0.076283 9.167887 4.167965 14 6 0 -1.366570 8.305716 4.350806 15 6 0 -1.345466 7.084169 3.427171 16 6 0 -1.491317 7.859393 5.778667 17 6 0 -2.204333 7.262494 8.025498 18 6 0 -0.879816 7.034088 7.754712 19 6 0 3.001805 4.797536 11.275615 20 6 0 0.115817 6.469381 8.673876 21 6 0 -0.119514 6.404909 10.053612 22 6 0 0.820903 5.856180 10.908786 23 6 0 2.028313 5.364468 10.395271 24 6 0 2.278054 5.434273 9.019321 25 6 0 1.328971 5.981811 8.171393 26 6 0 0.036599 9.653948 2.730862 27 6 0 1.163831 9.344192 1.971509 28 6 0 1.278115 9.821876 0.675004 29 6 0 0.301464 10.612416 0.088958 30 6 0 -0.827750 10.929621 0.836291 31 6 0 -0.939434 10.449504 2.130009 32 1 0 4.007695 11.647643 6.157404 33 1 0 0.960104 12.445499 3.443211 34 1 0 0.944138 8.018556 5.319617 35 1 0 -2.230692 8.930518 4.106643 36 1 0 -2.751651 7.053143 8.933191 37 1 0 -1.038820 6.806080 10.468594 38 1 0 0.634330 5.812388 11.976559 39 1 0 3.214938 5.056649 8.623652 40 1 0 1.516927 6.032272 7.104672 41 1 0 1.949566 8.739803 2.406964 42 1 0 0.430031 10.968625 -0.926792 43 1 0 -1.624363 11.544128 0.431653 44 1 0 -0.942036 11.060897 4.837149 45 1 0 -0.279907 10.058491 6.145526 46 1 0 -0.449608 6.490569 3.621361 47 1 0 -2.227402 6.459755 3.592275 48 1 0 -1.333251 7.397947 2.380302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862816 0.000000 3 F 8.714745 5.418203 0.000000 4 O 4.646046 4.234479 4.783070 0.000000 5 N 5.422459 3.916863 5.538691 2.805864 0.000000 6 N 5.874845 5.210329 6.189116 3.065830 1.347863 7 N 7.610960 5.392383 5.443986 4.367980 2.189205 8 N 2.554506 5.226173 7.428188 2.772411 4.306365 9 N 9.348573 12.634497 13.168590 9.007086 10.026404 10 C 7.164277 5.888434 6.085547 3.978687 2.076533 11 C 6.596281 4.084575 5.052794 3.695533 1.347934 12 C 4.077261 3.014007 5.791311 2.418214 1.439189 13 C 4.024773 2.880016 4.873413 1.398297 2.478107 14 C 2.843245 2.987595 5.884778 2.433107 3.832027 15 C 3.720953 3.814931 5.626966 2.923911 5.021953 16 C 1.737441 4.190685 7.170137 2.938070 4.229649 17 C 1.715604 6.278333 9.535038 4.988466 5.865104 18 C 2.543112 6.299310 8.794430 4.084525 5.260312 19 C 8.189851 11.518308 12.267684 7.973535 9.028921 20 C 3.982413 7.579681 9.494166 4.756186 5.943274 21 C 4.703168 8.664551 10.843532 6.081403 6.940977 22 C 6.076494 9.888370 11.639443 6.962853 7.835488 23 C 6.764819 10.159971 11.227428 6.761039 7.866048 24 C 6.291212 9.254744 9.928155 5.596541 6.996866 25 C 4.975436 7.937443 8.991497 4.461682 5.984907 26 C 5.246008 2.374815 3.620026 2.348891 3.001236 27 C 6.417188 3.624656 2.345361 2.637169 3.612211 28 C 7.585863 4.080079 1.338130 4.022624 4.629557 29 C 7.818406 3.615862 2.346963 4.932879 5.117152 30 C 6.893066 2.343490 3.604946 4.785200 4.703497 31 C 5.569039 1.354833 4.063638 3.674912 3.686272 32 H 7.937605 6.962845 6.750891 4.709504 3.118287 33 H 6.802838 3.489901 4.763297 4.164109 2.137306 34 H 4.155130 4.775567 5.736690 0.973687 3.115958 35 H 2.840225 2.258849 6.216024 3.351973 4.126048 36 H 2.453387 7.187467 10.614235 6.052157 6.789801 37 H 4.428931 8.670917 11.367395 6.587820 7.206968 38 H 6.778192 10.750213 12.685366 7.987608 8.689997 39 H 7.116395 9.699462 9.771789 5.778067 7.315547 40 H 4.911517 7.319242 7.985705 3.600194 5.480458 41 H 6.564640 4.511376 2.593109 2.236666 3.702438 42 H 8.854232 4.505740 2.586265 5.975898 6.082563 43 H 7.323807 2.552248 4.506337 5.753591 5.442482 44 H 4.157015 2.306991 6.090439 3.354843 2.077640 45 H 3.481189 3.826212 6.745227 2.735427 2.035636 46 H 4.211637 4.651056 5.515666 2.569071 5.112906 47 H 3.483520 4.396404 6.601764 3.912363 5.936599 48 H 4.615905 3.492155 4.898885 3.311038 5.230073 6 7 8 9 10 6 N 0.000000 7 N 2.263716 0.000000 8 N 4.341143 6.321166 0.000000 9 N 8.993818 11.022951 7.623210 0.000000 10 C 1.320536 1.357518 5.615902 9.703551 0.000000 11 C 2.204897 1.317423 5.583249 11.158360 2.082273 12 C 2.418103 3.593575 3.333861 9.964349 3.456320 13 C 3.285452 4.348555 2.954334 9.976415 4.247311 14 C 4.581883 5.849180 2.474906 10.037606 5.682225 15 C 5.693333 6.839997 3.174110 10.358380 6.702351 16 C 4.650562 6.370714 1.302429 8.884103 5.912352 17 C 5.928870 7.971528 2.304215 7.761619 7.247538 18 C 5.119807 7.256000 1.376547 6.859541 6.414635 19 C 8.059619 10.156507 6.478491 1.161675 8.859839 20 C 5.474134 7.709603 2.457023 5.391679 6.673906 21 C 6.385518 8.648437 3.727563 4.830189 7.546842 22 C 7.094010 9.339312 4.870095 3.508010 8.135071 23 C 7.006991 9.183381 5.081001 2.591393 7.935974 24 C 6.180117 8.297901 4.239256 3.511997 7.101869 25 C 5.359805 7.519899 2.858700 4.834243 6.428077 26 C 4.036700 4.305348 4.417426 11.320649 4.632399 27 C 4.396588 4.328323 5.191039 11.506851 4.712010 28 C 5.485478 4.904405 6.542955 12.825720 5.567661 29 C 6.184114 5.421922 7.205731 13.902117 6.274154 30 C 5.934324 5.399184 6.674561 13.757677 6.213856 31 C 4.929977 4.865926 5.341778 12.530924 5.446268 32 H 2.098680 2.148552 6.224164 9.357895 1.081332 33 H 3.232976 2.146790 6.088875 12.119391 3.143416 34 H 3.107369 4.826628 1.961831 8.136023 4.195390 35 H 5.080180 6.129902 3.319125 10.934178 6.133278 36 H 6.794624 8.868054 3.346612 7.716544 8.101576 37 H 6.768361 9.004504 4.069532 5.634687 7.966676 38 H 7.929376 10.162682 5.831234 3.484831 8.942627 39 H 6.436445 8.414027 4.879588 3.492781 7.220507 40 H 4.951198 6.986298 2.505164 5.651387 5.987760 41 H 4.163812 4.335514 4.943119 10.708408 4.467781 42 H 7.129573 6.141888 8.281619 14.906398 7.096865 43 H 6.733392 6.106689 7.428111 14.660856 7.000865 44 H 3.250853 3.984264 4.059824 10.900974 4.122424 45 H 2.487569 4.185874 2.716117 9.138476 3.728465 46 H 5.559447 6.814798 2.986294 9.627885 6.538368 47 H 6.593692 7.846294 3.479507 10.549322 7.670583 48 H 6.047984 6.848194 4.177106 11.314747 6.911679 11 12 13 14 15 11 C 0.000000 12 C 2.523362 0.000000 13 C 3.324592 1.551635 0.000000 14 C 4.762103 2.547640 1.562565 0.000000 15 C 5.821629 3.911799 2.549800 1.531576 0.000000 16 C 5.411897 2.954007 2.511740 1.501184 2.480278 17 C 7.170838 4.751978 4.799966 3.910693 4.681245 18 C 6.593262 4.336783 4.250119 3.666135 4.352809 19 C 10.203209 8.888418 8.893440 8.907469 9.258808 20 C 7.271426 5.300941 5.255670 4.925296 5.480987 21 C 8.272526 6.345694 6.502058 6.139236 6.773040 22 C 9.127569 7.417069 7.563796 7.334329 7.885155 23 C 9.096746 7.600957 7.594383 7.530719 7.930584 24 C 8.192036 6.751761 6.558843 6.582059 6.864706 25 C 7.234278 5.558650 5.305964 5.221433 5.556568 26 C 3.230184 2.504472 1.521270 2.531961 2.999786 27 C 3.569424 3.558499 2.528515 3.625247 3.677395 28 C 4.230461 4.694295 3.803008 4.775418 4.685365 29 C 4.586074 5.051993 4.343692 5.125090 5.128799 30 C 4.320972 4.372233 3.842976 4.418938 4.665639 31 C 3.655498 3.097789 2.557506 3.116121 3.629459 32 H 3.125863 4.441695 5.175513 6.581412 7.545581 33 H 1.081487 2.862270 3.513134 4.834764 5.836075 34 H 4.224312 2.612185 1.920553 2.521989 3.113955 35 H 4.919226 2.756685 2.168314 1.093938 2.157385 36 H 8.097308 5.710866 5.859788 4.948297 5.682832 37 H 8.542957 6.506355 6.797244 6.307429 7.053580 38 H 9.976006 8.282538 8.528686 8.268760 8.867302 39 H 8.417828 7.205804 6.898373 7.057185 7.204966 40 H 6.667245 5.065738 4.581991 4.589867 4.777425 41 H 3.818452 3.793144 2.718169 3.868295 3.826119 42 H 5.414220 6.097553 5.427297 6.178340 6.099048 43 H 5.003253 5.053382 4.690747 5.090533 5.379791 44 H 2.758473 1.092009 2.186510 2.829802 4.238533 45 H 3.312821 1.091700 2.178391 2.733876 4.167909 46 H 5.954750 4.192797 2.757930 2.160479 1.092077 47 H 6.793784 4.714344 3.506096 2.173470 1.093144 48 H 5.798633 4.234455 2.812187 2.169802 1.092951 16 17 18 19 20 16 C 0.000000 17 C 2.431652 0.000000 18 C 2.227064 1.371072 0.000000 19 C 7.731724 6.613860 5.697886 0.000000 20 C 3.591274 2.536241 1.468007 4.230016 0.000000 21 C 4.719378 3.032354 2.501774 3.717468 1.401146 22 C 5.973052 4.409436 3.772016 2.451861 2.422393 23 C 6.318661 5.208994 4.268185 1.429722 2.800299 24 C 5.530932 4.941849 3.759095 2.453592 2.421993 25 C 4.147828 3.761073 2.481865 3.719821 1.400698 26 C 3.852800 6.226877 5.739560 10.265962 6.742934 27 C 4.873284 7.233864 6.554275 10.517444 7.367809 28 C 6.129312 8.526877 7.908899 11.856983 8.750549 29 C 6.570083 8.971603 8.541875 12.893640 9.534150 30 C 5.856082 8.187032 7.939926 12.698324 9.067072 31 C 4.508431 6.820102 6.580722 11.450773 7.731567 32 H 6.688304 7.829981 6.908259 8.609986 6.949370 33 H 5.700543 7.607533 7.159449 11.135817 7.986656 34 H 2.483446 4.219751 3.197761 7.076925 3.786438 35 H 2.118879 4.259158 4.327784 9.790543 5.694113 36 H 3.491347 1.080413 2.212000 6.608855 2.937754 37 H 4.828005 2.745078 2.728081 4.583905 2.160455 38 H 6.864581 5.076583 4.648568 2.669492 3.407082 39 H 6.172370 5.881499 4.629507 2.673101 3.406300 40 H 3.761143 4.026058 2.677792 4.596325 2.148622 41 H 4.897262 7.141796 6.285959 9.762256 6.913150 42 H 7.636889 10.040855 9.621059 13.913845 10.607297 43 H 6.495039 8.737004 8.632612 13.583425 9.834405 44 H 3.381980 5.117307 4.973050 9.810067 6.076310 45 H 2.537347 3.880117 3.477985 8.047676 4.408045 46 H 2.759131 4.803264 4.191071 8.565408 5.084099 47 H 2.698355 4.505373 4.412678 9.441467 5.595841 48 H 3.433191 5.713613 5.405764 10.231395 6.524654 21 22 23 24 25 21 C 0.000000 22 C 1.384489 0.000000 23 C 2.410894 1.401185 0.000000 24 C 2.785718 2.423092 1.400172 0.000000 25 C 2.412440 2.786976 2.411601 1.385474 0.000000 26 C 8.012696 9.050780 9.006094 7.897752 6.689858 27 C 8.695215 9.599936 9.356565 8.136376 7.054889 28 C 10.079053 10.984812 10.719835 9.480430 8.422858 29 C 10.824725 11.830481 11.693718 10.510540 9.371448 30 C 10.292406 11.397939 11.423752 10.334739 9.106920 31 C 8.933897 10.063019 10.147890 9.108644 7.848839 32 H 7.726613 8.140782 7.832992 7.056074 6.582808 33 H 9.019518 9.958580 9.980642 9.054683 8.016922 34 H 5.113309 5.994154 5.829398 4.705917 3.525487 35 H 6.797222 8.064301 8.390630 7.529072 6.155345 36 H 2.933206 4.254273 5.276112 5.284515 4.287140 37 H 1.085482 2.134162 3.389827 3.870905 3.400438 38 H 2.148740 1.084834 2.155063 3.404418 3.871759 39 H 3.870550 3.404775 2.154405 1.084852 2.148798 40 H 3.393088 3.871272 3.396398 2.145413 1.084329 41 H 8.258575 9.048213 8.672493 7.399845 6.420305 42 H 11.903729 12.898480 12.733820 11.531235 10.414095 43 H 11.011732 12.169733 12.280225 11.238649 9.978233 44 H 7.040330 8.189128 8.494998 7.714819 6.486276 45 H 5.352338 6.446693 6.739589 6.015418 4.828245 46 H 6.441285 7.424501 7.300277 6.139533 4.911718 47 H 6.796697 7.949076 8.098859 7.127663 5.817607 48 H 7.831921 8.930424 8.926079 7.808592 6.529136 26 27 28 29 30 26 C 0.000000 27 C 1.393994 0.000000 28 C 2.407512 1.386422 0.000000 29 C 2.822848 2.428181 1.386453 0.000000 30 C 2.442097 2.787238 2.384906 1.390773 0.000000 31 C 1.395197 2.381294 2.725524 2.394213 1.384446 32 H 5.611204 5.560141 6.390675 7.185671 7.225740 33 H 3.025403 3.438825 3.827205 3.878790 3.505758 34 H 3.193711 3.607687 4.993589 5.873749 5.631527 35 H 2.748951 4.031466 4.988225 5.038094 4.081649 36 H 7.280619 8.309328 9.597007 10.010515 9.180864 37 H 8.315009 9.137513 10.506075 11.136489 10.479952 38 H 10.029844 10.623326 12.008980 12.824435 12.346227 39 H 8.121697 8.175639 9.467823 10.592256 10.558319 40 H 5.868400 6.119057 7.467179 8.466127 8.293017 41 H 2.144764 1.082722 2.149746 3.405300 3.869857 42 H 3.906609 3.402556 2.144768 1.084049 2.166101 43 H 3.408510 3.871034 3.383748 2.166642 1.084410 44 H 2.715452 3.948880 4.877263 4.928768 4.004643 45 H 3.453080 4.474039 5.692981 6.109570 5.408047 46 H 3.322100 3.669927 4.771127 5.480110 5.254026 47 H 4.008815 4.737861 5.665949 5.992745 5.434535 48 H 2.662502 3.192241 3.950026 4.272629 3.887444 31 32 33 34 35 31 C 0.000000 32 H 6.490726 0.000000 33 H 3.052334 4.158272 0.000000 34 H 4.430683 4.822607 4.808220 0.000000 35 H 2.807445 7.106748 4.793373 3.518882 0.000000 36 H 7.816821 8.631523 8.543683 5.258213 5.204950 37 H 9.100352 8.215498 9.227933 5.649264 6.812357 38 H 10.997005 8.904625 10.813062 7.019832 8.936815 39 H 9.407927 7.081810 9.301416 4.984583 8.066295 40 H 7.091750 6.215596 7.405797 2.731269 5.606484 41 H 3.368397 5.172739 3.973037 3.164590 4.516618 42 H 3.389535 7.965335 4.643173 6.927108 6.047214 43 H 2.133481 8.032124 4.069573 6.551263 4.550181 44 H 2.775323 5.156276 2.734653 3.611962 2.594762 45 H 4.088062 4.572644 3.812865 2.518283 3.038904 46 H 4.258782 7.272858 6.122109 2.676069 3.059593 47 H 4.440178 8.507085 6.783181 3.933477 2.523737 48 H 3.087027 7.800777 5.645090 3.769779 2.476777 36 37 38 39 40 36 H 0.000000 37 H 2.313502 0.000000 38 H 4.718732 2.461872 0.000000 39 H 6.299364 4.955681 4.297984 0.000000 40 H 4.754621 4.294950 4.956068 2.478383 0.000000 41 H 8.218145 8.812469 10.093402 7.335803 5.439335 42 H 11.075801 12.220438 13.896941 11.572300 9.489643 43 H 9.680696 11.114501 13.085847 11.515861 9.207467 44 H 6.009522 7.058754 9.000164 8.226119 6.039473 45 H 4.786723 5.462878 7.270912 6.585854 4.512097 46 H 5.816479 6.879775 8.452466 6.364584 4.026257 47 H 5.399290 6.986875 8.882838 7.543376 5.151667 48 H 6.713502 8.115261 9.923383 8.071377 5.684035 41 42 43 44 45 41 H 0.000000 42 H 4.288421 0.000000 43 H 4.953691 2.529251 0.000000 44 H 4.433356 5.925715 4.484136 0.000000 45 H 4.548223 7.165894 6.055000 1.776255 0.000000 46 H 3.505688 6.443015 6.090382 4.754842 4.373817 47 H 4.904145 6.914754 6.016979 4.936839 4.823145 48 H 3.546572 5.176463 4.590511 4.427906 4.729159 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773243 1.774427 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340512 0.0735341 0.0657714 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.4962031730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4587881916 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000404 0.000101 -0.000037 Rot= 1.000000 -0.000002 -0.000005 0.000010 Ang= -0.00 deg. B after Tr= -0.000332 0.000085 -0.000020 Rot= 1.000000 -0.000001 -0.000004 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755051 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005351 -0.000005378 -0.000004305 2 9 -0.000015148 0.000004970 0.000010179 3 9 -0.000001910 -0.000002657 -0.000000289 4 8 -0.000007078 -0.000003823 0.000007115 5 7 0.000012979 -0.000015959 0.000016689 6 7 -0.000003370 -0.000002248 -0.000016890 7 7 0.000017482 0.000009342 -0.000022775 8 7 0.000024150 -0.000008523 0.000023858 9 7 0.000005995 -0.000005583 0.000013683 10 6 0.000009782 -0.000009913 0.000045600 11 6 -0.000039197 0.000011647 -0.000015328 12 6 -0.000015644 0.000000929 -0.000017931 13 6 0.000003609 0.000017946 -0.000006341 14 6 0.000006362 0.000012654 -0.000012063 15 6 -0.000002744 0.000006471 0.000001256 16 6 -0.000024511 0.000006513 -0.000011226 17 6 -0.000003599 0.000008627 -0.000003526 18 6 0.000010349 -0.000021785 -0.000005998 19 6 -0.000007790 0.000009682 -0.000024710 20 6 -0.000008758 0.000004675 0.000010321 21 6 0.000008390 -0.000006939 -0.000002106 22 6 -0.000008740 0.000005506 -0.000005651 23 6 -0.000008288 0.000000399 0.000011396 24 6 0.000006008 -0.000004550 -0.000002915 25 6 0.000000479 0.000001494 0.000006380 26 6 0.000009949 -0.000007659 -0.000003814 27 6 -0.000005355 0.000011467 0.000001108 28 6 -0.000006586 0.000004486 0.000019083 29 6 0.000000846 -0.000004602 0.000002882 30 6 0.000003082 0.000004569 -0.000006132 31 6 0.000029037 -0.000011768 -0.000009551 32 1 -0.000001322 0.000003166 -0.000002690 33 1 0.000002682 -0.000002170 0.000000682 34 1 0.000007882 0.000000033 0.000000580 35 1 0.000005150 -0.000010590 0.000005203 36 1 0.000001831 0.000003062 -0.000003304 37 1 0.000004842 -0.000000505 -0.000000570 38 1 0.000000506 0.000000232 -0.000005626 39 1 -0.000001705 0.000001892 -0.000000087 40 1 0.000002117 0.000000685 -0.000003859 41 1 -0.000009491 0.000006594 -0.000005758 42 1 -0.000001803 -0.000000986 0.000004348 43 1 0.000001668 -0.000002239 0.000002032 44 1 0.000004507 -0.000005124 0.000000707 45 1 -0.000000506 -0.000000152 0.000001925 46 1 0.000000616 -0.000000672 0.000002551 47 1 -0.000001877 -0.000004831 -0.000001982 48 1 0.000000471 0.000001616 0.000007848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045600 RMS 0.000010258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030088 RMS 0.000005786 Search for a local minimum. Step number 263 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 1.81D-08 DEPred=-8.19D-10 R=-2.20D+01 Trust test=-2.20D+01 RLast= 1.30D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00240 0.00273 0.00369 0.00404 Eigenvalues --- 0.00677 0.00693 0.00988 0.01160 0.01315 Eigenvalues --- 0.01453 0.01529 0.01808 0.01857 0.01943 Eigenvalues --- 0.01979 0.02027 0.02048 0.02095 0.02138 Eigenvalues --- 0.02158 0.02167 0.02191 0.02212 0.02221 Eigenvalues --- 0.02257 0.02350 0.02483 0.02551 0.02610 Eigenvalues --- 0.02878 0.03193 0.03588 0.03819 0.04471 Eigenvalues --- 0.04642 0.04846 0.05079 0.05215 0.05269 Eigenvalues --- 0.05444 0.05513 0.05988 0.06440 0.06663 Eigenvalues --- 0.06924 0.07273 0.08127 0.08456 0.10026 Eigenvalues --- 0.10577 0.12175 0.12637 0.12740 0.13661 Eigenvalues --- 0.13753 0.14297 0.14566 0.14651 0.14933 Eigenvalues --- 0.15220 0.15365 0.15506 0.15794 0.16008 Eigenvalues --- 0.16401 0.17450 0.17749 0.18087 0.18263 Eigenvalues --- 0.19965 0.20173 0.20774 0.21309 0.21786 Eigenvalues --- 0.21999 0.22338 0.22379 0.22765 0.23458 Eigenvalues --- 0.24021 0.24726 0.25113 0.26267 0.26396 Eigenvalues --- 0.27282 0.28258 0.28421 0.28983 0.29353 Eigenvalues --- 0.29884 0.30260 0.31986 0.32764 0.33122 Eigenvalues --- 0.33581 0.34049 0.34225 0.34523 0.34790 Eigenvalues --- 0.34997 0.35145 0.35307 0.35643 0.35842 Eigenvalues --- 0.36108 0.36146 0.36472 0.36584 0.36835 Eigenvalues --- 0.37480 0.37538 0.38106 0.39442 0.41388 Eigenvalues --- 0.42320 0.42650 0.43029 0.44381 0.45235 Eigenvalues --- 0.45852 0.46335 0.46597 0.47045 0.47315 Eigenvalues --- 0.47657 0.48546 0.48761 0.49089 0.50585 Eigenvalues --- 0.51025 0.52345 0.52821 0.54562 0.56136 Eigenvalues --- 0.59536 0.63490 1.25878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.76158946D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02213 0.97787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023183 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28329 -0.00000 -0.00001 0.00000 -0.00001 3.28328 R2 3.24202 -0.00000 -0.00001 0.00000 -0.00001 3.24201 R3 2.56026 0.00002 0.00005 0.00001 0.00006 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.84000 -0.00000 -0.00000 -0.00001 -0.00001 1.83999 R7 2.54709 -0.00000 -0.00004 0.00001 -0.00004 2.54706 R8 2.54723 0.00001 0.00002 -0.00000 0.00002 2.54724 R9 2.71967 -0.00000 0.00000 0.00000 0.00001 2.71968 R10 2.49545 0.00000 -0.00000 -0.00000 -0.00000 2.49545 R11 2.56534 0.00003 0.00007 0.00000 0.00007 2.56541 R12 2.48957 0.00002 0.00004 0.00001 0.00004 2.48961 R13 2.46123 0.00003 0.00006 -0.00000 0.00005 2.46128 R14 2.60130 -0.00001 -0.00003 0.00000 -0.00002 2.60127 R15 2.19525 0.00001 0.00001 0.00000 0.00001 2.19526 R16 2.04342 -0.00000 -0.00001 -0.00000 -0.00001 2.04341 R17 2.04371 -0.00000 -0.00001 0.00000 -0.00001 2.04370 R18 2.93217 -0.00002 -0.00006 -0.00001 -0.00006 2.93210 R19 2.06360 -0.00001 -0.00002 -0.00000 -0.00003 2.06357 R20 2.06301 0.00000 0.00000 0.00001 0.00001 2.06302 R21 2.95282 -0.00000 -0.00003 0.00001 -0.00003 2.95279 R22 2.87478 -0.00001 -0.00004 0.00000 -0.00004 2.87474 R23 2.89426 -0.00001 -0.00003 0.00000 -0.00002 2.89423 R24 2.83683 -0.00000 0.00001 -0.00000 0.00000 2.83683 R25 2.06724 -0.00001 -0.00003 0.00000 -0.00003 2.06722 R26 2.06373 0.00000 0.00001 -0.00000 0.00000 2.06373 R27 2.06574 0.00000 0.00002 -0.00001 0.00001 2.06575 R28 2.06538 -0.00001 -0.00001 -0.00000 -0.00002 2.06536 R29 2.59095 0.00001 0.00000 0.00001 0.00001 2.59096 R30 2.04168 -0.00000 -0.00002 0.00001 -0.00001 2.04168 R31 2.77413 -0.00001 -0.00003 0.00001 -0.00002 2.77411 R32 2.70178 -0.00001 -0.00002 -0.00000 -0.00002 2.70176 R33 2.64778 -0.00001 -0.00003 0.00000 -0.00003 2.64775 R34 2.64694 0.00000 0.00001 -0.00000 0.00001 2.64694 R35 2.61630 -0.00002 -0.00003 -0.00000 -0.00003 2.61628 R36 2.05126 -0.00000 -0.00001 0.00000 -0.00001 2.05125 R37 2.64786 -0.00000 -0.00001 0.00000 -0.00001 2.64784 R38 2.05004 -0.00001 -0.00001 -0.00000 -0.00002 2.05002 R39 2.64594 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61817 -0.00000 -0.00000 -0.00000 -0.00001 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00001 2.05007 R42 2.04908 0.00000 0.00002 -0.00000 0.00001 2.04910 R43 2.63427 -0.00002 -0.00005 0.00000 -0.00005 2.63422 R44 2.63654 -0.00001 -0.00002 0.00000 -0.00002 2.63652 R45 2.61996 -0.00002 -0.00004 -0.00000 -0.00004 2.61992 R46 2.04605 -0.00001 -0.00003 -0.00000 -0.00003 2.04601 R47 2.62002 -0.00001 -0.00001 -0.00001 -0.00001 2.62000 R48 2.62818 -0.00001 -0.00002 -0.00000 -0.00002 2.62816 R49 2.04855 -0.00000 -0.00001 -0.00000 -0.00001 2.04854 R50 2.61622 -0.00000 -0.00001 0.00000 -0.00001 2.61622 R51 2.04924 -0.00000 -0.00001 0.00000 -0.00001 2.04923 A1 1.56257 -0.00001 -0.00001 0.00000 -0.00001 1.56256 A2 1.86332 0.00001 0.00007 -0.00001 0.00006 1.86337 A3 1.91551 0.00001 0.00003 -0.00000 0.00003 1.91553 A4 2.10018 0.00000 0.00003 0.00001 0.00005 2.10022 A5 2.26397 -0.00001 -0.00006 -0.00001 -0.00007 2.26390 A6 1.78349 0.00001 0.00002 0.00000 0.00002 1.78351 A7 1.78416 0.00000 -0.00000 0.00000 0.00000 1.78416 A8 1.96242 -0.00001 -0.00002 0.00000 -0.00002 1.96240 A9 2.01407 -0.00001 -0.00002 -0.00000 -0.00003 2.01405 A10 2.12024 0.00001 0.00005 0.00000 0.00006 2.12029 A11 2.14885 0.00000 -0.00003 -0.00000 -0.00003 2.14882 A12 1.92747 -0.00001 -0.00002 -0.00000 -0.00002 1.92745 A13 2.14415 0.00001 0.00002 0.00000 0.00002 2.14417 A14 2.21156 0.00000 0.00001 -0.00000 0.00000 2.21157 A15 1.95214 -0.00001 -0.00005 -0.00000 -0.00005 1.95209 A16 1.91236 0.00000 0.00001 -0.00001 -0.00000 1.91235 A17 1.85488 0.00000 0.00001 0.00000 0.00002 1.85490 A18 1.92670 0.00000 0.00001 0.00001 0.00001 1.92671 A19 1.91587 0.00000 0.00002 0.00000 0.00002 1.91590 A20 1.89999 -0.00000 0.00001 -0.00000 0.00000 1.89999 A21 1.92007 0.00000 0.00002 0.00000 0.00003 1.92009 A22 1.92683 -0.00000 -0.00002 0.00000 -0.00002 1.92681 A23 1.86847 0.00000 0.00001 -0.00000 0.00001 1.86848 A24 1.91609 0.00000 0.00002 -0.00001 0.00001 1.91610 A25 1.90545 -0.00001 -0.00003 0.00001 -0.00002 1.90543 A26 1.92635 -0.00000 -0.00001 0.00000 -0.00001 1.92634 A27 1.93706 0.00000 0.00002 0.00001 0.00003 1.93710 A28 1.92193 0.00001 0.00005 -0.00001 0.00005 1.92198 A29 1.88706 -0.00000 0.00005 -0.00000 0.00004 1.88710 A30 1.91518 -0.00001 -0.00005 -0.00000 -0.00006 1.91513 A31 1.90903 0.00000 -0.00002 0.00000 -0.00002 1.90901 A32 1.89280 -0.00000 -0.00005 -0.00000 -0.00005 1.89275 A33 1.91515 -0.00000 -0.00002 0.00000 -0.00001 1.91514 A34 1.93198 0.00001 0.00004 -0.00001 0.00003 1.93201 A35 1.92710 -0.00001 -0.00003 0.00000 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0.00023 0.00000 0.00023 3.07719 D61 -1.10722 0.00000 0.00023 -0.00000 0.00023 -1.10699 D62 0.99057 0.00000 0.00024 -0.00000 0.00023 0.99080 D63 2.36155 0.00000 0.00029 -0.00001 0.00028 2.36182 D64 -0.79187 -0.00000 0.00022 -0.00001 0.00022 -0.79165 D65 -1.78446 0.00000 0.00032 -0.00001 0.00031 -1.78414 D66 1.34531 0.00000 0.00025 0.00000 0.00025 1.34557 D67 0.29989 -0.00000 0.00023 -0.00001 0.00023 0.30012 D68 -2.85352 -0.00000 0.00017 0.00000 0.00017 -2.85335 D69 -0.01362 0.00001 0.00011 0.00000 0.00011 -0.01351 D70 -3.14132 0.00000 -0.00004 -0.00002 -0.00006 -3.14139 D71 3.10032 0.00000 0.00010 0.00002 0.00011 3.10044 D72 -0.02738 -0.00000 -0.00005 -0.00001 -0.00006 -0.02744 D73 2.87489 -0.00000 -0.00029 -0.00002 -0.00031 2.87458 D74 -0.26714 -0.00000 -0.00028 -0.00001 -0.00029 -0.26743 D75 -0.28127 0.00000 -0.00013 0.00000 -0.00013 -0.28140 D76 2.85988 0.00000 -0.00012 0.00002 -0.00010 2.85978 D77 3.12868 0.00000 -0.00001 0.00001 0.00001 3.12869 D78 -0.03509 -0.00000 -0.00008 0.00001 -0.00006 -0.03515 D79 -0.01247 -0.00000 -0.00002 0.00000 -0.00002 -0.01249 D80 3.10694 -0.00000 -0.00009 -0.00000 -0.00009 3.10686 D81 -3.13192 0.00000 0.00005 -0.00002 0.00002 -3.13190 D82 0.00362 0.00000 0.00003 -0.00001 0.00002 0.00364 D83 0.00924 0.00000 0.00006 -0.00001 0.00005 0.00929 D84 -3.13840 0.00000 0.00004 0.00000 0.00004 -3.13836 D85 0.00650 -0.00000 -0.00003 0.00001 -0.00002 0.00648 D86 3.13773 -0.00000 -0.00003 -0.00000 -0.00003 3.13770 D87 -3.11315 0.00000 0.00004 0.00001 0.00005 -3.11310 D88 0.01808 0.00000 0.00004 -0.00000 0.00004 0.01812 D89 3.14127 -0.00000 0.00003 -0.00002 0.00001 3.14127 D90 0.00284 0.00000 0.00004 -0.00001 0.00003 0.00287 D91 0.00995 0.00000 0.00003 -0.00001 0.00001 0.00997 D92 -3.12847 0.00000 0.00004 0.00000 0.00004 -3.12843 D93 3.13875 0.00000 0.00001 0.00002 0.00002 3.13877 D94 -0.00092 0.00000 -0.00002 0.00001 -0.00001 -0.00093 D95 -0.00602 0.00000 -0.00001 0.00000 -0.00000 -0.00603 D96 3.13749 -0.00000 -0.00003 -0.00000 -0.00003 3.13746 D97 -0.00010 -0.00000 -0.00004 0.00001 -0.00003 -0.00013 D98 -3.13558 -0.00000 -0.00002 -0.00001 -0.00003 -3.13561 D99 3.13956 -0.00000 -0.00002 0.00001 -0.00001 3.13955 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.10967 -0.00000 -0.00007 -0.00000 -0.00007 -3.10974 D102 0.01950 0.00000 0.00004 -0.00000 0.00004 0.01954 D103 -0.00136 -0.00000 -0.00009 0.00001 -0.00008 -0.00144 D104 3.12781 0.00000 0.00002 0.00001 0.00003 3.12784 D105 -0.02521 0.00000 0.00002 -0.00000 0.00002 -0.02519 D106 3.10739 0.00000 0.00004 -0.00001 0.00003 3.10742 D107 -3.13271 0.00000 0.00004 -0.00001 0.00002 -3.13269 D108 -0.00012 0.00000 0.00006 -0.00002 0.00004 -0.00008 D109 -3.14134 0.00000 0.00014 0.00000 0.00014 -3.14120 D110 0.00201 0.00000 0.00004 0.00001 0.00005 0.00206 D111 0.01282 0.00000 0.00003 -0.00000 0.00003 0.01284 D112 -3.12702 -0.00000 -0.00007 0.00001 -0.00006 -3.12708 D113 -3.14093 -0.00000 -0.00006 -0.00001 -0.00006 -3.14100 D114 -0.00154 -0.00000 -0.00005 -0.00000 -0.00006 -0.00160 D115 -0.00110 0.00000 0.00004 -0.00002 0.00003 -0.00107 D116 3.13829 0.00000 0.00004 -0.00001 0.00003 3.13833 D117 -0.00039 -0.00000 -0.00007 0.00001 -0.00006 -0.00046 D118 3.14121 -0.00000 -0.00001 0.00001 -0.00001 3.14120 D119 -3.13975 -0.00000 -0.00007 -0.00000 -0.00007 -3.13982 D120 0.00186 -0.00000 -0.00001 -0.00000 -0.00002 0.00184 D121 3.13375 0.00000 0.00004 0.00001 0.00005 3.13380 D122 0.00100 0.00000 0.00002 0.00001 0.00003 0.00104 D123 -0.00785 -0.00000 -0.00002 0.00001 -0.00001 -0.00786 D124 -3.14060 -0.00000 -0.00004 0.00001 -0.00002 -3.14062 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001091 0.000006 NO RMS Displacement 0.000232 0.000004 NO Predicted change in Energy=-1.880797D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989580 7.932674 6.655197 2 9 0 -2.048457 10.786319 2.831777 3 9 0 2.369589 9.510058 -0.033302 4 8 0 1.063265 8.401875 4.432474 5 7 0 1.116151 11.122845 5.115050 6 7 0 2.082054 10.826813 6.007283 7 7 0 2.796585 12.409276 4.554797 8 7 0 -0.504006 7.371627 6.474173 9 7 0 3.790326 4.335373 11.992559 10 6 0 3.063900 11.625442 5.630483 11 6 0 1.562586 12.059157 4.254256 12 6 0 -0.124550 10.393510 5.118204 13 6 0 -0.076253 9.167884 4.167954 14 6 0 -1.366541 8.305737 4.350767 15 6 0 -1.345537 7.084252 3.427069 16 6 0 -1.491303 7.859261 5.778581 17 6 0 -2.204447 7.262039 8.025265 18 6 0 -0.879866 7.033830 7.754592 19 6 0 3.001849 4.797975 11.275757 20 6 0 0.115778 6.469311 8.673840 21 6 0 -0.119558 6.404969 10.053566 22 6 0 0.820884 5.856418 10.908802 23 6 0 2.028326 5.364731 10.395354 24 6 0 2.278100 5.434414 9.019401 25 6 0 1.328989 5.981810 8.171418 26 6 0 0.036607 9.654009 2.730893 27 6 0 1.163765 9.344269 1.971470 28 6 0 1.277959 9.821952 0.674979 29 6 0 0.301313 10.612538 0.089005 30 6 0 -0.827806 10.929815 0.836433 31 6 0 -0.939404 10.449642 2.130134 32 1 0 4.007933 11.647199 6.157358 33 1 0 0.960218 12.445487 3.443389 34 1 0 0.944313 8.018634 5.319622 35 1 0 -2.230675 8.930537 4.106710 36 1 0 -2.751806 7.052582 8.932903 37 1 0 -1.038869 6.806161 10.468502 38 1 0 0.634319 5.812751 11.976573 39 1 0 3.215019 5.056839 8.623780 40 1 0 1.516965 6.032208 7.104691 41 1 0 1.949475 8.739802 2.406817 42 1 0 0.429797 10.968721 -0.926757 43 1 0 -1.624431 11.544363 0.431892 44 1 0 -0.941879 11.060916 4.837142 45 1 0 -0.279918 10.058422 6.145529 46 1 0 -0.449780 6.490515 3.621311 47 1 0 -2.227574 6.459933 3.592037 48 1 0 -1.333184 7.398116 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862874 0.000000 3 F 8.714635 5.418178 0.000000 4 O 4.646096 4.234456 4.783065 0.000000 5 N 5.422755 3.916801 5.538747 2.805777 0.000000 6 N 5.875143 5.210241 6.189119 3.065661 1.347845 7 N 7.611265 5.392330 5.444120 4.367908 2.189211 8 N 2.554530 5.226136 7.428168 2.772415 4.306246 9 N 9.348537 12.634319 13.168796 9.007119 10.026022 10 C 7.164580 5.888386 6.085670 3.978587 2.076537 11 C 6.596560 4.084507 5.052951 3.695510 1.347943 12 C 4.077555 3.013879 5.791307 2.418210 1.439194 13 C 4.024872 2.879981 4.873375 1.398299 2.478042 14 C 2.843208 2.987579 5.884651 2.433079 3.831968 15 C 3.720686 3.814940 5.626800 2.923919 5.021894 16 C 1.737435 4.190674 7.170050 2.938070 4.229666 17 C 1.715597 6.278312 9.534983 4.988519 5.865283 18 C 2.543125 6.299276 8.794428 4.084577 5.260352 19 C 8.189819 11.518101 12.267775 7.973501 9.028519 20 C 3.982412 7.579590 9.494216 4.756230 5.943157 21 C 4.703172 8.664359 10.843540 6.081397 6.940769 22 C 6.076482 9.888143 11.639468 6.962825 7.835177 23 C 6.764798 10.159797 11.227514 6.761030 7.865720 24 C 6.291202 9.254657 9.928277 5.596566 6.996594 25 C 4.975423 7.937394 8.991598 4.461730 5.984725 26 C 5.246043 2.374825 3.619987 2.348881 3.001182 27 C 6.417178 3.624639 2.345338 2.637185 3.612160 28 C 7.585794 4.080052 1.338132 4.022621 4.629550 29 C 7.818346 3.615857 2.346953 4.932882 5.117177 30 C 6.893050 2.343497 3.604925 4.785201 4.703487 31 C 5.569071 1.354863 4.063583 3.674888 3.686222 32 H 7.937930 6.962792 6.750986 4.709397 3.118294 33 H 6.803095 3.489848 4.763450 4.164097 2.137322 34 H 4.155317 4.775576 5.736686 0.973682 3.115687 35 H 2.840150 2.258890 6.215946 3.351962 4.126040 36 H 2.453374 7.187436 10.614176 6.052209 6.790003 37 H 4.428950 8.670669 11.367345 6.587785 7.206755 38 H 6.778183 10.749928 12.685360 7.987552 8.689635 39 H 7.116375 9.699403 9.771949 5.778093 7.315249 40 H 4.911493 7.319262 7.985822 3.600265 5.480320 41 H 6.564637 4.511351 2.593063 2.236704 3.702411 42 H 8.854137 4.505729 2.586262 5.975896 6.082620 43 H 7.323759 2.552230 4.506329 5.753572 5.442466 44 H 4.157440 2.306818 6.090338 3.354826 2.077631 45 H 3.481499 3.826032 6.745261 2.735479 2.035655 46 H 4.211279 4.651136 5.515676 2.569161 5.112913 47 H 3.483184 4.396327 6.601535 3.912429 5.936566 48 H 4.615699 3.492194 4.898572 3.310918 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340967 6.321061 0.000000 9 N 8.993359 11.022511 7.623169 0.000000 10 C 1.320534 1.357555 5.615755 9.703031 0.000000 11 C 2.204909 1.317445 5.583168 11.158002 2.082320 12 C 2.418123 3.593573 3.333829 9.964138 3.456343 13 C 3.285341 4.348502 2.954345 9.976374 4.247252 14 C 4.581776 5.849126 2.474951 10.037632 5.682158 15 C 5.693211 6.839944 3.174209 10.358622 6.702282 16 C 4.650543 6.370735 1.302456 8.884082 5.912354 17 C 5.929077 7.971732 2.304212 7.761578 7.247741 18 C 5.119841 7.256059 1.376535 6.859499 6.414672 19 C 8.059139 10.156049 6.478418 1.161681 8.859304 20 C 5.473992 7.709502 2.456998 5.391650 6.673765 21 C 6.385311 8.648240 3.727503 4.830126 7.546616 22 C 7.093677 9.338989 4.870023 3.507948 8.134704 23 C 7.006596 9.183025 5.080944 2.591387 7.935547 24 C 6.179745 8.297603 4.239232 3.512035 7.101484 25 C 5.359538 7.519715 2.858689 4.834258 6.427819 26 C 4.036589 4.305299 4.417429 11.320634 4.632351 27 C 4.396474 4.328273 5.191061 11.506958 4.711969 28 C 5.485415 4.904432 6.542946 12.825839 5.567691 29 C 6.184090 5.421987 7.205721 13.902180 6.274221 30 C 5.934273 5.399189 6.674554 13.757651 6.213871 31 C 4.929884 4.865878 5.341763 12.530845 5.446228 32 H 2.098705 2.148564 6.224024 9.357335 1.081327 33 H 3.232982 2.146807 6.088814 12.119066 3.143459 34 H 3.106960 4.826345 1.961946 8.135987 4.195039 35 H 5.080125 6.129906 3.319107 10.934103 6.133264 36 H 6.794871 8.868294 3.346603 7.716490 8.101819 37 H 6.768181 9.004305 4.069458 5.634596 7.966468 38 H 7.929008 10.162298 5.831147 3.484722 8.942209 39 H 6.436013 8.413682 4.879569 3.492873 7.220056 40 H 4.950946 6.986157 2.505178 5.651431 5.987534 41 H 4.163718 4.335487 4.943163 10.708603 4.467761 42 H 7.129587 6.142013 8.281597 14.906481 7.096985 43 H 6.733342 6.106701 7.428071 14.660769 7.000884 44 H 3.250878 3.984206 4.059859 10.900765 4.122420 45 H 2.487659 4.185906 2.716079 9.138268 3.728531 46 H 5.559364 6.814838 2.986323 9.628132 6.538364 47 H 6.593630 7.846258 3.479740 10.549771 7.670558 48 H 6.047750 6.848023 4.177146 11.314923 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547606 1.562549 0.000000 15 C 5.821606 3.911769 2.549807 1.531563 0.000000 16 C 5.411925 2.954070 2.511768 1.501186 2.480221 17 C 7.171010 4.752167 4.800031 3.910668 4.681104 18 C 6.593317 4.336876 4.250170 3.666145 4.352797 19 C 10.202829 8.888186 8.893350 8.907452 9.258981 20 C 7.271338 5.300910 5.255681 4.925311 5.481077 21 C 8.272330 6.345572 6.502000 6.139202 6.773102 22 C 9.127271 7.416878 7.563709 7.334290 7.885257 23 C 9.096446 7.600777 7.594322 7.530715 7.930744 24 C 8.191812 6.751644 6.558834 6.582100 6.864902 25 C 7.234147 5.558597 5.305987 5.221484 5.556736 26 C 3.230167 2.504413 1.521249 2.531927 2.999773 27 C 3.569424 3.558454 2.528497 3.625196 3.677369 28 C 4.230522 4.694247 3.802969 4.775322 4.685268 29 C 4.586156 5.051948 4.343663 5.125006 5.128703 30 C 4.320984 4.372157 3.842951 4.418888 4.665598 31 C 3.655459 3.097693 2.557469 3.116085 3.629441 32 H 3.125897 4.441733 5.175452 6.581345 7.545503 33 H 1.081481 2.862226 3.513111 4.834736 5.836062 34 H 4.224108 2.612101 1.920591 2.522132 3.114200 35 H 4.919234 2.756659 2.168322 1.093923 2.157348 36 H 8.097501 5.711060 5.859849 4.948265 5.682676 37 H 8.542739 6.506208 6.797151 6.307359 7.053591 38 H 9.975643 8.282298 8.528561 8.268696 8.867387 39 H 8.417585 7.205681 6.898372 7.057242 7.205198 40 H 6.667172 5.065734 4.582055 4.589949 4.777616 41 H 3.818485 3.793145 2.718167 3.868244 3.826078 42 H 5.414347 6.097518 5.427263 6.178234 6.098911 43 H 5.003254 5.053278 4.690700 5.090460 5.379727 44 H 2.758366 1.091995 2.186480 2.829826 4.238527 45 H 3.312805 1.091705 2.178380 2.733829 4.167884 46 H 5.954831 4.192831 2.758015 2.160460 1.092079 47 H 6.793759 4.714332 3.506118 2.173486 1.093150 48 H 5.798511 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731677 6.613836 5.697838 0.000000 20 C 3.591267 2.536239 1.467994 4.229981 0.000000 21 C 4.719337 3.032381 2.501763 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318628 5.208979 4.268149 1.429709 2.800276 24 C 5.530930 4.941836 3.759072 2.453571 2.421995 25 C 4.147835 3.761052 2.481840 3.719791 1.400701 26 C 3.852795 6.226895 5.739582 10.265886 6.742936 27 C 4.873267 7.233876 6.554316 10.517466 7.367865 28 C 6.129252 8.526841 7.908903 11.857008 8.750580 29 C 6.570030 8.971561 8.541871 12.893621 9.534157 30 C 5.856054 8.187004 7.939920 12.698237 9.067051 31 C 4.508419 6.820097 6.580718 11.450644 7.731529 32 H 6.688314 7.830221 6.908321 8.609418 6.949250 33 H 5.700575 7.607682 7.159497 11.135469 7.986575 34 H 2.483600 4.219908 3.197896 7.076838 3.786509 35 H 2.118834 4.259067 4.327728 9.790435 5.694046 36 H 3.491325 1.080408 2.211997 6.608840 2.937747 37 H 4.827947 2.745141 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648539 2.669478 3.407051 39 H 6.172373 5.881474 4.629477 2.673094 3.406299 40 H 3.761165 4.026021 2.677763 4.596303 2.148631 41 H 4.897254 7.141835 6.286032 9.762355 6.913259 42 H 7.636814 10.040788 9.621039 13.913839 10.607298 43 H 6.494982 8.736935 8.632567 13.583285 9.834337 44 H 3.382126 5.117585 4.973206 9.809851 6.076325 45 H 2.537403 3.880332 3.478099 8.047455 4.408021 46 H 2.758994 4.803011 4.190963 8.565569 5.084128 47 H 2.698368 4.505266 4.412771 9.441850 5.596081 48 H 3.433132 5.713489 5.405727 10.231496 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050689 9.006043 7.897759 6.689889 27 C 8.695210 9.599926 9.356602 8.136464 7.054984 28 C 10.079024 10.984785 10.719867 9.480514 8.422939 29 C 10.824660 11.830412 11.693711 10.510596 9.371509 30 C 10.292298 11.397814 11.423687 10.334750 9.106950 31 C 8.933774 10.062869 10.147788 9.108614 7.848838 32 H 7.726422 8.140432 7.832551 7.055658 6.582539 33 H 9.019324 9.958294 9.980369 9.054494 8.016818 34 H 5.113312 5.994109 5.829351 4.705905 3.525531 35 H 6.797088 8.064160 8.390537 7.529041 6.155328 36 H 2.933261 4.254303 5.276103 5.284496 4.287108 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154417 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258639 9.048280 8.672603 7.399990 6.420448 42 H 11.903660 12.898413 12.733821 11.531298 10.414155 43 H 11.011568 12.169549 12.280108 11.238618 9.978224 44 H 7.040251 8.188967 8.494843 7.714731 6.486259 45 H 5.352213 6.446501 6.739417 6.015318 4.828206 46 H 6.441294 7.424566 7.300414 6.139711 4.911850 47 H 6.796920 7.949364 8.099215 7.128048 5.817945 48 H 7.831935 8.930468 8.926169 7.808712 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560076 6.390678 7.185713 7.225736 33 H 3.025402 3.438827 3.827269 3.878885 3.505783 34 H 3.193728 3.607713 4.993595 5.873768 5.631551 35 H 2.748973 4.031457 4.988177 5.038060 4.081650 36 H 7.280632 8.309337 9.596965 10.010463 9.180825 37 H 8.314895 9.137458 10.505988 11.136362 10.479782 38 H 10.029712 10.623277 12.008913 12.824318 12.346047 39 H 8.121723 8.175753 9.467943 10.592349 10.558365 40 H 5.868476 6.119187 7.467294 8.466232 8.293104 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877122 4.928628 4.004482 45 H 3.453038 4.474037 5.692962 6.109530 5.407958 46 H 3.322215 3.670070 4.771209 5.480183 5.254126 47 H 4.008766 4.737806 5.665789 5.992548 5.434386 48 H 2.662394 3.192077 3.949805 4.272451 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052311 4.158300 0.000000 34 H 4.430691 4.822246 4.808069 0.000000 35 H 2.807475 7.106732 4.793398 3.518987 0.000000 36 H 7.816809 8.631815 8.543847 5.258360 5.204847 37 H 9.100178 8.215340 9.227706 5.649253 6.812178 38 H 10.996806 8.904230 10.812707 7.019758 8.936640 39 H 9.407922 7.081298 9.301220 4.984556 8.066291 40 H 7.091805 6.215343 7.405758 2.731353 5.606515 41 H 3.368342 5.172694 3.973061 3.164628 4.516600 42 H 3.389503 7.965431 4.643314 6.927120 6.047156 43 H 2.133471 8.032127 4.069589 6.551268 4.550154 44 H 2.775168 5.156291 2.734512 3.611923 2.594811 45 H 4.087955 4.572747 3.812817 2.518253 3.038809 46 H 4.258877 7.272835 6.122209 2.676360 3.059561 47 H 4.440081 8.507065 6.783139 3.933824 2.523645 48 H 3.086977 7.800569 5.644993 3.769883 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299329 4.955672 4.297981 0.000000 40 H 4.754569 4.294941 4.956053 2.478379 0.000000 41 H 8.218184 8.812487 10.093438 7.335969 5.439499 42 H 11.075723 12.220303 13.896826 11.572405 9.489744 43 H 9.680613 11.114269 13.085602 11.515870 9.207522 44 H 6.009812 7.058652 8.999951 8.226018 6.039503 45 H 4.786937 5.462719 7.270669 6.585753 4.512115 46 H 5.816206 6.879729 8.452516 6.364815 4.026421 47 H 5.399158 6.987036 8.883115 7.543801 5.152015 48 H 6.713368 8.115236 9.923412 8.071528 5.684146 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925583 4.483952 0.000000 45 H 4.548287 7.165861 6.054864 1.776250 0.000000 46 H 3.505811 6.443051 6.090450 4.754890 4.373842 47 H 4.904110 6.914498 6.016787 4.936836 4.823153 48 H 3.546362 5.176247 4.590451 4.427822 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5078834513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4704680833 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000394 -0.000094 0.000031 Rot= 1.000000 0.000001 0.000005 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000920 -0.000000700 2 9 0.000000192 -0.000000399 -0.000000351 3 9 0.000000754 0.000000885 0.000000443 4 8 0.000000120 0.000000123 0.000000515 5 7 -0.000000104 0.000000075 0.000000457 6 7 -0.000000649 0.000000365 0.000000428 7 7 -0.000000594 0.000000776 0.000000491 8 7 0.000000117 -0.000000351 -0.000000611 9 7 -0.000000075 0.000000220 0.000000359 10 6 -0.000001177 0.000000269 0.000000941 11 6 -0.000001082 0.000000353 0.000000408 12 6 -0.000000188 0.000000224 0.000000480 13 6 -0.000000052 -0.000000216 -0.000000255 14 6 0.000000209 -0.000000391 -0.000000065 15 6 0.000000731 -0.000000292 -0.000000423 16 6 -0.000000144 -0.000000277 -0.000000351 17 6 -0.000000054 -0.000000599 -0.000001017 18 6 -0.000000096 -0.000000435 0.000000287 19 6 -0.000000524 0.000000352 -0.000000012 20 6 0.000000307 -0.000000328 -0.000000510 21 6 -0.000000400 -0.000000440 -0.000000204 22 6 -0.000000265 -0.000000321 0.000000035 23 6 -0.000000011 0.000000016 -0.000000049 24 6 -0.000000154 0.000000254 0.000000042 25 6 0.000000095 -0.000000026 0.000000175 26 6 0.000000129 0.000000296 -0.000000065 27 6 0.000000459 0.000000306 0.000000255 28 6 0.000000486 0.000000669 0.000000165 29 6 0.000000397 0.000000338 0.000000249 30 6 0.000000334 -0.000000035 -0.000000023 31 6 0.000000101 0.000000003 0.000000012 32 1 -0.000000631 0.000000790 0.000000959 33 1 -0.000000461 0.000000302 0.000000355 34 1 0.000000146 0.000000207 0.000000043 35 1 0.000000284 -0.000000515 -0.000000409 36 1 -0.000000377 -0.000001026 -0.000000424 37 1 -0.000000628 -0.000000624 -0.000000362 38 1 -0.000000567 -0.000000410 -0.000000209 39 1 0.000000136 0.000000459 0.000000334 40 1 0.000000245 0.000000148 0.000000115 41 1 0.000000476 0.000000641 0.000000245 42 1 0.000000623 0.000000501 0.000000172 43 1 0.000000183 -0.000000045 -0.000000170 44 1 -0.000000504 -0.000000351 -0.000000073 45 1 -0.000000264 0.000000009 -0.000000436 46 1 0.000000734 0.000000027 -0.000000322 47 1 0.000000761 -0.000000478 -0.000000626 48 1 0.000000825 -0.000000129 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001177 RMS 0.000000438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000104 Search for a local minimum. Step number 264 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= -1.87D-08 DEPred=-1.88D-08 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.29D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00209 0.00261 0.00370 0.00419 0.00577 Eigenvalues --- 0.00671 0.00784 0.01065 0.01282 0.01455 Eigenvalues --- 0.01469 0.01642 0.01824 0.01866 0.01962 Eigenvalues --- 0.01972 0.02034 0.02084 0.02128 0.02142 Eigenvalues --- 0.02158 0.02192 0.02198 0.02236 0.02269 Eigenvalues --- 0.02304 0.02356 0.02596 0.02623 0.02716 Eigenvalues --- 0.02839 0.03519 0.03812 0.04137 0.04393 Eigenvalues --- 0.04647 0.04950 0.05089 0.05271 0.05439 Eigenvalues --- 0.05562 0.05599 0.05967 0.06271 0.06677 Eigenvalues --- 0.07025 0.07882 0.08488 0.08950 0.10444 Eigenvalues --- 0.11201 0.12451 0.12701 0.13429 0.13769 Eigenvalues --- 0.14243 0.14478 0.14583 0.14762 0.15169 Eigenvalues --- 0.15190 0.15399 0.15726 0.16054 0.16381 Eigenvalues --- 0.17265 0.17338 0.17638 0.18128 0.18450 Eigenvalues --- 0.19387 0.20001 0.21012 0.21234 0.21702 Eigenvalues --- 0.21992 0.22318 0.22610 0.22800 0.23392 Eigenvalues --- 0.23962 0.24670 0.25044 0.26402 0.26788 Eigenvalues --- 0.27025 0.27820 0.28513 0.29549 0.29826 Eigenvalues --- 0.30068 0.31583 0.32316 0.32818 0.33156 Eigenvalues --- 0.33742 0.33887 0.34418 0.34690 0.34930 Eigenvalues --- 0.35111 0.35300 0.35635 0.35689 0.35933 Eigenvalues --- 0.36153 0.36168 0.36583 0.37066 0.37140 Eigenvalues --- 0.37571 0.37940 0.38996 0.39226 0.41280 Eigenvalues --- 0.42089 0.43084 0.43357 0.45001 0.45535 Eigenvalues --- 0.46055 0.46498 0.46659 0.47517 0.47932 Eigenvalues --- 0.48636 0.48713 0.49071 0.50371 0.50434 Eigenvalues --- 0.51726 0.52462 0.55194 0.55865 0.58824 Eigenvalues --- 0.63665 0.79313 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.39444457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.00144 -0.00144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 -0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 -0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 -0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00000 -0.00000 -0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 -0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 -0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 -0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 -0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 -0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 -0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 -0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 -0.00000 0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 -0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 -0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 -0.00000 0.00000 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0.00000 -0.03515 D79 -0.01249 0.00000 -0.00000 0.00000 0.00000 -0.01249 D80 3.10686 0.00000 -0.00000 0.00000 0.00000 3.10686 D81 -3.13190 0.00000 0.00000 0.00000 0.00000 -3.13189 D82 0.00364 0.00000 0.00000 0.00000 0.00000 0.00364 D83 0.00929 -0.00000 0.00000 -0.00000 -0.00000 0.00929 D84 -3.13836 -0.00000 0.00000 -0.00000 -0.00000 -3.13836 D85 0.00648 -0.00000 -0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D87 -3.11310 -0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 0.00000 0.00000 -0.00000 -0.00000 0.01812 D89 3.14127 0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 -0.00000 0.00000 -0.00000 -0.00000 0.00287 D91 0.00997 0.00000 0.00000 -0.00000 -0.00000 0.00997 D92 -3.12843 -0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 0.00000 -0.00000 0.00000 0.00000 -0.00603 D96 3.13746 0.00000 -0.00000 0.00000 0.00000 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-0.00159 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D118 3.14120 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 -0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 -0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.715587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932669 6.655196 2 9 0 -2.048455 10.786320 2.831779 3 9 0 2.369589 9.510056 -0.033301 4 8 0 1.063263 8.401871 4.432476 5 7 0 1.116155 11.122842 5.115047 6 7 0 2.082060 10.826809 6.007279 7 7 0 2.796588 12.409274 4.554793 8 7 0 -0.504007 7.371630 6.474175 9 7 0 3.790329 4.335376 11.992555 10 6 0 3.063905 11.625439 5.630478 11 6 0 1.562588 12.059155 4.254254 12 6 0 -0.124547 10.393510 5.118205 13 6 0 -0.076253 9.167882 4.167955 14 6 0 -1.366543 8.305739 4.350769 15 6 0 -1.345542 7.084254 3.427070 16 6 0 -1.491305 7.859262 5.778582 17 6 0 -2.204450 7.262035 8.025264 18 6 0 -0.879868 7.033831 7.754593 19 6 0 3.001851 4.797979 11.275755 20 6 0 0.115777 6.469313 8.673840 21 6 0 -0.119564 6.404959 10.053565 22 6 0 0.820878 5.856409 10.908801 23 6 0 2.028327 5.364735 10.395353 24 6 0 2.278105 5.434430 9.019401 25 6 0 1.328993 5.981825 8.171420 26 6 0 0.036607 9.654008 2.730895 27 6 0 1.163765 9.344266 1.971471 28 6 0 1.277959 9.821950 0.674980 29 6 0 0.301314 10.612536 0.089006 30 6 0 -0.827805 10.929814 0.836434 31 6 0 -0.939403 10.449642 2.130135 32 1 0 4.007939 11.647195 6.157351 33 1 0 0.960219 12.445486 3.443388 34 1 0 0.944309 8.018633 5.319626 35 1 0 -2.230675 8.930541 4.106712 36 1 0 -2.751810 7.052575 8.932902 37 1 0 -1.038881 6.806139 10.468500 38 1 0 0.634309 5.812731 11.976571 39 1 0 3.215029 5.056866 8.623782 40 1 0 1.516973 6.032232 7.104693 41 1 0 1.949475 8.739799 2.406818 42 1 0 0.429797 10.968719 -0.926756 43 1 0 -1.624430 11.544363 0.431894 44 1 0 -0.941875 11.060916 4.837144 45 1 0 -0.279912 10.058423 6.145530 46 1 0 -0.449786 6.490516 3.621311 47 1 0 -2.227581 6.459937 3.592036 48 1 0 -1.333188 7.398120 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646095 4.234456 4.783067 0.000000 5 N 5.422762 3.916799 5.538743 2.805777 0.000000 6 N 5.875152 5.210239 6.189113 3.065661 1.347845 7 N 7.611272 5.392327 5.444116 4.367912 2.189211 8 N 2.554530 5.226133 7.428167 2.772411 4.306245 9 N 9.348537 12.634314 13.168790 9.007112 10.026017 10 C 7.164588 5.888384 6.085665 3.978589 2.076536 11 C 6.596566 4.084504 5.052948 3.695513 1.347943 12 C 4.077562 3.013878 5.791305 2.418210 1.439193 13 C 4.024874 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987577 5.884652 2.433079 3.831968 15 C 3.720682 3.814938 5.626801 2.923918 5.021894 16 C 1.737434 4.190672 7.170050 2.938068 4.229667 17 C 1.715597 6.278312 9.534983 4.988516 5.865289 18 C 2.543125 6.299275 8.794428 4.084574 5.260353 19 C 8.189819 11.518096 12.267770 7.973495 9.028514 20 C 3.982412 7.579587 9.494214 4.756225 5.943156 21 C 4.703172 8.664360 10.843541 6.081396 6.940777 22 C 6.076482 9.888143 11.639469 6.962823 7.835182 23 C 6.764798 10.159792 11.227510 6.761024 7.865715 24 C 6.291201 9.254648 9.928269 5.596555 6.996581 25 C 4.975423 7.937386 8.991591 4.461719 5.984711 26 C 5.246044 2.374825 3.619987 2.348882 3.001180 27 C 6.417179 3.624639 2.345338 2.637187 3.612157 28 C 7.585795 4.080052 1.338132 4.022623 4.629546 29 C 7.818346 3.615856 2.346953 4.932884 5.117174 30 C 6.893051 2.343497 3.604925 4.785202 4.703485 31 C 5.569072 1.354863 4.063583 3.674889 3.686220 32 H 7.937939 6.962790 6.750980 4.709399 3.118294 33 H 6.803100 3.489845 4.763448 4.164100 2.137322 34 H 4.155315 4.775574 5.736689 0.973682 3.115686 35 H 2.840152 2.258887 6.215946 3.351961 4.126039 36 H 2.453374 7.187437 10.614176 6.052207 6.790010 37 H 4.428950 8.670674 11.367351 6.587788 7.206771 38 H 6.778183 10.749931 12.685363 7.987553 8.689646 39 H 7.116375 9.699392 9.771938 5.778079 7.315228 40 H 4.911493 7.319250 7.985811 3.600248 5.480297 41 H 6.564638 4.511351 2.593063 2.236707 3.702408 42 H 8.854138 4.505729 2.586262 5.975898 6.082617 43 H 7.323760 2.552230 4.506329 5.753573 5.442464 44 H 4.157446 2.306818 6.090337 3.354826 2.077632 45 H 3.481510 3.826032 6.745259 2.735477 2.035654 46 H 4.211275 4.651133 5.515677 2.569160 5.112912 47 H 3.483179 4.396324 6.601535 3.912429 5.936566 48 H 4.615696 3.492191 4.898572 3.310917 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340967 6.321060 0.000000 9 N 8.993354 11.022507 7.623168 0.000000 10 C 1.320534 1.357555 5.615755 9.703027 0.000000 11 C 2.204910 1.317445 5.583167 11.157997 2.082320 12 C 2.418122 3.593573 3.333827 9.964133 3.456342 13 C 3.285341 4.348503 2.954343 9.976369 4.247252 14 C 4.581777 5.849126 2.474950 10.037629 5.682159 15 C 5.693211 6.839944 3.174211 10.358622 6.702283 16 C 4.650546 6.370737 1.302456 8.884081 5.912357 17 C 5.929084 7.971738 2.304212 7.761579 7.247748 18 C 5.119844 7.256061 1.376535 6.859499 6.414676 19 C 8.059134 10.156046 6.478417 1.161681 8.859301 20 C 5.473992 7.709503 2.456998 5.391650 6.673766 21 C 6.385322 8.648250 3.727504 4.830127 7.546627 22 C 7.093685 9.338998 4.870023 3.507949 8.134713 23 C 7.006592 9.183022 5.080943 2.591387 7.935544 24 C 6.179730 8.297590 4.239230 3.512034 7.101470 25 C 5.359523 7.519702 2.858687 4.834258 6.427806 26 C 4.036587 4.305297 4.417427 11.320628 4.632349 27 C 4.396470 4.328272 5.191060 11.506952 4.711966 28 C 5.485411 4.904429 6.542945 12.825833 5.567687 29 C 6.184087 5.421984 7.205720 13.902174 6.274217 30 C 5.934270 5.399187 6.674552 13.757646 6.213869 31 C 4.929882 4.865876 5.341760 12.530839 5.446226 32 H 2.098706 2.148565 6.224025 9.357331 1.081327 33 H 3.232983 2.146807 6.088812 12.119062 3.143459 34 H 3.106959 4.826348 1.961941 8.135982 4.195041 35 H 5.080125 6.129904 3.319106 10.934101 6.133263 36 H 6.794881 8.868302 3.346603 7.716491 8.101828 37 H 6.768201 9.004325 4.069460 5.634597 7.966489 38 H 7.929022 10.162313 5.831148 3.484723 8.942225 39 H 6.435989 8.413660 4.879567 3.492871 7.220032 40 H 4.950920 6.986134 2.505175 5.651430 5.987510 41 H 4.163714 4.335486 4.943162 10.708597 4.467757 42 H 7.129583 6.142009 8.281595 14.906475 7.096980 43 H 6.733340 6.106698 7.428069 14.660764 7.000881 44 H 3.250877 3.984205 4.059856 10.900759 4.122419 45 H 2.487658 4.185904 2.716078 9.138262 3.728529 46 H 5.559364 6.814839 2.986325 9.628132 6.538365 47 H 6.593631 7.846258 3.479743 10.549773 7.670559 48 H 6.047748 6.848021 4.177147 11.314922 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762064 2.547607 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171015 4.752171 4.800032 3.910668 4.681102 18 C 6.593319 4.336876 4.250169 3.666145 4.352798 19 C 10.202825 8.888181 8.893345 8.907450 9.258981 20 C 7.271337 5.300908 5.255678 4.925310 5.481077 21 C 8.272339 6.345577 6.502001 6.139202 6.773102 22 C 9.127277 7.416880 7.563709 7.334290 7.885257 23 C 9.096443 7.600772 7.594318 7.530713 7.930745 24 C 8.191800 6.751633 6.558826 6.582097 6.864904 25 C 7.234135 5.558585 5.305978 5.221481 5.556739 26 C 3.230166 2.504413 1.521249 2.531926 2.999772 27 C 3.569423 3.558454 2.528498 3.625197 3.677369 28 C 4.230520 4.694246 3.802969 4.775323 4.685268 29 C 4.586154 5.051947 4.343663 5.125006 5.128701 30 C 4.320982 4.372157 3.842951 4.418887 4.665595 31 C 3.655458 3.097692 2.557469 3.116084 3.629438 32 H 3.125897 4.441733 5.175453 6.581346 7.545504 33 H 1.081481 2.862225 3.513112 4.834735 5.836061 34 H 4.224110 2.612099 1.920590 2.522131 3.114201 35 H 4.919232 2.756659 2.168321 1.093923 2.157348 36 H 8.097507 5.711066 5.859850 4.948265 5.682673 37 H 8.542756 6.506219 6.797157 6.307360 7.053590 38 H 9.975655 8.282305 8.528564 8.268697 8.867387 39 H 8.417565 7.205665 6.898361 7.057238 7.205202 40 H 6.667150 5.065715 4.582041 4.589945 4.777621 41 H 3.818485 3.793144 2.718167 3.868246 3.826079 42 H 5.414344 6.097517 5.427263 6.178233 6.098909 43 H 5.003252 5.053278 4.690700 5.090459 5.379724 44 H 2.758365 1.091994 2.186480 2.829825 4.238526 45 H 3.312803 1.091705 2.178380 2.733831 4.167886 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793758 4.714333 3.506117 2.173487 1.093150 48 H 5.798509 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453571 2.421994 25 C 4.147834 3.761053 2.481839 3.719790 1.400701 26 C 3.852795 6.226895 5.739582 10.265881 6.742934 27 C 4.873267 7.233876 6.554315 10.517461 7.367862 28 C 6.129252 8.526841 7.908903 11.857003 8.750578 29 C 6.570029 8.971561 8.541870 12.893616 9.534155 30 C 5.856053 8.187004 7.939919 12.698232 9.067048 31 C 4.508418 6.820097 6.580717 11.450639 7.731526 32 H 6.688318 7.830230 6.908325 8.609415 6.949252 33 H 5.700575 7.607685 7.159498 11.135465 7.986573 34 H 2.483597 4.219905 3.197893 7.076833 3.786504 35 H 2.118834 4.259067 4.327728 9.790433 5.694045 36 H 3.491324 1.080409 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583872 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172371 5.881474 4.629477 2.673093 3.406299 40 H 3.761163 4.026022 2.677763 4.596303 2.148630 41 H 4.897255 7.141835 6.286032 9.762350 6.913257 42 H 7.636813 10.040788 9.621039 13.913833 10.607295 43 H 6.494980 8.736935 8.632566 13.583280 9.834335 44 H 3.382125 5.117588 4.973205 9.809845 6.076322 45 H 2.537407 3.880339 3.478101 8.047449 4.408019 46 H 2.758994 4.803009 4.190965 8.565570 5.084129 47 H 2.698369 4.505264 4.412773 9.441853 5.596083 48 H 3.433132 5.713487 5.405728 10.231496 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050690 9.006038 7.897751 6.689881 27 C 8.695212 9.599926 9.356598 8.136455 7.054976 28 C 10.079025 10.984786 10.719863 9.480506 8.422931 29 C 10.824661 11.830412 11.693707 10.510588 9.371501 30 C 10.292299 11.397814 11.423683 10.334742 9.106942 31 C 8.933775 10.062869 10.147784 9.108605 7.848829 32 H 7.726435 8.140444 7.832549 7.055643 6.582525 33 H 9.019331 9.958299 9.980365 9.054482 8.016807 34 H 5.113311 5.994107 5.829346 4.705896 3.525521 35 H 6.797089 8.064160 8.390535 7.529038 6.155324 36 H 2.933259 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048280 8.672598 7.399981 6.420440 42 H 11.903661 12.898413 12.733816 11.531290 10.414147 43 H 11.011569 12.169549 12.280104 11.238610 9.978216 44 H 7.040254 8.188969 8.494837 7.714719 6.486248 45 H 5.352219 6.446503 6.739411 6.015305 4.828194 46 H 6.441293 7.424566 7.300416 6.139714 4.911854 47 H 6.796919 7.949364 8.099218 7.128054 5.817952 48 H 7.831934 8.930468 8.926169 7.808713 6.529233 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560072 6.390673 7.185708 7.225733 33 H 3.025401 3.438828 3.827268 3.878884 3.505781 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748972 4.031457 4.988177 5.038059 4.081648 36 H 7.280633 8.309338 9.596965 10.010463 9.180826 37 H 8.314900 9.137463 10.505993 11.136367 10.479787 38 H 10.029715 10.623280 12.008916 12.824321 12.346050 39 H 8.121712 8.175740 9.467931 10.592337 10.558353 40 H 5.868463 6.119175 7.467282 8.466220 8.293092 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948758 4.877121 4.928629 4.004483 45 H 3.453038 4.474035 5.692960 6.109529 5.407958 46 H 3.322213 3.670069 4.771208 5.480181 5.254123 47 H 4.008765 4.737806 5.665788 5.992546 5.434383 48 H 2.662392 3.192076 3.949803 4.272448 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052309 4.158300 0.000000 34 H 4.430691 4.822248 4.808071 0.000000 35 H 2.807473 7.106732 4.793395 3.518986 0.000000 36 H 7.816810 8.631826 8.543852 5.258357 5.204848 37 H 9.100183 8.215364 9.227720 5.649255 6.812180 38 H 10.996808 8.904249 10.812717 7.019759 8.936641 39 H 9.407911 7.081273 9.301202 4.984544 8.066286 40 H 7.091792 6.215318 7.405738 2.731336 5.606510 41 H 3.368342 5.172690 3.973061 3.164631 4.516600 42 H 3.389503 7.965425 4.643312 6.927122 6.047155 43 H 2.133472 8.032124 4.069586 6.551268 4.550152 44 H 2.775169 5.156290 2.734511 3.611920 2.594809 45 H 4.087955 4.572746 3.812816 2.518248 3.038811 46 H 4.258874 7.272836 6.122209 2.676363 3.059560 47 H 4.440079 8.507067 6.783137 3.933825 2.523645 48 H 3.086973 7.800568 5.644989 3.769884 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297981 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218185 8.812492 10.093441 7.335957 5.439486 42 H 11.075724 12.220308 13.896829 11.572394 9.489733 43 H 9.680614 11.114274 13.085605 11.515859 9.207511 44 H 6.009816 7.058662 8.999956 8.226001 6.039485 45 H 4.786945 5.462733 7.270676 6.585736 4.512095 46 H 5.816204 6.879727 8.452516 6.364820 4.026427 47 H 5.399156 6.987032 8.883114 7.543810 5.152026 48 H 6.713366 8.115235 9.923412 8.071529 5.684148 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925583 4.483953 0.000000 45 H 4.548285 7.165860 6.054865 1.776249 0.000000 46 H 3.505812 6.443049 6.090447 4.754889 4.373843 47 H 4.904111 6.914496 6.016783 4.936835 4.823157 48 H 3.546362 5.176244 4.590446 4.427820 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735361 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082634220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708480401 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000888 -0.000000554 2 9 0.000000052 -0.000000375 -0.000000317 3 9 0.000000828 0.000000841 0.000000374 4 8 0.000000171 0.000000246 0.000000236 5 7 -0.000000182 0.000000290 0.000000538 6 7 -0.000000644 0.000000459 0.000000224 7 7 -0.000000551 0.000000816 0.000000528 8 7 0.000000090 -0.000000248 -0.000000323 9 7 -0.000000193 0.000000303 0.000000345 10 6 -0.000001054 0.000000275 0.000000969 11 6 -0.000000816 0.000000219 0.000000489 12 6 -0.000000307 -0.000000121 0.000000112 13 6 0.000000149 0.000000057 -0.000000120 14 6 0.000000219 -0.000000260 -0.000000313 15 6 0.000000660 -0.000000257 -0.000000405 16 6 -0.000000004 -0.000000453 -0.000000345 17 6 -0.000000235 -0.000000767 -0.000000524 18 6 -0.000000270 -0.000000334 -0.000000310 19 6 -0.000000321 0.000000248 0.000000056 20 6 0.000000018 -0.000000328 -0.000000059 21 6 -0.000000349 -0.000000443 -0.000000172 22 6 -0.000000342 -0.000000282 -0.000000138 23 6 -0.000000150 -0.000000005 0.000000158 24 6 0.000000049 0.000000183 0.000000166 25 6 0.000000091 0.000000012 -0.000000047 26 6 0.000000167 0.000000056 0.000000027 27 6 0.000000452 0.000000421 0.000000285 28 6 0.000000549 0.000000555 0.000000296 29 6 0.000000460 0.000000370 0.000000099 30 6 0.000000215 0.000000091 0.000000022 31 6 0.000000123 0.000000032 0.000000012 32 1 -0.000000735 0.000000820 0.000000887 33 1 -0.000000495 0.000000335 0.000000370 34 1 0.000000213 0.000000109 0.000000037 35 1 0.000000140 -0.000000531 -0.000000397 36 1 -0.000000218 -0.000000924 -0.000000773 37 1 -0.000000443 -0.000000682 -0.000000398 38 1 -0.000000535 -0.000000389 -0.000000196 39 1 0.000000214 0.000000419 0.000000268 40 1 0.000000259 0.000000138 0.000000064 41 1 0.000000473 0.000000600 0.000000269 42 1 0.000000604 0.000000502 0.000000145 43 1 0.000000207 -0.000000067 -0.000000154 44 1 -0.000000512 -0.000000229 -0.000000055 45 1 -0.000000444 -0.000000146 -0.000000120 46 1 0.000000796 -0.000000050 -0.000000283 47 1 0.000000785 -0.000000465 -0.000000619 48 1 0.000000783 -0.000000150 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001054 RMS 0.000000415 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 0.000000048 Search for a local minimum. Step number 265 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 198 199 200 201 202 203 204 205 206 207 208 209 211 212 214 215 216 217 218 220 223 224 225 226 229 230 231 232 234 236 238 240 241 242 243 244 246 247 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= -1.18D-11 DEPred=-4.72D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00047 0.00251 0.00291 0.00453 0.00541 Eigenvalues --- 0.00649 0.00791 0.01014 0.01204 0.01369 Eigenvalues --- 0.01547 0.01689 0.01813 0.01872 0.01930 Eigenvalues --- 0.01975 0.02027 0.02051 0.02114 0.02147 Eigenvalues --- 0.02171 0.02184 0.02202 0.02228 0.02254 Eigenvalues --- 0.02292 0.02353 0.02448 0.02589 0.02789 Eigenvalues --- 0.02857 0.03620 0.03759 0.04235 0.04326 Eigenvalues --- 0.04557 0.04842 0.05052 0.05281 0.05452 Eigenvalues --- 0.05501 0.05628 0.05886 0.06591 0.06744 Eigenvalues --- 0.07065 0.07813 0.08369 0.08994 0.10350 Eigenvalues --- 0.11238 0.11929 0.13257 0.13381 0.13743 Eigenvalues --- 0.14139 0.14509 0.14521 0.14626 0.15148 Eigenvalues --- 0.15219 0.15525 0.15755 0.15935 0.16382 Eigenvalues --- 0.17484 0.17661 0.17797 0.18492 0.18585 Eigenvalues --- 0.19522 0.20172 0.20822 0.21287 0.21803 Eigenvalues --- 0.22011 0.22228 0.22636 0.22886 0.23298 Eigenvalues --- 0.23866 0.24728 0.25081 0.25115 0.26643 Eigenvalues --- 0.27126 0.27679 0.28456 0.29270 0.29724 Eigenvalues --- 0.31105 0.31503 0.32850 0.33055 0.33216 Eigenvalues --- 0.33745 0.34154 0.34577 0.34730 0.34890 Eigenvalues --- 0.35180 0.35352 0.35625 0.35815 0.35986 Eigenvalues --- 0.36086 0.36289 0.36901 0.37083 0.37688 Eigenvalues --- 0.38187 0.38286 0.39708 0.40684 0.41071 Eigenvalues --- 0.41783 0.42630 0.43491 0.44241 0.45483 Eigenvalues --- 0.46025 0.46168 0.46489 0.47337 0.47823 Eigenvalues --- 0.48734 0.48929 0.49579 0.50965 0.52246 Eigenvalues --- 0.52377 0.53204 0.55251 0.56792 0.59156 Eigenvalues --- 0.61972 0.75768 1.29644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.15009597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.65055185D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A25 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 -0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 -0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 0.00000 0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 -0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 -0.00000 -0.00000 2.07454 A51 2.10877 -0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 -0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 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-0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.127798D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989585 7.932663 6.655193 2 9 0 -2.048455 10.786321 2.831781 3 9 0 2.369588 9.510058 -0.033303 4 8 0 1.063262 8.401870 4.432475 5 7 0 1.116156 11.122840 5.115049 6 7 0 2.082059 10.826805 6.007281 7 7 0 2.796590 12.409270 4.554796 8 7 0 -0.504007 7.371630 6.474174 9 7 0 3.790331 4.335381 11.992557 10 6 0 3.063906 11.625434 5.630482 11 6 0 1.562591 12.059153 4.254256 12 6 0 -0.124547 10.393509 5.118205 13 6 0 -0.076253 9.167881 4.167955 14 6 0 -1.366543 8.305738 4.350768 15 6 0 -1.345543 7.084254 3.427068 16 6 0 -1.491306 7.859260 5.778581 17 6 0 -2.204451 7.262031 8.025262 18 6 0 -0.879868 7.033830 7.754592 19 6 0 3.001851 4.797983 11.275756 20 6 0 0.115777 6.469313 8.673840 21 6 0 -0.119563 6.404963 10.053565 22 6 0 0.820880 5.856415 10.908801 23 6 0 2.028327 5.364739 10.395354 24 6 0 2.278104 5.434430 9.019402 25 6 0 1.328992 5.981823 8.171420 26 6 0 0.036607 9.654008 2.730894 27 6 0 1.163764 9.344267 1.971470 28 6 0 1.277958 9.821952 0.674980 29 6 0 0.301312 10.612539 0.089006 30 6 0 -0.827806 10.929816 0.836435 31 6 0 -0.939403 10.449643 2.130136 32 1 0 4.007940 11.647188 6.157355 33 1 0 0.960223 12.445484 3.443390 34 1 0 0.944309 8.018632 5.319625 35 1 0 -2.230676 8.930541 4.106711 36 1 0 -2.751812 7.052569 8.932899 37 1 0 -1.038878 6.806146 10.468500 38 1 0 0.634312 5.812740 11.976572 39 1 0 3.215028 5.056864 8.623783 40 1 0 1.516971 6.032227 7.104693 41 1 0 1.949474 8.739800 2.406816 42 1 0 0.429796 10.968722 -0.926755 43 1 0 -1.624431 11.544365 0.431896 44 1 0 -0.941875 11.060916 4.837145 45 1 0 -0.279912 10.058421 6.145529 46 1 0 -0.449785 6.490517 3.621306 47 1 0 -2.227580 6.459936 3.592036 48 1 0 -1.333192 7.398121 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862877 0.000000 3 F 8.714636 5.418178 0.000000 4 O 4.646096 4.234455 4.783067 0.000000 5 N 5.422765 3.916799 5.538743 2.805776 0.000000 6 N 5.875153 5.210239 6.189115 3.065660 1.347844 7 N 7.611275 5.392329 5.444117 4.367910 2.189211 8 N 2.554530 5.226132 7.428168 2.772412 4.306242 9 N 9.348537 12.634312 13.168792 9.007112 10.026012 10 C 7.164589 5.888384 6.085667 3.978587 2.076536 11 C 6.596569 4.084506 5.052948 3.695512 1.347943 12 C 4.077565 3.013877 5.791305 2.418210 1.439193 13 C 4.024875 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987577 5.884652 2.433079 3.831968 15 C 3.720681 3.814938 5.626800 2.923918 5.021893 16 C 1.737434 4.190672 7.170050 2.938069 4.229667 17 C 1.715597 6.278312 9.534984 4.988517 5.865289 18 C 2.543125 6.299274 8.794429 4.084575 5.260352 19 C 8.189819 11.518094 12.267771 7.973495 9.028509 20 C 3.982412 7.579585 9.494215 4.756226 5.943153 21 C 4.703172 8.664357 10.843541 6.081396 6.940771 22 C 6.076482 9.888140 11.639469 6.962823 7.835176 23 C 6.764798 10.159791 11.227511 6.761024 7.865711 24 C 6.291201 9.254648 9.928272 5.596557 6.996578 25 C 4.975423 7.937386 8.991593 4.461721 5.984711 26 C 5.246045 2.374825 3.619987 2.348882 3.001181 27 C 6.417180 3.624639 2.345338 2.637188 3.612157 28 C 7.585795 4.080052 1.338132 4.022623 4.629547 29 C 7.818347 3.615856 2.346952 4.932884 5.117175 30 C 6.893052 2.343497 3.604925 4.785201 4.703486 31 C 5.569073 1.354863 4.063583 3.674888 3.686220 32 H 7.937940 6.962791 6.750983 4.709398 3.118294 33 H 6.803104 3.489847 4.763447 4.164099 2.137322 34 H 4.155317 4.775573 5.736689 0.973682 3.115684 35 H 2.840152 2.258887 6.215946 3.351961 4.126039 36 H 2.453374 7.187437 10.614177 6.052208 6.790012 37 H 4.428951 8.670670 11.367350 6.587787 7.206765 38 H 6.778184 10.749928 12.685363 7.987552 8.689639 39 H 7.116375 9.699393 9.771942 5.778082 7.315227 40 H 4.911493 7.319252 7.985815 3.600251 5.480299 41 H 6.564639 4.511350 2.593063 2.236707 3.702408 42 H 8.854138 4.505729 2.586262 5.975898 6.082618 43 H 7.323761 2.552230 4.506329 5.753573 5.442465 44 H 4.157449 2.306818 6.090337 3.354826 2.077632 45 H 3.481512 3.826031 6.745259 2.735477 2.035653 46 H 4.211276 4.651132 5.515673 2.569159 5.112910 47 H 3.483176 4.396326 6.601536 3.912427 5.936566 48 H 4.615694 3.492190 4.898574 3.310919 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340963 6.321058 0.000000 9 N 8.993347 11.022499 7.623168 0.000000 10 C 1.320533 1.357555 5.615752 9.703018 0.000000 11 C 2.204910 1.317445 5.583165 11.157991 2.082320 12 C 2.418122 3.593573 3.333826 9.964130 3.456342 13 C 3.285341 4.348503 2.954343 9.976368 4.247252 14 C 4.581776 5.849126 2.474951 10.037630 5.682158 15 C 5.693210 6.839944 3.174213 10.358624 6.702282 16 C 4.650545 6.370737 1.302456 8.884081 5.912356 17 C 5.929084 7.971739 2.304212 7.761579 7.247748 18 C 5.119841 7.256059 1.376536 6.859499 6.414673 19 C 8.059128 10.156038 6.478417 1.161681 8.859292 20 C 5.473987 7.709498 2.456998 5.391650 6.673760 21 C 6.385315 8.648243 3.727504 4.830127 7.546619 22 C 7.093677 9.338989 4.870023 3.507949 8.134704 23 C 7.006586 9.183015 5.080943 2.591387 7.935536 24 C 6.179726 8.297586 4.239231 3.512034 7.101465 25 C 5.359520 7.519700 2.858688 4.834257 6.427802 26 C 4.036587 4.305298 4.417427 11.320628 4.632350 27 C 4.396471 4.328272 5.191060 11.506953 4.711967 28 C 5.485412 4.904430 6.542946 12.825834 5.567689 29 C 6.184088 5.421986 7.205720 13.902175 6.274219 30 C 5.934271 5.399189 6.674552 13.757645 6.213871 31 C 4.929882 4.865877 5.341760 12.530838 5.446227 32 H 2.098706 2.148565 6.224021 9.357321 1.081327 33 H 3.232983 2.146807 6.088811 12.119056 3.143459 34 H 3.106957 4.826345 1.961942 8.135982 4.195038 35 H 5.080125 6.129906 3.319106 10.934101 6.133263 36 H 6.794881 8.868303 3.346603 7.716491 8.101828 37 H 6.768192 9.004316 4.069459 5.634597 7.966479 38 H 7.929013 10.162303 5.831148 3.484723 8.942214 39 H 6.435986 8.413657 4.879568 3.492871 7.220028 40 H 4.950921 6.986134 2.505177 5.651430 5.987509 41 H 4.163714 4.335486 4.943163 10.708598 4.467758 42 H 7.129584 6.142011 8.281595 14.906476 7.096983 43 H 6.733341 6.106701 7.428068 14.660763 7.000883 44 H 3.250877 3.984206 4.059855 10.900757 4.122419 45 H 2.487657 4.185904 2.716076 9.138259 3.728528 46 H 5.559362 6.814836 2.986328 9.628137 6.538362 47 H 6.593629 7.846258 3.479743 10.549774 7.670558 48 H 6.047749 6.848023 4.177149 11.314926 6.911493 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911769 2.549806 1.531563 0.000000 16 C 5.411927 2.954072 2.511768 1.501186 2.480221 17 C 7.171016 4.752172 4.800033 3.910668 4.681102 18 C 6.593317 4.336876 4.250170 3.666146 4.352800 19 C 10.202819 8.888178 8.893345 8.907451 9.258984 20 C 7.271334 5.300906 5.255678 4.925311 5.481079 21 C 8.272333 6.345574 6.502000 6.139202 6.773104 22 C 9.127271 7.416877 7.563708 7.334290 7.885260 23 C 9.096438 7.600770 7.594318 7.530713 7.930747 24 C 8.191797 6.751632 6.558827 6.582098 6.864907 25 C 7.234133 5.558585 5.305980 5.221482 5.556741 26 C 3.230167 2.504413 1.521249 2.531926 2.999772 27 C 3.569423 3.558454 2.528498 3.625197 3.677369 28 C 4.230520 4.694246 3.802969 4.775323 4.685268 29 C 4.586155 5.051947 4.343663 5.125005 5.128701 30 C 4.320983 4.372156 3.842950 4.418887 4.665595 31 C 3.655459 3.097692 2.557468 3.116084 3.629438 32 H 3.125897 4.441733 5.175453 6.581346 7.545503 33 H 1.081481 2.862225 3.513112 4.834736 5.836061 34 H 4.224108 2.612099 1.920590 2.522132 3.114202 35 H 4.919233 2.756660 2.168321 1.093923 2.157348 36 H 8.097509 5.711067 5.859851 4.948265 5.682673 37 H 8.542748 6.506215 6.797155 6.307360 7.053592 38 H 9.975647 8.282301 8.528562 8.268697 8.867389 39 H 8.417563 7.205666 6.898363 7.057240 7.205204 40 H 6.667151 5.065717 4.582044 4.589947 4.777622 41 H 3.818483 3.793144 2.718168 3.868246 3.826079 42 H 5.414346 6.097516 5.427263 6.178233 6.098909 43 H 5.003254 5.053278 4.690700 5.090459 5.379723 44 H 2.758366 1.091994 2.186480 2.829825 4.238526 45 H 3.312803 1.091705 2.178380 2.733831 4.167885 46 H 5.954828 4.192830 2.758012 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798510 4.234341 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032382 2.501762 3.717440 1.401131 22 C 5.973002 4.409443 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481840 3.719790 1.400701 26 C 3.852795 6.226896 5.739582 10.265881 6.742934 27 C 4.873268 7.233877 6.554316 10.517462 7.367863 28 C 6.129252 8.526841 7.908903 11.857003 8.750578 29 C 6.570029 8.971561 8.541870 12.893616 9.534155 30 C 5.856053 8.187004 7.939919 12.698231 9.067048 31 C 4.508418 6.820097 6.580716 11.450638 7.731526 32 H 6.688316 7.830229 6.908321 8.609405 6.949246 33 H 5.700576 7.607687 7.159497 11.135460 7.986571 34 H 2.483598 4.219906 3.197894 7.076833 3.786504 35 H 2.118834 4.259067 4.327728 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745141 2.728080 4.583872 2.160437 38 H 6.864516 5.076600 4.648539 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762351 6.913258 42 H 7.636813 10.040788 9.621039 13.913834 10.607296 43 H 6.494980 8.736935 8.632566 13.583279 9.834334 44 H 3.382126 5.117589 4.973205 9.809843 6.076321 45 H 2.537407 3.880340 3.478100 8.047447 4.408017 46 H 2.758996 4.803011 4.190968 8.565575 5.084133 47 H 2.698368 4.505262 4.412772 9.441853 5.596083 48 H 3.433132 5.713487 5.405729 10.231500 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050689 9.006038 7.897752 6.689882 27 C 8.695212 9.599926 9.356599 8.136457 7.054978 28 C 10.079025 10.984786 10.719864 9.480508 8.422934 29 C 10.824660 11.830411 11.693707 10.510589 9.371503 30 C 10.292298 11.397813 11.423682 10.334743 9.106944 31 C 8.933773 10.062868 10.147783 9.108606 7.848831 32 H 7.726426 8.140433 7.832539 7.055637 6.582521 33 H 9.019327 9.958294 9.980361 9.054480 8.016806 34 H 5.113311 5.994107 5.829346 4.705897 3.525523 35 H 6.797088 8.064160 8.390535 7.529039 6.155325 36 H 2.933261 4.254304 5.276104 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155048 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258641 9.048281 8.672600 7.399984 6.420443 42 H 11.903660 12.898412 12.733817 11.531291 10.414149 43 H 11.011567 12.169547 12.280103 11.238610 9.978217 44 H 7.040251 8.188965 8.494835 7.714719 6.486248 45 H 5.352215 6.446500 6.739409 6.015304 4.828194 46 H 6.441298 7.424572 7.300421 6.139718 4.911858 47 H 6.796920 7.949365 8.099219 7.128054 5.817951 48 H 7.831937 8.930471 8.926173 7.808717 6.529237 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611140 5.560074 6.390675 7.185711 7.225735 33 H 3.025402 3.438826 3.827267 3.878884 3.505782 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031457 4.988177 5.038059 4.081649 36 H 7.280634 8.309339 9.596966 10.010464 9.180826 37 H 8.314898 9.137462 10.505991 11.136365 10.479784 38 H 10.029713 10.623279 12.008915 12.824319 12.346048 39 H 8.121714 8.175744 9.467934 10.592340 10.558355 40 H 5.868466 6.119178 7.467286 8.466223 8.293095 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383734 2.166647 1.084405 44 H 2.715347 3.948758 4.877121 4.928628 4.004482 45 H 3.453038 4.474035 5.692960 6.109529 5.407957 46 H 3.322211 3.670066 4.771204 5.480178 5.254121 47 H 4.008766 4.737807 5.665789 5.992547 5.434384 48 H 2.662393 3.192078 3.949805 4.272449 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052310 4.158300 0.000000 34 H 4.430691 4.822245 4.808069 0.000000 35 H 2.807473 7.106732 4.793397 3.518986 0.000000 36 H 7.816810 8.631825 8.543854 5.258359 5.204848 37 H 9.100180 8.215353 9.227714 5.649254 6.812179 38 H 10.996806 8.904236 10.812710 7.019758 8.936640 39 H 9.407912 7.081268 9.301201 4.984546 8.066288 40 H 7.091795 6.215317 7.405739 2.731340 5.606512 41 H 3.368342 5.172691 3.973060 3.164631 4.516601 42 H 3.389503 7.965429 4.643312 6.927122 6.047155 43 H 2.133472 8.032127 4.069588 6.551268 4.550152 44 H 2.775168 5.156290 2.734512 3.611920 2.594810 45 H 4.087954 4.572745 3.812816 2.518248 3.038811 46 H 4.258872 7.272834 6.122206 2.676363 3.059560 47 H 4.440080 8.507065 6.783139 3.933825 2.523646 48 H 3.086973 7.800570 5.644991 3.769887 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313641 0.000000 38 H 4.718787 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812492 10.093441 7.335961 5.439490 42 H 11.075724 12.220306 13.896828 11.572397 9.489736 43 H 9.680614 11.114271 13.085603 11.515861 9.207513 44 H 6.009819 7.058657 8.999952 8.226002 6.039488 45 H 4.786947 5.462727 7.270671 6.585736 4.512097 46 H 5.816206 6.879732 8.452521 6.364824 4.026430 47 H 5.399153 6.987033 8.883115 7.543810 5.152025 48 H 6.713365 8.115236 9.923415 8.071534 5.684152 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925582 4.483952 0.000000 45 H 4.548286 7.165860 6.054864 1.776249 0.000000 46 H 3.505809 6.443046 6.090444 4.754888 4.373842 47 H 4.904111 6.914497 6.016785 4.936837 4.823156 48 H 3.546365 5.176245 4.590446 4.427821 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082887783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708733977 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000006 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000852 -0.000000527 2 9 0.000000055 -0.000000386 -0.000000381 3 9 0.000000830 0.000000841 0.000000378 4 8 0.000000183 0.000000210 0.000000307 5 7 -0.000000138 0.000000242 0.000000470 6 7 -0.000000709 0.000000477 0.000000284 7 7 -0.000000429 0.000000792 0.000000577 8 7 0.000000200 -0.000000210 -0.000000329 9 7 -0.000000227 0.000000328 0.000000315 10 6 -0.000001028 0.000000359 0.000000846 11 6 -0.000000963 0.000000142 0.000000617 12 6 -0.000000224 -0.000000044 0.000000078 13 6 0.000000154 0.000000089 -0.000000097 14 6 0.000000162 -0.000000331 -0.000000380 15 6 0.000000607 -0.000000270 -0.000000396 16 6 -0.000000108 -0.000000493 -0.000000368 17 6 -0.000000093 -0.000000757 -0.000000616 18 6 -0.000000407 -0.000000433 -0.000000157 19 6 -0.000000337 0.000000252 0.000000054 20 6 -0.000000089 -0.000000283 -0.000000020 21 6 -0.000000343 -0.000000442 -0.000000159 22 6 -0.000000281 -0.000000325 -0.000000236 23 6 -0.000000153 -0.000000006 0.000000177 24 6 0.000000064 0.000000162 0.000000364 25 6 0.000000089 0.000000088 -0.000000103 26 6 0.000000184 0.000000082 0.000000062 27 6 0.000000447 0.000000296 0.000000322 28 6 0.000000666 0.000000532 0.000000270 29 6 0.000000480 0.000000414 0.000000030 30 6 0.000000100 0.000000102 0.000000001 31 6 0.000000017 0.000000091 0.000000098 32 1 -0.000000746 0.000000819 0.000000878 33 1 -0.000000488 0.000000357 0.000000347 34 1 0.000000202 0.000000144 -0.000000006 35 1 0.000000193 -0.000000514 -0.000000373 36 1 -0.000000183 -0.000000922 -0.000000772 37 1 -0.000000453 -0.000000702 -0.000000441 38 1 -0.000000561 -0.000000385 -0.000000207 39 1 0.000000245 0.000000403 0.000000211 40 1 0.000000255 0.000000152 -0.000000011 41 1 0.000000477 0.000000620 0.000000264 42 1 0.000000605 0.000000502 0.000000131 43 1 0.000000210 -0.000000055 -0.000000153 44 1 -0.000000494 -0.000000248 -0.000000086 45 1 -0.000000481 -0.000000191 -0.000000042 46 1 0.000000820 -0.000000066 -0.000000275 47 1 0.000000789 -0.000000441 -0.000000611 48 1 0.000000816 -0.000000141 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001028 RMS 0.000000420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000057 Search for a local minimum. Step number 266 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 220 222 223 224 225 226 227 229 230 231 232 233 234 235 236 238 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 266 Trust test= 0.00D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00133 0.00208 0.00303 0.00355 0.00401 Eigenvalues --- 0.00514 0.00650 0.01018 0.01137 0.01333 Eigenvalues --- 0.01457 0.01674 0.01693 0.01791 0.01876 Eigenvalues --- 0.01958 0.01983 0.02009 0.02072 0.02106 Eigenvalues --- 0.02144 0.02163 0.02197 0.02216 0.02219 Eigenvalues --- 0.02249 0.02316 0.02372 0.02550 0.02659 Eigenvalues --- 0.02824 0.03212 0.03383 0.03883 0.04402 Eigenvalues --- 0.04476 0.04746 0.04968 0.05010 0.05170 Eigenvalues --- 0.05404 0.05506 0.05626 0.05910 0.06105 Eigenvalues --- 0.06760 0.07709 0.08413 0.08775 0.09789 Eigenvalues --- 0.10649 0.11844 0.12495 0.13334 0.13658 Eigenvalues --- 0.13786 0.14171 0.14522 0.14601 0.15135 Eigenvalues --- 0.15244 0.15330 0.15637 0.15856 0.16164 Eigenvalues --- 0.16848 0.17051 0.17642 0.17676 0.18350 Eigenvalues --- 0.19231 0.19847 0.20542 0.21148 0.21585 Eigenvalues --- 0.21793 0.22070 0.22409 0.22771 0.23021 Eigenvalues --- 0.23311 0.24396 0.24987 0.25159 0.25839 Eigenvalues --- 0.26517 0.27027 0.27835 0.28464 0.29478 Eigenvalues --- 0.29747 0.30534 0.32156 0.32814 0.33211 Eigenvalues --- 0.33685 0.33890 0.34116 0.34324 0.34767 Eigenvalues --- 0.34886 0.35309 0.35471 0.35652 0.35839 Eigenvalues --- 0.35874 0.36542 0.36763 0.37077 0.37356 Eigenvalues --- 0.37763 0.37870 0.38375 0.39347 0.40741 Eigenvalues --- 0.41648 0.41956 0.42960 0.43990 0.44106 Eigenvalues --- 0.45734 0.46186 0.46461 0.47008 0.47282 Eigenvalues --- 0.48047 0.48651 0.49520 0.50122 0.51398 Eigenvalues --- 0.52593 0.53218 0.55476 0.56700 0.61996 Eigenvalues --- 0.64323 1.01062 1.26742 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.51340743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33246875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 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 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.707598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989588 7.932661 6.655193 2 9 0 -2.048454 10.786324 2.831782 3 9 0 2.369588 9.510057 -0.033301 4 8 0 1.063260 8.401867 4.432475 5 7 0 1.116158 11.122836 5.115049 6 7 0 2.082061 10.826800 6.007282 7 7 0 2.796595 12.409263 4.554796 8 7 0 -0.504009 7.371631 6.474174 9 7 0 3.790336 4.335391 11.992555 10 6 0 3.063909 11.625427 5.630482 11 6 0 1.562595 12.059148 4.254255 12 6 0 -0.124546 10.393508 5.118204 13 6 0 -0.076255 9.167880 4.167955 14 6 0 -1.366545 8.305739 4.350768 15 6 0 -1.345547 7.084255 3.427068 16 6 0 -1.491308 7.859260 5.778581 17 6 0 -2.204453 7.262028 8.025261 18 6 0 -0.879870 7.033830 7.754592 19 6 0 3.001855 4.797990 11.275755 20 6 0 0.115777 6.469315 8.673840 21 6 0 -0.119567 6.404955 10.053564 22 6 0 0.820877 5.856409 10.908800 23 6 0 2.028329 5.364743 10.395353 24 6 0 2.278109 5.434443 9.019402 25 6 0 1.328996 5.981835 8.171420 26 6 0 0.036606 9.654007 2.730894 27 6 0 1.163763 9.344265 1.971470 28 6 0 1.277958 9.821951 0.674980 29 6 0 0.301313 10.612539 0.089007 30 6 0 -0.827805 10.929818 0.836436 31 6 0 -0.939403 10.449644 2.130137 32 1 0 4.007942 11.647180 6.157357 33 1 0 0.960229 12.445480 3.443389 34 1 0 0.944306 8.018630 5.319625 35 1 0 -2.230677 8.930543 4.106713 36 1 0 -2.751813 7.052566 8.932898 37 1 0 -1.038887 6.806129 10.468498 38 1 0 0.634306 5.812727 11.976569 39 1 0 3.215036 5.056886 8.623783 40 1 0 1.516978 6.032246 7.104694 41 1 0 1.949472 8.739796 2.406816 42 1 0 0.429797 10.968723 -0.926754 43 1 0 -1.624429 11.544368 0.431897 44 1 0 -0.941872 11.060917 4.837144 45 1 0 -0.279912 10.058421 6.145529 46 1 0 -0.449792 6.490515 3.621309 47 1 0 -2.227587 6.459939 3.592033 48 1 0 -1.333192 7.398123 2.380237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422768 3.916800 5.538741 2.805776 0.000000 6 N 5.875155 5.210239 6.189114 3.065660 1.347844 7 N 7.611277 5.392329 5.444113 4.367910 2.189211 8 N 2.554530 5.226132 7.428167 2.772409 4.306240 9 N 9.348537 12.634309 13.168785 9.007107 10.026003 10 C 7.164591 5.888384 6.085665 3.978587 2.076536 11 C 6.596572 4.084506 5.052944 3.695511 1.347943 12 C 4.077569 3.013877 5.791304 2.418210 1.439193 13 C 4.024876 2.879981 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884653 2.433079 3.831968 15 C 3.720679 3.814939 5.626802 2.923919 5.021893 16 C 1.737434 4.190673 7.170050 2.938068 4.229667 17 C 1.715597 6.278314 9.534983 4.988516 5.865291 18 C 2.543125 6.299275 8.794428 4.084574 5.260351 19 C 8.189819 11.518092 12.267766 7.973490 9.028501 20 C 3.982412 7.579585 9.494213 4.756223 5.943149 21 C 4.703172 8.664360 10.843542 6.081396 6.940774 22 C 6.076482 9.888141 11.639468 6.962822 7.835177 23 C 6.764797 10.159788 11.227507 6.761020 7.865704 24 C 6.291201 9.254643 9.928264 5.596549 6.996565 25 C 4.975423 7.937381 8.991587 4.461713 5.984697 26 C 5.246046 2.374825 3.619987 2.348883 3.001181 27 C 6.417180 3.624639 2.345338 2.637188 3.612156 28 C 7.585796 4.080052 1.338132 4.022623 4.629545 29 C 7.818348 3.615856 2.346952 4.932884 5.117174 30 C 6.893053 2.343497 3.604925 4.785202 4.703486 31 C 5.569075 1.354863 4.063583 3.674889 3.686220 32 H 7.937942 6.962791 6.750981 4.709398 3.118294 33 H 6.803107 3.489847 4.763441 4.164098 2.137322 34 H 4.155316 4.775574 5.736689 0.973682 3.115683 35 H 2.840152 2.258889 6.215947 3.351961 4.126039 36 H 2.453374 7.187439 10.614176 6.052207 6.790013 37 H 4.428950 8.670675 11.367353 6.587790 7.206774 38 H 6.778183 10.749930 12.685363 7.987553 8.689644 39 H 7.116375 9.699385 9.771931 5.778071 7.315208 40 H 4.911493 7.319244 7.985805 3.600238 5.480278 41 H 6.564639 4.511350 2.593062 2.236708 3.702407 42 H 8.854139 4.505729 2.586262 5.975898 6.082617 43 H 7.323763 2.552230 4.506329 5.753574 5.442465 44 H 4.157454 2.306816 6.090334 3.354826 2.077632 45 H 3.481516 3.826030 6.745258 2.735478 2.035653 46 H 4.211271 4.651134 5.515679 2.569160 5.112911 47 H 3.483174 4.396325 6.601536 3.912429 5.936566 48 H 4.615693 3.492191 4.898573 3.310917 5.229914 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340960 6.321055 0.000000 9 N 8.993336 11.022485 7.623167 0.000000 10 C 1.320534 1.357555 5.615748 9.703004 0.000000 11 C 2.204910 1.317445 5.583163 11.157981 2.082320 12 C 2.418121 3.593572 3.333824 9.964124 3.456341 13 C 3.285341 4.348503 2.954341 9.976364 4.247252 14 C 4.581776 5.849126 2.474950 10.037628 5.682158 15 C 5.693210 6.839943 3.174213 10.358625 6.702282 16 C 4.650544 6.370737 1.302456 8.884080 5.912355 17 C 5.929084 7.971740 2.304212 7.761579 7.247748 18 C 5.119839 7.256057 1.376536 6.859498 6.414670 19 C 8.059117 10.156027 6.478417 1.161681 8.859280 20 C 5.473982 7.709494 2.456998 5.391649 6.673755 21 C 6.385317 8.648246 3.727504 4.830126 7.546621 22 C 7.093677 9.338989 4.870023 3.507949 8.134703 23 C 7.006577 9.183005 5.080942 2.591387 7.935526 24 C 6.179710 8.297568 4.239229 3.512034 7.101446 25 C 5.359504 7.519684 2.858686 4.834257 6.427785 26 C 4.036588 4.305299 4.417425 11.320623 4.632350 27 C 4.396471 4.328271 5.191059 11.506948 4.711967 28 C 5.485411 4.904428 6.542945 12.825828 5.567688 29 C 6.184088 5.421985 7.205719 13.902169 6.274219 30 C 5.934271 5.399189 6.674551 13.757641 6.213871 31 C 4.929882 4.865877 5.341759 12.530834 5.446227 32 H 2.098706 2.148565 6.224017 9.357305 1.081328 33 H 3.232983 2.146807 6.088809 12.119047 3.143459 34 H 3.106956 4.826344 1.961940 8.135977 4.195036 35 H 5.080124 6.129905 3.319106 10.934099 6.133263 36 H 6.794881 8.868304 3.346603 7.716492 8.101829 37 H 6.768202 9.004326 4.069460 5.634598 7.966490 38 H 7.929017 10.162308 5.831148 3.484724 8.942218 39 H 6.435963 8.413632 4.879566 3.492870 7.220002 40 H 4.950896 6.986110 2.505174 5.651430 5.987484 41 H 4.163714 4.335484 4.943162 10.708592 4.467758 42 H 7.129584 6.142010 8.281594 14.906470 7.096982 43 H 6.733341 6.106701 7.428068 14.660759 7.000884 44 H 3.250877 3.984206 4.059855 10.900752 4.122419 45 H 2.487656 4.185903 2.716075 9.138255 3.728528 46 H 5.559363 6.814837 2.986327 9.628136 6.538363 47 H 6.593630 7.846258 3.479747 10.549780 7.670558 48 H 6.047746 6.848020 4.177148 11.314924 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762065 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511768 1.501186 2.480220 17 C 7.171017 4.752174 4.800032 3.910667 4.681100 18 C 6.593316 4.336876 4.250169 3.666145 4.352799 19 C 10.202810 8.888173 8.893341 8.907449 9.258984 20 C 7.271330 5.300905 5.255676 4.925310 5.481079 21 C 8.272336 6.345577 6.502001 6.139202 6.773103 22 C 9.127271 7.416879 7.563708 7.334290 7.885259 23 C 9.096430 7.600766 7.594314 7.530712 7.930747 24 C 8.191782 6.751623 6.558820 6.582096 6.864908 25 C 7.234119 5.558576 5.305973 5.221480 5.556742 26 C 3.230166 2.504412 1.521249 2.531927 2.999772 27 C 3.569421 3.558453 2.528498 3.625197 3.677369 28 C 4.230517 4.694245 3.802969 4.775323 4.685269 29 C 4.586153 5.051945 4.343663 5.125006 5.128702 30 C 4.320982 4.372155 3.842951 4.418887 4.665596 31 C 3.655458 3.097691 2.557469 3.116085 3.629439 32 H 3.125898 4.441733 5.175453 6.581345 7.545503 33 H 1.081481 2.862225 3.513112 4.834736 5.836061 34 H 4.224107 2.612099 1.920590 2.522132 3.114203 35 H 4.919233 2.756660 2.168321 1.093923 2.157348 36 H 8.097511 5.711070 5.859851 4.948264 5.682671 37 H 8.542759 6.506224 6.797159 6.307361 7.053590 38 H 9.975652 8.282305 8.528564 8.268697 8.867388 39 H 8.417542 7.205652 6.898353 7.057237 7.205206 40 H 6.667130 5.065703 4.582033 4.589943 4.777625 41 H 3.818482 3.793144 2.718167 3.868246 3.826079 42 H 5.414344 6.097515 5.427263 6.178234 6.098910 43 H 5.003253 5.053277 4.690700 5.090460 5.379724 44 H 2.758365 1.091995 2.186480 2.829826 4.238526 45 H 3.312802 1.091704 2.178380 2.733831 4.167886 46 H 5.954830 4.192832 2.758013 2.160460 1.092078 47 H 6.793759 4.714334 3.506117 2.173487 1.093150 48 H 5.798507 4.234339 2.812093 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731675 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318626 5.208980 4.268148 1.429709 2.800275 24 C 5.530928 4.941837 3.759071 2.453570 2.421994 25 C 4.147833 3.761053 2.481839 3.719790 1.400701 26 C 3.852795 6.226895 5.739581 10.265877 6.742932 27 C 4.873267 7.233877 6.554315 10.517457 7.367861 28 C 6.129252 8.526841 7.908903 11.856998 8.750576 29 C 6.570029 8.971561 8.541870 12.893611 9.534153 30 C 5.856053 8.187005 7.939919 12.698227 9.067046 31 C 4.508418 6.820098 6.580716 11.450634 7.731525 32 H 6.688315 7.830228 6.908319 8.609391 6.949239 33 H 5.700576 7.607689 7.159497 11.135452 7.986568 34 H 2.483598 4.219905 3.197892 7.076828 3.786501 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080409 2.211997 6.608842 2.937749 37 H 4.827949 2.745140 2.728080 4.583872 2.160437 38 H 6.864517 5.076599 4.648538 2.669479 3.407052 39 H 6.172370 5.881475 4.629477 2.673093 3.406299 40 H 3.761162 4.026022 2.677763 4.596302 2.148630 41 H 4.897255 7.141835 6.286032 9.762347 6.913256 42 H 7.636814 10.040789 9.621039 13.913829 10.607294 43 H 6.494981 8.736936 8.632566 13.583275 9.834333 44 H 3.382128 5.117593 4.973206 9.809839 6.076320 45 H 2.537408 3.880343 3.478101 8.047443 4.408016 46 H 2.758994 4.803006 4.190965 8.565573 5.084131 47 H 2.698369 4.505263 4.412776 9.441859 5.596088 48 H 3.433131 5.713485 5.405729 10.231498 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050689 9.006035 7.897745 6.689876 27 C 8.695212 9.599926 9.356595 8.136450 7.054971 28 C 10.079026 10.984785 10.719860 9.480501 8.422927 29 C 10.824661 11.830411 11.693703 10.510582 9.371496 30 C 10.292299 11.397813 11.423679 10.334736 9.106938 31 C 8.933775 10.062868 10.147780 9.108600 7.848825 32 H 7.726428 8.140432 7.832528 7.055616 6.582502 33 H 9.019330 9.958295 9.980354 9.054467 8.016793 34 H 5.113311 5.994106 5.829342 4.705890 3.525514 35 H 6.797089 8.064159 8.390533 7.529036 6.155322 36 H 2.933260 4.254303 5.276105 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871266 3.396392 2.145413 1.084335 41 H 8.258641 9.048280 8.672596 7.399976 6.420436 42 H 11.903661 12.898412 12.733813 11.531285 10.414143 43 H 11.011569 12.169548 12.280100 11.238604 9.978212 44 H 7.040256 8.188968 8.494832 7.714711 6.486240 45 H 5.352220 6.446502 6.739406 6.015296 4.828185 46 H 6.441295 7.424568 7.300419 6.139718 4.911858 47 H 6.796922 7.949368 8.099224 7.128062 5.817959 48 H 7.831935 8.930469 8.926171 7.808716 6.529235 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611141 5.560074 6.390675 7.185711 7.225736 33 H 3.025401 3.438824 3.827263 3.878881 3.505781 34 H 3.193729 3.607716 4.993598 5.873769 5.631552 35 H 2.748972 4.031458 4.988178 5.038060 4.081649 36 H 7.280634 8.309338 9.596966 10.010464 9.180827 37 H 8.314902 9.137466 10.505995 11.136369 10.479789 38 H 10.029715 10.623281 12.008916 12.824321 12.346050 39 H 8.121704 8.175733 9.467924 10.592331 10.558346 40 H 5.868456 6.119168 7.467276 8.466214 8.293086 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004480 45 H 3.453037 4.474035 5.692959 6.109527 5.407956 46 H 3.322213 3.670070 4.771209 5.480182 5.254124 47 H 4.008765 4.737806 5.665789 5.992546 5.434383 48 H 2.662390 3.192075 3.949804 4.272448 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052309 4.158300 0.000000 34 H 4.430691 4.822244 4.808068 0.000000 35 H 2.807474 7.106731 4.793398 3.518986 0.000000 36 H 7.816811 8.631825 8.543857 5.258357 5.204848 37 H 9.100185 8.215363 9.227724 5.649257 6.812180 38 H 10.996808 8.904240 10.812715 7.019758 8.936640 39 H 9.407904 7.081238 9.301181 4.984536 8.066284 40 H 7.091786 6.215290 7.405720 2.731326 5.606508 41 H 3.368342 5.172692 3.973057 3.164632 4.516601 42 H 3.389503 7.965429 4.643309 6.927122 6.047156 43 H 2.133472 8.032127 4.069587 6.551269 4.550153 44 H 2.775166 5.156290 2.734512 3.611920 2.594810 45 H 4.087953 4.572744 3.812816 2.518248 3.038810 46 H 4.258875 7.272835 6.122207 2.676364 3.059560 47 H 4.440079 8.507066 6.783138 3.933827 2.523645 48 H 3.086973 7.800567 5.644988 3.769885 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299332 4.955672 4.297980 0.000000 40 H 4.754573 4.294941 4.956054 2.478379 0.000000 41 H 8.218186 8.812495 10.093442 7.335950 5.439479 42 H 11.075724 12.220310 13.896829 11.572387 9.489727 43 H 9.680615 11.114276 13.085605 11.515852 9.207505 44 H 6.009822 7.058667 8.999957 8.225990 6.039475 45 H 4.786949 5.462738 7.270677 6.585724 4.512083 46 H 5.816201 6.879727 8.452517 6.364826 4.026433 47 H 5.399153 6.987032 8.883116 7.543820 5.152036 48 H 6.713364 8.115234 9.923412 8.071533 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925580 4.483950 0.000000 45 H 4.548286 7.165858 6.054862 1.776249 0.000000 46 H 3.505813 6.443050 6.090448 4.754889 4.373843 47 H 4.904111 6.914496 6.016783 4.936837 4.823157 48 H 3.546361 5.176245 4.590447 4.427819 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086421463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712267560 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000001 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000123 -0.000000783 -0.000000663 2 9 -0.000000020 -0.000000403 -0.000000292 3 9 0.000000934 0.000000808 0.000000298 4 8 0.000000221 0.000000284 0.000000074 5 7 -0.000000557 0.000000295 0.000000259 6 7 -0.000000475 0.000000560 0.000000385 7 7 -0.000000668 0.000000609 0.000000779 8 7 -0.000000217 -0.000000167 -0.000000168 9 7 -0.000000155 0.000000271 0.000000407 10 6 -0.000000704 0.000000494 0.000000755 11 6 -0.000000490 0.000000320 0.000000528 12 6 -0.000000532 -0.000000280 -0.000000043 13 6 0.000000099 0.000000077 -0.000000006 14 6 0.000000158 -0.000000253 -0.000000346 15 6 0.000000684 -0.000000235 -0.000000392 16 6 0.000000327 -0.000000581 -0.000000242 17 6 -0.000000196 -0.000000841 -0.000000222 18 6 0.000000008 -0.000000337 -0.000000658 19 6 -0.000000331 0.000000263 -0.000000001 20 6 -0.000000111 -0.000000359 -0.000000015 21 6 -0.000000319 -0.000000384 -0.000000295 22 6 -0.000000316 -0.000000314 -0.000000205 23 6 -0.000000143 -0.000000010 0.000000220 24 6 0.000000066 0.000000199 0.000000225 25 6 0.000000006 0.000000063 -0.000000063 26 6 0.000000225 0.000000140 0.000000082 27 6 0.000000389 0.000000442 0.000000261 28 6 0.000000454 0.000000534 0.000000287 29 6 0.000000459 0.000000448 0.000000056 30 6 0.000000224 0.000000098 0.000000055 31 6 0.000000138 -0.000000024 -0.000000093 32 1 -0.000000893 0.000000799 0.000000815 33 1 -0.000000513 0.000000302 0.000000442 34 1 0.000000142 0.000000146 0.000000039 35 1 0.000000134 -0.000000487 -0.000000446 36 1 -0.000000257 -0.000000935 -0.000000764 37 1 -0.000000439 -0.000000704 -0.000000385 38 1 -0.000000544 -0.000000387 -0.000000129 39 1 0.000000234 0.000000396 0.000000241 40 1 0.000000254 0.000000125 0.000000100 41 1 0.000000555 0.000000537 0.000000334 42 1 0.000000590 0.000000488 0.000000174 43 1 0.000000245 -0.000000095 -0.000000128 44 1 -0.000000422 -0.000000229 -0.000000018 45 1 -0.000000512 -0.000000224 0.000000085 46 1 0.000000786 -0.000000071 -0.000000302 47 1 0.000000827 -0.000000413 -0.000000592 48 1 0.000000778 -0.000000183 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000935 RMS 0.000000414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000052 Search for a local minimum. Step number 267 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 203 204 205 206 207 208 209 211 212 213 214 215 216 217 218 220 222 223 224 225 226 228 229 230 231 232 234 236 238 240 241 242 243 244 245 246 247 248 249 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= -2.82D-11 DEPred=-1.71D-12 R= 1.65D+01 Trust test= 1.65D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00127 0.00243 0.00378 0.00404 0.00523 Eigenvalues --- 0.00570 0.00762 0.00990 0.01155 0.01339 Eigenvalues --- 0.01493 0.01578 0.01748 0.01868 0.01911 Eigenvalues --- 0.01939 0.02006 0.02014 0.02098 0.02134 Eigenvalues --- 0.02164 0.02182 0.02183 0.02201 0.02231 Eigenvalues --- 0.02269 0.02315 0.02486 0.02504 0.02612 Eigenvalues --- 0.02844 0.03376 0.03545 0.04072 0.04390 Eigenvalues --- 0.04516 0.04603 0.04996 0.05167 0.05275 Eigenvalues --- 0.05434 0.05470 0.05811 0.06201 0.06540 Eigenvalues --- 0.06643 0.07440 0.08023 0.08649 0.10433 Eigenvalues --- 0.10611 0.12141 0.12906 0.13230 0.13616 Eigenvalues --- 0.13887 0.13941 0.14102 0.14623 0.14847 Eigenvalues --- 0.15128 0.15244 0.15311 0.15719 0.16114 Eigenvalues --- 0.16783 0.17419 0.17739 0.18252 0.18802 Eigenvalues --- 0.19658 0.19895 0.20869 0.21174 0.21775 Eigenvalues --- 0.21857 0.22015 0.22592 0.22796 0.23075 Eigenvalues --- 0.23672 0.24609 0.25241 0.26008 0.26220 Eigenvalues --- 0.26726 0.27054 0.28517 0.29187 0.29961 Eigenvalues --- 0.30210 0.31472 0.31997 0.32250 0.32947 Eigenvalues --- 0.33414 0.33744 0.34213 0.34303 0.34860 Eigenvalues --- 0.35010 0.35157 0.35395 0.35485 0.35769 Eigenvalues --- 0.35878 0.36055 0.36364 0.36957 0.37422 Eigenvalues --- 0.38080 0.38164 0.38495 0.39834 0.40827 Eigenvalues --- 0.42028 0.42943 0.43514 0.44426 0.44612 Eigenvalues --- 0.45352 0.45965 0.46110 0.46671 0.47352 Eigenvalues --- 0.48702 0.48864 0.49153 0.49569 0.51269 Eigenvalues --- 0.52455 0.53070 0.54505 0.56586 0.57345 Eigenvalues --- 0.61050 0.64316 1.24907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.40422865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26573155D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 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2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 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0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 -0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 0.00000 0.00000 0.00000 0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.244926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989584 7.932669 6.655196 2 9 0 -2.048455 10.786321 2.831780 3 9 0 2.369587 9.510058 -0.033304 4 8 0 1.063263 8.401870 4.432474 5 7 0 1.116156 11.122839 5.115049 6 7 0 2.082059 10.826802 6.007282 7 7 0 2.796591 12.409268 4.554799 8 7 0 -0.504008 7.371629 6.474173 9 7 0 3.790330 4.335384 11.992558 10 6 0 3.063906 11.625431 5.630483 11 6 0 1.562591 12.059153 4.254258 12 6 0 -0.124547 10.393507 5.118203 13 6 0 -0.076254 9.167881 4.167953 14 6 0 -1.366544 8.305737 4.350767 15 6 0 -1.345543 7.084251 3.427069 16 6 0 -1.491306 7.859260 5.778581 17 6 0 -2.204450 7.262036 8.025264 18 6 0 -0.879868 7.033831 7.754592 19 6 0 3.001852 4.797985 11.275756 20 6 0 0.115777 6.469314 8.673840 21 6 0 -0.119564 6.404959 10.053565 22 6 0 0.820879 5.856410 10.908800 23 6 0 2.028328 5.364739 10.395353 24 6 0 2.278107 5.434435 9.019402 25 6 0 1.328994 5.981828 8.171420 26 6 0 0.036606 9.654007 2.730893 27 6 0 1.163763 9.344265 1.971468 28 6 0 1.277958 9.821952 0.674978 29 6 0 0.301313 10.612540 0.089006 30 6 0 -0.827806 10.929818 0.836435 31 6 0 -0.939403 10.449644 2.130135 32 1 0 4.007939 11.647184 6.157357 33 1 0 0.960224 12.445487 3.443393 34 1 0 0.944310 8.018631 5.319623 35 1 0 -2.230677 8.930539 4.106711 36 1 0 -2.751809 7.052578 8.932902 37 1 0 -1.038882 6.806137 10.468499 38 1 0 0.634309 5.812732 11.976570 39 1 0 3.215032 5.056873 8.623783 40 1 0 1.516975 6.032236 7.104693 41 1 0 1.949472 8.739797 2.406814 42 1 0 0.429797 10.968724 -0.926756 43 1 0 -1.624429 11.544369 0.431895 44 1 0 -0.941874 11.060916 4.837142 45 1 0 -0.279915 10.058420 6.145528 46 1 0 -0.449788 6.490511 3.621312 47 1 0 -2.227583 6.459936 3.592034 48 1 0 -1.333187 7.398117 2.380238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862876 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783067 0.000000 5 N 5.422760 3.916801 5.538745 2.805776 0.000000 6 N 5.875148 5.210240 6.189116 3.065658 1.347845 7 N 7.611270 5.392331 5.444120 4.367909 2.189211 8 N 2.554530 5.226134 7.428168 2.772413 4.306242 9 N 9.348537 12.634313 13.168793 9.007113 10.026010 10 C 7.164584 5.888386 6.085669 3.978585 2.076536 11 C 6.596565 4.084508 5.052951 3.695512 1.347943 12 C 4.077561 3.013878 5.791305 2.418210 1.439193 13 C 4.024875 2.879981 4.873375 1.398299 2.478042 14 C 2.843208 2.987579 5.884653 2.433080 3.831969 15 C 3.720683 3.814941 5.626803 2.923919 5.021895 16 C 1.737435 4.190673 7.170051 2.938070 4.229667 17 C 1.715597 6.278312 9.534984 4.988518 5.865285 18 C 2.543125 6.299275 8.794429 4.084576 5.260350 19 C 8.189819 11.518095 12.267771 7.973495 9.028507 20 C 3.982412 7.579586 9.494216 4.756227 5.943151 21 C 4.703172 8.664360 10.843543 6.081398 6.940773 22 C 6.076482 9.888142 11.639471 6.962824 7.835177 23 C 6.764798 10.159791 11.227511 6.761024 7.865709 24 C 6.291201 9.254647 9.928270 5.596555 6.996573 25 C 4.975423 7.937385 8.991592 4.461719 5.984705 26 C 5.246044 2.374825 3.619987 2.348882 3.001182 27 C 6.417180 3.624639 2.345338 2.637187 3.612159 28 C 7.585796 4.080052 1.338132 4.022623 4.629548 29 C 7.818348 3.615856 2.346953 4.932884 5.117176 30 C 6.893052 2.343497 3.604925 4.785202 4.703487 31 C 5.569073 1.354863 4.063583 3.674889 3.686221 32 H 7.937934 6.962792 6.750984 4.709396 3.118294 33 H 6.803101 3.489850 4.763452 4.164101 2.137322 34 H 4.155318 4.775575 5.736688 0.973682 3.115684 35 H 2.840151 2.258890 6.215947 3.351962 4.126041 36 H 2.453374 7.187436 10.614177 6.052208 6.790006 37 H 4.428950 8.670674 11.367353 6.587790 7.206769 38 H 6.778182 10.749930 12.685365 7.987555 8.689642 39 H 7.116375 9.699390 9.771938 5.778078 7.315219 40 H 4.911494 7.319249 7.985812 3.600247 5.480290 41 H 6.564639 4.511350 2.593063 2.236707 3.702410 42 H 8.854139 4.505729 2.586262 5.975898 6.082618 43 H 7.323762 2.552230 4.506329 5.753574 5.442465 44 H 4.157446 2.306817 6.090335 3.354826 2.077632 45 H 3.481506 3.826030 6.745260 2.735478 2.035654 46 H 4.211275 4.651137 5.515683 2.569163 5.112914 47 H 3.483181 4.396326 6.601537 3.912431 5.936567 48 H 4.615698 3.492195 4.898573 3.310916 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340962 6.321057 0.000000 9 N 8.993344 11.022495 7.623168 0.000000 10 C 1.320533 1.357555 5.615750 9.703013 0.000000 11 C 2.204910 1.317445 5.583166 11.157989 2.082320 12 C 2.418122 3.593573 3.333826 9.964130 3.456342 13 C 3.285341 4.348503 2.954343 9.976369 4.247252 14 C 4.581776 5.849128 2.474950 10.037630 5.682158 15 C 5.693210 6.839946 3.174210 10.358623 6.702282 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929078 7.971734 2.304212 7.761579 7.247741 18 C 5.119837 7.256056 1.376536 6.859499 6.414669 19 C 8.059124 10.156034 6.478417 1.161681 8.859287 20 C 5.473984 7.709496 2.456998 5.391649 6.673756 21 C 6.385315 8.648244 3.727504 4.830126 7.546619 22 C 7.093677 9.338989 4.870023 3.507948 8.134703 23 C 7.006582 9.183011 5.080943 2.591387 7.935532 24 C 6.179719 8.297578 4.239230 3.512035 7.101456 25 C 5.359512 7.519693 2.858687 4.834258 6.427793 26 C 4.036589 4.305301 4.417427 11.320629 4.632351 27 C 4.396473 4.328276 5.191060 11.506954 4.711969 28 C 5.485413 4.904433 6.542946 12.825835 5.567690 29 C 6.184089 5.421988 7.205721 13.902176 6.274220 30 C 5.934272 5.399191 6.674553 13.757646 6.213871 31 C 4.929883 4.865879 5.341761 12.530839 5.446227 32 H 2.098706 2.148565 6.224019 9.357315 1.081327 33 H 3.232983 2.146807 6.088813 12.119055 3.143459 34 H 3.106955 4.826344 1.961944 8.135982 4.195036 35 H 5.080126 6.129908 3.319106 10.934101 6.133264 36 H 6.794873 8.868296 3.346603 7.716491 8.101821 37 H 6.768196 9.004320 4.069461 5.634596 7.966483 38 H 7.929015 10.162305 5.831149 3.484722 8.942216 39 H 6.435976 8.413646 4.879567 3.492873 7.220016 40 H 4.950909 6.986124 2.505175 5.651431 5.987497 41 H 4.163716 4.335489 4.943163 10.708599 4.467760 42 H 7.129585 6.142013 8.281596 14.906477 7.096983 43 H 6.733342 6.106702 7.428070 14.660764 7.000884 44 H 3.250878 3.984206 4.059856 10.900757 4.122419 45 H 2.487658 4.185904 2.716077 9.138260 3.728529 46 H 5.559363 6.814841 2.986323 9.628132 6.538364 47 H 6.593630 7.846260 3.479745 10.549777 7.670558 48 H 6.047746 6.848024 4.177146 11.314922 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762067 2.547607 1.562550 0.000000 15 C 5.821609 3.911770 2.549807 1.531563 0.000000 16 C 5.411927 2.954072 2.511769 1.501186 2.480220 17 C 7.171012 4.752169 4.800032 3.910668 4.681103 18 C 6.593315 4.336874 4.250169 3.666145 4.352798 19 C 10.202816 8.888177 8.893345 8.907450 9.258982 20 C 7.271332 5.300906 5.255678 4.925310 5.481078 21 C 8.272334 6.345576 6.502002 6.139203 6.773102 22 C 9.127271 7.416879 7.563709 7.334290 7.885257 23 C 9.096435 7.600769 7.594318 7.530713 7.930745 24 C 8.191791 6.751629 6.558825 6.582097 6.864905 25 C 7.234127 5.558582 5.305977 5.221481 5.556739 26 C 3.230170 2.504412 1.521249 2.531927 2.999774 27 C 3.569427 3.558454 2.528497 3.625197 3.677371 28 C 4.230523 4.694246 3.802969 4.775324 4.685271 29 C 4.586157 5.051946 4.343663 5.125007 5.128706 30 C 4.320985 4.372156 3.842951 4.418888 4.665600 31 C 3.655461 3.097691 2.557469 3.116086 3.629442 32 H 3.125897 4.441733 5.175452 6.581345 7.545503 33 H 1.081482 2.862226 3.513115 4.834740 5.836067 34 H 4.224108 2.612100 1.920591 2.522133 3.114202 35 H 4.919236 2.756661 2.168322 1.093923 2.157348 36 H 8.097503 5.711063 5.859850 4.948265 5.682674 37 H 8.542753 6.506220 6.797158 6.307361 7.053590 38 H 9.975650 8.282304 8.528565 8.268697 8.867386 39 H 8.417555 7.205661 6.898359 7.057238 7.205202 40 H 6.667143 5.065711 4.582040 4.589945 4.777621 41 H 3.818487 3.793145 2.718167 3.868246 3.826079 42 H 5.414347 6.097516 5.427263 6.178235 6.098914 43 H 5.003255 5.053277 4.690700 5.090461 5.379729 44 H 2.758365 1.091995 2.186480 2.829826 4.238527 45 H 3.312803 1.091705 2.178380 2.733830 4.167885 46 H 5.954835 4.192832 2.758016 2.160460 1.092078 47 H 6.793761 4.714333 3.506118 2.173487 1.093150 48 H 5.798512 4.234340 2.812094 2.169763 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501763 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268149 1.429709 2.800276 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226895 5.739582 10.265881 6.742934 27 C 4.873268 7.233877 6.554316 10.517462 7.367863 28 C 6.129253 8.526841 7.908904 11.857003 8.750579 29 C 6.570030 8.971561 8.541871 12.893616 9.534156 30 C 5.856054 8.187004 7.939920 12.698231 9.067049 31 C 4.508419 6.820097 6.580717 11.450638 7.731527 32 H 6.688314 7.830222 6.908317 8.609399 6.949241 33 H 5.700577 7.607684 7.159497 11.135459 7.986571 34 H 2.483600 4.219907 3.197895 7.076832 3.786505 35 H 2.118834 4.259067 4.327727 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827949 2.745139 2.728080 4.583871 2.160437 38 H 6.864516 5.076598 4.648539 2.669479 3.407051 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761163 4.026023 2.677763 4.596303 2.148630 41 H 4.897256 7.141836 6.286033 9.762352 6.913259 42 H 7.636815 10.040789 9.621040 13.913834 10.607297 43 H 6.494982 8.736935 8.632567 13.583279 9.834335 44 H 3.382127 5.117588 4.973205 9.809843 6.076322 45 H 2.537405 3.880336 3.478098 8.047447 4.408017 46 H 2.758993 4.803007 4.190963 8.565569 5.084128 47 H 2.698370 4.505267 4.412775 9.441856 5.596086 48 H 3.433132 5.713487 5.405727 10.231495 6.524692 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050690 9.006038 7.897750 6.689880 27 C 8.695213 9.599927 9.356599 8.136455 7.054976 28 C 10.079027 10.984787 10.719864 9.480506 8.422932 29 C 10.824662 11.830413 11.693707 10.510588 9.371501 30 C 10.292300 11.397814 11.423683 10.334741 9.106942 31 C 8.933775 10.062869 10.147784 9.108605 7.848829 32 H 7.726425 8.140432 7.832534 7.055627 6.582511 33 H 9.019329 9.958295 9.980360 9.054476 8.016802 34 H 5.113313 5.994108 5.829346 4.705895 3.525520 35 H 6.797089 8.064160 8.390535 7.529038 6.155324 36 H 2.933259 4.254303 5.276104 5.284499 4.287111 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048282 8.672600 7.399982 6.420441 42 H 11.903663 12.898414 12.733817 11.531290 10.414148 43 H 11.011570 12.169549 12.280104 11.238609 9.978216 44 H 7.040255 8.188968 8.494836 7.714717 6.486246 45 H 5.352218 6.446502 6.739409 6.015302 4.828191 46 H 6.441292 7.424565 7.300415 6.139714 4.911853 47 H 6.796922 7.949367 8.099222 7.128058 5.817955 48 H 7.831934 8.930467 8.926169 7.808713 6.529232 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560076 6.390677 7.185712 7.225736 33 H 3.025407 3.438832 3.827272 3.878888 3.505786 34 H 3.193729 3.607715 4.993597 5.873769 5.631553 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280632 8.309338 9.596966 10.010463 9.180826 37 H 8.314901 9.137465 10.505995 11.136368 10.479788 38 H 10.029715 10.623281 12.008917 12.824322 12.346050 39 H 8.121711 8.175740 9.467931 10.592338 10.558353 40 H 5.868462 6.119175 7.467282 8.466221 8.293092 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928626 4.004480 45 H 3.453038 4.474036 5.692960 6.109528 5.407957 46 H 3.322218 3.670074 4.771214 5.480188 5.254130 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662392 3.192075 3.949805 4.272452 3.887371 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430692 4.822242 4.808071 0.000000 35 H 2.807475 7.106733 4.793402 3.518988 0.000000 36 H 7.816809 8.631817 8.543850 5.258359 5.204847 37 H 9.100184 8.215357 9.227719 5.649258 6.812181 38 H 10.996808 8.904238 10.812713 7.019760 8.936641 39 H 9.407910 7.081254 9.301194 4.984542 8.066286 40 H 7.091792 6.215303 7.405733 2.731334 5.606510 41 H 3.368342 5.172694 3.973065 3.164631 4.516600 42 H 3.389504 7.965429 4.643316 6.927122 6.047157 43 H 2.133472 8.032127 4.069590 6.551269 4.550155 44 H 2.775166 5.156291 2.734511 3.611921 2.594812 45 H 4.087953 4.572746 3.812816 2.518251 3.038810 46 H 4.258880 7.272835 6.122215 2.676363 3.059560 47 H 4.440081 8.507066 6.783143 3.933828 2.523644 48 H 3.086978 7.800567 5.644996 3.769883 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299332 4.955672 4.297981 0.000000 40 H 4.754573 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812495 10.093443 7.335957 5.439486 42 H 11.075724 12.220310 13.896830 11.572394 9.489734 43 H 9.680613 11.114275 13.085605 11.515859 9.207511 44 H 6.009816 7.058663 8.999956 8.225998 6.039482 45 H 4.786941 5.462733 7.270675 6.585732 4.512091 46 H 5.816202 6.879725 8.452514 6.364820 4.026427 47 H 5.399158 6.987034 8.883115 7.543814 5.152030 48 H 6.713367 8.115234 9.923411 8.071528 5.684148 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548287 7.165860 6.054863 1.776249 0.000000 46 H 3.505815 6.443057 6.090454 4.754891 4.373842 47 H 4.904111 6.914499 6.016787 4.936837 4.823156 48 H 3.546359 5.176249 4.590453 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5082267431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4708113697 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000842 -0.000000821 2 9 -0.000000011 -0.000000298 -0.000000229 3 9 0.000000711 0.000000869 0.000000468 4 8 0.000000120 0.000000121 0.000000141 5 7 -0.000000516 0.000000141 0.000000412 6 7 -0.000000636 0.000000254 0.000000432 7 7 -0.000000907 0.000000472 0.000000769 8 7 0.000000085 -0.000000324 -0.000000128 9 7 -0.000000091 0.000000267 0.000000348 10 6 -0.000000651 0.000000715 0.000000718 11 6 -0.000000498 0.000000568 0.000000263 12 6 -0.000000443 0.000000147 0.000000164 13 6 -0.000000025 -0.000000285 0.000000088 14 6 0.000000338 -0.000000327 -0.000000177 15 6 0.000000713 -0.000000202 -0.000000361 16 6 0.000000005 -0.000000276 -0.000000376 17 6 -0.000000230 -0.000000760 -0.000000605 18 6 0.000000158 -0.000000438 -0.000000249 19 6 -0.000000493 0.000000308 0.000000049 20 6 -0.000000063 -0.000000263 -0.000000356 21 6 -0.000000306 -0.000000504 -0.000000185 22 6 -0.000000170 -0.000000333 -0.000000106 23 6 -0.000000164 0.000000046 -0.000000019 24 6 -0.000000016 0.000000159 0.000000206 25 6 0.000000216 -0.000000030 0.000000169 26 6 0.000000251 0.000000248 0.000000031 27 6 0.000000446 0.000000478 0.000000086 28 6 0.000000571 0.000000532 0.000000217 29 6 0.000000462 0.000000424 0.000000194 30 6 0.000000341 0.000000069 -0.000000059 31 6 0.000000099 -0.000000136 -0.000000146 32 1 -0.000000830 0.000000746 0.000000885 33 1 -0.000000485 0.000000193 0.000000442 34 1 0.000000045 0.000000256 -0.000000021 35 1 0.000000216 -0.000000434 -0.000000463 36 1 -0.000000333 -0.000000979 -0.000000540 37 1 -0.000000572 -0.000000637 -0.000000356 38 1 -0.000000544 -0.000000405 -0.000000183 39 1 0.000000118 0.000000481 0.000000310 40 1 0.000000258 0.000000156 0.000000006 41 1 0.000000545 0.000000536 0.000000339 42 1 0.000000570 0.000000462 0.000000213 43 1 0.000000222 -0.000000113 -0.000000105 44 1 -0.000000457 -0.000000285 -0.000000009 45 1 -0.000000435 -0.000000181 -0.000000093 46 1 0.000000802 -0.000000032 -0.000000298 47 1 0.000000800 -0.000000435 -0.000000582 48 1 0.000000804 -0.000000131 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000979 RMS 0.000000416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000060 Search for a local minimum. Step number 268 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= -5.00D-12 DEPred=-2.24D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00211 0.00255 0.00377 0.00427 Eigenvalues --- 0.00594 0.00785 0.00955 0.01126 0.01294 Eigenvalues --- 0.01428 0.01580 0.01831 0.01847 0.01885 Eigenvalues --- 0.01924 0.02020 0.02047 0.02107 0.02148 Eigenvalues --- 0.02160 0.02180 0.02193 0.02208 0.02237 Eigenvalues --- 0.02305 0.02375 0.02419 0.02650 0.02752 Eigenvalues --- 0.02893 0.03381 0.03432 0.04237 0.04484 Eigenvalues --- 0.04724 0.04810 0.05083 0.05128 0.05452 Eigenvalues --- 0.05478 0.05721 0.05883 0.06058 0.06437 Eigenvalues --- 0.06967 0.07762 0.08084 0.08808 0.10595 Eigenvalues --- 0.10845 0.11645 0.13076 0.13519 0.13894 Eigenvalues --- 0.14033 0.14202 0.14397 0.14712 0.15207 Eigenvalues --- 0.15278 0.15311 0.15565 0.15915 0.16255 Eigenvalues --- 0.16884 0.17504 0.17906 0.18438 0.19050 Eigenvalues --- 0.19295 0.19907 0.21097 0.21222 0.21902 Eigenvalues --- 0.22150 0.22382 0.22753 0.22824 0.22984 Eigenvalues --- 0.23842 0.24511 0.25043 0.25327 0.26100 Eigenvalues --- 0.26446 0.27405 0.27919 0.28602 0.29141 Eigenvalues --- 0.29900 0.30976 0.31758 0.32405 0.33388 Eigenvalues --- 0.33580 0.34053 0.34174 0.34721 0.34830 Eigenvalues --- 0.35082 0.35285 0.35511 0.35787 0.35813 Eigenvalues --- 0.35962 0.36062 0.36416 0.37293 0.37404 Eigenvalues --- 0.38034 0.38352 0.39503 0.39905 0.40859 Eigenvalues --- 0.41719 0.42808 0.43682 0.44498 0.45047 Eigenvalues --- 0.45600 0.45983 0.46680 0.47514 0.48145 Eigenvalues --- 0.48578 0.49211 0.49518 0.50825 0.51859 Eigenvalues --- 0.52303 0.53319 0.55559 0.56754 0.59847 Eigenvalues --- 0.62598 0.67327 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.83073766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49052191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 -0.00000 -0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 -0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 -0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 0.00000 0.00000 -0.00000 -0.00000 1.17169 D6 -0.94569 -0.00000 0.00000 -0.00000 -0.00000 -0.94569 D7 -3.04305 -0.00000 0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06965 0.00000 0.00000 0.00000 0.00000 3.06966 D10 -0.01215 -0.00000 0.00000 -0.00000 -0.00000 -0.01215 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-0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.576955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989587 7.932660 6.655192 2 9 0 -2.048455 10.786323 2.831782 3 9 0 2.369586 9.510059 -0.033304 4 8 0 1.063261 8.401867 4.432473 5 7 0 1.116158 11.122835 5.115050 6 7 0 2.082060 10.826797 6.007283 7 7 0 2.796596 12.409262 4.554800 8 7 0 -0.504008 7.371631 6.474173 9 7 0 3.790334 4.335392 11.992558 10 6 0 3.063909 11.625424 5.630485 11 6 0 1.562596 12.059148 4.254259 12 6 0 -0.124546 10.393507 5.118204 13 6 0 -0.076255 9.167880 4.167954 14 6 0 -1.366545 8.305738 4.350767 15 6 0 -1.345547 7.084254 3.427066 16 6 0 -1.491308 7.859259 5.778580 17 6 0 -2.204452 7.262028 8.025261 18 6 0 -0.879869 7.033829 7.754591 19 6 0 3.001854 4.797992 11.275756 20 6 0 0.115778 6.469315 8.673839 21 6 0 -0.119565 6.404960 10.053564 22 6 0 0.820878 5.856414 10.908800 23 6 0 2.028329 5.364745 10.395354 24 6 0 2.278109 5.434441 9.019403 25 6 0 1.328996 5.981832 8.171420 26 6 0 0.036606 9.654008 2.730894 27 6 0 1.163762 9.344266 1.971468 28 6 0 1.277957 9.821952 0.674979 29 6 0 0.301312 10.612541 0.089007 30 6 0 -0.827806 10.929819 0.836436 31 6 0 -0.939403 10.449645 2.130137 32 1 0 4.007942 11.647176 6.157359 33 1 0 0.960229 12.445483 3.443393 34 1 0 0.944308 8.018630 5.319623 35 1 0 -2.230677 8.930541 4.106712 36 1 0 -2.751812 7.052565 8.932897 37 1 0 -1.038884 6.806137 10.468497 38 1 0 0.634308 5.812735 11.976570 39 1 0 3.215034 5.056880 8.623785 40 1 0 1.516977 6.032240 7.104694 41 1 0 1.949472 8.739797 2.406814 42 1 0 0.429796 10.968726 -0.926754 43 1 0 -1.624430 11.544370 0.431898 44 1 0 -0.941872 11.060916 4.837144 45 1 0 -0.279914 10.058419 6.145529 46 1 0 -0.449790 6.490515 3.621306 47 1 0 -2.227585 6.459938 3.592033 48 1 0 -1.333193 7.398121 2.380235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862879 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422767 3.916801 5.538743 2.805776 0.000000 6 N 5.875153 5.210240 6.189116 3.065659 1.347844 7 N 7.611276 5.392332 5.444118 4.367909 2.189211 8 N 2.554530 5.226132 7.428168 2.772411 4.306239 9 N 9.348536 12.634309 13.168790 9.007110 10.026002 10 C 7.164590 5.888386 6.085668 3.978586 2.076536 11 C 6.596572 4.084508 5.052948 3.695511 1.347943 12 C 4.077568 3.013877 5.791305 2.418210 1.439193 13 C 4.024876 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720679 3.814939 5.626802 2.923919 5.021894 16 C 1.737434 4.190673 7.170051 2.938068 4.229667 17 C 1.715597 6.278313 9.534984 4.988517 5.865289 18 C 2.543125 6.299274 8.794429 4.084574 5.260349 19 C 8.189818 11.518092 12.267770 7.973493 9.028499 20 C 3.982412 7.579584 9.494215 4.756225 5.943147 21 C 4.703172 8.664358 10.843542 6.081396 6.940769 22 C 6.076482 9.888140 11.639470 6.962823 7.835173 23 C 6.764797 10.159788 11.227510 6.761022 7.865702 24 C 6.291201 9.254645 9.928269 5.596553 6.996566 25 C 4.975423 7.937383 8.991591 4.461716 5.984698 26 C 5.246046 2.374825 3.619987 2.348882 3.001182 27 C 6.417181 3.624639 2.345338 2.637188 3.612158 28 C 7.585796 4.080052 1.338132 4.022623 4.629547 29 C 7.818348 3.615856 2.346953 4.932884 5.117176 30 C 6.893053 2.343497 3.604925 4.785202 4.703487 31 C 5.569075 1.354863 4.063583 3.674889 3.686221 32 H 7.937940 6.962793 6.750985 4.709396 3.118294 33 H 6.803107 3.489851 4.763446 4.164099 2.137322 34 H 4.155317 4.775574 5.736689 0.973682 3.115682 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187438 10.614177 6.052208 6.790011 37 H 4.428950 8.670671 11.367352 6.587789 7.206767 38 H 6.778183 10.749928 12.685364 7.987553 8.689638 39 H 7.116375 9.699388 9.771937 5.778076 7.315211 40 H 4.911493 7.319247 7.985811 3.600244 5.480283 41 H 6.564639 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323763 2.552230 4.506329 5.753574 5.442466 44 H 4.157454 2.306817 6.090334 3.354826 2.077632 45 H 3.481514 3.826030 6.745259 2.735478 2.035653 46 H 4.211273 4.651134 5.515678 2.569160 5.112911 47 H 3.483174 4.396326 6.601537 3.912429 5.936566 48 H 4.615693 3.492192 4.898574 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340958 6.321053 0.000000 9 N 8.993334 11.022483 7.623167 0.000000 10 C 1.320533 1.357555 5.615746 9.703001 0.000000 11 C 2.204910 1.317445 5.583162 11.157979 2.082320 12 C 2.418122 3.593573 3.333823 9.964124 3.456342 13 C 3.285340 4.348503 2.954342 9.976366 4.247252 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693209 6.839944 3.174214 10.358627 6.702281 16 C 4.650543 6.370736 1.302456 8.884081 5.912354 17 C 5.929081 7.971737 2.304212 7.761578 7.247745 18 C 5.119835 7.256055 1.376535 6.859498 6.414667 19 C 8.059115 10.156024 6.478417 1.161681 8.859276 20 C 5.473979 7.709491 2.456998 5.391649 6.673751 21 C 6.385311 8.648239 3.727504 4.830126 7.546614 22 C 7.093671 9.338983 4.870023 3.507948 8.134696 23 C 7.006574 9.183002 5.080943 2.591387 7.935522 24 C 6.179710 8.297568 4.239230 3.512034 7.101445 25 C 5.359504 7.519684 2.858687 4.834257 6.427784 26 C 4.036588 4.305300 4.417426 11.320626 4.632351 27 C 4.396472 4.328274 5.191060 11.506951 4.711968 28 C 5.485413 4.904432 6.542945 12.825832 5.567690 29 C 6.184089 5.421988 7.205720 13.902172 6.274221 30 C 5.934272 5.399192 6.674551 13.757643 6.213873 31 C 4.929883 4.865880 5.341760 12.530836 5.446228 32 H 2.098706 2.148565 6.224015 9.357301 1.081327 33 H 3.232983 2.146807 6.088809 12.119046 3.143459 34 H 3.106953 4.826342 1.961941 8.135979 4.195034 35 H 5.080124 6.129907 3.319106 10.934100 6.133264 36 H 6.794879 8.868301 3.346603 7.716490 8.101826 37 H 6.768193 9.004318 4.069459 5.634597 7.966480 38 H 7.929010 10.162299 5.831148 3.484723 8.942210 39 H 6.435966 8.413634 4.879567 3.492871 7.220004 40 H 4.950900 6.986115 2.505175 5.651430 5.987487 41 H 4.163715 4.335486 4.943163 10.708596 4.467759 42 H 7.129586 6.142013 8.281595 14.906474 7.096985 43 H 6.733342 6.106704 7.428068 14.660760 7.000886 44 H 3.250877 3.984206 4.059854 10.900752 4.122419 45 H 2.487657 4.185904 2.716074 9.138254 3.728528 46 H 5.559361 6.814837 2.986329 9.628139 6.538362 47 H 6.593629 7.846259 3.479747 10.549780 7.670557 48 H 6.047747 6.848023 4.177150 11.314927 6.911492 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171016 4.752173 4.800033 3.910668 4.681102 18 C 6.593314 4.336874 4.250169 3.666145 4.352800 19 C 10.202808 8.888173 8.893342 8.907450 9.258986 20 C 7.271328 5.300904 5.255677 4.925310 5.481081 21 C 8.272331 6.345574 6.502001 6.139202 6.773104 22 C 9.127266 7.416876 7.563707 7.334290 7.885260 23 C 9.096428 7.600765 7.594315 7.530713 7.930749 24 C 8.191783 6.751625 6.558823 6.582097 6.864910 25 C 7.234121 5.558578 5.305975 5.221481 5.556744 26 C 3.230168 2.504412 1.521249 2.531927 2.999772 27 C 3.569424 3.558453 2.528498 3.625197 3.677370 28 C 4.230521 4.694245 3.802969 4.775324 4.685269 29 C 4.586156 5.051946 4.343663 5.125006 5.128703 30 C 4.320985 4.372156 3.842951 4.418888 4.665597 31 C 3.655461 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175453 6.581345 7.545502 33 H 1.081481 2.862226 3.513113 4.834738 5.836064 34 H 4.224106 2.612098 1.920590 2.522132 3.114203 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097509 5.711068 5.859851 4.948265 5.682672 37 H 8.542751 6.506218 6.797157 6.307360 7.053591 38 H 9.975645 8.282301 8.528563 8.268697 8.867389 39 H 8.417545 7.205655 6.898357 7.057239 7.205208 40 H 6.667135 5.065707 4.582037 4.589946 4.777627 41 H 3.818484 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097516 5.427263 6.178234 6.098911 43 H 5.003256 5.053277 4.690700 5.090460 5.379726 44 H 2.758366 1.091995 2.186480 2.829826 4.238527 45 H 3.312803 1.091704 2.178380 2.733831 4.167885 46 H 5.954831 4.192832 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731675 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265879 6.742933 27 C 4.873268 7.233877 6.554315 10.517460 7.367862 28 C 6.129252 8.526842 7.908903 11.857002 8.750578 29 C 6.570030 8.971562 8.541870 12.893614 9.534154 30 C 5.856054 8.187005 7.939919 12.698229 9.067047 31 C 4.508418 6.820098 6.580716 11.450635 7.731525 32 H 6.688314 7.830225 6.908315 8.609386 6.949235 33 H 5.700577 7.607688 7.159496 11.135451 7.986567 34 H 2.483598 4.219906 3.197893 7.076830 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827948 2.745140 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407051 39 H 6.172371 5.881474 4.629477 2.673093 3.406299 40 H 3.761163 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762350 6.913258 42 H 7.636814 10.040789 9.621039 13.913832 10.607295 43 H 6.494981 8.736936 8.632566 13.583276 9.834333 44 H 3.382128 5.117592 4.973205 9.809838 6.076319 45 H 2.537406 3.880341 3.478099 8.047442 4.408015 46 H 2.758995 4.803008 4.190967 8.565576 5.084134 47 H 2.698369 4.505263 4.412775 9.441859 5.596088 48 H 3.433132 5.713486 5.405729 10.231501 6.524695 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050688 9.006036 7.897748 6.689879 27 C 8.695212 9.599926 9.356597 8.136454 7.054974 28 C 10.079026 10.984786 10.719862 9.480505 8.422931 29 C 10.824661 11.830411 11.693706 10.510586 9.371500 30 C 10.292298 11.397812 11.423680 10.334739 9.106940 31 C 8.933773 10.062867 10.147781 9.108603 7.848827 32 H 7.726420 8.140424 7.832523 7.055615 6.582501 33 H 9.019325 9.958291 9.980353 9.054468 8.016796 34 H 5.113311 5.994107 5.829344 4.705893 3.525518 35 H 6.797088 8.064159 8.390534 7.529037 6.155324 36 H 2.933259 4.254303 5.276104 5.284497 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258642 9.048281 8.672599 7.399981 6.420440 42 H 11.903661 12.898412 12.733815 11.531289 10.414147 43 H 11.011568 12.169547 12.280101 11.238607 9.978215 44 H 7.040253 8.188965 8.494832 7.714713 6.486242 45 H 5.352216 6.446499 6.739405 6.015297 4.828187 46 H 6.441298 7.424571 7.300422 6.139721 4.911861 47 H 6.796922 7.949368 8.099224 7.128062 5.817959 48 H 7.831937 8.930471 8.926174 7.808719 6.529238 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611141 5.560076 6.390677 7.185714 7.225738 33 H 3.025404 3.438828 3.827268 3.878885 3.505785 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280634 8.309339 9.596966 10.010464 9.180827 37 H 8.314900 9.137464 10.505994 11.136367 10.479786 38 H 10.029714 10.623280 12.008916 12.824320 12.346048 39 H 8.121709 8.175739 9.467930 10.592336 10.558351 40 H 5.868460 6.119173 7.467281 8.466219 8.293090 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670069 4.771208 5.480182 5.254124 47 H 4.008766 4.737807 5.665790 5.992548 5.434385 48 H 2.662392 3.192077 3.949805 4.272450 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490673 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822241 4.808068 0.000000 35 H 2.807475 7.106732 4.793401 3.518986 0.000000 36 H 7.816811 8.631822 8.543856 5.258358 5.204848 37 H 9.100182 8.215354 9.227717 5.649256 6.812179 38 H 10.996806 8.904231 10.812709 7.019759 8.936639 39 H 9.407907 7.081240 9.301185 4.984540 8.066286 40 H 7.091790 6.215293 7.405726 2.731332 5.606510 41 H 3.368342 5.172693 3.973060 3.164632 4.516601 42 H 3.389504 7.965431 4.643313 6.927122 6.047156 43 H 2.133472 8.032129 4.069591 6.551268 4.550154 44 H 2.775166 5.156291 2.734512 3.611920 2.594812 45 H 4.087953 4.572745 3.812816 2.518249 3.038809 46 H 4.258875 7.272834 6.122210 2.676365 3.059560 47 H 4.440081 8.507065 6.783141 3.933827 2.523645 48 H 3.086975 7.800568 5.644993 3.769886 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812494 10.093442 7.335956 5.439484 42 H 11.075725 12.220308 13.896829 11.572392 9.489732 43 H 9.680615 11.114273 13.085603 11.515856 9.207509 44 H 6.009822 7.058662 8.999953 8.225993 6.039479 45 H 4.786947 5.462731 7.270672 6.585727 4.512087 46 H 5.816203 6.879730 8.452520 6.364828 4.026435 47 H 5.399153 6.987033 8.883117 7.543819 5.152034 48 H 6.713365 8.115235 9.923414 8.071536 5.684154 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925580 4.483950 0.000000 45 H 4.548287 7.165859 6.054862 1.776249 0.000000 46 H 3.505812 6.443050 6.090448 4.754890 4.373843 47 H 4.904111 6.914498 6.016785 4.936837 4.823156 48 H 3.546363 5.176247 4.590449 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085136592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710982777 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000083 -0.000000804 -0.000000644 2 9 -0.000000038 -0.000000340 -0.000000256 3 9 0.000000766 0.000000845 0.000000427 4 8 0.000000254 0.000000223 0.000000099 5 7 -0.000000583 0.000000228 0.000000287 6 7 -0.000000557 0.000000322 0.000000518 7 7 -0.000000727 0.000000560 0.000000754 8 7 0.000000054 -0.000000262 -0.000000215 9 7 -0.000000240 0.000000328 0.000000298 10 6 -0.000000713 0.000000666 0.000000663 11 6 -0.000000495 0.000000417 0.000000464 12 6 -0.000000402 -0.000000119 0.000000017 13 6 0.000000060 -0.000000000 0.000000022 14 6 0.000000241 -0.000000296 -0.000000310 15 6 0.000000653 -0.000000213 -0.000000411 16 6 0.000000106 -0.000000430 -0.000000392 17 6 -0.000000204 -0.000000783 -0.000000485 18 6 -0.000000014 -0.000000427 -0.000000373 19 6 -0.000000045 0.000000096 0.000000325 20 6 -0.000000162 -0.000000274 -0.000000160 21 6 -0.000000349 -0.000000423 -0.000000274 22 6 -0.000000458 -0.000000245 -0.000000080 23 6 -0.000000218 0.000000030 0.000000064 24 6 0.000000097 0.000000171 0.000000041 25 6 0.000000038 0.000000058 -0.000000022 26 6 0.000000192 0.000000109 0.000000045 27 6 0.000000477 0.000000429 0.000000192 28 6 0.000000547 0.000000568 0.000000232 29 6 0.000000465 0.000000404 0.000000145 30 6 0.000000285 0.000000085 -0.000000048 31 6 0.000000106 -0.000000022 -0.000000126 32 1 -0.000000867 0.000000765 0.000000856 33 1 -0.000000527 0.000000274 0.000000409 34 1 0.000000136 0.000000138 0.000000080 35 1 0.000000157 -0.000000477 -0.000000430 36 1 -0.000000286 -0.000000931 -0.000000669 37 1 -0.000000487 -0.000000667 -0.000000355 38 1 -0.000000531 -0.000000405 -0.000000102 39 1 0.000000262 0.000000398 0.000000258 40 1 0.000000284 0.000000140 0.000000003 41 1 0.000000508 0.000000570 0.000000313 42 1 0.000000584 0.000000467 0.000000213 43 1 0.000000235 -0.000000100 -0.000000115 44 1 -0.000000455 -0.000000221 -0.000000039 45 1 -0.000000475 -0.000000209 0.000000034 46 1 0.000000812 -0.000000058 -0.000000272 47 1 0.000000802 -0.000000438 -0.000000602 48 1 0.000000794 -0.000000150 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000931 RMS 0.000000407 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 0.000000022 Search for a local minimum. Step number 269 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 172 173 174 176 177 178 179 180 181 182 184 185 186 187 188 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 220 222 224 225 226 229 231 234 236 238 240 242 243 244 246 247 249 251 253 256 257 259 260 261 262 263 264 266 268 269 DE= 4.32D-11 DEPred=-2.58D-12 R=-1.68D+01 Trust test=-1.68D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00014 0.00212 0.00249 0.00300 0.00433 Eigenvalues --- 0.00615 0.00731 0.01006 0.01077 0.01268 Eigenvalues --- 0.01409 0.01586 0.01719 0.01809 0.01889 Eigenvalues --- 0.01946 0.02021 0.02034 0.02075 0.02126 Eigenvalues --- 0.02151 0.02151 0.02193 0.02206 0.02257 Eigenvalues --- 0.02300 0.02359 0.02417 0.02563 0.02714 Eigenvalues --- 0.02854 0.03224 0.03502 0.03939 0.04128 Eigenvalues --- 0.04386 0.04757 0.05029 0.05070 0.05299 Eigenvalues --- 0.05392 0.05444 0.05490 0.06037 0.06239 Eigenvalues --- 0.06884 0.07745 0.07959 0.08499 0.09957 Eigenvalues --- 0.10424 0.11949 0.12444 0.12884 0.13352 Eigenvalues --- 0.13606 0.13984 0.14365 0.14459 0.14922 Eigenvalues --- 0.15220 0.15272 0.15547 0.16017 0.16071 Eigenvalues --- 0.16279 0.16764 0.17709 0.17933 0.18167 Eigenvalues --- 0.19319 0.19672 0.20797 0.21166 0.21344 Eigenvalues --- 0.21832 0.21858 0.22449 0.22845 0.23156 Eigenvalues --- 0.23754 0.24724 0.25231 0.25649 0.26347 Eigenvalues --- 0.26685 0.27135 0.27733 0.28322 0.28966 Eigenvalues --- 0.29859 0.30575 0.31823 0.32331 0.33016 Eigenvalues --- 0.33731 0.33857 0.34128 0.34526 0.34737 Eigenvalues --- 0.34780 0.35130 0.35324 0.35433 0.35670 Eigenvalues --- 0.35748 0.36011 0.36459 0.36662 0.37148 Eigenvalues --- 0.37473 0.37975 0.38388 0.39242 0.41040 Eigenvalues --- 0.41574 0.41879 0.42584 0.43445 0.43985 Eigenvalues --- 0.45368 0.46113 0.46351 0.46656 0.47568 Eigenvalues --- 0.48419 0.49074 0.50162 0.50576 0.51309 Eigenvalues --- 0.51828 0.53687 0.55129 0.55382 0.57518 Eigenvalues --- 0.62301 0.67539 1.23198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.79316766D-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= 1.41790442D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04167 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91553 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91236 A17 1.85490 0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 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 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.481790D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989593 7.932641 6.655182 2 9 0 -2.048452 10.786328 2.831794 3 9 0 2.369578 9.510072 -0.033311 4 8 0 1.063261 8.401858 4.432463 5 7 0 1.116167 11.122825 5.115051 6 7 0 2.082078 10.826776 6.007271 7 7 0 2.796606 12.409250 4.554796 8 7 0 -0.504012 7.371627 6.474172 9 7 0 3.790341 4.335441 11.992579 10 6 0 3.063926 11.625402 5.630471 11 6 0 1.562601 12.059143 4.254264 12 6 0 -0.124538 10.393498 5.118209 13 6 0 -0.076253 9.167876 4.167952 14 6 0 -1.366545 8.305735 4.350763 15 6 0 -1.345550 7.084252 3.427061 16 6 0 -1.491309 7.859253 5.778575 17 6 0 -2.204460 7.262009 8.025251 18 6 0 -0.879875 7.033820 7.754587 19 6 0 3.001859 4.798022 11.275769 20 6 0 0.115772 6.469311 8.673839 21 6 0 -0.119574 6.404956 10.053563 22 6 0 0.820872 5.856420 10.908804 23 6 0 2.028328 5.364759 10.395361 24 6 0 2.278109 5.434451 9.019410 25 6 0 1.328993 5.981833 8.171424 26 6 0 0.036605 9.654010 2.730893 27 6 0 1.163758 9.344270 1.971464 28 6 0 1.277950 9.821963 0.674976 29 6 0 0.301305 10.612557 0.089011 30 6 0 -0.827810 10.929833 0.836445 31 6 0 -0.939405 10.449650 2.130143 32 1 0 4.007965 11.647146 6.157337 33 1 0 0.960228 12.445490 3.443410 34 1 0 0.944315 8.018632 5.319619 35 1 0 -2.230677 8.930541 4.106708 36 1 0 -2.751824 7.052540 8.932884 37 1 0 -1.038895 6.806127 10.468494 38 1 0 0.634301 5.812744 11.976573 39 1 0 3.215038 5.056895 8.623795 40 1 0 1.516976 6.032236 7.104698 41 1 0 1.949469 8.739798 2.406804 42 1 0 0.429788 10.968748 -0.926749 43 1 0 -1.624433 11.544389 0.431912 44 1 0 -0.941866 11.060908 4.837157 45 1 0 -0.279898 10.058406 6.145533 46 1 0 -0.449796 6.490509 3.621302 47 1 0 -2.227591 6.459939 3.592025 48 1 0 -1.333193 7.398120 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862877 0.000000 3 F 8.714640 5.418178 0.000000 4 O 4.646103 4.234453 4.783068 0.000000 5 N 5.422780 3.916798 5.538740 2.805778 0.000000 6 N 5.875172 5.210236 6.189103 3.065654 1.347844 7 N 7.611290 5.392327 5.444108 4.367910 2.189212 8 N 2.554529 5.226126 7.428176 2.772417 4.306236 9 N 9.348539 12.634296 13.168804 9.007113 10.025976 10 C 7.164608 5.888383 6.085653 3.978583 2.076537 11 C 6.596582 4.084505 5.052948 3.695515 1.347942 12 C 4.077578 3.013877 5.791305 2.418211 1.439193 13 C 4.024882 2.879978 4.873376 1.398299 2.478041 14 C 2.843207 2.987575 5.884654 2.433079 3.831970 15 C 3.720673 3.814942 5.626807 2.923916 5.021895 16 C 1.737435 4.190668 7.170054 2.938072 4.229669 17 C 1.715597 6.278309 9.534990 4.988526 5.865299 18 C 2.543124 6.299268 8.794437 4.084583 5.260351 19 C 8.189820 11.518079 12.267782 7.973496 9.028478 20 C 3.982412 7.579577 9.494226 4.756233 5.943144 21 C 4.703172 8.664348 10.843553 6.081404 6.940766 22 C 6.076482 9.888129 11.639482 6.962830 7.835163 23 C 6.764798 10.159778 11.227523 6.761027 7.865687 24 C 6.291201 9.254637 9.928283 5.596556 6.996551 25 C 4.975423 7.937377 8.991605 4.461722 5.984689 26 C 5.246048 2.374824 3.619988 2.348882 3.001180 27 C 6.417183 3.624638 2.345339 2.637187 3.612155 28 C 7.585797 4.080051 1.338133 4.022623 4.629544 29 C 7.818348 3.615857 2.346953 4.932884 5.117173 30 C 6.893051 2.343497 3.604926 4.785201 4.703484 31 C 5.569073 1.354862 4.063584 3.674888 3.686220 32 H 7.937960 6.962789 6.750965 4.709391 3.118295 33 H 6.803115 3.489849 4.763458 4.164109 2.137322 34 H 4.155328 4.775570 5.736691 0.973682 3.115670 35 H 2.840154 2.258885 6.215944 3.351962 4.126043 36 H 2.453373 7.187433 10.614182 6.052216 6.790024 37 H 4.428951 8.670663 11.367362 6.587799 7.206770 38 H 6.778184 10.749916 12.685375 7.987561 8.689628 39 H 7.116376 9.699382 9.771953 5.778078 7.315193 40 H 4.911494 7.319247 7.985828 3.600251 5.480278 41 H 6.564644 4.511349 2.593063 2.236707 3.702406 42 H 8.854139 4.505729 2.586262 5.975898 6.082615 43 H 7.323760 2.552231 4.506330 5.753573 5.442462 44 H 4.157457 2.306817 6.090338 3.354826 2.077633 45 H 3.481532 3.826032 6.745259 2.735478 2.035652 46 H 4.211264 4.651138 5.515689 2.569159 5.112912 47 H 3.483163 4.396326 6.601540 3.912427 5.936567 48 H 4.615689 3.492200 4.898575 3.310912 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263726 0.000000 8 N 4.340957 6.321053 0.000000 9 N 8.993304 11.022455 7.623170 0.000000 10 C 1.320533 1.357555 5.615746 9.702970 0.000000 11 C 2.204908 1.317446 5.583161 11.157954 2.082320 12 C 2.418122 3.593573 3.333817 9.964100 3.456342 13 C 3.285336 4.348502 2.954342 9.976361 4.247249 14 C 4.581775 5.849127 2.474951 10.037632 5.682158 15 C 5.693206 6.839944 3.174217 10.358640 6.702278 16 C 4.650547 6.370740 1.302455 8.884083 5.912359 17 C 5.929099 7.971750 2.304211 7.761581 7.247762 18 C 5.119843 7.256061 1.376536 6.859501 6.414675 19 C 8.059090 10.156002 6.478418 1.161681 8.859252 20 C 5.473979 7.709491 2.456999 5.391651 6.673753 21 C 6.385314 8.648241 3.727504 4.830126 7.546619 22 C 7.093666 9.338978 4.870024 3.507948 8.134693 23 C 7.006558 9.182990 5.080944 2.591388 7.935508 24 C 6.179690 8.297555 4.239232 3.512037 7.101428 25 C 5.359493 7.519678 2.858689 4.834260 6.427775 26 C 4.036581 4.305296 4.417428 11.320624 4.632344 27 C 4.396461 4.328267 5.191064 11.506957 4.711957 28 C 5.485402 4.904424 6.542950 12.825840 5.567678 29 C 6.184080 5.421980 7.205723 13.902176 6.274211 30 C 5.934265 5.399185 6.674551 13.757640 6.213865 31 C 4.929878 4.865876 5.341758 12.530830 5.446224 32 H 2.098706 2.148565 6.224016 9.357267 1.081328 33 H 3.232981 2.146807 6.088809 12.119024 3.143458 34 H 3.106934 4.826330 1.961952 8.135980 4.195018 35 H 5.080128 6.129908 3.319106 10.934101 6.133266 36 H 6.794900 8.868318 3.346601 7.716495 8.101848 37 H 6.768205 9.004325 4.069460 5.634594 7.966493 38 H 7.929007 10.162294 5.831149 3.484720 8.942208 39 H 6.435940 8.413618 4.879569 3.492875 7.219980 40 H 4.950889 6.986112 2.505180 5.651432 5.987479 41 H 4.163702 4.335480 4.943170 10.708606 4.467746 42 H 7.129575 6.142004 8.281599 14.906479 7.096972 43 H 6.733336 6.106697 7.428067 14.660755 7.000878 44 H 3.250880 3.984209 4.059843 10.900723 4.122423 45 H 2.487657 4.185904 2.716065 9.138223 3.728529 46 H 5.559355 6.814838 2.986331 9.628154 6.538358 47 H 6.593626 7.846258 3.479751 10.549801 7.670555 48 H 6.047741 6.848021 4.177152 11.314939 6.911486 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547608 1.562550 0.000000 15 C 5.821610 3.911772 2.549808 1.531564 0.000000 16 C 5.411929 2.954073 2.511770 1.501186 2.480220 17 C 7.171024 4.752178 4.800037 3.910668 4.681098 18 C 6.593316 4.336872 4.250172 3.666147 4.352801 19 C 10.202787 8.888152 8.893338 8.907452 9.258996 20 C 7.271326 5.300896 5.255678 4.925312 5.481085 21 C 8.272328 6.345565 6.502001 6.139203 6.773107 22 C 9.127257 7.416863 7.563707 7.334291 7.885266 23 C 9.096415 7.600749 7.594313 7.530715 7.930758 24 C 8.191771 6.751609 6.558821 6.582100 6.864919 25 C 7.234114 5.558566 5.305976 5.221484 5.556751 26 C 3.230168 2.504413 1.521249 2.531927 2.999776 27 C 3.569424 3.558454 2.528498 3.625197 3.677373 28 C 4.230521 4.694246 3.802969 4.775323 4.685273 29 C 4.586155 5.051947 4.343663 5.125006 5.128708 30 C 4.320983 4.372156 3.842950 4.418886 4.665601 31 C 3.655461 3.097693 2.557467 3.116083 3.629443 32 H 3.125897 4.441734 5.175448 6.581344 7.545497 33 H 1.081481 2.862227 3.513119 4.834742 5.836073 34 H 4.224097 2.612087 1.920588 2.522139 3.114212 35 H 4.919236 2.756665 2.168323 1.093923 2.157348 36 H 8.097519 5.711075 5.859855 4.948264 5.682666 37 H 8.542752 6.506214 6.797159 6.307361 7.053593 38 H 9.975635 8.282288 8.528562 8.268698 8.867395 39 H 8.417531 7.205639 6.898355 7.057242 7.205219 40 H 6.667134 5.065700 4.582041 4.589951 4.777636 41 H 3.818485 3.793144 2.718168 3.868247 3.826082 42 H 5.414344 6.097517 5.427263 6.178235 6.098917 43 H 5.003252 5.053278 4.690700 5.090459 5.379731 44 H 2.758367 1.091994 2.186479 2.829825 4.238528 45 H 3.312801 1.091704 2.178381 2.733836 4.167889 46 H 5.954835 4.192832 2.758016 2.160460 1.092078 47 H 6.793761 4.714334 3.506118 2.173487 1.093149 48 H 5.798514 4.234343 2.812096 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227064 1.371078 0.000000 19 C 7.731677 6.613838 5.697839 0.000000 20 C 3.591267 2.536240 1.467994 4.229982 0.000000 21 C 4.719338 3.032382 2.501762 3.717441 1.401130 22 C 5.973003 4.409443 3.771988 2.451851 2.422368 23 C 6.318628 5.208981 4.268149 1.429710 2.800276 24 C 5.530930 4.941836 3.759072 2.453571 2.421995 25 C 4.147835 3.761052 2.481840 3.719791 1.400701 26 C 3.852796 6.226899 5.739584 10.265877 6.742935 27 C 4.873269 7.233882 6.554321 10.517465 7.367869 28 C 6.129254 8.526845 7.908909 11.857008 8.750585 29 C 6.570030 8.971563 8.541874 12.893617 9.534159 30 C 5.856052 8.187004 7.939919 12.698226 9.067047 31 C 4.508416 6.820097 6.580715 11.450630 7.731523 32 H 6.688319 7.830246 6.908325 8.609360 6.949239 33 H 5.700579 7.607693 7.159497 11.135433 7.986565 34 H 2.483608 4.219918 3.197905 7.076831 3.786512 35 H 2.118835 4.259069 4.327729 9.790433 5.694046 36 H 3.491324 1.080408 2.211996 6.608845 2.937748 37 H 4.827949 2.745142 2.728080 4.583871 2.160437 38 H 6.864517 5.076601 4.648540 2.669479 3.407052 39 H 6.172373 5.881475 4.629478 2.673093 3.406300 40 H 3.761167 4.026022 2.677765 4.596302 2.148631 41 H 4.897260 7.141844 6.286042 9.762359 6.913269 42 H 7.636815 10.040791 9.621043 13.913836 10.607301 43 H 6.494979 8.736933 8.632564 13.583271 9.834332 44 H 3.382122 5.117589 4.973196 9.809812 6.076305 45 H 2.537410 3.880350 3.478095 8.047415 4.408003 46 H 2.758992 4.803002 4.190967 8.565588 5.084137 47 H 2.698368 4.505257 4.412777 9.441876 5.596094 48 H 3.433131 5.713483 5.405730 10.231509 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412432 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050689 9.006037 7.897750 6.689882 27 C 8.695218 9.599932 9.356604 8.136461 7.054983 28 C 10.079032 10.984793 10.719870 9.480514 8.422941 29 C 10.824663 11.830414 11.693710 10.510593 9.371507 30 C 10.292296 11.397810 11.423680 10.334741 9.106943 31 C 8.933770 10.062863 10.147778 9.108601 7.848828 32 H 7.726429 8.140424 7.832509 7.055596 6.582492 33 H 9.019320 9.958281 9.980342 9.054460 8.016793 34 H 5.113319 5.994112 5.829347 4.705895 3.525524 35 H 6.797088 8.064160 8.390535 7.529039 6.155326 36 H 2.933262 4.254306 5.276106 5.284498 4.287109 37 H 1.085476 2.134139 3.389801 3.870899 3.400425 38 H 2.148723 1.084827 2.155048 3.404413 3.871737 39 H 3.870548 3.404782 2.154416 1.084849 2.148794 40 H 3.393084 3.871265 3.396391 2.145412 1.084335 41 H 8.258652 9.048292 8.672609 7.399992 6.420452 42 H 11.903665 12.898416 12.733821 11.531297 10.414156 43 H 11.011563 12.169542 12.280098 11.238607 9.978216 44 H 7.040237 8.188945 8.494810 7.714693 6.486227 45 H 5.352204 6.446481 6.739382 6.015274 4.828168 46 H 6.441300 7.424577 7.300431 6.139731 4.911868 47 H 6.796927 7.949378 8.099237 7.128075 5.817969 48 H 7.831939 8.930475 8.926181 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822840 2.428170 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395184 2.381248 2.725466 2.394185 1.384443 32 H 5.611132 5.560061 6.390662 7.185700 7.225728 33 H 3.025412 3.438839 3.827279 3.878894 3.505790 34 H 3.193728 3.607715 4.993598 5.873770 5.631551 35 H 2.748971 4.031455 4.988174 5.038056 4.081645 36 H 7.280636 8.309342 9.596969 10.010465 9.180825 37 H 8.314902 9.137471 10.506000 11.136370 10.479784 38 H 10.029714 10.623286 12.008922 12.824322 12.346045 39 H 8.121711 8.175747 9.467941 10.592345 10.558354 40 H 5.868468 6.119185 7.467294 8.466231 8.293098 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906594 3.402540 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715348 3.948759 4.877122 4.928629 4.004483 45 H 3.453039 4.474035 5.692960 6.109530 5.407958 46 H 3.322221 3.670078 4.771218 5.480193 5.254133 47 H 4.008767 4.737808 5.665791 5.992550 5.434386 48 H 2.662396 3.192077 3.949807 4.272456 3.887375 31 32 33 34 35 31 C 0.000000 32 H 6.490667 0.000000 33 H 3.052319 4.158300 0.000000 34 H 4.430689 4.822224 4.808065 0.000000 35 H 2.807470 7.106735 4.793402 3.518992 0.000000 36 H 7.816809 8.631848 8.543861 5.258370 5.204849 37 H 9.100179 8.215372 9.227715 5.649266 6.812180 38 H 10.996801 8.904233 10.812698 7.019765 8.936640 39 H 9.407907 7.081212 9.301177 4.984541 8.066289 40 H 7.091795 6.215282 7.405730 2.731340 5.606516 41 H 3.368342 5.172676 3.973072 3.164633 4.516600 42 H 3.389505 7.965416 4.643320 6.927123 6.047152 43 H 2.133472 8.032120 4.069591 6.551267 4.550149 44 H 2.775170 5.156295 2.734513 3.611909 2.594813 45 H 4.087956 4.572746 3.812815 2.518236 3.038820 46 H 4.258881 7.272826 6.122222 2.676375 3.059560 47 H 4.440080 8.507061 6.783147 3.933838 2.523644 48 H 3.086981 7.800559 5.645004 3.769891 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313643 0.000000 38 H 4.718790 2.461849 0.000000 39 H 6.299332 4.955672 4.297981 0.000000 40 H 4.754570 4.294941 4.956053 2.478378 0.000000 41 H 8.218193 8.812505 10.093453 7.335967 5.439499 42 H 11.075725 12.220311 13.896831 11.572403 9.489745 43 H 9.680611 11.114268 13.085596 11.515859 9.207516 44 H 6.009820 7.058649 8.999933 8.225974 6.039469 45 H 4.786958 5.462727 7.270655 6.585702 4.512073 46 H 5.816194 6.879731 8.452525 6.364840 4.026444 47 H 5.399145 6.987036 8.883126 7.543835 5.152046 48 H 6.713360 8.115237 9.923419 8.071545 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953656 2.529258 0.000000 44 H 4.433281 5.925584 4.483953 0.000000 45 H 4.548285 7.165860 6.054865 1.776249 0.000000 46 H 3.505820 6.443063 6.090458 4.754890 4.373842 47 H 4.904114 6.914502 6.016788 4.936836 4.823160 48 H 3.546361 5.176253 4.590458 4.427826 4.729065 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5083929693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4709775910 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000017 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000342 -0.000000643 -0.000000884 2 9 -0.000000510 -0.000000239 -0.000000133 3 9 0.000000220 0.000000923 0.000000806 4 8 -0.000000059 0.000000299 0.000000986 5 7 0.000000317 0.000000403 0.000000513 6 7 -0.000000652 -0.000000245 0.000001321 7 7 -0.000001259 0.000000817 0.000000555 8 7 0.000000799 -0.000000215 -0.000000002 9 7 -0.000000393 0.000000268 -0.000000101 10 6 -0.000001065 0.000000359 0.000000564 11 6 -0.000000432 0.000001063 -0.000000262 12 6 -0.000000280 -0.000000199 0.000000056 13 6 -0.000000138 -0.000000509 -0.000000165 14 6 0.000000316 -0.000000313 -0.000000381 15 6 0.000001060 0.000000196 -0.000000345 16 6 -0.000000338 -0.000000450 -0.000000048 17 6 -0.000000620 -0.000000530 -0.000000822 18 6 0.000000776 -0.000000652 -0.000000896 19 6 -0.000000554 0.000000468 0.000000510 20 6 -0.000000088 -0.000000326 -0.000000453 21 6 -0.000000143 -0.000000426 0.000000407 22 6 0.000000142 -0.000000536 -0.000000321 23 6 0.000000031 0.000000033 -0.000000260 24 6 -0.000000200 0.000000127 0.000000636 25 6 0.000000564 -0.000000372 -0.000000166 26 6 -0.000000083 -0.000000002 0.000000260 27 6 0.000000786 0.000000453 -0.000000234 28 6 0.000000868 0.000000658 -0.000000062 29 6 0.000000466 0.000000234 0.000000519 30 6 0.000000429 0.000000018 -0.000000210 31 6 0.000000571 0.000000391 -0.000000539 32 1 -0.000000926 0.000000693 0.000000873 33 1 -0.000000501 0.000000180 0.000000278 34 1 0.000000387 -0.000000089 -0.000000323 35 1 0.000000352 -0.000000637 -0.000000211 36 1 -0.000000546 -0.000001029 -0.000000046 37 1 -0.000000861 -0.000000479 -0.000000373 38 1 -0.000000647 -0.000000344 -0.000000308 39 1 0.000000008 0.000000583 0.000000251 40 1 0.000000197 0.000000388 -0.000000067 41 1 0.000000458 0.000000597 0.000000289 42 1 0.000000526 0.000000411 0.000000329 43 1 0.000000246 -0.000000201 -0.000000064 44 1 -0.000000411 0.000000021 -0.000000098 45 1 -0.000000596 -0.000000390 -0.000000095 46 1 0.000000799 -0.000000035 -0.000000300 47 1 0.000000502 -0.000000648 -0.000000514 48 1 0.000000824 -0.000000073 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001321 RMS 0.000000508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000878 RMS 0.000000212 Search for a local minimum. Step number 270 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 Trust test= 0.00D+00 RLast= 5.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00212 0.00278 0.00376 0.00404 0.00617 Eigenvalues --- 0.00672 0.00754 0.01036 0.01232 0.01483 Eigenvalues --- 0.01515 0.01563 0.01752 0.01841 0.01890 Eigenvalues --- 0.01976 0.02009 0.02063 0.02114 0.02127 Eigenvalues --- 0.02152 0.02175 0.02195 0.02210 0.02236 Eigenvalues --- 0.02318 0.02359 0.02521 0.02654 0.02721 Eigenvalues --- 0.02891 0.03368 0.03733 0.04112 0.04226 Eigenvalues --- 0.04525 0.04894 0.05010 0.05168 0.05399 Eigenvalues --- 0.05477 0.05779 0.05900 0.06311 0.06455 Eigenvalues --- 0.06914 0.07753 0.08188 0.08584 0.10145 Eigenvalues --- 0.11258 0.12518 0.12759 0.13441 0.13574 Eigenvalues --- 0.13819 0.14423 0.14498 0.14813 0.15187 Eigenvalues --- 0.15274 0.15339 0.15685 0.16027 0.16245 Eigenvalues --- 0.16839 0.17478 0.17960 0.18373 0.18635 Eigenvalues --- 0.19463 0.20412 0.20938 0.21253 0.21777 Eigenvalues --- 0.21851 0.22238 0.22485 0.22838 0.23145 Eigenvalues --- 0.23775 0.24793 0.25196 0.25753 0.26842 Eigenvalues --- 0.27167 0.27814 0.28227 0.28822 0.29480 Eigenvalues --- 0.30115 0.31763 0.32488 0.32827 0.33556 Eigenvalues --- 0.33663 0.34210 0.34374 0.34511 0.34849 Eigenvalues --- 0.35036 0.35194 0.35381 0.35520 0.35796 Eigenvalues --- 0.35980 0.36100 0.36385 0.36636 0.37166 Eigenvalues --- 0.37247 0.37986 0.38998 0.39787 0.41179 Eigenvalues --- 0.41712 0.41899 0.42911 0.44194 0.44743 Eigenvalues --- 0.45173 0.46098 0.46438 0.46776 0.47226 Eigenvalues --- 0.48338 0.48508 0.48988 0.49963 0.50613 Eigenvalues --- 0.50965 0.52375 0.53693 0.54241 0.55590 Eigenvalues --- 0.59010 0.63122 1.24174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.38926109D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12121361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64785 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91553 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 -0.00000 -0.00000 2.14417 A14 2.21156 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91236 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 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-3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.936607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989586 7.932664 6.655193 2 9 0 -2.048455 10.786322 2.831781 3 9 0 2.369588 9.510061 -0.033303 4 8 0 1.063261 8.401868 4.432473 5 7 0 1.116156 11.122836 5.115050 6 7 0 2.082059 10.826799 6.007282 7 7 0 2.796593 12.409265 4.554800 8 7 0 -0.504008 7.371629 6.474173 9 7 0 3.790333 4.335390 11.992558 10 6 0 3.063907 11.625427 5.630484 11 6 0 1.562593 12.059150 4.254258 12 6 0 -0.124547 10.393506 5.118204 13 6 0 -0.076254 9.167880 4.167954 14 6 0 -1.366544 8.305736 4.350767 15 6 0 -1.345545 7.084252 3.427067 16 6 0 -1.491307 7.859259 5.778580 17 6 0 -2.204451 7.262031 8.025262 18 6 0 -0.879868 7.033830 7.754591 19 6 0 3.001853 4.797990 11.275756 20 6 0 0.115777 6.469314 8.673839 21 6 0 -0.119564 6.404963 10.053564 22 6 0 0.820880 5.856416 10.908801 23 6 0 2.028328 5.364742 10.395354 24 6 0 2.278106 5.434435 9.019402 25 6 0 1.328993 5.981826 8.171419 26 6 0 0.036606 9.654007 2.730893 27 6 0 1.163763 9.344266 1.971469 28 6 0 1.277958 9.821954 0.674979 29 6 0 0.301313 10.612542 0.089007 30 6 0 -0.827806 10.929819 0.836436 31 6 0 -0.939403 10.449644 2.130136 32 1 0 4.007940 11.647179 6.157358 33 1 0 0.960226 12.445484 3.443393 34 1 0 0.944308 8.018630 5.319623 35 1 0 -2.230677 8.930539 4.106711 36 1 0 -2.751811 7.052571 8.932899 37 1 0 -1.038881 6.806143 10.468498 38 1 0 0.634311 5.812740 11.976571 39 1 0 3.215030 5.056871 8.623783 40 1 0 1.516973 6.032232 7.104693 41 1 0 1.949473 8.739798 2.406814 42 1 0 0.429797 10.968727 -0.926754 43 1 0 -1.624430 11.544370 0.431897 44 1 0 -0.941874 11.060915 4.837144 45 1 0 -0.279914 10.058418 6.145529 46 1 0 -0.449788 6.490514 3.621307 47 1 0 -2.227583 6.459935 3.592033 48 1 0 -1.333191 7.398119 2.380236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862877 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646096 4.234456 4.783068 0.000000 5 N 5.422763 3.916801 5.538743 2.805776 0.000000 6 N 5.875150 5.210239 6.189115 3.065658 1.347844 7 N 7.611272 5.392331 5.444117 4.367909 2.189211 8 N 2.554530 5.226133 7.428169 2.772411 4.306240 9 N 9.348537 12.634310 13.168791 9.007110 10.026004 10 C 7.164586 5.888385 6.085667 3.978586 2.076536 11 C 6.596567 4.084508 5.052947 3.695511 1.347943 12 C 4.077564 3.013877 5.791305 2.418210 1.439193 13 C 4.024875 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831969 15 C 3.720682 3.814940 5.626803 2.923918 5.021894 16 C 1.737434 4.190672 7.170052 2.938069 4.229666 17 C 1.715597 6.278312 9.534985 4.988517 5.865286 18 C 2.543125 6.299274 8.794429 4.084575 5.260348 19 C 8.189819 11.518093 12.267771 7.973494 9.028502 20 C 3.982412 7.579585 9.494216 4.756225 5.943148 21 C 4.703172 8.664357 10.843542 6.081395 6.940768 22 C 6.076482 9.888139 11.639470 6.962822 7.835172 23 C 6.764797 10.159789 11.227511 6.761023 7.865705 24 C 6.291201 9.254647 9.928271 5.596555 6.996571 25 C 4.975423 7.937384 8.991593 4.461719 5.984704 26 C 5.246045 2.374825 3.619987 2.348883 3.001182 27 C 6.417180 3.624639 2.345338 2.637188 3.612158 28 C 7.585796 4.080052 1.338132 4.022623 4.629547 29 C 7.818348 3.615856 2.346953 4.932884 5.117175 30 C 6.893052 2.343497 3.604925 4.785202 4.703486 31 C 5.569073 1.354863 4.063583 3.674889 3.686221 32 H 7.937936 6.962792 6.750982 4.709396 3.118294 33 H 6.803103 3.489850 4.763447 4.164100 2.137322 34 H 4.155317 4.775574 5.736689 0.973682 3.115683 35 H 2.840151 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187437 10.614177 6.052207 6.790008 37 H 4.428950 8.670670 11.367351 6.587787 7.206763 38 H 6.778183 10.749927 12.685363 7.987552 8.689635 39 H 7.116375 9.699391 9.771940 5.778079 7.315218 40 H 4.911493 7.319250 7.985814 3.600248 5.480291 41 H 6.564639 4.511351 2.593063 2.236708 3.702408 42 H 8.854139 4.505729 2.586262 5.975898 6.082617 43 H 7.323761 2.552230 4.506329 5.753574 5.442465 44 H 4.157449 2.306817 6.090335 3.354826 2.077632 45 H 3.481510 3.826030 6.745259 2.735478 2.035653 46 H 4.211275 4.651135 5.515679 2.569160 5.112911 47 H 3.483178 4.396327 6.601538 3.912429 5.936566 48 H 4.615695 3.492193 4.898575 3.310917 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340960 6.321055 0.000000 9 N 8.993337 11.022486 7.623168 0.000000 10 C 1.320533 1.357555 5.615748 9.703005 0.000000 11 C 2.204910 1.317445 5.583163 11.157982 2.082320 12 C 2.418122 3.593573 3.333824 9.964126 3.456342 13 C 3.285340 4.348503 2.954342 9.976366 4.247252 14 C 4.581775 5.849127 2.474950 10.037629 5.682158 15 C 5.693209 6.839944 3.174212 10.358625 6.702281 16 C 4.650542 6.370736 1.302456 8.884081 5.912354 17 C 5.929079 7.971735 2.304212 7.761579 7.247742 18 C 5.119835 7.256055 1.376535 6.859498 6.414667 19 C 8.059118 10.156028 6.478417 1.161681 8.859280 20 C 5.473980 7.709492 2.456998 5.391649 6.673753 21 C 6.385309 8.648238 3.727504 4.830126 7.546613 22 C 7.093671 9.338983 4.870023 3.507949 8.134696 23 C 7.006577 9.183006 5.080943 2.591387 7.935526 24 C 6.179716 8.297575 4.239230 3.512034 7.101453 25 C 5.359511 7.519691 2.858687 4.834257 6.427791 26 C 4.036588 4.305300 4.417426 11.320627 4.632351 27 C 4.396471 4.328273 5.191060 11.506952 4.711967 28 C 5.485412 4.904431 6.542946 12.825833 5.567689 29 C 6.184088 5.421987 7.205720 13.902173 6.274219 30 C 5.934271 5.399190 6.674552 13.757644 6.213871 31 C 4.929883 4.865879 5.341760 12.530837 5.446228 32 H 2.098706 2.148565 6.224017 9.357305 1.081327 33 H 3.232983 2.146807 6.088810 12.119049 3.143459 34 H 3.106954 4.826343 1.961942 8.135980 4.195035 35 H 5.080124 6.129907 3.319106 10.934100 6.133263 36 H 6.794875 8.868298 3.346603 7.716491 8.101822 37 H 6.768189 9.004313 4.069459 5.634597 7.966476 38 H 7.929008 10.162297 5.831148 3.484723 8.942207 39 H 6.435975 8.413644 4.879568 3.492871 7.220014 40 H 4.950909 6.986124 2.505176 5.651430 5.987497 41 H 4.163715 4.335486 4.943163 10.708597 4.467758 42 H 7.129584 6.142012 8.281596 14.906474 7.096983 43 H 6.733341 6.106702 7.428069 14.660761 7.000884 44 H 3.250878 3.984206 4.059855 10.900753 4.122419 45 H 2.487657 4.185904 2.716075 9.138256 3.728528 46 H 5.559361 6.814837 2.986327 9.628137 6.538362 47 H 6.593629 7.846259 3.479745 10.549778 7.670557 48 H 6.047747 6.848023 4.177148 11.314926 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511768 1.501186 2.480221 17 C 7.171013 4.752170 4.800032 3.910668 4.681103 18 C 6.593314 4.336874 4.250169 3.666145 4.352800 19 C 10.202811 8.888174 8.893343 8.907450 9.258985 20 C 7.271330 5.300904 5.255677 4.925310 5.481080 21 C 8.272329 6.345572 6.502000 6.139202 6.773104 22 C 9.127266 7.416875 7.563707 7.334290 7.885260 23 C 9.096431 7.600766 7.594316 7.530713 7.930747 24 C 8.191789 6.751628 6.558824 6.582097 6.864908 25 C 7.234126 5.558581 5.305977 5.221481 5.556742 26 C 3.230169 2.504412 1.521249 2.531927 2.999773 27 C 3.569424 3.558453 2.528498 3.625198 3.677370 28 C 4.230520 4.694245 3.802969 4.775324 4.685270 29 C 4.586155 5.051946 4.343663 5.125007 5.128705 30 C 4.320984 4.372155 3.842951 4.418888 4.665598 31 C 3.655460 3.097691 2.557469 3.116086 3.629441 32 H 3.125897 4.441733 5.175452 6.581345 7.545502 33 H 1.081481 2.862226 3.513114 4.834738 5.836064 34 H 4.224107 2.612099 1.920590 2.522132 3.114202 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097505 5.711065 5.859850 4.948265 5.682674 37 H 8.542747 6.506215 6.797155 6.307360 7.053591 38 H 9.975643 8.282299 8.528562 8.268696 8.867389 39 H 8.417554 7.205661 6.898360 7.057239 7.205205 40 H 6.667143 5.065712 4.582041 4.589946 4.777624 41 H 3.818484 3.793144 2.718168 3.868246 3.826080 42 H 5.414346 6.097515 5.427263 6.178235 6.098913 43 H 5.003255 5.053277 4.690700 5.090461 5.379727 44 H 2.758366 1.091995 2.186480 2.829826 4.238527 45 H 3.312803 1.091705 2.178380 2.733831 4.167885 46 H 5.954831 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714333 3.506118 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481839 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265880 6.742933 27 C 4.873268 7.233877 6.554316 10.517461 7.367863 28 C 6.129253 8.526842 7.908903 11.857002 8.750578 29 C 6.570030 8.971561 8.541870 12.893615 9.534155 30 C 5.856054 8.187004 7.939919 12.698230 9.067048 31 C 4.508418 6.820097 6.580716 11.450636 7.731525 32 H 6.688313 7.830223 6.908315 8.609391 6.949237 33 H 5.700576 7.607685 7.159495 11.135453 7.986568 34 H 2.483599 4.219906 3.197893 7.076831 3.786504 35 H 2.118834 4.259067 4.327727 9.790432 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648539 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141836 6.286033 9.762351 6.913258 42 H 7.636815 10.040789 9.621039 13.913833 10.607296 43 H 6.494981 8.736935 8.632566 13.583277 9.834334 44 H 3.382127 5.117589 4.973204 9.809840 6.076320 45 H 2.537406 3.880337 3.478098 8.047443 4.408015 46 H 2.758995 4.803010 4.190966 8.565574 5.084132 47 H 2.698369 4.505265 4.412775 9.441858 5.596086 48 H 3.433132 5.713487 5.405729 10.231499 6.524694 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006037 7.897750 6.689881 27 C 8.695212 9.599926 9.356598 8.136456 7.054977 28 C 10.079025 10.984786 10.719863 9.480507 8.422933 29 C 10.824660 11.830411 11.693706 10.510588 9.371502 30 C 10.292298 11.397812 11.423681 10.334741 9.106942 31 C 8.933773 10.062867 10.147782 9.108605 7.848829 32 H 7.726418 8.140424 7.832527 7.055623 6.582509 33 H 9.019324 9.958290 9.980356 9.054474 8.016800 34 H 5.113311 5.994106 5.829345 4.705895 3.525520 35 H 6.797088 8.064159 8.390534 7.529038 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258641 9.048281 8.672599 7.399983 6.420442 42 H 11.903661 12.898412 12.733816 11.531291 10.414149 43 H 11.011567 12.169547 12.280102 11.238609 9.978216 44 H 7.040251 8.188964 8.494833 7.714716 6.486245 45 H 5.352214 6.446498 6.739406 6.015301 4.828190 46 H 6.441297 7.424570 7.300420 6.139718 4.911858 47 H 6.796922 7.949368 8.099222 7.128059 5.817955 48 H 7.831936 8.930470 8.926172 7.808716 6.529236 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611140 5.560074 6.390676 7.185712 7.225736 33 H 3.025404 3.438828 3.827268 3.878885 3.505784 34 H 3.193729 3.607715 4.993597 5.873770 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280633 8.309338 9.596966 10.010464 9.180826 37 H 8.314898 9.137463 10.505992 11.136365 10.479785 38 H 10.029713 10.623279 12.008915 12.824319 12.346047 39 H 8.121712 8.175742 9.467933 10.592339 10.558354 40 H 5.868464 6.119177 7.467284 8.466222 8.293093 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474036 5.692960 6.109528 5.407956 46 H 3.322214 3.670070 4.771210 5.480184 5.254126 47 H 4.008766 4.737807 5.665791 5.992549 5.434386 48 H 2.662393 3.192077 3.949806 4.272452 3.887369 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052313 4.158300 0.000000 34 H 4.430691 4.822241 4.808069 0.000000 35 H 2.807475 7.106732 4.793400 3.518987 0.000000 36 H 7.816810 8.631818 8.543852 5.258358 5.204848 37 H 9.100180 8.215349 9.227713 5.649255 6.812179 38 H 10.996805 8.904228 10.812707 7.019758 8.936639 39 H 9.407910 7.081252 9.301193 4.984543 8.066287 40 H 7.091793 6.215303 7.405733 2.731336 5.606511 41 H 3.368342 5.172691 3.973061 3.164632 4.516601 42 H 3.389504 7.965429 4.643313 6.927122 6.047156 43 H 2.133472 8.032127 4.069590 6.551269 4.550154 44 H 2.775166 5.156291 2.734512 3.611920 2.594811 45 H 4.087953 4.572745 3.812816 2.518249 3.038810 46 H 4.258876 7.272833 6.122211 2.676363 3.059560 47 H 4.440081 8.507064 6.783142 3.933826 2.523646 48 H 3.086976 7.800567 5.644994 3.769885 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218186 8.812493 10.093441 7.335959 5.439488 42 H 11.075724 12.220307 13.896828 11.572395 9.489735 43 H 9.680614 11.114271 13.085602 11.515859 9.207512 44 H 6.009818 7.058658 8.999951 8.225998 6.039484 45 H 4.786943 5.462727 7.270670 6.585732 4.512093 46 H 5.816204 6.879730 8.452519 6.364825 4.026431 47 H 5.399156 6.987035 8.883117 7.543815 5.152029 48 H 6.713366 8.115236 9.923414 8.071533 5.684151 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433280 5.925580 4.483950 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505813 6.443052 6.090450 4.754890 4.373842 47 H 4.904111 6.914500 6.016787 4.936837 4.823156 48 H 3.546363 5.176248 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735362 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5084711626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4710557812 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000018 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000877 -0.000000573 2 9 -0.000000028 -0.000000354 -0.000000272 3 9 0.000000768 0.000000850 0.000000413 4 8 0.000000200 0.000000240 0.000000098 5 7 -0.000000467 0.000000174 0.000000355 6 7 -0.000000713 0.000000378 0.000000364 7 7 -0.000000663 0.000000683 0.000000655 8 7 0.000000185 -0.000000270 -0.000000176 9 7 -0.000000131 0.000000273 0.000000400 10 6 -0.000000702 0.000000548 0.000000777 11 6 -0.000000689 0.000000288 0.000000530 12 6 -0.000000309 -0.000000000 0.000000077 13 6 0.000000088 -0.000000014 -0.000000046 14 6 0.000000262 -0.000000288 -0.000000344 15 6 0.000000690 -0.000000235 -0.000000396 16 6 -0.000000024 -0.000000399 -0.000000435 17 6 -0.000000120 -0.000000760 -0.000000582 18 6 -0.000000231 -0.000000459 -0.000000165 19 6 -0.000000331 0.000000242 0.000000071 20 6 -0.000000088 -0.000000277 -0.000000206 21 6 -0.000000349 -0.000000422 -0.000000278 22 6 -0.000000379 -0.000000277 -0.000000091 23 6 -0.000000118 0.000000010 0.000000107 24 6 0.000000063 0.000000183 0.000000098 25 6 0.000000067 0.000000029 0.000000029 26 6 0.000000275 0.000000140 -0.000000011 27 6 0.000000393 0.000000450 0.000000229 28 6 0.000000554 0.000000523 0.000000316 29 6 0.000000510 0.000000374 0.000000117 30 6 0.000000260 0.000000079 -0.000000008 31 6 0.000000151 -0.000000077 -0.000000027 32 1 -0.000000783 0.000000781 0.000000883 33 1 -0.000000509 0.000000297 0.000000390 34 1 0.000000124 0.000000154 0.000000075 35 1 0.000000142 -0.000000473 -0.000000429 36 1 -0.000000230 -0.000000934 -0.000000729 37 1 -0.000000477 -0.000000683 -0.000000378 38 1 -0.000000542 -0.000000402 -0.000000158 39 1 0.000000203 0.000000427 0.000000269 40 1 0.000000267 0.000000145 0.000000045 41 1 0.000000484 0.000000583 0.000000293 42 1 0.000000585 0.000000493 0.000000169 43 1 0.000000196 -0.000000060 -0.000000140 44 1 -0.000000458 -0.000000254 -0.000000043 45 1 -0.000000479 -0.000000199 -0.000000004 46 1 0.000000778 -0.000000043 -0.000000292 47 1 0.000000801 -0.000000429 -0.000000595 48 1 0.000000800 -0.000000157 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000934 RMS 0.000000409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 Search for a local minimum. Step number 271 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 173 174 176 177 178 179 180 181 182 183 184 185 186 187 188 190 191 192 193 194 195 196 199 200 201 203 204 205 207 209 211 212 214 215 216 217 218 220 224 225 226 229 230 231 234 236 238 240 242 243 244 246 247 249 251 253 254 256 257 258 259 260 261 262 263 264 268 270 271 DE= -4.91D-11 DEPred=-2.94D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00107 0.00131 0.00204 0.00299 0.00392 Eigenvalues --- 0.00713 0.00749 0.01015 0.01114 0.01250 Eigenvalues --- 0.01384 0.01617 0.01661 0.01831 0.01857 Eigenvalues --- 0.01889 0.02002 0.02024 0.02054 0.02136 Eigenvalues --- 0.02152 0.02170 0.02183 0.02206 0.02267 Eigenvalues --- 0.02286 0.02331 0.02413 0.02517 0.02662 Eigenvalues --- 0.02791 0.02930 0.03334 0.03946 0.04222 Eigenvalues --- 0.04453 0.04653 0.04900 0.05142 0.05385 Eigenvalues --- 0.05440 0.05494 0.05876 0.06197 0.06317 Eigenvalues --- 0.06666 0.07202 0.07814 0.08287 0.10182 Eigenvalues --- 0.11114 0.11587 0.12773 0.13173 0.13476 Eigenvalues --- 0.13584 0.14065 0.14452 0.14697 0.15010 Eigenvalues --- 0.15230 0.15351 0.15631 0.15750 0.16020 Eigenvalues --- 0.16272 0.16932 0.17798 0.18082 0.18751 Eigenvalues --- 0.19288 0.20054 0.21033 0.21272 0.21354 Eigenvalues --- 0.22023 0.22089 0.22589 0.22851 0.22981 Eigenvalues --- 0.23509 0.24206 0.24805 0.25183 0.25727 Eigenvalues --- 0.26450 0.27205 0.28369 0.28564 0.29362 Eigenvalues --- 0.30244 0.31304 0.31850 0.32845 0.33307 Eigenvalues --- 0.33620 0.34139 0.34234 0.34348 0.34629 Eigenvalues --- 0.34824 0.35153 0.35331 0.35595 0.35786 Eigenvalues --- 0.35918 0.36227 0.36486 0.36905 0.37280 Eigenvalues --- 0.37977 0.38399 0.38794 0.38958 0.40501 Eigenvalues --- 0.41538 0.42654 0.43604 0.43762 0.44539 Eigenvalues --- 0.44912 0.45828 0.46701 0.47153 0.47418 Eigenvalues --- 0.48441 0.48854 0.49704 0.50411 0.51247 Eigenvalues --- 0.52461 0.53093 0.55788 0.56387 0.58819 Eigenvalues --- 0.59966 0.63459 1.27012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 271 270 269 268 267 266 265 264 263 262 RFO step: Lambda=-7.99462194D-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= 1.07331661D-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 3.28327 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06721 0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 -0.00000 -0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 -0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91589 A20 1.89999 -0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 -0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 -0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 -0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 0.00000 0.00000 0.00000 0.00000 1.92198 A29 1.88710 0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 0.00000 0.00000 -0.00000 -0.00000 1.90900 A32 1.89275 -0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A35 1.92707 0.00000 0.00000 -0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 -0.00000 0.00000 -0.00000 -0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00000 -0.00000 2.14003 A41 2.16074 0.00000 0.00000 0.00000 0.00000 2.16074 A42 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 -0.00000 -0.00000 2.20883 A48 2.11808 -0.00000 0.00000 -0.00000 -0.00000 2.11808 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A53 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07785 A54 2.09212 -0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 0.00000 0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 0.00000 0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 0.00000 0.00000 2.07927 A65 2.09638 -0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00000 -0.00000 2.13779 A68 2.04630 0.00000 0.00000 0.00000 0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 -0.00000 0.00000 -0.00000 -0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00000 -0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.14572 -0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 0.00000 0.00000 -0.00000 -0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 -0.00000 -0.00000 -3.10852 D5 1.17170 0.00000 0.00000 -0.00001 -0.00001 1.17169 D6 -0.94569 -0.00000 0.00000 -0.00001 -0.00001 -0.94570 D7 -3.04305 0.00000 0.00000 -0.00001 -0.00001 -3.04306 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 -0.00000 0.00000 0.00000 0.00000 3.06966 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14087 D30 0.88567 -0.00000 0.00000 0.00000 0.00000 0.88567 D31 3.00945 -0.00000 0.00000 -0.00000 -0.00000 3.00945 D32 -1.15990 -0.00000 0.00000 0.00000 0.00000 -1.15990 D33 3.01983 0.00000 0.00000 0.00000 0.00000 3.01983 D34 -1.13957 -0.00000 0.00000 -0.00000 -0.00000 -1.13957 D35 0.97427 0.00000 0.00000 0.00000 0.00000 0.97427 D36 -1.16879 0.00000 0.00000 -0.00000 -0.00000 -1.16879 D37 0.95499 -0.00000 0.00000 -0.00000 -0.00000 0.95499 D38 3.06883 0.00000 0.00000 -0.00000 -0.00000 3.06883 D39 -1.01890 0.00000 0.00000 -0.00000 -0.00000 -1.01890 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 -3.11269 0.00000 0.00000 0.00000 0.00000 -3.11269 D42 -3.13866 0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 0.00000 0.00000 0.00000 0.00000 -1.01444 D44 1.05073 0.00000 0.00000 0.00000 0.00000 1.05073 D45 1.04332 0.00000 0.00000 0.00000 0.00000 1.04332 D46 -3.11565 0.00000 0.00000 0.00000 0.00000 -3.11564 D47 -1.05047 0.00000 0.00000 0.00000 0.00000 -1.05047 D48 -0.03800 0.00000 0.00000 -0.00000 -0.00000 -0.03800 D49 3.13868 0.00000 0.00000 -0.00000 -0.00000 3.13868 D50 2.03994 -0.00000 0.00000 -0.00000 -0.00000 2.03994 D51 -1.06657 -0.00000 0.00000 -0.00000 -0.00000 -1.06657 D52 -2.13566 0.00000 0.00000 -0.00000 -0.00000 -2.13566 D53 1.04102 0.00000 0.00000 -0.00000 -0.00000 1.04102 D54 0.99649 -0.00000 0.00000 0.00000 0.00000 0.99649 D55 3.09550 -0.00000 0.00000 0.00000 0.00000 3.09550 D56 -1.08990 -0.00000 0.00000 0.00000 0.00000 -1.08990 D57 -1.13172 -0.00000 0.00000 -0.00000 -0.00000 -1.13173 D58 0.96728 -0.00000 0.00000 0.00000 0.00000 0.96728 D59 3.06507 -0.00000 0.00000 0.00000 0.00000 3.06507 D60 3.07719 0.00000 0.00000 0.00000 0.00000 3.07719 D61 -1.10699 0.00000 0.00000 0.00000 0.00000 -1.10699 D62 0.99080 0.00000 0.00000 0.00000 0.00000 0.99080 D63 2.36183 0.00000 0.00000 0.00001 0.00001 2.36185 D64 -0.79164 0.00000 0.00000 0.00001 0.00001 -0.79163 D65 -1.78413 0.00000 0.00000 0.00002 0.00002 -1.78412 D66 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0.00000 0.00000 0.00000 -3.13836 D85 0.00648 -0.00000 0.00000 -0.00000 -0.00000 0.00648 D86 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D87 -3.11310 0.00000 0.00000 -0.00000 -0.00000 -3.11310 D88 0.01812 0.00000 0.00000 0.00000 0.00000 0.01812 D89 3.14127 -0.00000 0.00000 0.00000 0.00000 3.14127 D90 0.00287 -0.00000 0.00000 0.00000 0.00000 0.00287 D91 0.00996 -0.00000 0.00000 0.00000 0.00000 0.00997 D92 -3.12843 0.00000 0.00000 -0.00000 -0.00000 -3.12843 D93 3.13877 0.00000 0.00000 -0.00000 -0.00000 3.13877 D94 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D95 -0.00603 0.00000 0.00000 -0.00000 -0.00000 -0.00603 D96 3.13746 -0.00000 0.00000 -0.00000 -0.00000 3.13746 D97 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D98 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 0.00000 0.00000 0.00000 0.00000 3.13955 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.10974 -0.00000 0.00000 0.00000 0.00000 -3.10974 D102 0.01954 0.00000 0.00000 0.00000 0.00000 0.01954 D103 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 -0.00000 -0.00000 -0.02520 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 0.00000 0.00000 -0.00159 D115 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 -0.00000 -0.00000 -3.14063 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 0.000016 0.000004 NO Predicted change in Energy=-2.425765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989592 7.932639 6.655182 2 9 0 -2.048454 10.786324 2.831790 3 9 0 2.369583 9.510075 -0.033308 4 8 0 1.063257 8.401852 4.432463 5 7 0 1.116166 11.122819 5.115053 6 7 0 2.082073 10.826767 6.007275 7 7 0 2.796600 12.409252 4.554810 8 7 0 -0.504010 7.371626 6.474170 9 7 0 3.790337 4.335425 11.992569 10 6 0 3.063920 11.625398 5.630482 11 6 0 1.562598 12.059143 4.254272 12 6 0 -0.124540 10.393494 5.118206 13 6 0 -0.076255 9.167870 4.167949 14 6 0 -1.366548 8.305731 4.350762 15 6 0 -1.345556 7.084251 3.427057 16 6 0 -1.491310 7.859249 5.778574 17 6 0 -2.204456 7.262014 8.025253 18 6 0 -0.879870 7.033825 7.754587 19 6 0 3.001856 4.798020 11.275766 20 6 0 0.115778 6.469318 8.673839 21 6 0 -0.119566 6.404969 10.053563 22 6 0 0.820879 5.856431 10.908803 23 6 0 2.028331 5.364764 10.395360 24 6 0 2.278111 5.434454 9.019409 25 6 0 1.328998 5.981837 8.171423 26 6 0 0.036604 9.654006 2.730892 27 6 0 1.163760 9.344268 1.971464 28 6 0 1.277954 9.821965 0.674978 29 6 0 0.301310 10.612560 0.089013 30 6 0 -0.827806 10.929834 0.836445 31 6 0 -0.939403 10.449650 2.130142 32 1 0 4.007958 11.647141 6.157351 33 1 0 0.960226 12.445489 3.443415 34 1 0 0.944306 8.018616 5.319614 35 1 0 -2.230679 8.930538 4.106711 36 1 0 -2.751817 7.052548 8.932889 37 1 0 -1.038887 6.806145 10.468493 38 1 0 0.634307 5.812757 11.976572 39 1 0 3.215039 5.056896 8.623794 40 1 0 1.516980 6.032241 7.104697 41 1 0 1.949468 8.739794 2.406803 42 1 0 0.429795 10.968752 -0.926746 43 1 0 -1.624430 11.544389 0.431912 44 1 0 -0.941864 11.060906 4.837150 45 1 0 -0.279907 10.058402 6.145528 46 1 0 -0.449802 6.490506 3.621292 47 1 0 -2.227598 6.459937 3.592021 48 1 0 -1.333202 7.398123 2.380227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862878 0.000000 3 F 8.714641 5.418177 0.000000 4 O 4.646099 4.234454 4.783070 0.000000 5 N 5.422776 3.916801 5.538738 2.805778 0.000000 6 N 5.875164 5.210239 6.189102 3.065654 1.347844 7 N 7.611284 5.392331 5.444116 4.367917 2.189210 8 N 2.554530 5.226126 7.428174 2.772410 4.306229 9 N 9.348534 12.634296 13.168799 9.007108 10.025973 10 C 7.164600 5.888385 6.085656 3.978586 2.076535 11 C 6.596578 4.084509 5.052951 3.695521 1.347943 12 C 4.077576 3.013877 5.791301 2.418210 1.439193 13 C 4.024880 2.879979 4.873376 1.398299 2.478043 14 C 2.843207 2.987577 5.884657 2.433077 3.831970 15 C 3.720674 3.814938 5.626811 2.923918 5.021896 16 C 1.737434 4.190669 7.170056 2.938069 4.229666 17 C 1.715597 6.278308 9.534989 4.988519 5.865288 18 C 2.543125 6.299267 8.794434 4.084575 5.260340 19 C 8.189816 11.518079 12.267778 7.973491 9.028471 20 C 3.982412 7.579575 9.494221 4.756224 5.943130 21 C 4.703171 8.664345 10.843547 6.081396 6.940750 22 C 6.076480 9.888126 11.639475 6.962822 7.835149 23 C 6.764796 10.159777 11.227518 6.761021 7.865677 24 C 6.291200 9.254637 9.928280 5.596552 6.996542 25 C 4.975423 7.937376 8.991601 4.461716 5.984679 26 C 5.246049 2.374824 3.619987 2.348883 3.001181 27 C 6.417184 3.624638 2.345338 2.637189 3.612155 28 C 7.585799 4.080051 1.338132 4.022625 4.629543 29 C 7.818350 3.615856 2.346953 4.932885 5.117171 30 C 6.893054 2.343497 3.604925 4.785202 4.703484 31 C 5.569076 1.354863 4.063583 3.674889 3.686220 32 H 7.937951 6.962792 6.750969 4.709395 3.118294 33 H 6.803111 3.489852 4.763460 4.164112 2.137322 34 H 4.155321 4.775571 5.736692 0.973681 3.115679 35 H 2.840151 2.258887 6.215949 3.351960 4.126041 36 H 2.453374 7.187434 10.614182 6.052210 6.790012 37 H 4.428948 8.670656 11.367354 6.587788 7.206750 38 H 6.778181 10.749912 12.685368 7.987552 8.689613 39 H 7.116374 9.699382 9.771950 5.778075 7.315186 40 H 4.911494 7.319245 7.985823 3.600243 5.480266 41 H 6.564643 4.511350 2.593063 2.236710 3.702407 42 H 8.854142 4.505729 2.586262 5.975900 6.082613 43 H 7.323763 2.552230 4.506329 5.753574 5.442463 44 H 4.157462 2.306816 6.090330 3.354826 2.077631 45 H 3.481524 3.826027 6.745256 2.735478 2.035653 46 H 4.211267 4.651134 5.515689 2.569161 5.112914 47 H 3.483166 4.396324 6.601546 3.912429 5.936568 48 H 4.615689 3.492191 4.898582 3.310916 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340946 6.321047 0.000000 9 N 8.993299 11.022452 7.623167 0.000000 10 C 1.320533 1.357555 5.615737 9.702965 0.000000 11 C 2.204910 1.317445 5.583156 11.157952 2.082321 12 C 2.418121 3.593571 3.333814 9.964102 3.456341 13 C 3.285337 4.348507 2.954339 9.976359 4.247251 14 C 4.581773 5.849130 2.474951 10.037629 5.682158 15 C 5.693206 6.839950 3.174221 10.358641 6.702282 16 C 4.650541 6.370738 1.302456 8.884080 5.912354 17 C 5.929083 7.971737 2.304212 7.761576 7.247747 18 C 5.119826 7.256047 1.376535 6.859496 6.414659 19 C 8.059081 10.155995 6.478416 1.161681 8.859242 20 C 5.473960 7.709475 2.456998 5.391647 6.673733 21 C 6.385292 8.648220 3.727503 4.830125 7.546595 22 C 7.093646 9.338959 4.870022 3.507947 8.134671 23 C 7.006543 9.182977 5.080943 2.591386 7.935492 24 C 6.179678 8.297547 4.239231 3.512032 7.101416 25 C 5.359478 7.519668 2.858688 4.834255 6.427761 26 C 4.036582 4.305303 4.417426 11.320622 4.632348 27 C 4.396462 4.328276 5.191063 11.506953 4.711961 28 C 5.485402 4.904431 6.542949 12.825836 5.567680 29 C 6.184079 5.421985 7.205722 13.902172 6.274212 30 C 5.934265 5.399188 6.674550 13.757637 6.213866 31 C 4.929878 4.865879 5.341757 12.530828 5.446224 32 H 2.098706 2.148566 6.224006 9.357261 1.081328 33 H 3.232983 2.146807 6.088804 12.119022 3.143460 34 H 3.106944 4.826344 1.961941 8.135977 4.195030 35 H 5.080123 6.129908 3.319104 10.934096 6.133264 36 H 6.794883 8.868302 3.346603 7.716488 8.101830 37 H 6.768180 9.004300 4.069458 5.634596 7.966466 38 H 7.928987 10.162273 5.831147 3.484723 8.942185 39 H 6.435930 8.413611 4.879568 3.492869 7.219970 40 H 4.950874 6.986102 2.505178 5.651428 5.987465 41 H 4.163705 4.335492 4.943167 10.708603 4.467753 42 H 7.129575 6.142009 8.281598 14.906475 7.096974 43 H 6.733337 6.106700 7.428066 14.660753 7.000880 44 H 3.250878 3.984202 4.059845 10.900727 4.122419 45 H 2.487659 4.185902 2.716062 9.138230 3.728529 46 H 5.559358 6.814846 2.986339 9.628158 6.538363 47 H 6.593627 7.846265 3.479758 10.549801 7.670558 48 H 6.047742 6.848028 4.177156 11.314941 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324568 1.551603 0.000000 14 C 4.762070 2.547608 1.562549 0.000000 15 C 5.821615 3.911771 2.549807 1.531563 0.000000 16 C 5.411928 2.954072 2.511769 1.501186 2.480222 17 C 7.171014 4.752172 4.800033 3.910667 4.681103 18 C 6.593306 4.336866 4.250167 3.666145 4.352807 19 C 10.202782 8.888151 8.893335 8.907450 9.259000 20 C 7.271314 5.300889 5.255673 4.925311 5.481091 21 C 8.272311 6.345557 6.501995 6.139201 6.773113 22 C 9.127243 7.416857 7.563701 7.334289 7.885271 23 C 9.096405 7.600745 7.594309 7.530713 7.930763 24 C 8.191765 6.751607 6.558818 6.582100 6.864926 25 C 7.234106 5.558563 5.305972 5.221484 5.556758 26 C 3.230175 2.504412 1.521249 2.531928 2.999776 27 C 3.569430 3.558451 2.528498 3.625200 3.677376 28 C 4.230524 4.694242 3.802969 4.775327 4.685277 29 C 4.586157 5.051942 4.343663 5.125010 5.128711 30 C 4.320984 4.372153 3.842950 4.418890 4.665602 31 C 3.655462 3.097690 2.557468 3.116087 3.629443 32 H 3.125898 4.441733 5.175451 6.581344 7.545501 33 H 1.081481 2.862224 3.513122 4.834744 5.836075 34 H 4.224109 2.612095 1.920589 2.522133 3.114206 35 H 4.919237 2.756661 2.168321 1.093923 2.157348 36 H 8.097508 5.711069 5.859852 4.948265 5.682672 37 H 8.542732 6.506203 6.797151 6.307357 7.053596 38 H 9.975620 8.282281 8.528556 8.268695 8.867399 39 H 8.417527 7.205638 6.898353 7.057242 7.205225 40 H 6.667125 5.065694 4.582036 4.589950 4.777643 41 H 3.818493 3.793143 2.718168 3.868249 3.826085 42 H 5.414346 6.097512 5.427263 6.178238 6.098920 43 H 5.003254 5.053274 4.690700 5.090462 5.379730 44 H 2.758361 1.091994 2.186480 2.829827 4.238528 45 H 3.312800 1.091704 2.178380 2.733830 4.167886 46 H 5.954841 4.192834 2.758015 2.160460 1.092078 47 H 6.793766 4.714335 3.506119 2.173488 1.093150 48 H 5.798518 4.234340 2.812094 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731674 6.613833 5.697835 0.000000 20 C 3.591266 2.536240 1.467994 4.229978 0.000000 21 C 4.719337 3.032380 2.501761 3.717438 1.401130 22 C 5.973001 4.409441 3.771986 2.451848 2.422367 23 C 6.318626 5.208978 4.268147 1.429708 2.800274 24 C 5.530930 4.941835 3.759071 2.453569 2.421993 25 C 4.147835 3.761052 2.481840 3.719788 1.400701 26 C 3.852797 6.226896 5.739581 10.265875 6.742931 27 C 4.873271 7.233880 6.554318 10.517462 7.367865 28 C 6.129256 8.526845 7.908906 11.857005 8.750581 29 C 6.570032 8.971563 8.541871 12.893614 9.534155 30 C 5.856054 8.187004 7.939917 12.698224 9.067044 31 C 4.508418 6.820097 6.580713 11.450628 7.731520 32 H 6.688314 7.830229 6.908308 8.609349 6.949218 33 H 5.700578 7.607684 7.159488 11.135428 7.986553 34 H 2.483600 4.219909 3.197894 7.076828 3.786503 35 H 2.118833 4.259065 4.327725 9.790428 5.694042 36 H 3.491324 1.080409 2.211997 6.608837 2.937748 37 H 4.827945 2.745139 2.728078 4.583870 2.160437 38 H 6.864514 5.076597 4.648537 2.669478 3.407051 39 H 6.172373 5.881473 4.629476 2.673092 3.406298 40 H 3.761166 4.026022 2.677764 4.596301 2.148630 41 H 4.897260 7.141841 6.286038 9.762356 6.913263 42 H 7.636817 10.040791 9.621041 13.913833 10.607297 43 H 6.494981 8.736933 8.632563 13.583269 9.834329 44 H 3.382127 5.117590 4.973195 9.809815 6.076304 45 H 2.537405 3.880340 3.478088 8.047418 4.407997 46 H 2.758997 4.803010 4.190976 8.565595 5.084147 47 H 2.698372 4.505265 4.412785 9.441880 5.596103 48 H 3.433133 5.713487 5.405735 10.231514 6.524704 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410874 1.401179 0.000000 24 C 2.785719 2.423097 1.400174 0.000000 25 C 2.412432 2.786962 2.411585 1.385470 0.000000 26 C 8.012624 9.050684 9.006033 7.897748 6.689879 27 C 8.695213 9.599927 9.356600 8.136459 7.054980 28 C 10.079027 10.984787 10.719866 9.480512 8.422937 29 C 10.824658 11.830409 11.693706 10.510590 9.371504 30 C 10.292291 11.397805 11.423676 10.334739 9.106941 31 C 8.933766 10.062859 10.147775 9.108600 7.848826 32 H 7.726402 8.140399 7.832490 7.055582 6.582476 33 H 9.019306 9.958268 9.980332 9.054454 8.016785 34 H 5.113311 5.994106 5.829343 4.705892 3.525517 35 H 6.797083 8.064154 8.390531 7.529037 6.155324 36 H 2.933259 4.254302 5.276102 5.284496 4.287109 37 H 1.085477 2.134141 3.389801 3.870899 3.400426 38 H 2.148722 1.084826 2.155048 3.404411 3.871737 39 H 3.870547 3.404780 2.154415 1.084848 2.148792 40 H 3.393085 3.871264 3.396391 2.145413 1.084335 41 H 8.258646 9.048286 8.672605 7.399989 6.420448 42 H 11.903659 12.898410 12.733817 11.531294 10.414152 43 H 11.011558 12.169537 12.280095 11.238605 9.978214 44 H 7.040234 8.188943 8.494810 7.714694 6.486227 45 H 5.352197 6.446477 6.739382 6.015276 4.828168 46 H 6.441310 7.424587 7.300441 6.139742 4.911880 47 H 6.796936 7.949385 8.099244 7.128084 5.817978 48 H 7.831944 8.930480 8.926187 7.808734 6.529251 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560066 6.390665 7.185702 7.225730 33 H 3.025416 3.438843 3.827280 3.878893 3.505790 34 H 3.193729 3.607717 4.993599 5.873770 5.631552 35 H 2.748974 4.031459 4.988180 5.038062 4.081651 36 H 7.280635 8.309342 9.596969 10.010466 9.180826 37 H 8.314894 9.137463 10.505992 11.136361 10.479777 38 H 10.029708 10.623280 12.008916 12.824315 12.346039 39 H 8.121709 8.175745 9.467938 10.592342 10.558352 40 H 5.868463 6.119180 7.467290 8.466227 8.293095 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948754 4.877115 4.928621 4.004476 45 H 3.453036 4.474034 5.692957 6.109524 5.407952 46 H 3.322218 3.670077 4.771218 5.480191 5.254131 47 H 4.008769 4.737813 5.665797 5.992555 5.434390 48 H 2.662394 3.192082 3.949813 4.272458 3.887373 31 32 33 34 35 31 C 0.000000 32 H 6.490668 0.000000 33 H 3.052319 4.158301 0.000000 34 H 4.430690 4.822236 4.808074 0.000000 35 H 2.807475 7.106732 4.793403 3.518986 0.000000 36 H 7.816809 8.631828 8.543851 5.258362 5.204846 37 H 9.100172 8.215342 9.227696 5.649256 6.812172 38 H 10.996796 8.904207 10.812683 7.019758 8.936633 39 H 9.407906 7.081200 9.301172 4.984538 8.066287 40 H 7.091792 6.215267 7.405721 2.731330 5.606513 41 H 3.368342 5.172683 3.973077 3.164635 4.516602 42 H 3.389504 7.965418 4.643320 6.927124 6.047159 43 H 2.133472 8.032123 4.069592 6.551268 4.550155 44 H 2.775163 5.156291 2.734504 3.611916 2.594813 45 H 4.087950 4.572747 3.812811 2.518245 3.038809 46 H 4.258879 7.272833 6.122224 2.676369 3.059560 47 H 4.440083 8.507065 6.783150 3.933831 2.523645 48 H 3.086978 7.800564 5.645005 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299329 4.955671 4.297979 0.000000 40 H 4.754571 4.294940 4.956052 2.478378 0.000000 41 H 8.218192 8.812497 10.093447 7.335965 5.439494 42 H 11.075726 12.220303 13.896825 11.572400 9.489741 43 H 9.680612 11.114261 13.085591 11.515857 9.207513 44 H 6.009821 7.058643 8.999930 8.225975 6.039467 45 H 4.786948 5.462715 7.270651 6.585705 4.512071 46 H 5.816204 6.879739 8.452534 6.364850 4.026455 47 H 5.399154 6.987043 8.883132 7.543842 5.152055 48 H 6.713365 8.115239 9.923423 8.071553 5.684170 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925575 4.483946 0.000000 45 H 4.548286 7.165855 6.054859 1.776248 0.000000 46 H 3.505820 6.443060 6.090454 4.754891 4.373844 47 H 4.904117 6.914506 6.016789 4.936838 4.823157 48 H 3.546366 5.176256 4.590454 4.427821 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5090280494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4716126688 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000025 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000157 -0.000000649 -0.000000601 2 9 -0.000000306 -0.000000182 -0.000000106 3 9 0.000000761 0.000000827 0.000000459 4 8 0.000000590 0.000000199 -0.000000163 5 7 -0.000001218 0.000000234 -0.000000095 6 7 -0.000000209 0.000000143 0.000000689 7 7 -0.000000250 0.000000509 0.000000763 8 7 0.000000238 -0.000000083 -0.000000127 9 7 -0.000000303 0.000000387 0.000000282 10 6 -0.000000757 0.000001086 0.000000562 11 6 -0.000000221 0.000000223 0.000000709 12 6 -0.000000636 -0.000000451 -0.000000254 13 6 -0.000000094 0.000000370 0.000000076 14 6 0.000000074 -0.000000184 -0.000000510 15 6 0.000000661 -0.000000101 -0.000000346 16 6 0.000000167 -0.000000656 -0.000000508 17 6 -0.000000336 -0.000000803 -0.000000342 18 6 0.000000006 -0.000000610 -0.000000504 19 6 0.000000462 -0.000000212 0.000000668 20 6 -0.000000308 -0.000000287 -0.000000418 21 6 -0.000000429 -0.000000377 -0.000000163 22 6 -0.000000693 -0.000000242 0.000000190 23 6 -0.000000390 0.000000077 0.000000237 24 6 0.000000249 0.000000202 -0.000000417 25 6 0.000000012 0.000000215 -0.000000164 26 6 0.000000212 0.000000041 0.000000271 27 6 0.000000463 0.000000406 0.000000185 28 6 0.000000415 0.000000678 0.000000095 29 6 0.000000569 0.000000380 0.000000115 30 6 0.000000348 0.000000084 -0.000000252 31 6 0.000000255 -0.000000202 -0.000000310 32 1 -0.000001090 0.000000776 0.000000725 33 1 -0.000000558 0.000000348 0.000000356 34 1 0.000000181 0.000000035 0.000000313 35 1 0.000000102 -0.000000458 -0.000000506 36 1 -0.000000243 -0.000000931 -0.000000710 37 1 -0.000000540 -0.000000627 -0.000000325 38 1 -0.000000514 -0.000000397 -0.000000060 39 1 0.000000364 0.000000318 0.000000233 40 1 0.000000265 0.000000127 -0.000000024 41 1 0.000000593 0.000000523 0.000000399 42 1 0.000000525 0.000000422 0.000000387 43 1 0.000000238 -0.000000075 -0.000000077 44 1 -0.000000458 -0.000000127 -0.000000082 45 1 -0.000000563 -0.000000379 0.000000516 46 1 0.000000806 -0.000000067 -0.000000259 47 1 0.000000934 -0.000000326 -0.000000587 48 1 0.000000780 -0.000000186 -0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001218 RMS 0.000000450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000780 RMS 0.000000136 Search for a local minimum. Step number 272 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 DE= 3.09D-11 DEPred=-2.43D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00221 0.00280 0.00347 0.00395 0.00627 Eigenvalues --- 0.00675 0.00726 0.00931 0.01201 0.01358 Eigenvalues --- 0.01545 0.01581 0.01806 0.01852 0.01937 Eigenvalues --- 0.01973 0.02012 0.02052 0.02125 0.02136 Eigenvalues --- 0.02167 0.02190 0.02198 0.02206 0.02242 Eigenvalues --- 0.02266 0.02368 0.02512 0.02584 0.02692 Eigenvalues --- 0.02897 0.03450 0.03725 0.04040 0.04400 Eigenvalues --- 0.04587 0.04747 0.04986 0.05126 0.05388 Eigenvalues --- 0.05460 0.05649 0.05876 0.06281 0.06596 Eigenvalues --- 0.06787 0.07634 0.07798 0.08643 0.10239 Eigenvalues --- 0.11521 0.12226 0.12772 0.12849 0.13383 Eigenvalues --- 0.13612 0.14266 0.14440 0.14878 0.15027 Eigenvalues --- 0.15086 0.15332 0.15574 0.15800 0.16136 Eigenvalues --- 0.16848 0.17288 0.18073 0.18113 0.18797 Eigenvalues --- 0.19316 0.20637 0.20848 0.21214 0.21598 Eigenvalues --- 0.21822 0.22232 0.22609 0.22637 0.23150 Eigenvalues --- 0.23848 0.24774 0.25158 0.25923 0.26995 Eigenvalues --- 0.27247 0.28126 0.28408 0.28930 0.29705 Eigenvalues --- 0.30153 0.30937 0.32004 0.32649 0.33399 Eigenvalues --- 0.33579 0.34310 0.34326 0.34636 0.34977 Eigenvalues --- 0.35050 0.35107 0.35380 0.35466 0.35765 Eigenvalues --- 0.35961 0.36212 0.36747 0.36923 0.37100 Eigenvalues --- 0.37348 0.38097 0.38759 0.40134 0.40964 Eigenvalues --- 0.41861 0.42736 0.43079 0.44297 0.45128 Eigenvalues --- 0.45220 0.45796 0.46471 0.47054 0.47474 Eigenvalues --- 0.47936 0.48309 0.49542 0.49680 0.50374 Eigenvalues --- 0.50696 0.52274 0.53208 0.55076 0.55810 Eigenvalues --- 0.58897 0.63577 1.22416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 272 271 270 269 268 267 266 265 264 263 RFO step: Lambda=-1.47453126D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20910860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28327 R2 3.24201 0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89424 -0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 -0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 0.00000 0.00000 1.92745 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91589 0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 -0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00000 -0.00000 1.92009 A22 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A23 1.86848 -0.00000 0.00000 -0.00000 -0.00000 1.86848 A24 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A26 1.92634 -0.00000 0.00000 -0.00000 -0.00000 1.92634 A27 1.93710 -0.00000 0.00000 -0.00000 -0.00000 1.93710 A28 1.92198 0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 -0.00000 0.00000 -0.00000 -0.00000 1.91513 A31 1.90900 0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 0.00000 0.00000 1.89275 A33 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00000 0.00000 1.98950 A46 2.08478 -0.00000 0.00000 -0.00000 -0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A54 2.09212 -0.00000 0.00000 -0.00000 -0.00000 2.09212 A55 2.10267 0.00000 0.00000 0.00000 0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 0.00000 0.00000 0.00000 0.00000 2.09466 A58 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 -0.00000 0.00000 -0.00000 -0.00000 2.08876 A62 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A63 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 -0.00000 0.00000 -0.00000 -0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 -0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00000 0.00000 2.10436 A72 2.07358 -0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00000 -0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 -0.00000 0.00000 -0.00000 -0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00000 -0.00000 3.14457 D1 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 -0.00000 0.00000 -0.00000 -0.00000 3.13027 D3 0.00785 0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 -0.00000 0.00000 0.00000 0.00000 -0.94570 D7 -3.04306 0.00000 0.00000 0.00001 0.00001 -3.04305 D8 0.00975 0.00000 0.00000 0.00000 0.00000 0.00975 D9 3.06966 0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 -0.00000 -0.00000 -0.01215 D11 3.13150 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.185762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932650 6.655188 2 9 0 -2.048454 10.786326 2.831785 3 9 0 2.369584 9.510061 -0.033304 4 8 0 1.063259 8.401864 4.432471 5 7 0 1.116160 11.122831 5.115052 6 7 0 2.082064 10.826788 6.007282 7 7 0 2.796600 12.409255 4.554803 8 7 0 -0.504010 7.371630 6.474172 9 7 0 3.790338 4.335409 11.992562 10 6 0 3.063913 11.625414 5.630485 11 6 0 1.562598 12.059145 4.254262 12 6 0 -0.124545 10.393504 5.118206 13 6 0 -0.076255 9.167878 4.167954 14 6 0 -1.366546 8.305737 4.350766 15 6 0 -1.345549 7.084255 3.427063 16 6 0 -1.491309 7.859256 5.778578 17 6 0 -2.204455 7.262019 8.025257 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001857 4.798004 11.275759 20 6 0 0.115777 6.469315 8.673838 21 6 0 -0.119566 6.404963 10.053563 22 6 0 0.820879 5.856421 10.908801 23 6 0 2.028331 5.364752 10.395355 24 6 0 2.278109 5.434445 9.019403 25 6 0 1.328995 5.981832 8.171420 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163761 9.344266 1.971468 28 6 0 1.277955 9.821955 0.674979 29 6 0 0.301311 10.612546 0.089009 30 6 0 -0.827806 10.929824 0.836439 31 6 0 -0.939403 10.449647 2.130139 32 1 0 4.007948 11.647163 6.157358 33 1 0 0.960231 12.445483 3.443399 34 1 0 0.944307 8.018627 5.319621 35 1 0 -2.230678 8.930542 4.106711 36 1 0 -2.751816 7.052553 8.932892 37 1 0 -1.038885 6.806140 10.468495 38 1 0 0.634309 5.812745 11.976570 39 1 0 3.215036 5.056885 8.623786 40 1 0 1.516976 6.032237 7.104693 41 1 0 1.949470 8.739796 2.406813 42 1 0 0.429795 10.968732 -0.926752 43 1 0 -1.624429 11.544376 0.431902 44 1 0 -0.941870 11.060915 4.837147 45 1 0 -0.279912 10.058414 6.145530 46 1 0 -0.449793 6.490515 3.621300 47 1 0 -2.227588 6.459939 3.592028 48 1 0 -1.333196 7.398124 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422772 3.916801 5.538743 2.805775 0.000000 6 N 5.875159 5.210240 6.189113 3.065656 1.347844 7 N 7.611282 5.392332 5.444116 4.367908 2.189211 8 N 2.554530 5.226131 7.428168 2.772410 4.306236 9 N 9.348537 12.634305 13.168790 9.007108 10.025989 10 C 7.164596 5.888386 6.085665 3.978584 2.076536 11 C 6.596577 4.084509 5.052948 3.695511 1.347943 12 C 4.077573 3.013878 5.791305 2.418210 1.439193 13 C 4.024878 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720677 3.814939 5.626801 2.923918 5.021893 16 C 1.737434 4.190673 7.170051 2.938069 4.229667 17 C 1.715597 6.278313 9.534984 4.988518 5.865291 18 C 2.543125 6.299273 8.794429 4.084574 5.260347 19 C 8.189818 11.518087 12.267769 7.973491 9.028488 20 C 3.982412 7.579582 9.494215 4.756224 5.943142 21 C 4.703171 8.664354 10.843541 6.081394 6.940762 22 C 6.076481 9.888135 11.639469 6.962821 7.835163 23 C 6.764797 10.159785 11.227510 6.761020 7.865692 24 C 6.291201 9.254642 9.928269 5.596551 6.996557 25 C 4.975423 7.937381 8.991592 4.461716 5.984693 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629547 29 C 7.818349 3.615856 2.346953 4.932884 5.117175 30 C 6.893054 2.343497 3.604925 4.785202 4.703487 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937946 6.962792 6.750981 4.709393 3.118294 33 H 6.803113 3.489852 4.763449 4.164100 2.137322 34 H 4.155319 4.775574 5.736689 0.973682 3.115680 35 H 2.840153 2.258889 6.215946 3.351961 4.126041 36 H 2.453374 7.187439 10.614177 6.052208 6.790015 37 H 4.428949 8.670666 11.367350 6.587787 7.206760 38 H 6.778183 10.749922 12.685362 7.987551 8.689627 39 H 7.116375 9.699386 9.771938 5.778075 7.315202 40 H 4.911493 7.319248 7.985813 3.600244 5.480280 41 H 6.564640 4.511350 2.593063 2.236707 3.702407 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157460 2.306817 6.090334 3.354826 2.077632 45 H 3.481520 3.826030 6.745259 2.735478 2.035654 46 H 4.211271 4.651134 5.515676 2.569159 5.112910 47 H 3.483170 4.396326 6.601535 3.912428 5.936566 48 H 4.615691 3.492192 4.898572 3.310918 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321050 0.000000 9 N 8.993319 11.022467 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702984 0.000000 11 C 2.204910 1.317445 5.583159 11.157966 2.082320 12 C 2.418122 3.593573 3.333821 9.964115 3.456342 13 C 3.285339 4.348503 2.954340 9.976362 4.247251 14 C 4.581775 5.849127 2.474951 10.037630 5.682157 15 C 5.693208 6.839943 3.174216 10.358633 6.702280 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929084 7.971740 2.304212 7.761579 7.247748 18 C 5.119834 7.256053 1.376536 6.859498 6.414665 19 C 8.059101 10.156010 6.478417 1.161681 8.859261 20 C 5.473973 7.709485 2.456998 5.391649 6.673745 21 C 6.385303 8.648232 3.727503 4.830126 7.546606 22 C 7.093660 9.338972 4.870022 3.507948 8.134685 23 C 7.006561 9.182990 5.080943 2.591387 7.935509 24 C 6.179699 8.297558 4.239230 3.512035 7.101434 25 C 5.359497 7.519678 2.858687 4.834258 6.427777 26 C 4.036586 4.305299 4.417425 11.320623 4.632349 27 C 4.396470 4.328272 5.191059 11.506949 4.711966 28 C 5.485411 4.904430 6.542945 12.825831 5.567688 29 C 6.184087 5.421987 7.205719 13.902170 6.274219 30 C 5.934271 5.399191 6.674550 13.757640 6.213871 31 C 4.929882 4.865879 5.341758 12.530832 5.446227 32 H 2.098706 2.148565 6.224011 9.357281 1.081327 33 H 3.232983 2.146807 6.088807 12.119034 3.143459 34 H 3.106950 4.826340 1.961941 8.135977 4.195031 35 H 5.080124 6.129907 3.319105 10.934099 6.133264 36 H 6.794883 8.868306 3.346602 7.716491 8.101830 37 H 6.768187 9.004311 4.069458 5.634597 7.966474 38 H 7.928999 10.162287 5.831147 3.484723 8.942198 39 H 6.435954 8.413624 4.879568 3.492872 7.219991 40 H 4.950894 6.986110 2.505177 5.651431 5.987481 41 H 4.163712 4.335484 4.943162 10.708595 4.467756 42 H 7.129584 6.142012 8.281595 14.906472 7.096983 43 H 6.733342 6.106703 7.428067 14.660757 7.000885 44 H 3.250878 3.984206 4.059852 10.900743 4.122420 45 H 2.487658 4.185904 2.716070 9.138245 3.728529 46 H 5.559359 6.814835 2.986332 9.628147 6.538359 47 H 6.593627 7.846258 3.479749 10.549788 7.670556 48 H 6.047745 6.848022 4.177152 11.314933 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511769 1.501186 2.480221 17 C 7.171018 4.752175 4.800033 3.910668 4.681101 18 C 6.593313 4.336873 4.250168 3.666146 4.352802 19 C 10.202796 8.888164 8.893339 8.907450 9.258991 20 C 7.271324 5.300899 5.255675 4.925311 5.481084 21 C 8.272323 6.345568 6.501997 6.139202 6.773107 22 C 9.127256 7.416868 7.563704 7.334289 7.885264 23 C 9.096418 7.600757 7.594312 7.530713 7.930754 24 C 8.191775 6.751619 6.558820 6.582098 6.864914 25 C 7.234115 5.558574 5.305974 5.221482 5.556748 26 C 3.230168 2.504412 1.521249 2.531927 2.999772 27 C 3.569424 3.558453 2.528498 3.625197 3.677368 28 C 4.230521 4.694245 3.802969 4.775323 4.685268 29 C 4.586156 5.051946 4.343663 5.125006 5.128702 30 C 4.320985 4.372155 3.842951 4.418887 4.665596 31 C 3.655461 3.097691 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175451 6.581344 7.545499 33 H 1.081481 2.862226 3.513115 4.834740 5.836065 34 H 4.224105 2.612097 1.920590 2.522133 3.114204 35 H 4.919235 2.756661 2.168322 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682671 37 H 8.542744 6.506212 6.797153 6.307358 7.053592 38 H 9.975634 8.282293 8.528559 8.268696 8.867393 39 H 8.417537 7.205650 6.898355 7.057240 7.205213 40 H 6.667132 5.065705 4.582038 4.589947 4.777631 41 H 3.818484 3.793144 2.718168 3.868246 3.826078 42 H 5.414347 6.097516 5.427263 6.178234 6.098910 43 H 5.003256 5.053277 4.690700 5.090460 5.379725 44 H 2.758365 1.091995 2.186480 2.829827 4.238528 45 H 3.312803 1.091704 2.178380 2.733831 4.167886 46 H 5.954830 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453571 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226896 5.739581 10.265876 6.742931 27 C 4.873268 7.233877 6.554315 10.517458 7.367861 28 C 6.129252 8.526842 7.908903 11.857000 8.750577 29 C 6.570030 8.971562 8.541870 12.893612 9.534153 30 C 5.856053 8.187005 7.939919 12.698226 9.067046 31 C 4.508418 6.820098 6.580716 11.450632 7.731523 32 H 6.688314 7.830228 6.908313 8.609369 6.949229 33 H 5.700578 7.607690 7.159495 11.135440 7.986563 34 H 2.483599 4.219907 3.197893 7.076828 3.786502 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211996 6.608840 2.937748 37 H 4.827946 2.745140 2.728079 4.583872 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407051 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026021 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286033 9.762349 6.913257 42 H 7.636814 10.040789 9.621039 13.913830 10.607294 43 H 6.494981 8.736936 8.632565 13.583273 9.834332 44 H 3.382129 5.117594 4.973204 9.809830 6.076315 45 H 2.537407 3.880343 3.478097 8.047433 4.408010 46 H 2.758995 4.803009 4.190970 8.565583 5.084138 47 H 2.698368 4.505262 4.412777 9.441866 5.596091 48 H 3.433132 5.713486 5.405731 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050685 9.006034 7.897747 6.689878 27 C 8.695210 9.599924 9.356596 8.136453 7.054974 28 C 10.079024 10.984784 10.719861 9.480504 8.422931 29 C 10.824658 11.830409 11.693704 10.510586 9.371500 30 C 10.292295 11.397809 11.423678 10.334738 9.106940 31 C 8.933770 10.062863 10.147778 9.108601 7.848826 32 H 7.726412 8.140412 7.832508 7.055602 6.582493 33 H 9.019318 9.958282 9.980344 9.054462 8.016792 34 H 5.113310 5.994105 5.829342 4.705891 3.525517 35 H 6.797086 8.064158 8.390533 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258640 9.048280 8.672598 7.399980 6.420440 42 H 11.903659 12.898410 12.733814 11.531288 10.414147 43 H 11.011564 12.169543 12.280098 11.238606 9.978214 44 H 7.040246 8.188957 8.494824 7.714707 6.486238 45 H 5.352209 6.446490 6.739396 6.015290 4.828182 46 H 6.441302 7.424577 7.300428 6.139727 4.911866 47 H 6.796926 7.949373 8.099230 7.128067 5.817963 48 H 7.831939 8.930474 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390674 7.185711 7.225736 33 H 3.025406 3.438830 3.827270 3.878887 3.505787 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031457 4.988177 5.038059 4.081649 36 H 7.280634 8.309339 9.596966 10.010465 9.180827 37 H 8.314897 9.137462 10.505991 11.136364 10.479782 38 H 10.029710 10.623278 12.008913 12.824316 12.346044 39 H 8.121708 8.175738 9.467930 10.592336 10.558350 40 H 5.868461 6.119174 7.467282 8.466221 8.293091 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715345 3.948757 4.877119 4.928626 4.004480 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670068 4.771206 5.480181 5.254123 47 H 4.008766 4.737806 5.665788 5.992547 5.434384 48 H 2.662392 3.192076 3.949804 4.272449 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822237 4.808068 0.000000 35 H 2.807474 7.106732 4.793402 3.518987 0.000000 36 H 7.816811 8.631827 8.543859 5.258360 5.204848 37 H 9.100178 8.215347 9.227710 5.649255 6.812177 38 H 10.996802 8.904218 10.812698 7.019757 8.936637 39 H 9.407906 7.081225 9.301179 4.984539 8.066287 40 H 7.091791 6.215286 7.405725 2.731332 5.606512 41 H 3.368342 5.172688 3.973062 3.164632 4.516600 42 H 3.389504 7.965428 4.643315 6.927122 6.047156 43 H 2.133472 8.032128 4.069592 6.551268 4.550153 44 H 2.775166 5.156291 2.734511 3.611919 2.594813 45 H 4.087953 4.572746 3.812816 2.518247 3.038810 46 H 4.258874 7.272830 6.122210 2.676366 3.059560 47 H 4.440080 8.507062 6.783142 3.933828 2.523646 48 H 3.086975 7.800565 5.644994 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313640 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299330 4.955672 4.297981 0.000000 40 H 4.754570 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812492 10.093440 7.335956 5.439486 42 H 11.075725 12.220305 13.896825 11.572393 9.489734 43 H 9.680615 11.114268 13.085598 11.515856 9.207510 44 H 6.009825 7.058655 8.999944 8.225988 6.039477 45 H 4.786951 5.462725 7.270663 6.585720 4.512084 46 H 5.816202 6.879733 8.452525 6.364835 4.026440 47 H 5.399151 6.987036 8.883122 7.543825 5.152038 48 H 6.713364 8.115237 9.923417 8.071541 5.684158 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925580 4.483950 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505810 6.443049 6.090448 4.754890 4.373843 47 H 4.904110 6.914498 6.016785 4.936838 4.823156 48 H 3.546362 5.176246 4.590448 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087148890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712995024 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000015 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000127 -0.000000749 -0.000000761 2 9 -0.000000195 -0.000000292 -0.000000134 3 9 0.000000719 0.000000859 0.000000468 4 8 0.000000183 0.000000220 0.000000110 5 7 -0.000000717 0.000000221 0.000000362 6 7 -0.000000351 0.000000318 0.000000634 7 7 -0.000000812 0.000000521 0.000000939 8 7 -0.000000178 -0.000000193 -0.000000280 9 7 -0.000000342 0.000000380 0.000000179 10 6 -0.000000691 0.000000650 0.000000538 11 6 -0.000000316 0.000000593 0.000000316 12 6 -0.000000513 -0.000000351 -0.000000020 13 6 0.000000004 0.000000137 -0.000000081 14 6 0.000000326 -0.000000225 -0.000000277 15 6 0.000000638 -0.000000244 -0.000000414 16 6 0.000000325 -0.000000510 -0.000000322 17 6 -0.000000266 -0.000000838 -0.000000415 18 6 0.000000210 -0.000000362 -0.000000680 19 6 -0.000000139 0.000000164 0.000000271 20 6 -0.000000130 -0.000000267 -0.000000203 21 6 -0.000000283 -0.000000521 -0.000000088 22 6 -0.000000227 -0.000000341 -0.000000101 23 6 -0.000000243 0.000000018 0.000000129 24 6 0.000000071 0.000000184 0.000000188 25 6 0.000000140 0.000000017 -0.000000073 26 6 0.000000136 0.000000041 0.000000128 27 6 0.000000433 0.000000483 0.000000158 28 6 0.000000445 0.000000689 0.000000137 29 6 0.000000511 0.000000356 0.000000225 30 6 0.000000398 0.000000094 -0.000000168 31 6 0.000000430 -0.000000144 -0.000000240 32 1 -0.000000953 0.000000747 0.000000819 33 1 -0.000000571 0.000000262 0.000000402 34 1 0.000000180 0.000000135 0.000000106 35 1 0.000000169 -0.000000529 -0.000000405 36 1 -0.000000394 -0.000000954 -0.000000499 37 1 -0.000000567 -0.000000618 -0.000000341 38 1 -0.000000542 -0.000000395 -0.000000174 39 1 0.000000211 0.000000419 0.000000268 40 1 0.000000264 0.000000145 0.000000041 41 1 0.000000486 0.000000565 0.000000294 42 1 0.000000565 0.000000437 0.000000296 43 1 0.000000235 -0.000000107 -0.000000099 44 1 -0.000000428 -0.000000215 -0.000000022 45 1 -0.000000439 -0.000000128 0.000000019 46 1 0.000000771 -0.000000044 -0.000000274 47 1 0.000000795 -0.000000470 -0.000000632 48 1 0.000000778 -0.000000160 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000954 RMS 0.000000418 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 0.000000059 Search for a local minimum. Step number 273 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 228 229 230 231 232 233 234 235 236 238 239 240 241 242 243 244 245 246 247 248 249 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 270 271 272 273 DE= 8.19D-12 DEPred=-1.19D-11 R=-6.90D-01 Trust test=-6.90D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00000 0.00034 0.00160 0.00169 0.00428 Eigenvalues --- 0.00478 0.00600 0.00757 0.00925 0.01104 Eigenvalues --- 0.01266 0.01438 0.01533 0.01800 0.01838 Eigenvalues --- 0.01891 0.01915 0.01987 0.02042 0.02065 Eigenvalues --- 0.02106 0.02155 0.02164 0.02180 0.02198 Eigenvalues --- 0.02241 0.02292 0.02316 0.02465 0.02526 Eigenvalues --- 0.02649 0.02805 0.03300 0.03583 0.03936 Eigenvalues --- 0.04381 0.04531 0.04763 0.04911 0.05144 Eigenvalues --- 0.05208 0.05464 0.05531 0.05760 0.06263 Eigenvalues --- 0.06582 0.07112 0.07490 0.08846 0.09251 Eigenvalues --- 0.10031 0.11088 0.11943 0.12626 0.12963 Eigenvalues --- 0.13211 0.13930 0.14264 0.14460 0.14846 Eigenvalues --- 0.15139 0.15312 0.15531 0.15671 0.15980 Eigenvalues --- 0.16113 0.16823 0.17517 0.18286 0.18535 Eigenvalues --- 0.19197 0.20105 0.20480 0.20867 0.21311 Eigenvalues --- 0.21533 0.21750 0.22007 0.22122 0.22598 Eigenvalues --- 0.23428 0.24089 0.24588 0.24793 0.25165 Eigenvalues --- 0.25800 0.26575 0.27040 0.28186 0.28978 Eigenvalues --- 0.29953 0.30577 0.31452 0.32394 0.32802 Eigenvalues --- 0.32995 0.33769 0.33964 0.34237 0.34336 Eigenvalues --- 0.34537 0.35210 0.35343 0.35690 0.35732 Eigenvalues --- 0.35808 0.36290 0.36374 0.36686 0.37060 Eigenvalues --- 0.37466 0.37649 0.38658 0.39074 0.40497 Eigenvalues --- 0.41108 0.42336 0.42923 0.43492 0.44007 Eigenvalues --- 0.44926 0.45540 0.46135 0.46340 0.46845 Eigenvalues --- 0.47695 0.48241 0.49291 0.51248 0.51339 Eigenvalues --- 0.52165 0.54346 0.55463 0.57603 0.59486 Eigenvalues --- 0.63765 1.05823 1.42600 Eigenvalue 1 is 6.56D-07 Eigenvector: D18 D73 D19 D17 D74 1 -0.28221 -0.27911 -0.27673 -0.27020 -0.25169 D75 D76 D65 D63 D13 1 -0.23509 -0.20767 0.18554 0.18489 0.17948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 273 272 271 270 269 268 267 266 265 264 RFO step: Lambda=-1.67341057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64241 R6 1.83999 0.00000 0.00000 0.00001 0.00001 1.84000 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00001 0.00001 2.54725 R9 2.71968 0.00000 0.00000 0.00001 0.00001 2.71969 R10 2.49545 -0.00000 0.00000 -0.00001 -0.00001 2.49543 R11 2.56541 -0.00000 0.00000 0.00001 0.00001 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00001 -0.00001 2.60126 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 -0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04371 R18 2.93210 -0.00000 0.00000 -0.00001 -0.00001 2.93209 R19 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00001 -0.00001 2.06302 R21 2.95279 -0.00000 0.00000 -0.00001 -0.00001 2.95278 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00001 -0.00001 2.06721 R26 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06576 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 -0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64776 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05126 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00001 0.00001 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00001 0.00001 2.63423 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00001 -0.00001 2.62815 R49 2.04854 -0.00000 0.00000 -0.00001 -0.00001 2.04854 R50 2.61622 0.00000 0.00000 -0.00001 -0.00001 2.61621 R51 2.04923 -0.00000 0.00000 -0.00001 -0.00001 2.04922 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00001 0.00001 1.86338 A3 1.91554 -0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 0.00000 0.00000 -0.00002 -0.00002 2.10020 A5 2.26390 0.00000 0.00000 0.00001 0.00001 2.26391 A6 1.78351 -0.00000 0.00000 -0.00001 -0.00001 1.78350 A7 1.78416 0.00000 0.00000 -0.00001 -0.00001 1.78416 A8 1.96240 0.00000 0.00000 -0.00000 -0.00000 1.96239 A9 2.01405 0.00000 0.00000 0.00001 0.00001 2.01406 A10 2.12029 -0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00002 -0.00002 2.14881 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92744 A13 2.14417 -0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21156 0.00000 0.00000 -0.00000 -0.00000 2.21156 A15 1.95209 0.00000 0.00000 -0.00001 -0.00001 1.95208 A16 1.91235 -0.00000 0.00000 0.00001 0.00001 1.91237 A17 1.85490 -0.00000 0.00000 -0.00002 -0.00002 1.85488 A18 1.92671 0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00001 0.00001 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00001 -0.00001 3.13379 D122 0.00103 0.00000 0.00000 -0.00001 -0.00001 0.00102 D123 -0.00786 -0.00000 0.00000 -0.00001 -0.00001 -0.00786 D124 -3.14062 0.00000 0.00000 -0.00001 -0.00001 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000903 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-1.862061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989658 7.932477 6.655111 2 9 0 -2.048494 10.786344 2.831825 3 9 0 2.369581 9.510255 -0.033283 4 8 0 1.063203 8.401793 4.432422 5 7 0 1.116190 11.122681 5.115114 6 7 0 2.082036 10.826548 6.007379 7 7 0 2.796786 12.408918 4.554889 8 7 0 -0.504043 7.371598 6.474125 9 7 0 3.790489 4.335887 11.992634 10 6 0 3.063969 11.625068 5.630602 11 6 0 1.562758 12.058927 4.254308 12 6 0 -0.124561 10.393426 5.118218 13 6 0 -0.076305 9.167831 4.167933 14 6 0 -1.366601 8.305701 4.350726 15 6 0 -1.345619 7.084245 3.426991 16 6 0 -1.491359 7.859183 5.778527 17 6 0 -2.204509 7.261858 8.025179 18 6 0 -0.879907 7.033753 7.754523 19 6 0 3.001961 4.798346 11.275796 20 6 0 0.115762 6.469315 8.673794 21 6 0 -0.119562 6.405060 10.053528 22 6 0 0.820917 5.856619 10.908794 23 6 0 2.028379 5.364961 10.395363 24 6 0 2.278134 5.434552 9.019399 25 6 0 1.328986 5.981835 8.171388 26 6 0 0.036555 9.654015 2.730892 27 6 0 1.163726 9.344321 1.971459 28 6 0 1.277939 9.822098 0.675002 29 6 0 0.301300 10.612722 0.089070 30 6 0 -0.827823 10.929953 0.836502 31 6 0 -0.939437 10.449700 2.130169 32 1 0 4.007988 11.646735 6.157501 33 1 0 0.960464 12.445309 3.443411 34 1 0 0.944286 8.018572 5.319587 35 1 0 -2.230732 8.930512 4.106695 36 1 0 -2.751868 7.052342 8.932806 37 1 0 -1.038886 6.806251 10.468438 38 1 0 0.634372 5.813025 11.976571 39 1 0 3.215074 5.057001 8.623803 40 1 0 1.516948 6.032175 7.104656 41 1 0 1.949431 8.739826 2.406779 42 1 0 0.429798 10.968971 -0.926664 43 1 0 -1.624439 11.544528 0.431994 44 1 0 -0.941850 11.060885 4.837163 45 1 0 -0.279955 10.058322 6.145530 46 1 0 -0.449862 6.490497 3.621211 47 1 0 -2.227659 6.459923 3.591933 48 1 0 -1.333264 7.398147 2.380170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862907 0.000000 3 F 8.714669 5.418177 0.000000 4 O 4.646105 4.234460 4.783078 0.000000 5 N 5.422821 3.916856 5.538673 2.805727 0.000000 6 N 5.875141 5.210282 6.189096 3.065607 1.347846 7 N 7.611333 5.392443 5.443902 4.367763 2.189214 8 N 2.554529 5.226104 7.428185 2.772384 4.306123 9 N 9.348529 12.634181 13.168741 9.007024 10.025604 10 C 7.164583 5.888454 6.085573 3.978467 2.076527 11 C 6.596662 4.084614 5.052735 3.695390 1.347949 12 C 4.077633 3.013884 5.791261 2.418202 1.439197 13 C 4.024895 2.879983 4.873379 1.398301 2.478031 14 C 2.843202 2.987579 5.884688 2.433076 3.831960 15 C 3.720635 3.814943 5.626876 2.923910 5.021875 16 C 1.737433 4.190671 7.170079 2.938062 4.229639 17 C 1.715598 6.278318 9.535010 4.988517 5.865278 18 C 2.543121 6.299245 8.794439 4.084552 5.260249 19 C 8.189811 11.517980 12.267732 7.973417 9.028142 20 C 3.982406 7.579534 9.494219 4.756190 5.942968 21 C 4.703157 8.664261 10.843515 6.081340 6.940531 22 C 6.076470 9.888030 11.639436 6.962758 7.834879 23 C 6.764786 10.159695 11.227491 6.760960 7.865397 24 C 6.291194 9.254591 9.928281 5.596511 6.996311 25 C 4.975418 7.937355 8.991619 4.461693 5.984513 26 C 5.246061 2.374823 3.619992 2.348888 3.001184 27 C 6.417204 3.624641 2.345338 2.637196 3.612117 28 C 7.585826 4.080050 1.338132 4.022634 4.629500 29 C 7.818377 3.615852 2.346953 4.932891 5.117149 30 C 6.893084 2.343496 3.604922 4.785208 4.703493 31 C 5.569104 1.354864 4.063581 3.674896 3.686245 32 H 7.937908 6.962857 6.750906 4.709278 3.118285 33 H 6.803244 3.489990 4.763145 4.163979 2.137331 34 H 4.155352 4.775590 5.736707 0.973685 3.115582 35 H 2.840153 2.258897 6.215980 3.351962 4.126063 36 H 2.453380 7.187452 10.614204 6.052209 6.790016 37 H 4.428923 8.670543 11.367297 6.587718 7.206526 38 H 6.778171 10.749793 12.685308 7.987477 8.689315 39 H 7.116377 9.699358 9.771974 5.778050 7.314964 40 H 4.911491 7.319262 7.985875 3.600251 5.480159 41 H 6.564659 4.511353 2.593066 2.236716 3.702346 42 H 8.854168 4.505721 2.586260 5.975902 6.082585 43 H 7.323792 2.552226 4.506323 5.753576 5.442483 44 H 4.157570 2.306819 6.090261 3.354821 2.077645 45 H 3.481577 3.826015 6.745232 2.735489 2.035642 46 H 4.211225 4.651135 5.515753 2.569141 5.112866 47 H 3.483119 4.396337 6.601616 3.912424 5.936558 48 H 4.615655 3.492195 4.898655 3.310906 5.229904 6 7 8 9 10 6 N 0.000000 7 N 2.263733 0.000000 8 N 4.340776 6.320881 0.000000 9 N 8.992818 11.021857 7.623155 0.000000 10 C 1.320526 1.357559 5.615537 9.702342 0.000000 11 C 2.204918 1.317447 5.583038 11.157501 2.082319 12 C 2.418113 3.593580 3.333756 9.963884 3.456328 13 C 3.285322 4.348452 2.954308 9.976258 4.247204 14 C 4.581732 5.849091 2.474950 10.037617 5.682098 15 C 5.693159 6.839870 3.174248 10.358731 6.702197 16 C 4.650460 6.370680 1.302454 8.884067 5.912257 17 C 5.928997 7.971706 2.304213 7.761572 7.247653 18 C 5.119659 7.255903 1.376529 6.859494 6.414466 19 C 8.058641 10.155466 6.478405 1.161681 8.858679 20 C 5.473708 7.709225 2.456993 5.391644 6.673434 21 C 6.384976 8.647914 3.727485 4.830125 7.546233 22 C 7.093271 9.338565 4.870007 3.507947 8.134224 23 C 7.006156 9.182533 5.080932 2.591389 7.935007 24 C 6.179348 8.297146 4.239231 3.512037 7.100984 25 C 5.359223 7.519368 2.858695 4.834259 6.427429 26 C 4.036606 4.305268 4.417405 11.320529 4.632343 27 C 4.396469 4.328135 5.191059 11.506878 4.711906 28 C 5.485411 4.904290 6.542954 12.825764 5.567637 29 C 6.184102 5.421928 7.205719 13.902083 6.274214 30 C 5.934301 5.399215 6.674542 13.757535 6.213906 31 C 4.929915 4.865918 5.341744 12.530727 5.446263 32 H 2.098699 2.148557 6.223783 9.356527 1.081325 33 H 3.232993 2.146809 6.088723 12.118621 3.143459 34 H 3.106809 4.826143 1.961936 8.135883 4.194830 35 H 5.080109 6.129936 3.319095 10.934061 6.133252 36 H 6.794806 8.868293 3.346603 7.716483 8.101749 37 H 6.767865 9.004017 4.069424 5.634601 7.966121 38 H 7.928581 10.161850 5.831127 3.484719 8.941706 39 H 6.435615 8.413187 4.879581 3.492868 7.219529 40 H 4.950693 6.985854 2.505201 5.651434 5.987200 41 H 4.163690 4.335277 4.943166 10.708538 4.467645 42 H 7.129595 6.141946 8.281596 14.906385 7.096975 43 H 6.733377 6.106772 7.428054 14.660640 7.000942 44 H 3.250878 3.984253 4.059822 10.900523 4.122431 45 H 2.487621 4.185902 2.716003 9.138019 3.728494 46 H 5.559285 6.814704 2.986368 9.628272 6.538233 47 H 6.593578 7.846201 3.479804 10.549948 7.670478 48 H 6.047714 6.847959 4.177174 11.315022 6.911428 11 12 13 14 15 11 C 0.000000 12 C 2.523348 0.000000 13 C 3.324520 1.551597 0.000000 14 C 4.762054 2.547607 1.562545 0.000000 15 C 5.821562 3.911766 2.549800 1.531562 0.000000 16 C 5.411906 2.954070 2.511763 1.501186 2.480220 17 C 7.171029 4.752192 4.800035 3.910666 4.681087 18 C 6.593216 4.336825 4.250141 3.666137 4.352812 19 C 10.202384 8.887959 8.893247 8.907439 9.259078 20 C 7.271136 5.300803 5.255631 4.925305 5.481123 21 C 8.272084 6.345421 6.501923 6.139176 6.773145 22 C 9.126946 7.416691 7.563619 7.334268 7.885323 23 C 9.096073 7.600584 7.594235 7.530703 7.930827 24 C 8.191471 6.751488 6.558771 6.582105 6.864991 25 C 7.233894 5.558487 5.305946 5.221494 5.556809 26 C 3.230123 2.504398 1.521249 2.531929 2.999780 27 C 3.569274 3.558426 2.528502 3.625218 3.677408 28 C 4.230362 4.694208 3.802973 4.775354 4.685332 29 C 4.586065 5.051908 4.343664 5.125032 5.128763 30 C 4.320979 4.372131 3.842952 4.418908 4.665642 31 C 3.655484 3.097680 2.557472 3.116099 3.629465 32 H 3.125891 4.441718 5.175404 6.581273 7.545404 33 H 1.081482 2.862251 3.513073 4.834750 5.836034 34 H 4.223956 2.612071 1.920602 2.522169 3.114250 35 H 4.919282 2.756674 2.168323 1.093920 2.157342 36 H 8.097546 5.711100 5.859859 4.948265 5.682653 37 H 8.542516 6.506049 6.797058 6.307309 7.053605 38 H 9.975296 8.282092 8.528459 8.268666 8.867451 39 H 8.417221 7.205534 6.898325 7.057265 7.205311 40 H 6.666958 5.065669 4.582045 4.589979 4.777695 41 H 3.818287 3.793117 2.718172 3.868264 3.826113 42 H 5.414247 6.097472 5.427261 6.178261 6.098976 43 H 5.003291 5.053253 4.690698 5.090476 5.379766 44 H 2.758419 1.091996 2.186479 2.829853 4.238547 45 H 3.312814 1.091701 2.178380 2.733826 4.167881 46 H 5.954736 4.192816 2.758000 2.160456 1.092080 47 H 6.793737 4.714341 3.506118 2.173496 1.093151 48 H 5.798467 4.234332 2.812085 2.169760 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431631 0.000000 18 C 2.227054 1.371079 0.000000 19 C 7.731662 6.613828 5.697833 0.000000 20 C 3.591259 2.536234 1.467994 4.229976 0.000000 21 C 4.719314 3.032376 2.501759 3.717441 1.401132 22 C 5.972982 4.409437 3.771985 2.451853 2.422368 23 C 6.318613 5.208967 4.268141 1.429711 2.800269 24 C 5.530928 4.941823 3.759066 2.453571 2.421989 25 C 4.147838 3.761040 2.481837 3.719790 1.400699 26 C 3.852794 6.226899 5.739560 10.265794 6.742898 27 C 4.873282 7.233892 6.554311 10.517399 7.367848 28 C 6.129275 8.526863 7.908906 11.856946 8.750570 29 C 6.570048 8.971578 8.541864 12.893540 9.534135 30 C 5.856067 8.187018 7.939905 12.698137 9.067016 31 C 4.508427 6.820109 6.580699 11.450542 7.731489 32 H 6.688198 7.830103 6.908082 8.608686 6.948873 33 H 5.700592 7.607748 7.159441 11.135080 7.986421 34 H 2.483626 4.219924 3.197884 7.076743 3.786469 35 H 2.118830 4.259062 4.327710 9.790397 5.694024 36 H 3.491325 1.080409 2.211998 6.608831 2.937739 37 H 4.827905 2.745135 2.728070 4.583879 2.160437 38 H 6.864491 5.076599 4.648538 2.669482 3.407053 39 H 6.172385 5.881465 4.629478 2.673085 3.406298 40 H 3.761182 4.026007 2.677760 4.596303 2.148629 41 H 4.897270 7.141851 6.286033 9.762302 6.913251 42 H 7.636833 10.040805 9.621033 13.913758 10.607276 43 H 6.494991 8.736946 8.632547 13.583173 9.834295 44 H 3.382162 5.117652 4.973190 9.809640 6.076248 45 H 2.537401 3.880361 3.478048 8.047232 4.407911 46 H 2.758991 4.802991 4.190982 8.565694 5.084188 47 H 2.698381 4.505254 4.412808 9.442008 5.596161 48 H 3.433130 5.713473 5.405736 10.231583 6.524730 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410873 1.401179 0.000000 24 C 2.785723 2.423104 1.400178 0.000000 25 C 2.412438 2.786970 2.411587 1.385469 0.000000 26 C 8.012557 9.050609 9.005969 7.897713 6.689864 27 C 8.695166 9.599872 9.356554 8.136440 7.054980 28 C 10.078983 10.984734 10.719825 9.480502 8.422947 29 C 10.824600 11.830340 11.693651 10.510570 9.371506 30 C 10.292223 11.397724 11.423609 10.334708 9.106934 31 C 8.933696 10.062777 10.147706 9.108565 7.848814 32 H 7.725986 8.139881 7.831923 7.055074 6.582089 33 H 9.019130 9.958025 9.980051 9.054204 8.016612 34 H 5.113256 5.994038 5.829272 4.705838 3.525487 35 H 6.797041 8.064113 8.390502 7.529028 6.155324 36 H 2.933262 4.254301 5.276087 5.284474 4.287086 37 H 1.085478 2.134147 3.389805 3.870904 3.400429 38 H 2.148725 1.084826 2.155049 3.404418 3.871743 39 H 3.870552 3.404785 2.154416 1.084849 2.148797 40 H 3.393089 3.871271 3.396394 2.145413 1.084335 41 H 8.258609 9.048242 8.672568 7.399975 6.420451 42 H 11.903600 12.898340 12.733762 11.531275 10.414155 43 H 11.011481 12.169446 12.280019 11.238568 9.978201 44 H 7.040122 8.188799 8.494669 7.714598 6.486177 45 H 5.352055 6.446310 6.739223 6.015163 4.828098 46 H 6.441358 7.424657 7.300524 6.139822 4.911939 47 H 6.797006 7.949481 8.099350 7.128180 5.818050 48 H 7.831967 8.930522 8.926243 7.808794 6.529297 26 27 28 29 30 26 C 0.000000 27 C 1.393974 0.000000 28 C 2.407482 1.386404 0.000000 29 C 2.822841 2.428169 1.386443 0.000000 30 C 2.442105 2.787225 2.384881 1.390759 0.000000 31 C 1.395185 2.381249 2.725464 2.394179 1.384440 32 H 5.611138 5.560026 6.390639 7.185720 7.225778 33 H 3.025328 3.438617 3.827024 3.878720 3.505744 34 H 3.193743 3.607732 4.993616 5.873785 5.631568 35 H 2.748978 4.031478 4.988207 5.038088 4.081676 36 H 7.280642 8.309356 9.596990 10.010485 9.180847 37 H 8.314804 9.137394 10.505923 11.136274 10.479678 38 H 10.029615 10.623207 12.008843 12.824223 12.345934 39 H 8.121695 8.175747 9.467951 10.592346 10.558345 40 H 5.868484 6.119215 7.467336 8.466266 8.293126 41 H 2.144735 1.082705 2.149713 3.405268 3.869828 42 H 3.906592 3.402536 2.144759 1.084039 2.166077 43 H 3.408500 3.871011 3.383728 2.166641 1.084402 44 H 2.715315 3.948709 4.877052 4.928555 4.004426 45 H 3.453027 4.474023 5.692935 6.109495 5.407927 46 H 3.322216 3.670104 4.771270 5.480238 5.254163 47 H 4.008776 4.737846 5.665856 5.992614 5.434437 48 H 2.662396 3.192115 3.949876 4.272521 3.887420 31 32 33 34 35 31 C 0.000000 32 H 6.490710 0.000000 33 H 3.052324 4.158294 0.000000 34 H 4.430709 4.822026 4.807941 0.000000 35 H 2.807495 7.106708 4.793482 3.519017 0.000000 36 H 7.816829 8.631711 8.543943 5.258375 5.204849 37 H 9.100074 8.214951 9.227534 5.649191 6.812104 38 H 10.996693 8.903653 10.812416 7.019680 8.936581 39 H 9.407893 7.080675 9.300905 4.984499 8.066298 40 H 7.091818 6.214956 7.405585 2.731334 5.606535 41 H 3.368344 5.172591 3.972816 3.164645 4.516618 42 H 3.389495 7.965438 4.643138 6.927136 6.047184 43 H 2.133466 8.032192 4.069614 6.551281 4.550176 44 H 2.775133 5.156299 2.734588 3.611912 2.594857 45 H 4.087935 4.572708 3.812846 2.518239 3.038805 46 H 4.258895 7.272688 6.122126 2.676405 3.059553 47 H 4.440112 8.506966 6.783143 3.933880 2.523648 48 H 3.087001 7.800494 5.644954 3.769925 2.476788 36 37 38 39 40 36 H 0.000000 37 H 2.313663 0.000000 38 H 4.718796 2.461860 0.000000 39 H 6.299307 4.955677 4.297982 0.000000 40 H 4.754541 4.294940 4.956059 2.478387 0.000000 41 H 8.218202 8.812440 10.093387 7.335969 5.439528 42 H 11.075745 12.220214 13.896730 11.572406 9.489782 43 H 9.680632 11.114152 13.085474 11.515843 9.207539 44 H 6.009898 7.058512 8.999759 8.225891 6.039465 45 H 4.786980 5.462552 7.270459 6.585612 4.512055 46 H 5.816179 6.879765 8.452607 6.364951 4.026511 47 H 5.399137 6.987092 8.883234 7.543955 5.152114 48 H 6.713349 8.115238 9.923462 8.071635 5.684220 41 42 43 44 45 41 H 0.000000 42 H 4.288381 0.000000 43 H 4.953653 2.529250 0.000000 44 H 4.433237 5.925501 4.483899 0.000000 45 H 4.548280 7.165819 6.054828 1.776250 0.000000 46 H 3.505844 6.443113 6.090483 4.754896 4.373835 47 H 4.904145 6.914572 6.016835 4.936877 4.823162 48 H 3.546392 5.176323 4.590496 4.427828 4.729052 46 47 48 46 H 0.000000 47 H 1.778301 0.000000 48 H 1.773249 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340560 0.0735388 0.0657715 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5203400878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4829243858 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000237 -0.000027 0.000021 Rot= 1.000000 0.000001 0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000590 -0.000001488 0.000000029 2 9 0.000000579 -0.000000495 -0.000001011 3 9 0.000000161 0.000001095 0.000000238 4 8 0.000000768 -0.000000514 -0.000000737 5 7 -0.000003191 -0.000000449 -0.000004212 6 7 -0.000005644 0.000001477 -0.000000471 7 7 -0.000004254 -0.000002251 0.000003301 8 7 0.000001280 -0.000000730 -0.000001920 9 7 0.000000435 -0.000001147 0.000000534 10 6 0.000008381 0.000005731 -0.000002535 11 6 -0.000000729 -0.000002000 0.000004842 12 6 0.000000459 0.000004907 -0.000000346 13 6 0.000001275 -0.000001801 0.000000281 14 6 0.000000138 -0.000002471 0.000000945 15 6 0.000002356 -0.000001561 -0.000001037 16 6 -0.000001400 0.000000798 -0.000003211 17 6 -0.000000053 0.000000100 -0.000001313 18 6 -0.000001141 -0.000001919 0.000006065 19 6 -0.000002147 0.000002390 -0.000000144 20 6 -0.000001736 0.000000252 0.000001012 21 6 0.000000120 -0.000000163 -0.000001474 22 6 -0.000000114 -0.000000341 -0.000001164 23 6 0.000001665 -0.000000729 -0.000001575 24 6 0.000000542 -0.000000676 0.000003435 25 6 0.000000867 0.000000436 0.000000625 26 6 0.000005607 0.000000262 -0.000003712 27 6 -0.000002838 0.000001530 0.000001624 28 6 0.000002184 -0.000002429 0.000003084 29 6 0.000002850 0.000000127 -0.000001411 30 6 -0.000001363 0.000000647 0.000000829 31 6 -0.000001610 -0.000002277 0.000004374 32 1 0.000000474 0.000000456 0.000002256 33 1 -0.000000527 -0.000000235 0.000001288 34 1 -0.000001649 0.000001929 -0.000002714 35 1 -0.000001011 0.000001448 -0.000000980 36 1 -0.000000051 -0.000000861 -0.000001255 37 1 0.000000387 -0.000001341 -0.000000482 38 1 -0.000000682 -0.000000504 0.000000073 39 1 -0.000000464 0.000000617 -0.000000030 40 1 0.000000343 -0.000000029 -0.000000615 41 1 0.000000053 0.000001050 -0.000000128 42 1 0.000000825 0.000001163 -0.000001776 43 1 -0.000001226 0.000001147 -0.000000852 44 1 0.000000623 -0.000000435 0.000000348 45 1 -0.000001651 -0.000001126 0.000001395 46 1 -0.000000183 0.000000281 -0.000000845 47 1 0.000000989 0.000000495 0.000000031 48 1 0.000000893 -0.000000364 -0.000000661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008381 RMS 0.000001969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005935 RMS 0.000001270 Search for a local minimum. Step number 274 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 DE= 1.03D-09 DEPred=-1.86D-11 R=-5.53D+01 Trust test=-5.53D+01 RLast= 3.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00001 0.00146 0.00190 0.00325 0.00385 Eigenvalues --- 0.00420 0.00506 0.00800 0.01086 0.01221 Eigenvalues --- 0.01252 0.01464 0.01636 0.01778 0.01896 Eigenvalues --- 0.01911 0.01994 0.02030 0.02080 0.02094 Eigenvalues --- 0.02114 0.02156 0.02179 0.02185 0.02192 Eigenvalues --- 0.02281 0.02292 0.02380 0.02505 0.02558 Eigenvalues --- 0.02822 0.03005 0.03518 0.03716 0.03870 Eigenvalues --- 0.04459 0.04643 0.04665 0.04910 0.05114 Eigenvalues --- 0.05296 0.05468 0.05502 0.05833 0.06213 Eigenvalues --- 0.06841 0.06980 0.07189 0.08668 0.09895 Eigenvalues --- 0.10475 0.11025 0.12475 0.12711 0.12924 Eigenvalues --- 0.13747 0.13961 0.14464 0.14692 0.14763 Eigenvalues --- 0.15137 0.15219 0.15388 0.15819 0.16050 Eigenvalues --- 0.16560 0.17006 0.17396 0.17760 0.18235 Eigenvalues --- 0.19329 0.19745 0.20333 0.21146 0.21225 Eigenvalues --- 0.21373 0.21920 0.22201 0.22380 0.22708 Eigenvalues --- 0.23483 0.24550 0.24627 0.24850 0.25683 Eigenvalues --- 0.26232 0.26741 0.27706 0.28340 0.28764 Eigenvalues --- 0.30372 0.31028 0.31838 0.32506 0.32558 Eigenvalues --- 0.33190 0.33428 0.33744 0.34262 0.34531 Eigenvalues --- 0.34872 0.35256 0.35327 0.35407 0.35665 Eigenvalues --- 0.35788 0.36146 0.36424 0.36691 0.36973 Eigenvalues --- 0.37988 0.38438 0.38598 0.39981 0.40863 Eigenvalues --- 0.41239 0.42277 0.42477 0.43268 0.44049 Eigenvalues --- 0.44731 0.45579 0.46081 0.46344 0.47066 Eigenvalues --- 0.47742 0.47961 0.48641 0.49555 0.50323 Eigenvalues --- 0.51555 0.53975 0.54272 0.54633 0.58542 Eigenvalues --- 0.61872 0.64713 1.19722 Eigenvalue 1 is 1.19D-05 Eigenvector: D18 D76 D74 D75 D19 1 -0.27705 -0.24993 -0.24770 -0.24292 -0.24263 D73 D17 D34 D13 D35 1 -0.24069 -0.22846 0.17432 0.16722 0.13318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 274 273 272 271 270 269 268 267 266 265 RFO step: Lambda=-1.18884495D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00000000D-04 Quartic linear search produced a step of -0.98825. Iteration 1 RMS(Cart)= 0.00017278 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00003 -0.00003 3.28324 R2 3.24201 0.00000 -0.00000 -0.00001 -0.00001 3.24200 R3 2.56032 -0.00000 -0.00000 -0.00001 -0.00002 2.56030 R4 2.52870 -0.00000 -0.00000 0.00002 0.00002 2.52872 R5 2.64241 -0.00000 -0.00000 0.00001 0.00000 2.64241 R6 1.84000 -0.00000 -0.00001 -0.00001 -0.00001 1.83999 R7 2.54706 0.00000 -0.00000 -0.00001 -0.00001 2.54705 R8 2.54725 -0.00001 -0.00001 0.00001 -0.00000 2.54725 R9 2.71969 -0.00000 -0.00001 0.00002 0.00002 2.71971 R10 2.49543 0.00001 0.00001 -0.00001 0.00001 2.49544 R11 2.56541 -0.00000 -0.00001 -0.00001 -0.00001 2.56540 R12 2.48961 -0.00000 -0.00000 0.00001 0.00001 2.48962 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60126 0.00000 0.00001 0.00000 0.00002 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00001 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04371 -0.00000 -0.00000 0.00001 0.00001 2.04371 R18 2.93209 0.00000 0.00001 -0.00002 -0.00001 2.93209 R19 2.06357 -0.00000 -0.00000 0.00001 0.00001 2.06358 R20 2.06302 0.00000 0.00001 0.00001 0.00002 2.06303 R21 2.95278 0.00000 0.00001 -0.00001 0.00000 2.95278 R22 2.87474 -0.00000 0.00000 -0.00001 -0.00001 2.87474 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 0.00000 0.00001 0.00000 0.00001 2.06722 R26 2.06373 -0.00000 -0.00000 -0.00002 -0.00002 2.06371 R27 2.06576 -0.00000 -0.00000 -0.00001 -0.00001 2.06575 R28 2.06536 0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 -0.00000 -0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 -0.00000 0.00001 0.00001 2.04169 R31 2.77411 0.00000 0.00000 -0.00001 -0.00001 2.77410 R32 2.70176 -0.00000 -0.00000 0.00001 0.00001 2.70177 R33 2.64776 -0.00000 -0.00000 0.00001 0.00000 2.64776 R34 2.64694 0.00000 0.00000 -0.00001 -0.00001 2.64693 R35 2.61628 -0.00000 -0.00000 -0.00000 -0.00000 2.61627 R36 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 -0.00000 -0.00001 0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00001 -0.00001 2.04909 R43 2.63423 -0.00000 -0.00001 -0.00000 -0.00001 2.63422 R44 2.63652 -0.00000 -0.00000 -0.00001 -0.00001 2.63651 R45 2.61992 -0.00000 -0.00000 0.00000 -0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 0.00000 0.00000 2.04602 R47 2.62000 0.00000 0.00000 0.00001 0.00001 2.62001 R48 2.62815 0.00000 0.00001 0.00001 0.00002 2.62817 R49 2.04854 0.00000 0.00001 0.00001 0.00002 2.04855 R50 2.61621 0.00000 0.00001 -0.00000 0.00000 2.61622 R51 2.04922 0.00000 0.00001 0.00001 0.00001 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86338 -0.00000 -0.00001 0.00001 -0.00000 1.86338 A3 1.91554 -0.00000 -0.00000 -0.00002 -0.00002 1.91552 A4 2.10020 0.00000 0.00002 0.00000 0.00002 2.10023 A5 2.26391 -0.00000 -0.00001 0.00002 0.00001 2.26392 A6 1.78350 0.00000 0.00001 0.00001 0.00002 1.78352 A7 1.78416 0.00000 0.00001 -0.00001 -0.00000 1.78416 A8 1.96239 0.00000 0.00000 -0.00001 -0.00001 1.96239 A9 2.01406 -0.00001 -0.00001 0.00000 -0.00001 2.01405 A10 2.12029 0.00000 -0.00000 0.00001 0.00001 2.12030 A11 2.14881 0.00000 0.00002 -0.00001 0.00000 2.14881 A12 1.92744 0.00000 0.00000 0.00001 0.00001 1.92746 A13 2.14417 -0.00000 -0.00000 0.00002 0.00001 2.14419 A14 2.21156 -0.00000 0.00000 -0.00002 -0.00002 2.21154 A15 1.95208 0.00000 0.00001 -0.00002 -0.00001 1.95207 A16 1.91237 -0.00000 -0.00001 -0.00001 -0.00002 1.91234 A17 1.85488 0.00000 0.00002 0.00001 0.00002 1.85491 A18 1.92671 -0.00000 -0.00000 -0.00001 -0.00001 1.92670 A19 1.91590 -0.00000 -0.00001 0.00002 0.00001 1.91591 A20 1.89999 0.00000 -0.00000 0.00002 0.00002 1.90001 A21 1.92008 0.00000 0.00001 -0.00000 0.00000 1.92009 A22 1.92681 0.00000 0.00000 -0.00001 -0.00001 1.92680 A23 1.86848 -0.00000 -0.00000 0.00001 0.00000 1.86848 A24 1.91611 -0.00000 -0.00001 -0.00002 -0.00003 1.91608 A25 1.90542 0.00000 0.00001 -0.00001 0.00000 1.90542 A26 1.92635 -0.00000 -0.00001 0.00004 0.00003 1.92638 A27 1.93709 -0.00000 0.00000 -0.00002 -0.00002 1.93708 A28 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A29 1.88711 -0.00000 -0.00001 0.00001 -0.00000 1.88711 A30 1.91513 -0.00000 -0.00000 0.00001 0.00001 1.91514 A31 1.90900 0.00000 0.00000 -0.00002 -0.00002 1.90898 A32 1.89274 -0.00000 0.00000 0.00002 0.00002 1.89276 A33 1.91514 0.00000 0.00001 0.00003 0.00004 1.91517 A34 1.93202 -0.00000 -0.00001 -0.00003 -0.00004 1.93199 A35 1.92707 0.00000 0.00000 0.00000 0.00001 1.92707 A36 1.90126 0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 0.00000 0.00000 1.89359 A38 1.89407 0.00000 0.00000 -0.00001 -0.00001 1.89406 A39 1.98237 -0.00000 -0.00000 0.00001 0.00001 1.98237 A40 2.14003 -0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 0.00000 -0.00000 0.00001 0.00000 2.16074 A42 1.92786 0.00000 0.00001 -0.00000 0.00001 1.92787 A43 2.11160 -0.00000 -0.00001 -0.00002 -0.00003 2.11158 A44 2.24339 -0.00000 -0.00000 0.00002 0.00002 2.24341 A45 1.98951 -0.00000 -0.00001 -0.00000 -0.00001 1.98949 A46 2.08478 0.00000 -0.00000 0.00000 0.00000 2.08478 A47 2.20882 0.00000 0.00001 -0.00000 0.00001 2.20883 A48 2.11807 0.00000 0.00001 -0.00000 0.00001 2.11808 A49 2.09056 0.00000 0.00000 0.00001 0.00001 2.09057 A50 2.07455 -0.00000 -0.00001 -0.00001 -0.00001 2.07454 A51 2.10877 0.00000 0.00000 0.00001 0.00001 2.10878 A52 2.09635 0.00000 0.00000 0.00000 0.00001 2.09636 A53 2.07785 -0.00000 -0.00001 -0.00001 -0.00002 2.07784 A54 2.09212 0.00000 0.00000 -0.00000 0.00000 2.09212 A55 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 0.00000 0.00000 2.08835 A57 2.09466 -0.00000 -0.00000 0.00001 0.00001 2.09467 A58 2.09832 0.00000 0.00001 0.00000 0.00001 2.09833 A59 2.09020 -0.00000 -0.00000 -0.00001 -0.00001 2.09019 A60 2.09315 0.00000 0.00000 0.00001 0.00001 2.09316 A61 2.08875 0.00000 0.00001 -0.00001 -0.00001 2.08874 A62 2.10128 -0.00000 -0.00001 0.00001 -0.00000 2.10128 A63 2.10751 0.00000 0.00000 0.00000 0.00000 2.10752 A64 2.07927 -0.00000 -0.00000 -0.00001 -0.00001 2.07926 A65 2.09639 -0.00000 -0.00000 0.00001 0.00001 2.09639 A66 2.09859 -0.00000 0.00000 0.00002 0.00002 2.09860 A67 2.13780 -0.00000 -0.00001 -0.00002 -0.00003 2.13777 A68 2.04630 0.00000 0.00001 0.00000 0.00001 2.04631 A69 2.09382 0.00000 0.00000 -0.00000 -0.00000 2.09382 A70 2.08494 -0.00000 0.00000 0.00002 0.00002 2.08496 A71 2.10436 -0.00000 -0.00000 -0.00001 -0.00002 2.10434 A72 2.07358 0.00000 0.00000 0.00000 0.00001 2.07358 A73 2.07586 -0.00000 -0.00000 -0.00000 -0.00001 2.07585 A74 2.13375 -0.00000 -0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 -0.00000 -0.00001 -0.00001 2.06558 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 -0.00000 -0.00000 -0.00000 -0.00000 2.08118 A79 2.12376 0.00000 -0.00000 -0.00001 -0.00001 2.12375 A80 2.07824 0.00000 0.00000 0.00002 0.00002 2.07825 A81 2.08444 0.00000 0.00000 -0.00001 -0.00000 2.08443 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.14573 -0.00000 -0.00000 0.00000 0.00000 2.14573 A84 3.13962 0.00000 0.00001 0.00003 0.00004 3.13966 A85 3.14454 0.00000 0.00003 0.00002 0.00004 3.14458 D1 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D2 3.13027 -0.00000 0.00000 0.00004 0.00005 3.13031 D3 0.00785 -0.00000 -0.00001 -0.00000 -0.00001 0.00785 D4 -3.10852 0.00000 0.00000 -0.00001 -0.00000 -3.10853 D5 1.17164 -0.00000 0.00006 -0.00009 -0.00003 1.17161 D6 -0.94576 0.00000 0.00006 -0.00005 0.00001 -0.94575 D7 -3.04312 0.00000 0.00007 -0.00010 -0.00003 -3.04315 D8 0.00977 -0.00000 -0.00002 -0.00000 -0.00002 0.00974 D9 3.06961 -0.00000 0.00005 0.00009 0.00014 3.06974 D10 -0.01217 0.00000 0.00002 0.00002 0.00004 -0.01213 D11 3.13149 0.00000 0.00001 -0.00001 -0.00000 3.13149 D12 -3.06201 -0.00000 -0.00006 -0.00009 -0.00014 -3.06215 D13 0.08165 -0.00000 -0.00006 -0.00012 -0.00018 0.08146 D14 -1.59787 -0.00000 0.00001 0.00005 0.00006 -1.59780 D15 2.54296 -0.00000 0.00002 0.00009 0.00010 2.54306 D16 0.49278 -0.00000 0.00002 0.00006 0.00008 0.49286 D17 1.44365 0.00000 0.00009 0.00017 0.00026 1.44391 D18 -0.69871 0.00000 0.00010 0.00020 0.00030 -0.69841 D19 -2.74889 0.00000 0.00010 0.00018 0.00028 -2.74862 D20 -0.00463 0.00000 0.00002 -0.00001 0.00000 -0.00462 D21 3.12964 -0.00000 0.00000 0.00003 0.00003 3.12967 D22 -0.00233 -0.00000 -0.00001 0.00002 0.00002 -0.00231 D23 -3.13646 0.00000 0.00001 -0.00002 -0.00001 -3.13647 D24 0.00854 0.00000 -0.00001 -0.00002 -0.00003 0.00851 D25 -3.13522 -0.00000 -0.00000 0.00001 0.00001 -3.13521 D26 -0.00698 -0.00000 0.00000 -0.00002 -0.00002 -0.00700 D27 -3.13765 0.00000 0.00000 -0.00005 -0.00005 -3.13770 D28 0.01339 -0.00000 -0.00001 0.00002 0.00001 0.01340 D29 -3.14084 -0.00000 -0.00003 0.00002 -0.00001 -3.14085 D30 0.88561 0.00000 0.00005 -0.00005 0.00000 0.88562 D31 3.00940 0.00000 0.00005 -0.00008 -0.00003 3.00937 D32 -1.15995 0.00000 0.00005 -0.00005 -0.00000 -1.15995 D33 3.01979 -0.00000 0.00004 -0.00009 -0.00004 3.01974 D34 -1.13961 0.00000 0.00004 -0.00012 -0.00007 -1.13969 D35 0.97423 0.00000 0.00004 -0.00009 -0.00005 0.97418 D36 -1.16883 -0.00000 0.00003 -0.00006 -0.00002 -1.16885 D37 0.95496 -0.00000 0.00003 -0.00009 -0.00005 0.95490 D38 3.06880 -0.00000 0.00003 -0.00006 -0.00003 3.06877 D39 -1.01890 0.00000 -0.00000 0.00003 0.00002 -1.01887 D40 1.10532 0.00000 -0.00000 0.00003 0.00003 1.10535 D41 -3.11269 0.00000 -0.00000 0.00006 0.00006 -3.11263 D42 -3.13865 -0.00000 -0.00001 0.00005 0.00004 -3.13861 D43 -1.01444 -0.00000 -0.00000 0.00006 0.00005 -1.01439 D44 1.05074 -0.00000 -0.00001 0.00009 0.00008 1.05082 D45 1.04333 -0.00000 -0.00001 0.00005 0.00004 1.04337 D46 -3.11564 -0.00000 -0.00001 0.00006 0.00005 -3.11559 D47 -1.05046 -0.00000 -0.00001 0.00009 0.00008 -1.05038 D48 -0.03803 -0.00000 0.00003 0.00006 0.00009 -0.03794 D49 3.13869 -0.00000 -0.00001 0.00007 0.00006 3.13875 D50 2.03990 0.00000 0.00004 0.00005 0.00010 2.03999 D51 -1.06657 0.00000 -0.00000 0.00007 0.00006 -1.06650 D52 -2.13569 0.00000 0.00003 0.00005 0.00009 -2.13560 D53 1.04103 -0.00000 -0.00001 0.00006 0.00005 1.04109 D54 0.99649 0.00000 0.00001 -0.00005 -0.00004 0.99644 D55 3.09549 0.00000 0.00000 -0.00005 -0.00005 3.09545 D56 -1.08990 0.00000 -0.00000 -0.00007 -0.00007 -1.08997 D57 -1.13173 -0.00000 0.00000 -0.00005 -0.00005 -1.13178 D58 0.96728 -0.00000 -0.00000 -0.00005 -0.00006 0.96722 D59 3.06508 -0.00000 -0.00001 -0.00008 -0.00008 3.06499 D60 3.07719 -0.00000 -0.00000 -0.00006 -0.00007 3.07713 D61 -1.10698 -0.00000 -0.00001 -0.00006 -0.00007 -1.10706 D62 0.99081 -0.00000 -0.00001 -0.00009 -0.00010 0.99071 D63 2.36191 -0.00000 -0.00007 0.00006 -0.00001 2.36190 D64 -0.79157 -0.00000 -0.00007 0.00009 0.00002 -0.79155 D65 -1.78406 -0.00000 -0.00007 0.00005 -0.00002 -1.78408 D66 1.34565 -0.00000 -0.00007 0.00008 0.00001 1.34566 D67 0.30020 0.00000 -0.00006 0.00003 -0.00003 0.30017 D68 -2.85328 -0.00000 -0.00006 0.00007 0.00001 -2.85327 D69 -0.01352 0.00000 0.00001 -0.00001 -0.00000 -0.01352 D70 -3.14142 0.00000 0.00003 -0.00001 0.00002 -3.14140 D71 3.10044 -0.00000 -0.00000 -0.00001 -0.00001 3.10043 D72 -0.02747 0.00000 0.00002 -0.00001 0.00002 -0.02745 D73 2.87447 0.00000 0.00011 0.00017 0.00029 2.87476 D74 -0.26751 0.00000 0.00009 0.00018 0.00027 -0.26725 D75 -0.28148 0.00000 0.00009 0.00017 0.00026 -0.28122 D76 2.85971 -0.00000 0.00007 0.00018 0.00024 2.85996 D77 3.12872 -0.00000 -0.00003 -0.00001 -0.00004 3.12868 D78 -0.03514 -0.00000 -0.00001 0.00001 0.00000 -0.03514 D79 -0.01248 -0.00000 -0.00001 -0.00002 -0.00003 -0.01251 D80 3.10685 0.00000 0.00001 0.00001 0.00002 3.10687 D81 -3.13193 0.00000 0.00003 0.00001 0.00005 -3.13188 D82 0.00363 0.00000 0.00001 -0.00000 0.00001 0.00364 D83 0.00928 0.00000 0.00001 0.00002 0.00003 0.00931 D84 -3.13835 -0.00000 -0.00001 -0.00000 -0.00001 -3.13836 D85 0.00648 0.00000 0.00000 0.00000 0.00000 0.00648 D86 3.13768 0.00000 0.00001 0.00002 0.00003 3.13772 D87 -3.11308 -0.00000 -0.00002 -0.00002 -0.00004 -3.11313 D88 0.01812 -0.00000 -0.00001 -0.00001 -0.00001 0.01811 D89 3.14124 0.00000 0.00003 0.00003 0.00005 3.14130 D90 0.00287 0.00000 0.00001 0.00001 0.00002 0.00289 D91 0.00995 0.00000 0.00001 0.00001 0.00002 0.00997 D92 -3.12843 -0.00000 -0.00001 -0.00000 -0.00001 -3.12844 D93 3.13879 -0.00000 -0.00003 -0.00002 -0.00005 3.13875 D94 -0.00092 -0.00000 -0.00002 -0.00002 -0.00004 -0.00095 D95 -0.00602 -0.00000 -0.00000 -0.00001 -0.00002 -0.00604 D96 3.13745 0.00000 0.00000 -0.00001 -0.00000 3.13745 D97 -0.00013 -0.00000 -0.00000 -0.00000 -0.00001 -0.00014 D98 -3.13562 0.00000 0.00001 0.00001 0.00003 -3.13560 D99 3.13957 -0.00000 -0.00001 -0.00001 -0.00002 3.13955 D100 0.00407 0.00000 0.00000 0.00001 0.00002 0.00409 D101 -3.10970 -0.00000 -0.00004 0.00004 0.00001 -3.10970 D102 0.01957 -0.00000 -0.00003 0.00000 -0.00002 0.01954 D103 -0.00144 0.00000 0.00000 0.00003 0.00003 -0.00140 D104 3.12783 0.00000 0.00001 -0.00001 0.00001 3.12784 D105 -0.02522 0.00000 0.00003 -0.00002 0.00002 -0.02521 D106 3.10739 0.00000 0.00003 -0.00004 -0.00001 3.10738 D107 -3.13268 -0.00000 -0.00001 -0.00001 -0.00002 -3.13270 D108 -0.00006 -0.00000 -0.00001 -0.00003 -0.00004 -0.00011 D109 -3.14121 0.00000 0.00001 -0.00004 -0.00003 -3.14124 D110 0.00205 0.00000 0.00001 -0.00001 -0.00000 0.00205 D111 0.01285 -0.00000 -0.00000 0.00000 -0.00000 0.01285 D112 -3.12708 0.00000 -0.00000 0.00003 0.00003 -3.12705 D113 -3.14099 -0.00000 -0.00001 0.00001 0.00000 -3.14099 D114 -0.00159 -0.00000 -0.00000 -0.00001 -0.00001 -0.00160 D115 -0.00106 -0.00000 -0.00001 -0.00002 -0.00003 -0.00109 D116 3.13833 -0.00000 -0.00001 -0.00003 -0.00004 3.13830 D117 -0.00046 0.00000 0.00000 0.00002 0.00002 -0.00044 D118 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D119 -3.13982 -0.00000 -0.00000 0.00003 0.00003 -3.13978 D120 0.00184 -0.00000 -0.00000 0.00001 0.00000 0.00185 D121 3.13379 0.00000 0.00001 -0.00002 -0.00001 3.13378 D122 0.00102 0.00000 0.00001 0.00000 0.00001 0.00104 D123 -0.00786 0.00000 0.00001 0.00001 0.00001 -0.00785 D124 -3.14063 0.00000 0.00001 0.00003 0.00004 -3.14059 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000932 0.000006 NO RMS Displacement 0.000173 0.000004 NO Predicted change in Energy=-1.097248D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989617 7.932503 6.655090 2 9 0 -2.048393 10.786445 2.831939 3 9 0 2.369419 9.510146 -0.033483 4 8 0 1.063215 8.401691 4.432306 5 7 0 1.116265 11.122555 5.115065 6 7 0 2.082163 10.826352 6.007241 7 7 0 2.796757 12.409026 4.555023 8 7 0 -0.504016 7.371588 6.474122 9 7 0 3.790392 4.335738 11.992690 10 6 0 3.064033 11.625011 5.630583 11 6 0 1.562736 12.059008 4.254434 12 6 0 -0.124511 10.393322 5.118174 13 6 0 -0.076285 9.167757 4.167855 14 6 0 -1.366585 8.305643 4.350697 15 6 0 -1.345612 7.084177 3.426977 16 6 0 -1.491336 7.859152 5.778511 17 6 0 -2.204472 7.261963 8.025192 18 6 0 -0.879873 7.033824 7.754552 19 6 0 3.001892 4.798312 11.275890 20 6 0 0.115786 6.469410 8.673839 21 6 0 -0.119657 6.404927 10.053543 22 6 0 0.820793 5.856466 10.908824 23 6 0 2.028360 5.365010 10.395449 24 6 0 2.278242 5.434852 9.019522 25 6 0 1.329121 5.982160 8.171496 26 6 0 0.036557 9.653979 2.730830 27 6 0 1.163646 9.344208 1.971320 28 6 0 1.277828 9.822034 0.674880 29 6 0 0.301229 10.612785 0.089038 30 6 0 -0.827839 10.930064 0.836553 31 6 0 -0.939415 10.449749 2.130202 32 1 0 4.008075 11.646637 6.157442 33 1 0 0.960402 12.445501 3.443614 34 1 0 0.944312 8.018472 5.319467 35 1 0 -2.230715 8.930452 4.106637 36 1 0 -2.751857 7.052514 8.932825 37 1 0 -1.039078 6.805919 10.468430 38 1 0 0.634130 5.812676 11.976574 39 1 0 3.215264 5.057461 8.623965 40 1 0 1.517176 6.032668 7.104793 41 1 0 1.949340 8.739639 2.406558 42 1 0 0.429716 10.969101 -0.926683 43 1 0 -1.624416 11.544744 0.432112 44 1 0 -0.941771 11.060818 4.837108 45 1 0 -0.279924 10.058196 6.145485 46 1 0 -0.449849 6.490436 3.621131 47 1 0 -2.227635 6.459859 3.592001 48 1 0 -1.333349 7.398059 2.380152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862856 0.000000 3 F 8.714656 5.418178 0.000000 4 O 4.646111 4.234422 4.783108 0.000000 5 N 5.422765 3.916720 5.538756 2.805722 0.000000 6 N 5.875119 5.210146 6.189125 3.065559 1.347840 7 N 7.611285 5.392335 5.444311 4.367947 2.189226 8 N 2.554523 5.226073 7.428256 2.772424 4.306054 9 N 9.348541 12.634175 13.168998 9.007157 10.025646 10 C 7.164559 5.888336 6.085786 3.978558 2.076541 11 C 6.596599 4.084503 5.053085 3.695555 1.347949 12 C 4.077570 3.013758 5.791309 2.418202 1.439206 13 C 4.024885 2.879936 4.873391 1.398303 2.478027 14 C 2.843183 2.987619 5.884692 2.433067 3.831944 15 C 3.720634 3.815070 5.626861 2.923864 5.021850 16 C 1.737417 4.190661 7.170111 2.938086 4.229604 17 C 1.715592 6.278232 9.535044 4.988546 5.865177 18 C 2.543120 6.299184 8.794519 4.084602 5.260150 19 C 8.189819 11.517961 12.267980 7.973547 9.028145 20 C 3.982401 7.579462 9.494335 4.756252 5.942860 21 C 4.703152 8.664253 10.843707 6.081493 6.940611 22 C 6.076464 9.888023 11.639661 6.962918 7.834963 23 C 6.764791 10.159653 11.227694 6.761066 7.865348 24 C 6.291195 9.254485 9.928406 5.596515 6.996067 25 C 4.975422 7.937230 8.991696 4.461657 5.984208 26 C 5.246048 2.374809 3.619995 2.348888 3.001177 27 C 6.417180 3.624625 2.345349 2.637210 3.612187 28 C 7.585797 4.080042 1.338142 4.022646 4.629546 29 C 7.818351 3.615853 2.346963 4.932904 5.117138 30 C 6.893042 2.343490 3.604939 4.785206 4.703431 31 C 5.569063 1.354855 4.063591 3.674881 3.686176 32 H 7.937893 6.962737 6.751100 4.709349 3.118298 33 H 6.803189 3.489909 4.763596 4.164190 2.137341 34 H 4.155367 4.775537 5.736733 0.973679 3.115555 35 H 2.840148 2.258939 6.215938 3.351958 4.126078 36 H 2.453362 7.187343 10.614241 6.052249 6.789911 37 H 4.428923 8.670600 11.367537 6.587937 7.206759 38 H 6.778156 10.749820 12.685582 7.987683 8.689509 39 H 7.116381 9.699222 9.772066 5.777992 7.314612 40 H 4.911495 7.319081 7.985872 3.600074 5.479662 41 H 6.564662 4.511345 2.593058 2.236757 3.702474 42 H 8.854154 4.505733 2.586272 5.975925 6.082567 43 H 7.323764 2.552243 4.506339 5.753581 5.442392 44 H 4.157534 2.306642 6.090257 3.354816 2.077639 45 H 3.481481 3.825888 6.745297 2.735509 2.035674 46 H 4.211281 4.651221 5.515717 2.569099 5.112836 47 H 3.483075 4.396495 6.601613 3.912355 5.936508 48 H 4.615620 3.492357 4.898677 3.310912 5.229936 6 7 8 9 10 6 N 0.000000 7 N 2.263722 0.000000 8 N 4.340702 6.320904 0.000000 9 N 8.992871 11.021986 7.623183 0.000000 10 C 1.320528 1.357551 5.615526 9.702448 0.000000 11 C 2.204898 1.317450 5.583044 11.157596 2.082314 12 C 2.418132 3.593607 3.333691 9.963923 3.456361 13 C 3.285297 4.348574 2.954326 9.976354 4.247266 14 C 4.581700 5.849181 2.474957 10.037660 5.682138 15 C 5.693090 6.840010 3.174269 10.358760 6.702240 16 C 4.650429 6.370716 1.302456 8.884093 5.912272 17 C 5.928932 7.971614 2.304211 7.761587 7.247584 18 C 5.119573 7.255852 1.376537 6.859509 6.414408 19 C 8.058650 10.155545 6.478435 1.161684 8.858734 20 C 5.473602 7.709169 2.456997 5.391666 6.673363 21 C 6.385105 8.648028 3.727522 4.830147 7.546372 22 C 7.093401 9.338697 4.870041 3.507976 8.134375 23 C 7.006106 9.182547 5.080954 2.591396 7.934997 24 C 6.179042 8.296970 4.239218 3.512033 7.100735 25 C 5.358850 7.519139 2.858668 4.834261 6.427124 26 C 4.036562 4.305424 4.417438 11.320646 4.632402 27 C 4.396485 4.328473 5.191103 11.507060 4.712084 28 C 5.485406 4.904608 6.543000 12.825960 5.567786 29 C 6.184049 5.422100 7.205766 13.902248 6.274266 30 C 5.934213 5.399264 6.674563 13.757637 6.213883 31 C 4.929826 4.865954 5.341749 12.530797 5.446237 32 H 2.098706 2.148552 6.223769 9.356642 1.081325 33 H 3.232982 2.146803 6.088768 12.118738 3.143454 34 H 3.106755 4.826271 1.961974 8.136006 4.194893 35 H 5.080123 6.130009 3.319116 10.934119 6.133304 36 H 6.794751 8.868172 3.346613 7.716519 8.101672 37 H 6.768179 9.004267 4.069493 5.634620 7.966425 38 H 7.928851 10.162096 5.831171 3.484766 8.941994 39 H 6.435159 8.412904 4.879555 3.492845 7.219135 40 H 4.950075 6.985456 2.505129 5.651427 5.986682 41 H 4.163764 4.335715 4.943237 10.708770 4.467913 42 H 7.129534 6.142098 8.281658 14.906571 7.097012 43 H 6.733266 6.106731 7.428082 14.660726 7.000865 44 H 3.250902 3.984198 4.059786 10.900570 4.122424 45 H 2.487695 4.185921 2.715894 9.138041 3.728549 46 H 5.559207 6.814860 2.986456 9.628363 6.538282 47 H 6.593482 7.846306 3.479761 10.549887 7.670487 48 H 6.047701 6.848185 4.177210 11.315097 6.911541 11 12 13 14 15 11 C 0.000000 12 C 2.523363 0.000000 13 C 3.324638 1.551594 0.000000 14 C 4.762136 2.547582 1.562545 0.000000 15 C 5.821694 3.911736 2.549784 1.531561 0.000000 16 C 5.411928 2.954027 2.511779 1.501189 2.480228 17 C 7.170922 4.752095 4.800029 3.910656 4.681114 18 C 6.593151 4.336737 4.250155 3.666147 4.352856 19 C 10.202437 8.887970 8.893334 8.907483 9.259126 20 C 7.271066 5.300715 5.255650 4.925315 5.481166 21 C 8.272167 6.345486 6.502033 6.139218 6.773162 22 C 9.127043 7.416758 7.563734 7.334311 7.885342 23 C 9.096070 7.600554 7.594297 7.530737 7.930878 24 C 8.191304 6.751309 6.558739 6.582107 6.865068 25 C 7.233674 5.558253 5.305878 5.221485 5.556897 26 C 3.230287 2.504393 1.521245 2.531953 2.999816 27 C 3.569596 3.558466 2.528503 3.625207 3.677371 28 C 4.230653 4.694229 3.802969 4.775353 4.685332 29 C 4.586228 5.051894 4.343658 5.125061 5.128840 30 C 4.321027 4.372075 3.842933 4.418941 4.665751 31 C 3.655521 3.097617 2.557445 3.116130 3.629559 32 H 3.125888 4.441750 5.175452 6.581303 7.545426 33 H 1.081486 2.862276 3.513239 4.834883 5.836247 34 H 4.224059 2.612052 1.920595 2.522148 3.114191 35 H 4.919348 2.756682 2.168325 1.093925 2.157331 36 H 8.097409 5.710999 5.859853 4.948252 5.682683 37 H 8.542724 6.506239 6.797242 6.307384 7.053613 38 H 9.975491 8.282240 8.528619 8.268720 8.867452 39 H 8.416966 7.205282 6.898242 7.057255 7.205405 40 H 6.666588 5.065283 4.581867 4.589938 4.777819 41 H 3.818680 3.793203 2.718199 3.868254 3.826032 42 H 5.414388 6.097457 5.427263 6.178305 6.099080 43 H 5.003254 5.053184 4.690688 5.090537 5.379926 44 H 2.758342 1.092000 2.186470 2.829851 4.238542 45 H 3.312811 1.091710 2.178388 2.733778 4.167826 46 H 5.954878 4.192792 2.757990 2.160474 1.092070 47 H 6.793836 4.714284 3.506085 2.173464 1.093147 48 H 5.798680 4.234343 2.812103 2.169761 1.092939 16 17 18 19 20 16 C 0.000000 17 C 2.431619 0.000000 18 C 2.227059 1.371078 0.000000 19 C 7.731689 6.613838 5.697845 0.000000 20 C 3.591259 2.536234 1.467988 4.229994 0.000000 21 C 4.719340 3.032355 2.501759 3.717447 1.401134 22 C 5.973006 4.409420 3.771985 2.451861 2.422374 23 C 6.318633 5.208975 4.268150 1.429716 2.800283 24 C 5.530922 4.941837 3.759063 2.453578 2.421987 25 C 4.147825 3.761062 2.481833 3.719801 1.400694 26 C 3.852820 6.226895 5.739585 10.265903 6.742930 27 C 4.873297 7.233901 6.554359 10.517573 7.367919 28 C 6.129292 8.526867 7.908953 11.857132 8.750643 29 C 6.570075 8.971571 8.541901 12.893693 9.534188 30 C 5.856081 8.186978 7.939906 12.698227 9.067023 31 C 4.508433 6.820063 6.580684 11.450600 7.731476 32 H 6.688211 7.830045 6.908028 8.608744 6.948802 33 H 5.700646 7.607651 7.159403 11.135157 7.986382 34 H 2.483644 4.219964 3.197940 7.076866 3.786536 35 H 2.118851 4.259062 4.327731 9.790452 5.694043 36 H 3.491314 1.080415 2.212012 6.608858 2.937764 37 H 4.827958 2.745093 2.728080 4.583876 2.160442 38 H 6.864521 5.076565 4.648535 2.669493 3.407057 39 H 6.172371 5.881488 4.629475 2.673086 3.406296 40 H 3.761144 4.026036 2.677750 4.596310 2.148614 41 H 4.897303 7.141900 6.286119 9.762529 6.913369 42 H 7.636874 10.040811 9.621084 13.913932 10.607346 43 H 6.495020 8.736907 8.632547 13.583247 9.834296 44 H 3.382149 5.117577 4.973127 9.809657 6.076179 45 H 2.537319 3.880220 3.477911 8.047220 4.407782 46 H 2.759052 4.803094 4.191105 8.565812 5.084313 47 H 2.698330 4.505230 4.412792 9.441973 5.596141 48 H 3.433135 5.713480 5.405783 10.231674 6.524789 21 22 23 24 25 21 C 0.000000 22 C 1.384472 0.000000 23 C 2.410873 1.401179 0.000000 24 C 2.785707 2.423092 1.400176 0.000000 25 C 2.412424 2.786963 2.411592 1.385469 0.000000 26 C 8.012669 9.050730 9.006049 7.897711 6.689830 27 C 8.695319 9.600046 9.356693 8.136495 7.054994 28 C 10.079132 10.984909 10.719973 9.480572 8.422976 29 C 10.824720 11.830482 11.693769 10.510619 9.371520 30 C 10.292293 11.397808 11.423668 10.334703 9.106900 31 C 8.933752 10.062842 10.147737 9.108526 7.848748 32 H 7.726144 8.140054 7.831910 7.054793 6.581756 33 H 9.019214 9.958124 9.980075 9.054096 8.016459 34 H 5.113416 5.994200 5.829375 4.705833 3.525438 35 H 6.797097 8.064170 8.390546 7.529034 6.155318 36 H 2.933233 4.254284 5.276117 5.284528 4.287150 37 H 1.085477 2.134134 3.389797 3.870887 3.400419 38 H 2.148721 1.084827 2.155050 3.404410 3.871737 39 H 3.870537 3.404773 2.154410 1.084850 2.148797 40 H 3.393070 3.871260 3.396395 2.145413 1.084330 41 H 8.258814 9.048472 8.672759 7.400074 6.420505 42 H 11.903733 12.898496 12.733898 11.531347 10.414191 43 H 11.011537 12.169514 12.280064 11.238556 9.978166 44 H 7.040198 8.188874 8.494649 7.714439 6.485975 45 H 5.352100 6.446357 6.739167 6.014949 4.827817 46 H 6.441449 7.424751 7.300650 6.139981 4.912118 47 H 6.796920 7.949397 8.099327 7.128223 5.818118 48 H 7.832005 8.930571 8.926330 7.808906 6.529410 26 27 28 29 30 26 C 0.000000 27 C 1.393967 0.000000 28 C 2.407473 1.386402 0.000000 29 C 2.822840 2.428175 1.386450 0.000000 30 C 2.442101 2.787229 2.384890 1.390769 0.000000 31 C 1.395179 2.381245 2.725464 2.394187 1.384442 32 H 5.611178 5.560178 6.390767 7.185756 7.225746 33 H 3.025582 3.439037 3.827430 3.878987 3.505870 34 H 3.193736 3.607738 4.993622 5.873790 5.631555 35 H 2.748974 4.031434 4.988161 5.038064 4.081662 36 H 7.280632 8.309367 9.596992 10.010466 9.180787 37 H 8.314980 9.137603 10.506123 11.136446 10.479802 38 H 10.029779 10.623427 12.009062 12.824405 12.346055 39 H 8.121650 8.175758 9.467986 10.592365 10.558311 40 H 5.868362 6.119136 7.467286 8.466216 8.293034 41 H 2.144740 1.082706 2.149701 3.405267 3.869832 42 H 3.906599 3.402551 2.144776 1.084047 2.166095 43 H 3.408508 3.871022 3.383739 2.166647 1.084408 44 H 2.715278 3.948706 4.877023 4.928484 4.004313 45 H 3.453031 4.474073 5.692968 6.109490 5.407876 46 H 3.322233 3.670049 4.771248 5.480288 5.254241 47 H 4.008813 4.737812 5.665870 5.992720 5.434579 48 H 2.662478 3.192119 3.949918 4.272647 3.887582 31 32 33 34 35 31 C 0.000000 32 H 6.490675 0.000000 33 H 3.052439 4.158288 0.000000 34 H 4.430683 4.822077 4.808084 0.000000 35 H 2.807493 7.106755 4.793579 3.519015 0.000000 36 H 7.816766 8.631651 8.543805 5.258430 5.204837 37 H 9.100191 8.215286 9.227722 5.649419 6.812199 38 H 10.996796 8.903982 10.812596 7.019887 8.936653 39 H 9.407820 7.080221 9.300730 4.984427 8.066288 40 H 7.091685 6.214395 7.405313 2.731112 5.606494 41 H 3.368346 5.172829 3.973273 3.164681 4.516585 42 H 3.389512 7.965459 4.643369 6.927151 6.047173 43 H 2.133483 8.032108 4.069619 6.551275 4.550193 44 H 2.775023 5.156302 2.734490 3.611904 2.594885 45 H 4.087877 4.572769 3.812839 2.518240 3.038799 46 H 4.258956 7.272715 6.122347 2.676365 3.059555 47 H 4.440224 8.506953 6.783326 3.933785 2.523627 48 H 3.087146 7.800587 5.645256 3.769911 2.476741 36 37 38 39 40 36 H 0.000000 37 H 2.313548 0.000000 38 H 4.718740 2.461839 0.000000 39 H 6.299378 4.955662 4.297975 0.000000 40 H 4.754621 4.294928 4.956048 2.478390 0.000000 41 H 8.218260 8.812701 10.093666 7.336017 5.439473 42 H 11.075737 12.220395 13.896925 11.572452 9.489760 43 H 9.680567 11.114260 13.085573 11.515807 9.207456 44 H 6.009809 7.058713 8.999912 8.225663 6.039131 45 H 4.786840 5.462735 7.270593 6.585329 4.511620 46 H 5.816293 6.879842 8.452680 6.365125 4.026740 47 H 5.399116 6.986967 8.883108 7.544040 5.152262 48 H 6.713352 8.115262 9.923494 8.071771 5.684366 41 42 43 44 45 41 H 0.000000 42 H 4.288386 0.000000 43 H 4.953664 2.529258 0.000000 44 H 4.433280 5.925426 4.483769 0.000000 45 H 4.548383 7.165814 6.054760 1.776272 0.000000 46 H 3.505740 6.443189 6.090606 4.754891 4.373804 47 H 4.904059 6.914715 6.017045 4.936858 4.823059 48 H 3.546348 5.176475 4.590705 4.427841 4.729035 46 47 48 46 H 0.000000 47 H 1.778287 0.000000 48 H 1.773240 1.774414 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340594 0.0735378 0.0657710 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5167626634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4793473072 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000021 -0.000069 0.000079 Rot= 1.000000 0.000003 -0.000001 -0.000001 Ang= 0.00 deg. B after Tr= -0.000220 -0.000042 0.000058 Rot= 1.000000 0.000002 -0.000003 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006351 0.000000641 0.000001374 2 9 -0.000006876 0.000000568 0.000001510 3 9 -0.000006505 0.000001789 0.000005230 4 8 0.000001193 0.000000786 -0.000005113 5 7 -0.000001153 0.000008600 -0.000001184 6 7 -0.000003591 -0.000004811 0.000008879 7 7 -0.000009942 -0.000000039 -0.000000111 8 7 -0.000000494 0.000001301 0.000001814 9 7 -0.000005253 0.000003572 -0.000002806 10 6 0.000004086 -0.000000734 -0.000002437 11 6 -0.000001423 -0.000000486 -0.000004809 12 6 0.000007315 0.000009510 -0.000000461 13 6 0.000002504 -0.000003272 0.000009646 14 6 0.000001954 -0.000002791 -0.000007717 15 6 -0.000007348 0.000000130 -0.000001166 16 6 0.000005749 0.000002237 -0.000007709 17 6 -0.000004791 -0.000002026 0.000004601 18 6 -0.000001206 -0.000001759 -0.000002868 19 6 0.000001972 -0.000000976 -0.000000865 20 6 -0.000001735 0.000000731 0.000006883 21 6 -0.000002506 -0.000000159 -0.000000767 22 6 -0.000000026 -0.000001132 0.000000719 23 6 0.000001126 -0.000000323 0.000001223 24 6 0.000005058 -0.000002255 0.000002245 25 6 0.000001880 -0.000002504 -0.000000114 26 6 -0.000000393 -0.000005117 0.000001622 27 6 0.000004831 0.000001004 -0.000001219 28 6 0.000003528 0.000003199 -0.000006059 29 6 0.000000420 -0.000001007 0.000002299 30 6 0.000005057 0.000001490 -0.000006251 31 6 0.000001149 0.000001963 -0.000005212 32 1 -0.000000082 0.000000188 0.000003295 33 1 -0.000000806 -0.000001883 0.000003752 34 1 -0.000001481 0.000000771 0.000001907 35 1 0.000000853 -0.000000317 0.000002486 36 1 0.000003450 -0.000000260 -0.000003995 37 1 0.000000020 -0.000000523 -0.000000575 38 1 -0.000000481 -0.000000148 -0.000000465 39 1 -0.000001271 0.000001101 -0.000000513 40 1 0.000002412 -0.000000155 -0.000002693 41 1 -0.000001320 0.000000762 0.000001359 42 1 -0.000000302 -0.000001523 0.000003687 43 1 0.000000826 -0.000001889 0.000001814 44 1 0.000002908 -0.000002737 0.000004580 45 1 0.000000529 0.000002216 -0.000004404 46 1 0.000005792 -0.000001488 0.000002299 47 1 -0.000000922 -0.000003138 -0.000001780 48 1 0.000001648 0.000000894 -0.000001936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009942 RMS 0.000003434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008678 RMS 0.000002361 Search for a local minimum. Step number 275 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 DE= 2.95D-09 DEPred=-1.10D-09 R=-2.69D+00 Trust test=-2.69D+00 RLast= 8.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00151 0.00198 0.00225 0.00272 0.00352 Eigenvalues --- 0.00458 0.00775 0.00880 0.01101 0.01230 Eigenvalues --- 0.01281 0.01461 0.01683 0.01838 0.01905 Eigenvalues --- 0.01928 0.01996 0.02029 0.02092 0.02103 Eigenvalues --- 0.02154 0.02173 0.02183 0.02188 0.02195 Eigenvalues --- 0.02288 0.02297 0.02369 0.02536 0.02627 Eigenvalues --- 0.02846 0.03154 0.03518 0.03735 0.03935 Eigenvalues --- 0.04460 0.04647 0.04849 0.04958 0.05186 Eigenvalues --- 0.05229 0.05473 0.05590 0.05940 0.06218 Eigenvalues --- 0.06867 0.07123 0.07761 0.08651 0.10154 Eigenvalues --- 0.10667 0.12063 0.12693 0.12790 0.13087 Eigenvalues --- 0.13725 0.14024 0.14487 0.14649 0.14808 Eigenvalues --- 0.15188 0.15235 0.15536 0.15903 0.16039 Eigenvalues --- 0.16882 0.16949 0.17401 0.17820 0.18327 Eigenvalues --- 0.19488 0.19769 0.20435 0.21162 0.21336 Eigenvalues --- 0.21539 0.22161 0.22349 0.22385 0.22733 Eigenvalues --- 0.23428 0.24550 0.24640 0.25012 0.25511 Eigenvalues --- 0.26260 0.26732 0.28370 0.28503 0.29129 Eigenvalues --- 0.30417 0.30846 0.31863 0.32543 0.32738 Eigenvalues --- 0.33338 0.33734 0.34202 0.34426 0.34767 Eigenvalues --- 0.35198 0.35260 0.35403 0.35489 0.35667 Eigenvalues --- 0.35825 0.36220 0.36413 0.36761 0.37093 Eigenvalues --- 0.37938 0.38483 0.38683 0.40809 0.41198 Eigenvalues --- 0.41801 0.42365 0.42475 0.43447 0.44269 Eigenvalues --- 0.44791 0.45391 0.46109 0.46799 0.47057 Eigenvalues --- 0.47790 0.48349 0.48693 0.49420 0.50512 Eigenvalues --- 0.51463 0.53598 0.54348 0.54790 0.57688 Eigenvalues --- 0.60083 0.64495 1.20260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 275 274 273 272 271 270 269 268 267 266 RFO step: Lambda=-4.61788521D-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=T Rises=F RFO-DIIS coefs: 0.28625 0.71375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021809 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 3.28324 0.00001 0.00002 0.00001 0.00003 3.28328 R2 3.24200 0.00000 0.00001 0.00000 0.00001 3.24201 R3 2.56030 0.00001 0.00001 0.00000 0.00001 2.56032 R4 2.52872 -0.00001 -0.00001 -0.00001 -0.00002 2.52870 R5 2.64241 -0.00000 -0.00000 -0.00000 -0.00001 2.64240 R6 1.83999 0.00000 0.00001 -0.00000 0.00001 1.83999 R7 2.54705 0.00000 0.00001 0.00000 0.00001 2.54706 R8 2.54725 -0.00001 0.00000 -0.00001 -0.00001 2.54724 R9 2.71971 -0.00001 -0.00001 -0.00001 -0.00002 2.71968 R10 2.49544 0.00000 -0.00000 0.00001 0.00001 2.49545 R11 2.56540 0.00000 0.00001 -0.00000 0.00001 2.56541 R12 2.48962 -0.00001 -0.00000 -0.00000 -0.00001 2.48961 R13 2.46129 0.00000 -0.00000 0.00000 -0.00000 2.46129 R14 2.60128 -0.00000 -0.00001 0.00001 -0.00000 2.60128 R15 2.19526 -0.00001 -0.00000 -0.00000 -0.00001 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04371 -0.00000 -0.00001 -0.00000 -0.00001 2.04370 R18 2.93209 0.00001 0.00000 0.00001 0.00001 2.93210 R19 2.06358 -0.00001 -0.00001 -0.00001 -0.00001 2.06357 R20 2.06303 -0.00001 -0.00001 0.00000 -0.00001 2.06302 R21 2.95278 0.00000 -0.00000 0.00001 0.00001 2.95279 R22 2.87474 0.00000 0.00001 0.00000 0.00001 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83684 -0.00000 -0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 -0.00001 0.00000 -0.00000 2.06722 R26 2.06371 0.00001 0.00001 0.00000 0.00002 2.06373 R27 2.06575 0.00000 0.00001 0.00000 0.00001 2.06576 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 0.00000 0.00000 -0.00000 0.00000 2.59096 R30 2.04169 -0.00000 -0.00001 -0.00001 -0.00001 2.04167 R31 2.77410 0.00000 0.00001 0.00000 0.00001 2.77411 R32 2.70177 -0.00001 -0.00001 -0.00001 -0.00001 2.70176 R33 2.64776 -0.00000 -0.00000 -0.00000 -0.00001 2.64775 R34 2.64693 0.00001 0.00001 0.00001 0.00001 2.64694 R35 2.61627 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R41 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R42 2.04909 0.00000 0.00001 0.00000 0.00001 2.04910 R43 2.63422 0.00000 0.00001 -0.00001 0.00000 2.63422 R44 2.63651 0.00001 0.00001 0.00000 0.00001 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 0.00000 2.61992 R46 2.04602 -0.00000 -0.00000 -0.00000 -0.00000 2.04602 R47 2.62001 -0.00001 -0.00001 -0.00000 -0.00001 2.62000 R48 2.62817 -0.00000 -0.00001 0.00000 -0.00001 2.62816 R49 2.04855 -0.00000 -0.00001 0.00000 -0.00001 2.04854 R50 2.61622 0.00000 -0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 -0.00001 0.00000 -0.00001 2.04923 A1 1.56256 -0.00000 -0.00000 -0.00000 -0.00000 1.56256 A2 1.86338 -0.00000 0.00000 -0.00001 -0.00001 1.86337 A3 1.91552 0.00001 0.00001 0.00000 0.00002 1.91554 A4 2.10023 -0.00000 -0.00002 0.00001 -0.00000 2.10022 A5 2.26392 -0.00001 -0.00001 -0.00001 -0.00002 2.26390 A6 1.78352 -0.00001 -0.00001 -0.00000 -0.00001 1.78351 A7 1.78416 0.00000 0.00000 0.00001 0.00001 1.78416 A8 1.96239 0.00000 0.00000 0.00000 0.00001 1.96240 A9 2.01405 -0.00000 0.00001 -0.00001 -0.00000 2.01405 A10 2.12030 -0.00000 -0.00001 -0.00001 -0.00001 2.12029 A11 2.14881 0.00000 -0.00000 0.00001 0.00001 2.14882 A12 1.92746 -0.00000 -0.00001 0.00000 -0.00001 1.92745 A13 2.14419 -0.00000 -0.00001 -0.00001 -0.00002 2.14417 A14 2.21154 0.00000 0.00002 0.00001 0.00002 2.21156 A15 1.95207 0.00000 0.00001 0.00001 0.00002 1.95209 A16 1.91234 -0.00000 0.00002 -0.00001 0.00001 1.91235 A17 1.85491 -0.00000 -0.00002 0.00001 -0.00000 1.85490 A18 1.92670 0.00000 0.00001 0.00000 0.00001 1.92671 A19 1.91591 0.00000 -0.00000 -0.00001 -0.00002 1.91589 A20 1.90001 -0.00000 -0.00001 -0.00001 -0.00002 1.89999 A21 1.92009 -0.00000 -0.00000 0.00001 0.00000 1.92009 A22 1.92680 0.00000 0.00001 0.00001 0.00002 1.92681 A23 1.86848 -0.00000 -0.00000 -0.00001 -0.00001 1.86848 A24 1.91608 0.00000 0.00002 -0.00000 0.00002 1.91610 A25 1.90542 0.00000 -0.00000 0.00001 0.00001 1.90543 A26 1.92638 -0.00001 -0.00002 -0.00002 -0.00004 1.92634 A27 1.93708 0.00000 0.00001 0.00001 0.00002 1.93709 A28 1.92199 0.00000 -0.00001 0.00000 -0.00001 1.92198 A29 1.88711 -0.00000 0.00000 -0.00001 -0.00001 1.88710 A30 1.91514 -0.00000 -0.00001 -0.00000 -0.00001 1.91513 A31 1.90898 0.00000 0.00001 0.00001 0.00002 1.90901 A32 1.89276 0.00000 -0.00001 -0.00000 -0.00002 1.89275 A33 1.91517 -0.00000 -0.00003 -0.00000 -0.00003 1.91514 A34 1.93199 0.00000 0.00003 -0.00000 0.00002 1.93201 A35 1.92707 -0.00000 -0.00000 0.00000 -0.00000 1.92707 A36 1.90126 0.00000 0.00000 0.00000 0.00000 1.90126 A37 1.89359 0.00000 -0.00000 -0.00000 -0.00000 1.89359 A38 1.89406 -0.00000 0.00000 0.00000 0.00001 1.89407 A39 1.98237 -0.00000 -0.00000 -0.00000 -0.00001 1.98236 A40 2.14002 0.00000 0.00001 0.00001 0.00001 2.14003 A41 2.16074 -0.00000 -0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 0.00000 -0.00000 0.00001 0.00000 1.92787 A43 2.11158 0.00000 0.00002 0.00000 0.00002 2.11160 A44 2.24341 -0.00000 -0.00001 -0.00001 -0.00002 2.24339 A45 1.98949 -0.00000 0.00001 -0.00000 0.00000 1.98950 A46 2.08478 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20883 0.00000 -0.00001 0.00001 0.00000 2.20883 A48 2.11808 0.00000 -0.00000 0.00000 -0.00000 2.11808 A49 2.09057 -0.00000 -0.00001 -0.00000 -0.00001 2.09056 A50 2.07454 0.00000 0.00001 -0.00000 0.00001 2.07454 A51 2.10878 -0.00000 -0.00001 -0.00000 -0.00001 2.10877 A52 2.09636 0.00000 -0.00000 0.00000 -0.00000 2.09636 A53 2.07784 0.00000 0.00001 -0.00000 0.00001 2.07785 A54 2.09212 0.00000 -0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 -0.00000 -0.00000 -0.00000 2.08835 A57 2.09467 -0.00000 -0.00000 -0.00000 -0.00001 2.09466 A58 2.09833 -0.00000 -0.00001 0.00000 -0.00000 2.09832 A59 2.09019 0.00000 0.00001 -0.00000 0.00001 2.09020 A60 2.09316 -0.00000 -0.00001 -0.00000 -0.00001 2.09315 A61 2.08874 0.00000 0.00001 0.00001 0.00002 2.08876 A62 2.10128 -0.00000 0.00000 -0.00001 -0.00001 2.10127 A63 2.10752 0.00000 -0.00000 0.00000 -0.00000 2.10752 A64 2.07926 0.00000 0.00001 0.00000 0.00001 2.07927 A65 2.09639 -0.00000 -0.00000 -0.00000 -0.00001 2.09638 A66 2.09860 -0.00001 -0.00001 -0.00000 -0.00002 2.09859 A67 2.13777 0.00001 0.00002 0.00000 0.00002 2.13779 A68 2.04631 -0.00000 -0.00001 0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08496 -0.00000 -0.00001 -0.00000 -0.00002 2.08494 A71 2.10434 0.00000 0.00001 0.00000 0.00001 2.10436 A72 2.07358 -0.00000 -0.00000 0.00000 -0.00000 2.07358 A73 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-0.00160 D115 -0.00109 0.00000 0.00002 -0.00000 0.00001 -0.00107 D116 3.13830 0.00000 0.00003 0.00000 0.00003 3.13833 D117 -0.00044 -0.00000 -0.00001 -0.00000 -0.00002 -0.00046 D118 3.14119 0.00000 0.00001 0.00001 0.00001 3.14121 D119 -3.13978 -0.00000 -0.00002 -0.00001 -0.00003 -3.13982 D120 0.00185 0.00000 -0.00000 -0.00000 -0.00001 0.00184 D121 3.13378 0.00000 0.00001 0.00002 0.00002 3.13380 D122 0.00104 0.00000 -0.00001 0.00001 -0.00000 0.00104 D123 -0.00785 0.00000 -0.00001 0.00001 -0.00000 -0.00785 D124 -3.14059 -0.00000 -0.00003 -0.00000 -0.00003 -3.14062 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000993 0.000006 NO RMS Displacement 0.000218 0.000004 NO Predicted change in Energy=-4.059326D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989598 7.932633 6.655186 2 9 0 -2.048456 10.786330 2.831780 3 9 0 2.369576 9.510037 -0.033308 4 8 0 1.063256 8.401872 4.432475 5 7 0 1.116165 11.122830 5.115058 6 7 0 2.082057 10.826785 6.007300 7 7 0 2.796622 12.409233 4.554813 8 7 0 -0.504010 7.371639 6.474174 9 7 0 3.790345 4.335418 11.992559 10 6 0 3.063918 11.625398 5.630504 11 6 0 1.562620 12.059134 4.254266 12 6 0 -0.124547 10.393513 5.118205 13 6 0 -0.076259 9.167886 4.167955 14 6 0 -1.366552 8.305747 4.350768 15 6 0 -1.345558 7.084269 3.427061 16 6 0 -1.491313 7.859259 5.778580 17 6 0 -2.204460 7.262004 8.025253 18 6 0 -0.879872 7.033824 7.754588 19 6 0 3.001865 4.798013 11.275755 20 6 0 0.115778 6.469317 8.673837 21 6 0 -0.119572 6.404946 10.053559 22 6 0 0.820876 5.856406 10.908796 23 6 0 2.028338 5.364762 10.395352 24 6 0 2.278125 5.434476 9.019403 25 6 0 1.329008 5.981860 8.171420 26 6 0 0.036602 9.654011 2.730895 27 6 0 1.163756 9.344260 1.971469 28 6 0 1.277950 9.821940 0.674976 29 6 0 0.301307 10.612532 0.089004 30 6 0 -0.827808 10.929818 0.836434 31 6 0 -0.939405 10.449649 2.130136 32 1 0 4.007948 11.647141 6.157384 33 1 0 0.960263 12.445473 3.443396 34 1 0 0.944298 8.018630 5.319622 35 1 0 -2.230683 8.930554 4.106719 36 1 0 -2.751820 7.052527 8.932886 37 1 0 -1.038900 6.806103 10.468490 38 1 0 0.634299 5.812715 11.976564 39 1 0 3.215059 5.056935 8.623786 40 1 0 1.516994 6.032281 7.104695 41 1 0 1.949464 8.739789 2.406816 42 1 0 0.429791 10.968712 -0.926759 43 1 0 -1.624429 11.544370 0.431894 44 1 0 -0.941863 11.060932 4.837138 45 1 0 -0.279926 10.058426 6.145528 46 1 0 -0.449801 6.490527 3.621293 47 1 0 -2.227597 6.459952 3.592028 48 1 0 -1.333209 7.398141 2.380231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862897 0.000000 3 F 8.714637 5.418179 0.000000 4 O 4.646101 4.234455 4.783065 0.000000 5 N 5.422789 3.916812 5.538756 2.805767 0.000000 6 N 5.875165 5.210250 6.189138 3.065653 1.347845 7 N 7.611299 5.392351 5.444131 4.367891 2.189211 8 N 2.554531 5.226132 7.428160 2.772407 4.306227 9 N 9.348537 12.634308 13.168779 9.007105 10.025977 10 C 7.164604 5.888401 6.085691 3.978573 2.076536 11 C 6.596599 4.084527 5.052956 3.695495 1.347943 12 C 4.077593 3.013879 5.791309 2.418209 1.439194 13 C 4.024886 2.879980 4.873376 1.398300 2.478040 14 C 2.843208 2.987576 5.884648 2.433080 3.831968 15 C 3.720669 3.814929 5.626786 2.923922 5.021891 16 C 1.737435 4.190677 7.170046 2.938069 4.229668 17 C 1.715596 6.278325 9.534981 4.988519 5.865301 18 C 2.543125 6.299280 8.794422 4.084573 5.260347 19 C 8.189819 11.518090 12.267757 7.973487 9.028475 20 C 3.982412 7.579586 9.494206 4.756221 5.943135 21 C 4.703171 8.664365 10.843539 6.081397 6.940769 22 C 6.076482 9.888144 11.639464 6.962822 7.835165 23 C 6.764798 10.159787 11.227497 6.761016 7.865679 24 C 6.291201 9.254637 9.928249 5.596540 6.996530 25 C 4.975423 7.937376 8.991572 4.461703 5.984666 26 C 5.246055 2.374824 3.619988 2.348881 3.001186 27 C 6.417183 3.624639 2.345339 2.637184 3.612164 28 C 7.585799 4.080052 1.338132 4.022621 4.629559 29 C 7.818354 3.615856 2.346953 4.932881 5.117189 30 C 6.893064 2.343497 3.604926 4.785200 4.703499 31 C 5.569087 1.354863 4.063584 3.674888 3.686231 32 H 7.937949 6.962807 6.751011 4.709384 3.118294 33 H 6.803141 3.489874 4.763446 4.164083 2.137322 34 H 4.155318 4.775573 5.736686 0.973682 3.115677 35 H 2.840155 2.258889 6.215948 3.351963 4.126041 36 H 2.453374 7.187454 10.614174 6.052210 6.790028 37 H 4.428948 8.670683 11.367354 6.587794 7.206780 38 H 6.778182 10.749935 12.685362 7.987555 8.689637 39 H 7.116375 9.699375 9.771910 5.778058 7.315163 40 H 4.911493 7.319236 7.985785 3.600223 5.480238 41 H 6.564638 4.511351 2.593064 2.236704 3.702411 42 H 8.854145 4.505729 2.586262 5.975895 6.082632 43 H 7.323776 2.552230 4.506329 5.753572 5.442479 44 H 4.157496 2.306819 6.090332 3.354825 2.077631 45 H 3.481533 3.826025 6.745265 2.735482 2.035655 46 H 4.211264 4.651123 5.515653 2.569162 5.112906 47 H 3.483155 4.396318 6.601521 3.912431 5.936564 48 H 4.615685 3.492177 4.898560 3.310925 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340938 6.321034 0.000000 9 N 8.993298 11.022434 7.623168 0.000000 10 C 1.320533 1.357555 5.615723 9.702950 0.000000 11 C 2.204910 1.317445 5.583149 11.157945 2.082320 12 C 2.418123 3.593573 3.333822 9.964118 3.456342 13 C 3.285340 4.348498 2.954339 9.976362 4.247249 14 C 4.581771 5.849124 2.474952 10.037632 5.682153 15 C 5.693207 6.839936 3.174222 10.358640 6.702275 16 C 4.650537 6.370735 1.302456 8.884082 5.912348 17 C 5.929083 7.971747 2.304212 7.761579 7.247746 18 C 5.119823 7.256045 1.376536 6.859499 6.414652 19 C 8.059079 10.155977 6.478417 1.161681 8.859226 20 C 5.473956 7.709467 2.456998 5.391649 6.673722 21 C 6.385299 8.648230 3.727504 4.830126 7.546598 22 C 7.093653 9.338962 4.870023 3.507947 8.134671 23 C 7.006538 9.182959 5.080943 2.591387 7.935475 24 C 6.179660 8.297508 4.239229 3.512036 7.101381 25 C 5.359459 7.519632 2.858686 4.834259 6.427728 26 C 4.036596 4.305304 4.417422 11.320620 4.632358 27 C 4.396485 4.328277 5.191052 11.506941 4.711979 28 C 5.485433 4.904446 6.542939 12.825823 5.567710 29 C 6.184109 5.422009 7.205714 13.902164 6.274244 30 C 5.934289 5.399213 6.674548 13.757636 6.213893 31 C 4.929895 4.865895 5.341758 12.530831 5.446243 32 H 2.098706 2.148565 6.223989 9.357238 1.081327 33 H 3.232983 2.146806 6.088801 12.119016 3.143458 34 H 3.106948 4.826327 1.961934 8.135977 4.195022 35 H 5.080121 6.129911 3.319105 10.934099 6.133262 36 H 6.794884 8.868317 3.346602 7.716489 8.101832 37 H 6.768196 9.004326 4.069460 5.634597 7.966482 38 H 7.928999 10.162288 5.831148 3.484722 8.942193 39 H 6.435903 8.413556 4.879566 3.492874 7.219922 40 H 4.950842 6.986048 2.505174 5.651432 5.987417 41 H 4.163726 4.335481 4.943154 10.708585 4.467764 42 H 7.129607 6.142037 8.281590 14.906464 7.097011 43 H 6.733359 6.106730 7.428066 14.660755 7.000908 44 H 3.250877 3.984207 4.059862 10.900751 4.122419 45 H 2.487659 4.185907 2.716072 9.138255 3.728531 46 H 5.559358 6.814822 2.986340 9.628157 6.538352 47 H 6.593624 7.846253 3.479754 10.549795 7.670550 48 H 6.047749 6.848019 4.177157 11.314942 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324558 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821602 3.911769 2.549805 1.531563 0.000000 16 C 5.411930 2.954080 2.511771 1.501187 2.480221 17 C 7.171031 4.752191 4.800039 3.910669 4.681098 18 C 6.593312 4.336882 4.250170 3.666147 4.352804 19 C 10.202775 8.888166 8.893337 8.907452 9.258998 20 C 7.271314 5.300905 5.255675 4.925312 5.481088 21 C 8.272328 6.345583 6.502003 6.139204 6.773109 22 C 9.127255 7.416880 7.563708 7.334292 7.885267 23 C 9.096398 7.600759 7.594311 7.530714 7.930760 24 C 8.191738 6.751609 6.558812 6.582098 6.864924 25 C 7.234081 5.558564 5.305965 5.221481 5.556757 26 C 3.230171 2.504412 1.521249 2.531925 2.999765 27 C 3.569425 3.558455 2.528497 3.625194 3.677358 28 C 4.230530 4.694249 3.802969 4.775319 4.685254 29 C 4.586172 5.051948 4.343662 5.125002 5.128687 30 C 4.321003 4.372157 3.842950 4.418884 4.665582 31 C 3.655475 3.097692 2.557468 3.116083 3.629429 32 H 3.125897 4.441733 5.175450 6.581339 7.545495 33 H 1.081481 2.862226 3.513110 4.834742 5.836060 34 H 4.224095 2.612101 1.920589 2.522130 3.114203 35 H 4.919241 2.756658 2.168322 1.093923 2.157348 36 H 8.097530 5.711090 5.859858 4.948265 5.682666 37 H 8.542764 6.506236 6.797164 6.307361 7.053591 38 H 9.975641 8.282310 8.528566 8.268698 8.867395 39 H 8.417485 7.205632 6.898342 7.057238 7.205224 40 H 6.667082 5.065683 4.582021 4.589945 4.777643 41 H 3.818477 3.793146 2.718167 3.868243 3.826070 42 H 5.414364 6.097518 5.427262 6.178230 6.098894 43 H 5.003278 5.053279 4.690699 5.090457 5.379712 44 H 2.758366 1.091994 2.186481 2.829834 4.238530 45 H 3.312805 1.091705 2.178379 2.733825 4.167883 46 H 5.954819 4.192831 2.758011 2.160460 1.092079 47 H 6.793757 4.714333 3.506117 2.173487 1.093150 48 H 5.798507 4.234338 2.812095 2.169765 1.092942 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536241 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208980 4.268148 1.429709 2.800276 24 C 5.530928 4.941837 3.759071 2.453571 2.421994 25 C 4.147833 3.761054 2.481840 3.719791 1.400701 26 C 3.852796 6.226900 5.739581 10.265872 6.742929 27 C 4.873264 7.233876 6.554311 10.517449 7.367854 28 C 6.129249 8.526841 7.908899 11.856991 8.750571 29 C 6.570028 8.971564 8.541868 12.893605 9.534149 30 C 5.856054 8.187011 7.939920 12.698222 9.067044 31 C 4.508421 6.820106 6.580719 11.450630 7.731524 32 H 6.688304 7.830221 6.908295 8.609325 6.949200 33 H 5.700585 7.607709 7.159499 11.135422 7.986558 34 H 2.483595 4.219905 3.197890 7.076827 3.786498 35 H 2.118834 4.259068 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211996 6.608839 2.937747 37 H 4.827948 2.745138 2.728079 4.583872 2.160437 38 H 6.864516 5.076598 4.648538 2.669479 3.407051 39 H 6.172370 5.881475 4.629477 2.673094 3.406298 40 H 3.761162 4.026023 2.677764 4.596303 2.148630 41 H 4.897251 7.141832 6.286026 9.762337 6.913247 42 H 7.636812 10.040791 9.621036 13.913821 10.607289 43 H 6.494983 8.736944 8.632568 13.583271 9.834333 44 H 3.382146 5.117624 4.973223 9.809838 6.076330 45 H 2.537409 3.880357 3.478107 8.047442 4.408019 46 H 2.758996 4.803006 4.190973 8.565593 5.084144 47 H 2.698366 4.505253 4.412776 9.441873 5.596094 48 H 3.433133 5.713483 5.405733 10.231514 6.524703 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410876 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012629 9.050688 9.006030 7.897736 6.689867 27 C 8.695210 9.599922 9.356586 8.136436 7.054958 28 C 10.079024 10.984782 10.719852 9.480488 8.422914 29 C 10.824661 11.830409 11.693696 10.510571 9.371485 30 C 10.292301 11.397813 11.423674 10.334727 9.106929 31 C 8.933777 10.062869 10.147776 9.108592 7.848818 32 H 7.726397 8.140390 7.832465 7.055540 6.582437 33 H 9.019328 9.958285 9.980328 9.054429 8.016762 34 H 5.113312 5.994106 5.829339 4.705882 3.525505 35 H 6.797088 8.064158 8.390533 7.529035 6.155322 36 H 2.933258 4.254301 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389803 3.870900 3.400426 38 H 2.148722 1.084826 2.155049 3.404413 3.871738 39 H 3.870549 3.404781 2.154417 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258637 9.048274 8.672585 7.399960 6.420420 42 H 11.903661 12.898410 12.733806 11.531272 10.414132 43 H 11.011572 12.169549 12.280096 11.238596 9.978205 44 H 7.040271 8.188978 8.494833 7.714704 6.486236 45 H 5.352228 6.446508 6.739405 6.015288 4.828178 46 H 6.441306 7.424582 7.300438 6.139740 4.911879 47 H 6.796924 7.949374 8.099237 7.128080 5.817975 48 H 7.831942 8.930479 8.926186 7.808733 6.529251 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386403 0.000000 29 C 2.822839 2.428170 1.386445 0.000000 30 C 2.442103 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381249 2.725467 2.394184 1.384443 32 H 5.611148 5.560088 6.390700 7.185739 7.225760 33 H 3.025404 3.438822 3.827270 3.878897 3.505803 34 H 3.193727 3.607712 4.993594 5.873766 5.631549 35 H 2.748975 4.031459 4.988179 5.038061 4.081651 36 H 7.280639 8.309338 9.596966 10.010468 9.180835 37 H 8.314906 9.137467 10.505997 11.136373 10.479794 38 H 10.029715 10.623279 12.008916 12.824321 12.346052 39 H 8.121690 8.175715 9.467906 10.592314 10.558332 40 H 5.868442 6.119149 7.467258 8.466198 8.293073 41 H 2.144731 1.082705 2.149710 3.405267 3.869827 42 H 3.906593 3.402539 2.144764 1.084042 2.166084 43 H 3.408502 3.871014 3.383734 2.166647 1.084405 44 H 2.715341 3.948753 4.877116 4.928622 4.004476 45 H 3.453036 4.474038 5.692964 6.109529 5.407955 46 H 3.322202 3.670051 4.771186 5.480160 5.254106 47 H 4.008760 4.737796 5.665775 5.992533 5.434373 48 H 2.662386 3.192068 3.949790 4.272432 3.887349 31 32 33 34 35 31 C 0.000000 32 H 6.490687 0.000000 33 H 3.052328 4.158299 0.000000 34 H 4.430689 4.822229 4.808058 0.000000 35 H 2.807477 7.106729 4.793412 3.518984 0.000000 36 H 7.816821 8.631822 8.543883 5.258357 5.204849 37 H 9.100191 8.215349 9.227736 5.649260 6.812178 38 H 10.996811 8.904206 10.812710 7.019761 8.936639 39 H 9.407891 7.081145 9.301131 4.984525 8.066283 40 H 7.091775 6.215215 7.405680 2.731309 5.606508 41 H 3.368343 5.172699 3.973048 3.164627 4.516602 42 H 3.389503 7.965460 4.643326 6.927119 6.047157 43 H 2.133471 8.032153 4.069615 6.551266 4.550156 44 H 2.775163 5.156290 2.734513 3.611924 2.594818 45 H 4.087950 4.572748 3.812818 2.518256 3.038798 46 H 4.258862 7.272823 6.122198 2.676365 3.059561 47 H 4.440073 8.507056 6.783141 3.933824 2.523646 48 H 3.086961 7.800567 5.644989 3.769889 2.476795 36 37 38 39 40 36 H 0.000000 37 H 2.313633 0.000000 38 H 4.718783 2.461850 0.000000 39 H 6.299331 4.955672 4.297981 0.000000 40 H 4.754572 4.294940 4.956053 2.478379 0.000000 41 H 8.218182 8.812494 10.093438 7.335929 5.439457 42 H 11.075728 12.220314 13.896830 11.572369 9.489711 43 H 9.680626 11.114283 13.085608 11.515839 9.207494 44 H 6.009859 7.058691 8.999971 8.225976 6.039464 45 H 4.786967 5.462751 7.270685 6.585711 4.512069 46 H 5.816197 6.879733 8.452529 6.364850 4.026457 47 H 5.399140 6.987027 8.883119 7.543841 5.152057 48 H 6.713359 8.115237 9.923420 8.071553 5.684170 41 42 43 44 45 41 H 0.000000 42 H 4.288383 0.000000 43 H 4.953656 2.529258 0.000000 44 H 4.433277 5.925576 4.483947 0.000000 45 H 4.548291 7.165861 6.054860 1.776249 0.000000 46 H 3.505795 6.443027 6.090431 4.754892 4.373845 47 H 4.904102 6.914482 6.016774 4.936843 4.823152 48 H 3.546359 5.176227 4.590429 4.427819 4.729057 46 47 48 46 H 0.000000 47 H 1.778300 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340535 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086038175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711884396 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000021 0.000062 -0.000072 Rot= 1.000000 -0.000002 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000532 -0.000000953 2 9 -0.000000198 -0.000000088 -0.000000032 3 9 0.000000428 0.000000959 0.000000642 4 8 -0.000000323 -0.000000015 0.000000267 5 7 -0.000000356 0.000000079 0.000001055 6 7 -0.000000920 0.000000390 -0.000000078 7 7 -0.000000902 0.000000498 0.000001334 8 7 -0.000000570 -0.000000154 -0.000000221 9 7 -0.000000280 0.000000313 0.000000140 10 6 -0.000000506 0.000000751 0.000000397 11 6 -0.000000490 0.000000212 0.000000366 12 6 0.000000052 0.000000076 0.000000141 13 6 0.000000136 -0.000000031 -0.000000039 14 6 0.000000516 -0.000000510 -0.000000016 15 6 0.000000361 -0.000000592 -0.000000460 16 6 0.000000197 -0.000000398 -0.000000497 17 6 0.000000106 -0.000001105 -0.000000763 18 6 0.000000494 -0.000000334 -0.000000537 19 6 0.000000144 0.000000216 0.000000666 20 6 -0.000000397 -0.000000112 -0.000000046 21 6 0.000000045 -0.000000652 -0.000000430 22 6 -0.000000608 -0.000000070 -0.000000222 23 6 -0.000000554 -0.000000018 -0.000000242 24 6 0.000000060 0.000000174 -0.000000069 25 6 0.000000043 0.000000026 0.000000295 26 6 0.000000502 -0.000000126 -0.000000402 27 6 0.000000586 0.000000626 -0.000000304 28 6 0.000000680 0.000000453 0.000000785 29 6 0.000000739 0.000000237 0.000000165 30 6 0.000000305 0.000000241 -0.000000362 31 6 0.000000381 -0.000000285 -0.000000144 32 1 -0.000000840 0.000000757 0.000000926 33 1 -0.000000679 0.000000286 0.000000168 34 1 0.000000306 0.000000230 0.000000270 35 1 0.000000254 -0.000000488 -0.000000465 36 1 -0.000000579 -0.000000941 -0.000000313 37 1 -0.000000505 -0.000000674 -0.000000235 38 1 -0.000000490 -0.000000500 -0.000000047 39 1 0.000000263 0.000000405 0.000000351 40 1 0.000000350 0.000000136 -0.000000083 41 1 0.000000119 0.000000833 0.000000109 42 1 0.000000513 0.000000497 0.000000178 43 1 0.000000135 -0.000000037 -0.000000146 44 1 -0.000000820 -0.000000259 -0.000000085 45 1 -0.000000317 0.000000054 0.000000081 46 1 0.000000677 0.000000026 -0.000000296 47 1 0.000001022 -0.000000371 -0.000000713 48 1 0.000000765 -0.000000184 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001334 RMS 0.000000469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000149 Search for a local minimum. Step number 276 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 DE= -3.96D-09 DEPred=-4.06D-09 R= 9.75D-01 Trust test= 9.75D-01 RLast= 7.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00195 0.00262 0.00316 0.00377 0.00462 Eigenvalues --- 0.00726 0.00801 0.00990 0.01255 0.01340 Eigenvalues --- 0.01502 0.01587 0.01776 0.01862 0.01945 Eigenvalues --- 0.01962 0.02007 0.02021 0.02117 0.02142 Eigenvalues --- 0.02155 0.02184 0.02201 0.02206 0.02271 Eigenvalues --- 0.02302 0.02344 0.02467 0.02513 0.02683 Eigenvalues --- 0.02900 0.03299 0.03667 0.04000 0.04244 Eigenvalues --- 0.04738 0.04788 0.05021 0.05283 0.05337 Eigenvalues --- 0.05475 0.05511 0.05649 0.06205 0.06549 Eigenvalues --- 0.07020 0.07293 0.07962 0.08634 0.10414 Eigenvalues --- 0.11267 0.11553 0.12204 0.13025 0.13372 Eigenvalues --- 0.13777 0.13962 0.14271 0.14680 0.14837 Eigenvalues --- 0.15160 0.15280 0.15549 0.16040 0.16175 Eigenvalues --- 0.16959 0.17334 0.17814 0.17976 0.18342 Eigenvalues --- 0.19654 0.19776 0.20775 0.21238 0.21367 Eigenvalues --- 0.21693 0.22085 0.22316 0.22518 0.22937 Eigenvalues --- 0.23274 0.24602 0.25050 0.25428 0.26198 Eigenvalues --- 0.26833 0.27266 0.28074 0.28794 0.29370 Eigenvalues --- 0.30130 0.30487 0.31824 0.32325 0.33406 Eigenvalues --- 0.34060 0.34218 0.34305 0.34503 0.35072 Eigenvalues --- 0.35153 0.35261 0.35464 0.35633 0.35679 Eigenvalues --- 0.35949 0.36049 0.36566 0.36905 0.37192 Eigenvalues --- 0.37744 0.38299 0.38694 0.40182 0.41489 Eigenvalues --- 0.41600 0.42467 0.42958 0.43001 0.44383 Eigenvalues --- 0.44847 0.45205 0.46572 0.47029 0.47608 Eigenvalues --- 0.48021 0.48610 0.49244 0.50461 0.51136 Eigenvalues --- 0.51546 0.51980 0.54382 0.55186 0.56688 Eigenvalues --- 0.59237 0.64423 1.18646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 276 275 274 273 272 271 270 269 268 267 RFO step: Lambda=-1.96058550D-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: 0.98622 0.01378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 -0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 0.00000 -0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 -0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 -0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 -0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 -0.00000 0.00000 0.00000 2.49545 R11 2.56541 -0.00000 -0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 -0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 -0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 0.00000 -0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 -0.00000 0.00000 0.00000 2.89423 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 -0.00000 -0.00000 2.06721 R26 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R27 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 -0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 -0.00000 0.00000 0.00000 2.59096 R30 2.04167 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 -0.00000 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0.00000 0.00000 -0.00107 D116 3.13833 0.00000 -0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 -0.00000 0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 -0.00000 -0.00001 -0.00001 3.13380 D122 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00785 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.579188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989589 7.932649 6.655185 2 9 0 -2.048452 10.786326 2.831791 3 9 0 2.369584 9.510072 -0.033307 4 8 0 1.063260 8.401855 4.432465 5 7 0 1.116163 11.122825 5.115050 6 7 0 2.082076 10.826775 6.007267 7 7 0 2.796591 12.409264 4.554801 8 7 0 -0.504009 7.371625 6.474171 9 7 0 3.790334 4.335414 11.992569 10 6 0 3.063918 11.625410 5.630471 11 6 0 1.562589 12.059152 4.254268 12 6 0 -0.124541 10.393495 5.118207 13 6 0 -0.076254 9.167872 4.167951 14 6 0 -1.366545 8.305731 4.350763 15 6 0 -1.345549 7.084249 3.427060 16 6 0 -1.491309 7.859251 5.778576 17 6 0 -2.204455 7.262020 8.025256 18 6 0 -0.879871 7.033825 7.754588 19 6 0 3.001853 4.798009 11.275766 20 6 0 0.115776 6.469315 8.673839 21 6 0 -0.119567 6.404967 10.053564 22 6 0 0.820877 5.856426 10.908804 23 6 0 2.028328 5.364756 10.395360 24 6 0 2.278107 5.434444 9.019409 25 6 0 1.328994 5.981830 8.171423 26 6 0 0.036606 9.654006 2.730893 27 6 0 1.163761 9.344268 1.971465 28 6 0 1.277955 9.821962 0.674979 29 6 0 0.301312 10.612557 0.089012 30 6 0 -0.827805 10.929832 0.836444 31 6 0 -0.939402 10.449649 2.130142 32 1 0 4.007957 11.647156 6.157335 33 1 0 0.960213 12.445497 3.443415 34 1 0 0.944311 8.018620 5.319616 35 1 0 -2.230677 8.930537 4.106709 36 1 0 -2.751816 7.052557 8.932892 37 1 0 -1.038886 6.806146 10.468496 38 1 0 0.634306 5.812754 11.976574 39 1 0 3.215034 5.056882 8.623793 40 1 0 1.516975 6.032232 7.104696 41 1 0 1.949470 8.739795 2.406806 42 1 0 0.429796 10.968748 -0.926747 43 1 0 -1.624428 11.544387 0.431911 44 1 0 -0.941868 11.060905 4.837153 45 1 0 -0.279904 10.058403 6.145531 46 1 0 -0.449794 6.490508 3.621298 47 1 0 -2.227589 6.459935 3.592026 48 1 0 -1.333195 7.398119 2.380230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862875 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646098 4.234455 4.783068 0.000000 5 N 5.422770 3.916796 5.538737 2.805779 0.000000 6 N 5.875164 5.210235 6.189095 3.065652 1.347845 7 N 7.611280 5.392322 5.444115 4.367920 2.189211 8 N 2.554530 5.226128 7.428173 2.772412 4.306235 9 N 9.348537 12.634301 13.168801 9.007112 10.025987 10 C 7.164599 5.888379 6.085650 3.978587 2.076536 11 C 6.596572 4.084500 5.052954 3.695525 1.347943 12 C 4.077569 3.013876 5.791303 2.418210 1.439193 13 C 4.024877 2.879980 4.873376 1.398299 2.478042 14 C 2.843207 2.987578 5.884655 2.433078 3.831969 15 C 3.720678 3.814943 5.626808 2.923916 5.021894 16 C 1.737434 4.190670 7.170054 2.938070 4.229667 17 C 1.715597 6.278308 9.534988 4.988520 5.865288 18 C 2.543125 6.299269 8.794434 4.084577 5.260345 19 C 8.189818 11.518083 12.267780 7.973495 9.028485 20 C 3.982412 7.579578 9.494222 4.756227 5.943140 21 C 4.703171 8.664347 10.843547 6.081398 6.940759 22 C 6.076481 9.888129 11.639476 6.962824 7.835160 23 C 6.764797 10.159781 11.227520 6.761025 7.865690 24 C 6.291201 9.254641 9.928281 5.596556 6.996557 25 C 4.975423 7.937380 8.991602 4.461720 5.984692 26 C 5.246046 2.374825 3.619987 2.348882 3.001178 27 C 6.417182 3.624638 2.345338 2.637188 3.612154 28 C 7.585797 4.080052 1.338132 4.022624 4.629541 29 C 7.818348 3.615856 2.346952 4.932884 5.117168 30 C 6.893052 2.343497 3.604925 4.785202 4.703480 31 C 5.569073 1.354863 4.063582 3.674888 3.686216 32 H 7.937952 6.962784 6.750958 4.709394 3.118294 33 H 6.803103 3.489842 4.763469 4.164118 2.137322 34 H 4.155323 4.775573 5.736690 0.973681 3.115681 35 H 2.840151 2.258888 6.215947 3.351961 4.126041 36 H 2.453374 7.187433 10.614181 6.052211 6.790011 37 H 4.428949 8.670658 11.367354 6.587790 7.206756 38 H 6.778182 10.749915 12.685369 7.987554 8.689623 39 H 7.116375 9.699386 9.771952 5.778079 7.315203 40 H 4.911494 7.319249 7.985825 3.600249 5.480280 41 H 6.564642 4.511350 2.593062 2.236709 3.702407 42 H 8.854139 4.505729 2.586262 5.975899 6.082610 43 H 7.323760 2.552230 4.506329 5.753574 5.442458 44 H 4.157450 2.306816 6.090335 3.354826 2.077631 45 H 3.481519 3.826031 6.745257 2.735477 2.035654 46 H 4.211271 4.651138 5.515686 2.569158 5.112913 47 H 3.483171 4.396329 6.601543 3.912427 5.936566 48 H 4.615692 3.492198 4.898579 3.310914 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340956 6.321056 0.000000 9 N 8.993318 11.022476 7.623168 0.000000 10 C 1.320533 1.357555 5.615748 9.702991 0.000000 11 C 2.204909 1.317445 5.583162 11.157970 2.082320 12 C 2.418123 3.593573 3.333816 9.964108 3.456342 13 C 3.285336 4.348507 2.954340 9.976362 4.247251 14 C 4.581774 5.849130 2.474951 10.037631 5.682159 15 C 5.693205 6.839949 3.174217 10.358636 6.702280 16 C 4.650546 6.370740 1.302456 8.884081 5.912358 17 C 5.929089 7.971740 2.304212 7.761578 7.247753 18 C 5.119837 7.256056 1.376536 6.859498 6.414671 19 C 8.059100 10.156018 6.478418 1.161681 8.859268 20 C 5.473975 7.709490 2.456998 5.391649 6.673751 21 C 6.385306 8.648234 3.727504 4.830126 7.546612 22 C 7.093663 9.338976 4.870023 3.507949 8.134692 23 C 7.006562 9.182998 5.080944 2.591387 7.935516 24 C 6.179697 8.297569 4.239231 3.512034 7.101441 25 C 5.359496 7.519687 2.858688 4.834257 6.427783 26 C 4.036578 4.305299 4.417426 11.320625 4.632343 27 C 4.396456 4.328275 5.191063 11.506956 4.711956 28 C 5.485395 4.904427 6.542949 12.825838 5.567673 29 C 6.184072 5.421978 7.205722 13.902175 6.274203 30 C 5.934259 5.399180 6.674551 13.757641 6.213858 31 C 4.929873 4.865872 5.341758 12.530832 5.446218 32 H 2.098706 2.148565 6.224017 9.357291 1.081327 33 H 3.232983 2.146807 6.088810 12.119038 3.143459 34 H 3.106945 4.826348 1.961945 8.135979 4.195033 35 H 5.080126 6.129907 3.319105 10.934099 6.133264 36 H 6.794889 8.868304 3.346603 7.716491 8.101835 37 H 6.768192 9.004310 4.069458 5.634597 7.966480 38 H 7.929002 10.162290 5.831148 3.484724 8.942204 39 H 6.435951 8.413638 4.879569 3.492870 7.219998 40 H 4.950892 6.986123 2.505178 5.651430 5.987488 41 H 4.163699 4.335493 4.943167 10.708605 4.467749 42 H 7.129568 6.142001 8.281598 14.906478 7.096965 43 H 6.733330 6.106689 7.428067 14.660756 7.000870 44 H 3.250880 3.984203 4.059844 10.900732 4.122419 45 H 2.487662 4.185904 2.716063 9.138233 3.728531 46 H 5.559355 6.814846 2.986334 9.628151 6.538362 47 H 6.593626 7.846263 3.479751 10.549793 7.670557 48 H 6.047740 6.848027 4.177152 11.314936 6.911488 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324568 1.551602 0.000000 14 C 4.762069 2.547607 1.562549 0.000000 15 C 5.821614 3.911770 2.549806 1.531563 0.000000 16 C 5.411929 2.954070 2.511768 1.501186 2.480221 17 C 7.171014 4.752168 4.800032 3.910668 4.681103 18 C 6.593312 4.336866 4.250168 3.666146 4.352804 19 C 10.202800 8.888157 8.893339 8.907451 9.258995 20 C 7.271324 5.300892 5.255675 4.925311 5.481086 21 C 8.272321 6.345559 6.501997 6.139202 6.773109 22 C 9.127255 7.416860 7.563704 7.334290 7.885267 23 C 9.096421 7.600751 7.594313 7.530714 7.930757 24 C 8.191782 6.751613 6.558822 6.582099 6.864919 25 C 7.234121 5.558568 5.305975 5.221484 5.556752 26 C 3.230173 2.504412 1.521249 2.531928 2.999775 27 C 3.569432 3.558453 2.528498 3.625199 3.677374 28 C 4.230525 4.694244 3.802969 4.775326 4.685275 29 C 4.586154 5.051944 4.343663 5.125009 5.128710 30 C 4.320979 4.372154 3.842951 4.418889 4.665604 31 C 3.655457 3.097690 2.557468 3.116086 3.629444 32 H 3.125897 4.441733 5.175449 6.581345 7.545498 33 H 1.081482 2.862225 3.513124 4.834744 5.836076 34 H 4.224113 2.612095 1.920590 2.522135 3.114205 35 H 4.919235 2.756661 2.168321 1.093923 2.157348 36 H 8.097506 5.711064 5.859851 4.948265 5.682673 37 H 8.542738 6.506203 6.797152 6.307358 7.053594 38 H 9.975631 8.282284 8.528558 8.268696 8.867396 39 H 8.417547 7.205645 6.898357 7.057242 7.205218 40 H 6.667142 5.065701 4.582040 4.589949 4.777635 41 H 3.818498 3.793144 2.718168 3.868248 3.826082 42 H 5.414343 6.097514 5.427263 6.178237 6.098919 43 H 5.003246 5.053275 4.690700 5.090462 5.379733 44 H 2.758361 1.091994 2.186480 2.829825 4.238527 45 H 3.312801 1.091705 2.178381 2.733832 4.167886 46 H 5.954841 4.192831 2.758014 2.160460 1.092078 47 H 6.793765 4.714333 3.506117 2.173487 1.093150 48 H 5.798518 4.234341 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613835 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530930 4.941836 3.759071 2.453570 2.421994 25 C 4.147835 3.761052 2.481840 3.719790 1.400701 26 C 3.852796 6.226895 5.739581 10.265878 6.742932 27 C 4.873270 7.233880 6.554318 10.517465 7.367866 28 C 6.129255 8.526844 7.908906 11.857008 8.750582 29 C 6.570031 8.971562 8.541872 12.893617 9.534156 30 C 5.856054 8.187003 7.939918 12.698227 9.067046 31 C 4.508418 6.820096 6.580714 11.450632 7.731522 32 H 6.688319 7.830237 6.908321 8.609378 6.949238 33 H 5.700578 7.607682 7.159492 11.135443 7.986562 34 H 2.483603 4.219912 3.197897 7.076831 3.786506 35 H 2.118834 4.259066 4.327726 9.790431 5.694044 36 H 3.491324 1.080409 2.211997 6.608840 2.937748 37 H 4.827946 2.745140 2.728079 4.583871 2.160437 38 H 6.864515 5.076599 4.648538 2.669479 3.407052 39 H 6.172373 5.881474 4.629477 2.673093 3.406298 40 H 3.761165 4.026022 2.677763 4.596302 2.148630 41 H 4.897259 7.141841 6.286038 9.762358 6.913264 42 H 7.636816 10.040790 9.621041 13.913836 10.607298 43 H 6.494981 8.736932 8.632563 13.583273 9.834331 44 H 3.382123 5.117583 4.973193 9.809819 6.076304 45 H 2.537406 3.880337 3.478088 8.047421 4.407999 46 H 2.758996 4.803010 4.190972 8.565588 5.084141 47 H 2.698369 4.505264 4.412780 9.441872 5.596095 48 H 3.433132 5.713487 5.405732 10.231509 6.524700 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012625 9.050686 9.006036 7.897751 6.689881 27 C 8.695214 9.599929 9.356602 8.136461 7.054982 28 C 10.079027 10.984788 10.719868 9.480513 8.422939 29 C 10.824659 11.830411 11.693708 10.510593 9.371506 30 C 10.292293 11.397808 11.423679 10.334742 9.106943 31 C 8.933767 10.062861 10.147778 9.108603 7.848828 32 H 7.726422 8.140423 7.832519 7.055610 6.582500 33 H 9.019313 9.958278 9.980347 9.054470 8.016798 34 H 5.113313 5.994108 5.829345 4.705895 3.525521 35 H 6.797086 8.064157 8.390533 7.529038 6.155325 36 H 2.933260 4.254303 5.276103 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258647 9.048287 8.672607 7.399991 6.420449 42 H 11.903660 12.898412 12.733819 11.531296 10.414154 43 H 11.011560 12.169540 12.280098 11.238608 9.978216 44 H 7.040233 8.188945 8.494814 7.714698 6.486230 45 H 5.352198 6.446479 6.739385 6.015280 4.828171 46 H 6.441305 7.424581 7.300433 6.139733 4.911871 47 H 6.796930 7.949378 8.099235 7.128073 5.817968 48 H 7.831941 8.930477 8.926182 7.808727 6.529245 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384884 1.390764 0.000000 31 C 1.395185 2.381247 2.725466 2.394185 1.384443 32 H 5.611130 5.560059 6.390655 7.185691 7.225720 33 H 3.025418 3.438850 3.827288 3.878896 3.505787 34 H 3.193729 3.607716 4.993598 5.873770 5.631552 35 H 2.748972 4.031457 4.988178 5.038060 4.081650 36 H 7.280633 8.309341 9.596968 10.010464 9.180825 37 H 8.314895 9.137464 10.505992 11.136362 10.479778 38 H 10.029710 10.623282 12.008917 12.824317 12.346042 39 H 8.121713 8.175748 9.467941 10.592345 10.558356 40 H 5.868466 6.119183 7.467292 8.466229 8.293097 41 H 2.144730 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715346 3.948758 4.877119 4.928626 4.004480 45 H 3.453037 4.474034 5.692958 6.109527 5.407956 46 H 3.322218 3.670076 4.771217 5.480191 5.254132 47 H 4.008768 4.737810 5.665795 5.992555 5.434391 48 H 2.662396 3.192080 3.949811 4.272459 3.887376 31 32 33 34 35 31 C 0.000000 32 H 6.490660 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822237 4.808079 0.000000 35 H 2.807474 7.106732 4.793400 3.518989 0.000000 36 H 7.816808 8.631836 8.543847 5.258364 5.204847 37 H 9.100173 8.215358 9.227700 5.649258 6.812175 38 H 10.996798 8.904230 10.812692 7.019760 8.936636 39 H 9.407910 7.081232 9.301191 4.984542 8.066288 40 H 7.091794 6.215291 7.405736 2.731335 5.606513 41 H 3.368342 5.172677 3.973086 3.164633 4.516601 42 H 3.389504 7.965406 4.643322 6.927123 6.047156 43 H 2.133472 8.032111 4.069585 6.551269 4.550153 44 H 2.775167 5.156291 2.734504 3.611917 2.594812 45 H 4.087953 4.572748 3.812813 2.518243 3.038814 46 H 4.258880 7.272830 6.122227 2.676367 3.059560 47 H 4.440084 8.507063 6.783150 3.933830 2.523645 48 H 3.086981 7.800561 5.645008 3.769887 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299330 4.955672 4.297980 0.000000 40 H 4.754571 4.294941 4.956053 2.478379 0.000000 41 H 8.218191 8.812497 10.093447 7.335968 5.439496 42 H 11.075725 12.220304 13.896826 11.572403 9.489743 43 H 9.680611 11.114262 13.085593 11.515861 9.207515 44 H 6.009812 7.058641 8.999931 8.225981 6.039471 45 H 4.786945 5.462715 7.270652 6.585710 4.512075 46 H 5.816205 6.879736 8.452530 6.364841 4.026445 47 H 5.399155 6.987039 8.883127 7.543831 5.152043 48 H 6.713366 8.115238 9.923420 8.071546 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433281 5.925580 4.483950 0.000000 45 H 4.548286 7.165858 6.054862 1.776249 0.000000 46 H 3.505817 6.443061 6.090456 4.754890 4.373842 47 H 4.904114 6.914506 6.016792 4.936836 4.823157 48 H 3.546363 5.176256 4.590458 4.427823 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340543 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086903038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712749213 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000009 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000835 -0.000000516 2 9 0.000000106 -0.000000414 -0.000000375 3 9 0.000000769 0.000000821 0.000000430 4 8 0.000000353 0.000000325 0.000000028 5 7 -0.000000274 0.000000174 0.000000507 6 7 -0.000000846 0.000000366 0.000000424 7 7 -0.000000518 0.000000837 0.000000459 8 7 0.000000191 -0.000000314 -0.000000016 9 7 -0.000000407 0.000000441 0.000000180 10 6 -0.000000881 0.000000357 0.000000911 11 6 -0.000000864 0.000000204 0.000000405 12 6 -0.000000107 0.000000053 0.000000074 13 6 0.000000086 0.000000023 0.000000109 14 6 0.000000255 -0.000000277 -0.000000504 15 6 0.000000563 -0.000000168 -0.000000370 16 6 0.000000125 -0.000000419 -0.000000388 17 6 -0.000000139 -0.000000826 -0.000000438 18 6 -0.000000254 -0.000000373 -0.000000512 19 6 0.000000148 -0.000000063 0.000000421 20 6 -0.000000182 -0.000000259 -0.000000026 21 6 -0.000000420 -0.000000430 -0.000000301 22 6 -0.000000464 -0.000000248 -0.000000131 23 6 -0.000000268 0.000000097 0.000000034 24 6 0.000000155 0.000000164 0.000000120 25 6 0.000000018 0.000000069 -0.000000067 26 6 0.000000072 0.000000120 0.000000079 27 6 0.000000590 0.000000342 0.000000252 28 6 0.000000678 0.000000541 0.000000187 29 6 0.000000315 0.000000447 0.000000133 30 6 0.000000245 0.000000060 0.000000061 31 6 -0.000000161 0.000000164 -0.000000111 32 1 -0.000000755 0.000000813 0.000000904 33 1 -0.000000508 0.000000316 0.000000354 34 1 0.000000085 0.000000087 0.000000161 35 1 0.000000124 -0.000000482 -0.000000421 36 1 -0.000000188 -0.000000914 -0.000000814 37 1 -0.000000441 -0.000000685 -0.000000387 38 1 -0.000000539 -0.000000408 -0.000000103 39 1 0.000000278 0.000000401 0.000000234 40 1 0.000000306 0.000000142 -0.000000015 41 1 0.000000511 0.000000562 0.000000327 42 1 0.000000605 0.000000465 0.000000180 43 1 0.000000283 -0.000000134 -0.000000096 44 1 -0.000000487 -0.000000272 -0.000000051 45 1 -0.000000478 -0.000000212 -0.000000063 46 1 0.000000892 -0.000000076 -0.000000234 47 1 0.000000774 -0.000000469 -0.000000616 48 1 0.000000800 -0.000000114 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000068 Search for a local minimum. Step number 277 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 DE= -5.41D-11 DEPred=-2.58D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00224 0.00310 0.00334 0.00474 0.00480 Eigenvalues --- 0.00747 0.00828 0.00941 0.01202 0.01314 Eigenvalues --- 0.01534 0.01603 0.01754 0.01836 0.01862 Eigenvalues --- 0.01970 0.02029 0.02047 0.02100 0.02145 Eigenvalues --- 0.02163 0.02179 0.02192 0.02207 0.02283 Eigenvalues --- 0.02300 0.02357 0.02472 0.02568 0.02696 Eigenvalues --- 0.02856 0.03507 0.03812 0.04122 0.04376 Eigenvalues --- 0.04771 0.04819 0.04932 0.05197 0.05386 Eigenvalues --- 0.05443 0.05642 0.05728 0.06105 0.06693 Eigenvalues --- 0.07023 0.07736 0.08005 0.08578 0.10713 Eigenvalues --- 0.11863 0.12055 0.12305 0.13031 0.13414 Eigenvalues --- 0.13653 0.13943 0.14274 0.14707 0.14950 Eigenvalues --- 0.15203 0.15346 0.15501 0.16017 0.16110 Eigenvalues --- 0.16498 0.17442 0.17805 0.18277 0.18621 Eigenvalues --- 0.19476 0.20136 0.20639 0.21014 0.21317 Eigenvalues --- 0.21579 0.21961 0.22177 0.22721 0.23060 Eigenvalues --- 0.23380 0.24617 0.24941 0.25452 0.26387 Eigenvalues --- 0.27385 0.27809 0.28449 0.29276 0.29662 Eigenvalues --- 0.30708 0.30831 0.32054 0.32358 0.32838 Eigenvalues --- 0.33372 0.34192 0.34447 0.34496 0.34854 Eigenvalues --- 0.35069 0.35140 0.35305 0.35600 0.35794 Eigenvalues --- 0.35925 0.36084 0.36433 0.36949 0.37079 Eigenvalues --- 0.37633 0.37880 0.38788 0.40446 0.40803 Eigenvalues --- 0.41593 0.42874 0.43104 0.43285 0.44567 Eigenvalues --- 0.44732 0.45154 0.46470 0.46937 0.47437 Eigenvalues --- 0.48155 0.48433 0.48938 0.50048 0.51022 Eigenvalues --- 0.51080 0.53136 0.54687 0.55119 0.56308 Eigenvalues --- 0.58810 0.63929 1.19279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 277 276 275 274 273 272 271 270 269 268 RFO step: Lambda=-4.99472309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23632842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 -0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46128 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 -0.00000 -0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 0.00000 0.00000 0.00000 0.00000 2.06721 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 0.00000 0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R31 2.77411 -0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 -0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 -0.00000 -0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 -0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 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-0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D104 3.12784 0.00000 0.00000 0.00000 0.00000 3.12784 D105 -0.02519 0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D111 0.01284 0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D116 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.808288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989594 7.932641 6.655185 2 9 0 -2.048453 10.786330 2.831787 3 9 0 2.369579 9.510055 -0.033308 4 8 0 1.063258 8.401861 4.432469 5 7 0 1.116166 11.122826 5.115052 6 7 0 2.082069 10.826779 6.007281 7 7 0 2.796609 12.409247 4.554804 8 7 0 -0.504010 7.371633 6.474173 9 7 0 3.790342 4.335422 11.992564 10 6 0 3.063921 11.625403 5.630484 11 6 0 1.562606 12.059140 4.254263 12 6 0 -0.124542 10.393503 5.118206 13 6 0 -0.076256 9.167878 4.167953 14 6 0 -1.366548 8.305740 4.350767 15 6 0 -1.345556 7.084259 3.427062 16 6 0 -1.491311 7.859257 5.778578 17 6 0 -2.204459 7.262010 8.025254 18 6 0 -0.879872 7.033824 7.754588 19 6 0 3.001860 4.798015 11.275762 20 6 0 0.115775 6.469316 8.673838 21 6 0 -0.119574 6.404949 10.053561 22 6 0 0.820872 5.856410 10.908800 23 6 0 2.028332 5.364760 10.395357 24 6 0 2.278118 5.434467 9.019408 25 6 0 1.329003 5.981851 8.171423 26 6 0 0.036603 9.654008 2.730894 27 6 0 1.163758 9.344263 1.971466 28 6 0 1.277952 9.821952 0.674977 29 6 0 0.301309 10.612546 0.089009 30 6 0 -0.827807 10.929827 0.836440 31 6 0 -0.939404 10.449649 2.130140 32 1 0 4.007956 11.647148 6.157357 33 1 0 0.960240 12.445480 3.443401 34 1 0 0.944306 8.018626 5.319620 35 1 0 -2.230679 8.930547 4.106714 36 1 0 -2.751821 7.052540 8.932888 37 1 0 -1.038900 6.806112 10.468492 38 1 0 0.634296 5.812722 11.976568 39 1 0 3.215051 5.056922 8.623792 40 1 0 1.516989 6.032268 7.104698 41 1 0 1.949466 8.739790 2.406809 42 1 0 0.429793 10.968732 -0.926752 43 1 0 -1.624429 11.544381 0.431904 44 1 0 -0.941864 11.060917 4.837146 45 1 0 -0.279911 10.058414 6.145530 46 1 0 -0.449800 6.490517 3.621297 47 1 0 -2.227595 6.459944 3.592030 48 1 0 -1.333205 7.398129 2.380232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862885 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646100 4.234455 4.783067 0.000000 5 N 5.422781 3.916803 5.538744 2.805774 0.000000 6 N 5.875167 5.210241 6.189115 3.065655 1.347844 7 N 7.611291 5.392334 5.444119 4.367907 2.189211 8 N 2.554530 5.226129 7.428168 2.772410 4.306231 9 N 9.348537 12.634302 13.168789 9.007107 10.025978 10 C 7.164603 5.888388 6.085668 3.978582 2.076536 11 C 6.596586 4.084511 5.052950 3.695510 1.347943 12 C 4.077582 3.013877 5.791305 2.418210 1.439193 13 C 4.024882 2.879980 4.873375 1.398300 2.478041 14 C 2.843207 2.987577 5.884652 2.433079 3.831968 15 C 3.720671 3.814937 5.626800 2.923919 5.021893 16 C 1.737434 4.190673 7.170051 2.938069 4.229667 17 C 1.715597 6.278317 9.534985 4.988520 5.865298 18 C 2.543125 6.299274 8.794429 4.084576 5.260347 19 C 8.189819 11.518085 12.267770 7.973491 9.028478 20 C 3.982412 7.579582 9.494216 4.756225 5.943139 21 C 4.703171 8.664357 10.843547 6.081401 6.940770 22 C 6.076481 9.888138 11.639474 6.962826 7.835167 23 C 6.764798 10.159783 11.227510 6.761020 7.865684 24 C 6.291201 9.254636 9.928265 5.596546 6.996538 25 C 4.975423 7.937376 8.991587 4.461709 5.984674 26 C 5.246050 2.374825 3.619987 2.348882 3.001182 27 C 6.417183 3.624639 2.345338 2.637187 3.612158 28 C 7.585798 4.080052 1.338132 4.022623 4.629548 29 C 7.818351 3.615856 2.346953 4.932883 5.117176 30 C 6.893057 2.343497 3.604925 4.785201 4.703488 31 C 5.569080 1.354863 4.063583 3.674889 3.686223 32 H 7.937953 6.962794 6.750983 4.709392 3.118294 33 H 6.803122 3.489855 4.763451 4.164099 2.137322 34 H 4.155322 4.775573 5.736689 0.973682 3.115677 35 H 2.840153 2.258888 6.215947 3.351961 4.126040 36 H 2.453374 7.187443 10.614178 6.052211 6.790023 37 H 4.428949 8.670675 11.367359 6.587797 7.206778 38 H 6.778182 10.749927 12.685370 7.987558 8.689637 39 H 7.116376 9.699377 9.771930 5.778065 7.315174 40 H 4.911494 7.319238 7.985803 3.600230 5.480249 41 H 6.564640 4.511350 2.593063 2.236707 3.702408 42 H 8.854142 4.505729 2.586262 5.975898 6.082619 43 H 7.323767 2.552230 4.506329 5.753573 5.442467 44 H 4.157472 2.306816 6.090333 3.354826 2.077631 45 H 3.481529 3.826028 6.745260 2.735479 2.035654 46 H 4.211265 4.651132 5.515673 2.569159 5.112909 47 H 3.483160 4.396325 6.601535 3.912428 5.936565 48 H 4.615685 3.492189 4.898573 3.310919 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340948 6.321045 0.000000 9 N 8.993305 11.022452 7.623168 0.000000 10 C 1.320533 1.357555 5.615737 9.702967 0.000000 11 C 2.204910 1.317445 5.583155 11.157954 2.082320 12 C 2.418122 3.593573 3.333818 9.964109 3.456342 13 C 3.285338 4.348503 2.954339 9.976360 4.247250 14 C 4.581773 5.849127 2.474951 10.037630 5.682156 15 C 5.693207 6.839943 3.174219 10.358638 6.702279 16 C 4.650542 6.370737 1.302456 8.884081 5.912354 17 C 5.929090 7.971747 2.304212 7.761579 7.247754 18 C 5.119833 7.256053 1.376535 6.859499 6.414664 19 C 8.059088 10.155996 6.478417 1.161681 8.859246 20 C 5.473968 7.709481 2.456998 5.391650 6.673740 21 C 6.385311 8.648240 3.727504 4.830127 7.546614 22 C 7.093664 9.338976 4.870023 3.507949 8.134689 23 C 7.006551 9.182980 5.080943 2.591387 7.935497 24 C 6.179674 8.297534 4.239230 3.512034 7.101406 25 C 5.359473 7.519656 2.858686 4.834257 6.427751 26 C 4.036588 4.305301 4.417424 11.320621 4.632351 27 C 4.396471 4.328275 5.191059 11.506948 4.711967 28 C 5.485413 4.904434 6.542945 12.825830 5.567690 29 C 6.184089 5.421991 7.205719 13.902168 6.274222 30 C 5.934273 5.399194 6.674550 13.757637 6.213874 31 C 4.929884 4.865882 5.341758 12.530830 5.446230 32 H 2.098706 2.148565 6.224005 9.357262 1.081327 33 H 3.232983 2.146807 6.088804 12.119023 3.143459 34 H 3.106945 4.826336 1.961941 8.135976 4.195026 35 H 5.080123 6.129908 3.319105 10.934098 6.133263 36 H 6.794891 8.868314 3.346603 7.716492 8.101839 37 H 6.768207 9.004331 4.069461 5.634597 7.966494 38 H 7.929010 10.162299 5.831149 3.484724 8.942209 39 H 6.435918 8.413587 4.879567 3.492871 7.219950 40 H 4.950856 6.986075 2.505175 5.651430 5.987442 41 H 4.163713 4.335486 4.943162 10.708594 4.467757 42 H 7.129586 6.142016 8.281594 14.906470 7.096985 43 H 6.733343 6.106707 7.428067 14.660754 7.000887 44 H 3.250878 3.984205 4.059851 10.900737 4.122419 45 H 2.487659 4.185905 2.716066 9.138239 3.728530 46 H 5.559357 6.814834 2.986336 9.628154 6.538358 47 H 6.593626 7.846258 3.479752 10.549794 7.670555 48 H 6.047745 6.848023 4.177154 11.314939 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821607 3.911769 2.549806 1.531563 0.000000 16 C 5.411928 2.954074 2.511769 1.501186 2.480220 17 C 7.171025 4.752182 4.800036 3.910667 4.681097 18 C 6.593313 4.336874 4.250169 3.666146 4.352802 19 C 10.202785 8.888159 8.893338 8.907451 9.258997 20 C 7.271320 5.300898 5.255675 4.925311 5.481086 21 C 8.272331 6.345575 6.502003 6.139203 6.773107 22 C 9.127261 7.416873 7.563708 7.334291 7.885266 23 C 9.096409 7.600753 7.594311 7.530714 7.930758 24 C 8.191755 6.751606 6.558815 6.582098 6.864922 25 C 7.234096 5.558561 5.305968 5.221482 5.556755 26 C 3.230170 2.504412 1.521249 2.531926 2.999771 27 C 3.569426 3.558453 2.528498 3.625197 3.677368 28 C 4.230523 4.694245 3.802969 4.775323 4.685267 29 C 4.586159 5.051946 4.343663 5.125006 5.128701 30 C 4.320988 4.372155 3.842950 4.418887 4.665595 31 C 3.655464 3.097691 2.557468 3.116085 3.629438 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862225 3.513115 4.834740 5.836065 34 H 4.224102 2.612096 1.920590 2.522134 3.114206 35 H 4.919236 2.756660 2.168321 1.093923 2.157348 36 H 8.097521 5.711079 5.859855 4.948264 5.682667 37 H 8.542762 6.506228 6.797163 6.307361 7.053591 38 H 9.975645 8.282302 8.528565 8.268698 8.867394 39 H 8.417507 7.205631 6.898346 7.057239 7.205223 40 H 6.667102 5.065683 4.582025 4.589946 4.777641 41 H 3.818485 3.793144 2.718168 3.868245 3.826078 42 H 5.414349 6.097515 5.427263 6.178234 6.098910 43 H 5.003259 5.053277 4.690700 5.090460 5.379724 44 H 2.758364 1.091994 2.186480 2.829828 4.238528 45 H 3.312803 1.091705 2.178380 2.733829 4.167885 46 H 5.954829 4.192831 2.758012 2.160460 1.092079 47 H 6.793760 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234339 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697838 0.000000 20 C 3.591266 2.536240 1.467994 4.229981 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409441 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226898 5.739582 10.265875 6.742932 27 C 4.873268 7.233879 6.554316 10.517458 7.367862 28 C 6.129252 8.526843 7.908904 11.857000 8.750578 29 C 6.570030 8.971563 8.541870 12.893611 9.534154 30 C 5.856054 8.187007 7.939919 12.698224 9.067046 31 C 4.508419 6.820101 6.580716 11.450630 7.731523 32 H 6.688313 7.830234 6.908312 8.609351 6.949223 33 H 5.700579 7.607697 7.159496 11.135431 7.986560 34 H 2.483600 4.219910 3.197895 7.076828 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745138 2.728080 4.583872 2.160438 38 H 6.864517 5.076598 4.648539 2.669479 3.407052 39 H 6.172371 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148630 41 H 4.897255 7.141838 6.286034 9.762349 6.913258 42 H 7.636814 10.040791 9.621039 13.913829 10.607295 43 H 6.494982 8.736938 8.632566 13.583271 9.834332 44 H 3.382132 5.117604 4.973207 9.809825 6.076316 45 H 2.537408 3.880351 3.478098 8.047428 4.408009 46 H 2.758995 4.803005 4.190971 8.565591 5.084142 47 H 2.698367 4.505255 4.412776 9.441872 5.596093 48 H 3.433131 5.713482 5.405731 10.231512 6.524701 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012630 9.050689 9.006033 7.897742 6.689872 27 C 8.695216 9.599929 9.356596 8.136448 7.054969 28 C 10.079029 10.984788 10.719861 9.480500 8.422926 29 C 10.824663 11.830413 11.693703 10.510581 9.371495 30 C 10.292300 11.397812 11.423677 10.334733 9.106935 31 C 8.933775 10.062867 10.147777 9.108596 7.848821 32 H 7.726420 8.140416 7.832494 7.055571 6.582465 33 H 9.019326 9.958286 9.980337 9.054444 8.016775 34 H 5.113316 5.994109 5.829342 4.705886 3.525511 35 H 6.797087 8.064158 8.390533 7.529036 6.155323 36 H 2.933258 4.254302 5.276104 5.284499 4.287111 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148723 1.084826 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258646 9.048285 8.672598 7.399975 6.420434 42 H 11.903664 12.898414 12.733813 11.531283 10.414142 43 H 11.011568 12.169546 12.280097 11.238600 9.978209 44 H 7.040255 8.188963 8.494821 7.714696 6.486228 45 H 5.352217 6.446495 6.739392 6.015278 4.828168 46 H 6.441303 7.424580 7.300435 6.139737 4.911876 47 H 6.796923 7.949373 8.099235 7.128078 5.817973 48 H 7.831940 8.930476 8.926183 7.808731 6.529248 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394184 1.384443 32 H 5.611140 5.560074 6.390677 7.185714 7.225739 33 H 3.025407 3.438831 3.827272 3.878890 3.505790 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280637 8.309341 9.596968 10.010467 9.180830 37 H 8.314906 9.137471 10.506000 11.136372 10.479791 38 H 10.029716 10.623285 12.008921 12.824323 12.346050 39 H 8.121699 8.175729 9.467921 10.592327 10.558341 40 H 5.868450 6.119163 7.467272 8.466211 8.293082 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715344 3.948755 4.877117 4.928623 4.004478 45 H 3.453037 4.474036 5.692960 6.109528 5.407955 46 H 3.322211 3.670065 4.771204 5.480178 5.254121 47 H 4.008765 4.737805 5.665788 5.992547 5.434384 48 H 2.662391 3.192076 3.949804 4.272449 3.887365 31 32 33 34 35 31 C 0.000000 32 H 6.490674 0.000000 33 H 3.052318 4.158300 0.000000 34 H 4.430691 4.822233 4.808065 0.000000 35 H 2.807475 7.106731 4.793403 3.518987 0.000000 36 H 7.816814 8.631835 8.543867 5.258363 5.204848 37 H 9.100186 8.215369 9.227727 5.649264 6.812179 38 H 10.996808 8.904231 10.812708 7.019763 8.936639 39 H 9.407897 7.081179 9.301152 4.984529 8.066285 40 H 7.091781 6.215243 7.405698 2.731316 5.606509 41 H 3.368342 5.172690 3.973063 3.164631 4.516600 42 H 3.389503 7.965431 4.643318 6.927122 6.047156 43 H 2.133471 8.032130 4.069595 6.551268 4.550154 44 H 2.775165 5.156291 2.734509 3.611918 2.594813 45 H 4.087952 4.572747 3.812815 2.518247 3.038808 46 H 4.258872 7.272828 6.122210 2.676368 3.059560 47 H 4.440080 8.507061 6.783143 3.933830 2.523646 48 H 3.086973 7.800566 5.644995 3.769890 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313635 0.000000 38 H 4.718784 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754574 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812502 10.093448 7.335947 5.439474 42 H 11.075727 12.220314 13.896832 11.572384 9.489724 43 H 9.680618 11.114277 13.085603 11.515847 9.207501 44 H 6.009836 7.058672 8.999954 8.225971 6.039459 45 H 4.786959 5.462741 7.270673 6.585702 4.512062 46 H 5.816198 6.879733 8.452527 6.364848 4.026454 47 H 5.399143 6.987029 8.883119 7.543839 5.152054 48 H 6.713359 8.115236 9.923419 8.071551 5.684168 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433278 5.925577 4.483948 0.000000 45 H 4.548288 7.165859 6.054861 1.776249 0.000000 46 H 3.505808 6.443047 6.090445 4.754890 4.373843 47 H 4.904109 6.914497 6.016785 4.936839 4.823155 48 H 3.546363 5.176245 4.590446 4.427820 4.729060 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340539 0.0735364 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5087301065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4713147212 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000008 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000801 -0.000000659 2 9 -0.000000084 -0.000000288 -0.000000258 3 9 0.000000721 0.000000881 0.000000440 4 8 0.000000116 0.000000189 0.000000225 5 7 -0.000000475 0.000000236 0.000000376 6 7 -0.000000640 0.000000324 0.000000452 7 7 -0.000000721 0.000000498 0.000000826 8 7 0.000000111 -0.000000270 -0.000000340 9 7 -0.000000150 0.000000255 0.000000404 10 6 -0.000000732 0.000000708 0.000000586 11 6 -0.000000577 0.000000405 0.000000486 12 6 -0.000000284 0.000000018 0.000000065 13 6 0.000000123 -0.000000123 -0.000000033 14 6 0.000000249 -0.000000425 -0.000000345 15 6 0.000000693 -0.000000256 -0.000000423 16 6 0.000000003 -0.000000377 -0.000000371 17 6 -0.000000355 -0.000000702 -0.000000545 18 6 -0.000000008 -0.000000454 -0.000000217 19 6 -0.000000436 0.000000341 -0.000000066 20 6 -0.000000059 -0.000000285 -0.000000080 21 6 -0.000000296 -0.000000444 -0.000000163 22 6 -0.000000278 -0.000000280 -0.000000154 23 6 -0.000000127 -0.000000011 0.000000187 24 6 0.000000085 0.000000127 0.000000231 25 6 0.000000177 -0.000000035 -0.000000005 26 6 0.000000359 0.000000098 -0.000000088 27 6 0.000000408 0.000000499 0.000000194 28 6 0.000000549 0.000000515 0.000000367 29 6 0.000000539 0.000000353 0.000000118 30 6 0.000000284 0.000000086 -0.000000066 31 6 0.000000206 -0.000000095 -0.000000044 32 1 -0.000000834 0.000000752 0.000000896 33 1 -0.000000545 0.000000293 0.000000378 34 1 0.000000164 0.000000184 0.000000027 35 1 0.000000145 -0.000000475 -0.000000393 36 1 -0.000000271 -0.000000954 -0.000000633 37 1 -0.000000477 -0.000000680 -0.000000391 38 1 -0.000000541 -0.000000389 -0.000000224 39 1 0.000000158 0.000000428 0.000000256 40 1 0.000000248 0.000000133 0.000000010 41 1 0.000000438 0.000000618 0.000000277 42 1 0.000000569 0.000000500 0.000000166 43 1 0.000000168 -0.000000044 -0.000000164 44 1 -0.000000499 -0.000000261 -0.000000013 45 1 -0.000000446 -0.000000152 -0.000000005 46 1 0.000000742 -0.000000020 -0.000000304 47 1 0.000000807 -0.000000434 -0.000000605 48 1 0.000000807 -0.000000183 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000954 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000049 Search for a local minimum. Step number 278 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 198 199 200 201 203 204 205 206 207 208 209 211 212 214 215 216 217 218 219 220 222 223 224 225 226 228 229 231 232 234 236 238 240 241 242 243 244 245 246 247 248 249 251 252 253 254 255 256 257 258 259 260 261 262 263 264 266 267 268 270 272 273 274 275 276 277 278 DE= 2.59D-11 DEPred=-7.81D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00131 0.00223 0.00331 0.00432 0.00577 Eigenvalues --- 0.00778 0.00882 0.00956 0.01274 0.01458 Eigenvalues --- 0.01594 0.01633 0.01699 0.01844 0.01943 Eigenvalues --- 0.01963 0.01995 0.02047 0.02131 0.02148 Eigenvalues --- 0.02162 0.02175 0.02190 0.02201 0.02251 Eigenvalues --- 0.02311 0.02367 0.02465 0.02568 0.02677 Eigenvalues --- 0.02880 0.03445 0.03704 0.03911 0.04580 Eigenvalues --- 0.04645 0.04785 0.04981 0.05117 0.05256 Eigenvalues --- 0.05443 0.05540 0.05968 0.06100 0.06789 Eigenvalues --- 0.07098 0.07437 0.08049 0.08972 0.10599 Eigenvalues --- 0.11461 0.12272 0.12444 0.13000 0.13343 Eigenvalues --- 0.13637 0.13893 0.14271 0.14744 0.15037 Eigenvalues --- 0.15122 0.15371 0.15598 0.15987 0.16188 Eigenvalues --- 0.16784 0.17032 0.17826 0.18302 0.18714 Eigenvalues --- 0.19573 0.20194 0.20715 0.21015 0.21360 Eigenvalues --- 0.21562 0.21868 0.22365 0.22620 0.22886 Eigenvalues --- 0.23226 0.24629 0.24762 0.25809 0.26258 Eigenvalues --- 0.26712 0.27695 0.27992 0.28734 0.29439 Eigenvalues --- 0.29898 0.31006 0.32162 0.32420 0.32792 Eigenvalues --- 0.33593 0.34153 0.34303 0.34677 0.34932 Eigenvalues --- 0.35042 0.35177 0.35395 0.35576 0.35691 Eigenvalues --- 0.35813 0.36094 0.36480 0.36946 0.37450 Eigenvalues --- 0.37861 0.38323 0.39143 0.40242 0.40443 Eigenvalues --- 0.41783 0.43069 0.43420 0.44033 0.44248 Eigenvalues --- 0.45105 0.45310 0.46618 0.46915 0.47321 Eigenvalues --- 0.47939 0.48528 0.49692 0.50661 0.51345 Eigenvalues --- 0.52592 0.53169 0.53824 0.55510 0.57049 Eigenvalues --- 0.59949 0.64143 1.19359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 278 277 276 275 274 273 272 271 270 269 RFO step: Lambda=-3.22160947D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30602687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 -0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 0.00000 0.00000 2.48961 R13 2.46128 0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 0.00000 0.00000 -0.00000 -0.00000 2.04341 R17 2.04370 0.00000 0.00000 0.00000 0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 0.00000 0.00000 0.00000 0.00000 2.95279 R22 2.87474 0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 0.00000 0.00000 0.00000 0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00000 0.00000 2.83683 R25 2.06721 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 -0.00000 -0.00000 2.06536 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 0.00000 0.00000 0.00000 0.00000 2.77411 R32 2.70176 -0.00000 0.00000 -0.00000 -0.00000 2.70176 R33 2.64775 -0.00000 0.00000 -0.00000 -0.00000 2.64775 R34 2.64694 0.00000 0.00000 0.00000 0.00000 2.64694 R35 2.61628 -0.00000 0.00000 -0.00000 -0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 -0.00000 -0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 -0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 -0.00000 0.00000 0.00000 0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 1.86337 A3 1.91554 0.00000 0.00000 -0.00000 -0.00000 1.91554 A4 2.10022 -0.00000 0.00000 -0.00000 -0.00000 2.10022 A5 2.26390 0.00000 0.00000 0.00000 0.00000 2.26390 A6 1.78351 -0.00000 0.00000 0.00000 0.00000 1.78351 A7 1.78416 0.00000 0.00000 0.00000 0.00000 1.78416 A8 1.96240 0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 -0.00000 0.00000 -0.00000 -0.00000 2.12029 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14882 A12 1.92745 -0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 0.00000 0.00000 0.00000 0.00000 2.21157 A15 1.95209 0.00000 0.00000 0.00000 0.00000 1.95209 A16 1.91235 -0.00000 0.00000 0.00000 0.00000 1.91235 A17 1.85490 -0.00000 0.00000 -0.00000 -0.00000 1.85490 A18 1.92671 -0.00000 0.00000 0.00000 0.00000 1.92671 A19 1.91590 -0.00000 0.00000 0.00000 0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 0.00000 0.00000 1.92009 A22 1.92681 -0.00000 0.00000 -0.00000 -0.00000 1.92681 A23 1.86848 0.00000 0.00000 0.00000 0.00000 1.86848 A24 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A25 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A26 1.92634 0.00000 0.00000 0.00000 0.00000 1.92634 A27 1.93710 0.00000 0.00000 0.00000 0.00000 1.93710 A28 1.92198 -0.00000 0.00000 -0.00000 -0.00000 1.92198 A29 1.88710 -0.00000 0.00000 0.00000 0.00000 1.88710 A30 1.91513 0.00000 0.00000 0.00000 0.00000 1.91513 A31 1.90901 -0.00000 0.00000 0.00000 0.00000 1.90901 A32 1.89275 0.00000 0.00000 -0.00000 -0.00000 1.89275 A33 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A34 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A35 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A36 1.90126 -0.00000 0.00000 -0.00000 -0.00000 1.90126 A37 1.89359 -0.00000 0.00000 -0.00000 -0.00000 1.89359 A38 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A39 1.98236 0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 0.00000 0.00000 2.14003 A41 2.16074 -0.00000 0.00000 -0.00000 -0.00000 2.16074 A42 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A43 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A44 2.24339 -0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 -0.00000 0.00000 -0.00000 -0.00000 1.98950 A46 2.08478 0.00000 0.00000 0.00000 0.00000 2.08478 A47 2.20883 0.00000 0.00000 0.00000 0.00000 2.20883 A48 2.11808 -0.00000 0.00000 0.00000 0.00000 2.11808 A49 2.09056 0.00000 0.00000 -0.00000 -0.00000 2.09056 A50 2.07454 -0.00000 0.00000 0.00000 0.00000 2.07454 A51 2.10877 -0.00000 0.00000 -0.00000 -0.00000 2.10877 A52 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A53 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 A54 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A55 2.10267 -0.00000 0.00000 -0.00000 -0.00000 2.10267 A56 2.08835 -0.00000 0.00000 -0.00000 -0.00000 2.08835 A57 2.09466 -0.00000 0.00000 -0.00000 -0.00000 2.09466 A58 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09832 A59 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A60 2.09315 -0.00000 0.00000 -0.00000 -0.00000 2.09315 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A63 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 0.00000 0.00000 0.00000 0.00000 2.13779 A68 2.04630 -0.00000 0.00000 -0.00000 -0.00000 2.04630 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08494 -0.00000 0.00000 -0.00000 -0.00000 2.08494 A71 2.10436 -0.00000 0.00000 -0.00000 -0.00000 2.10436 A72 2.07358 0.00000 0.00000 0.00000 0.00000 2.07358 A73 2.07586 -0.00000 0.00000 -0.00000 -0.00000 2.07586 A74 2.13375 0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 A76 2.09427 0.00000 0.00000 0.00000 0.00000 2.09427 A77 2.12332 -0.00000 0.00000 -0.00000 -0.00000 2.12332 A78 2.08119 -0.00000 0.00000 -0.00000 -0.00000 2.08119 A79 2.12376 0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 0.00000 0.00000 0.00000 0.00000 2.07824 A81 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.14572 0.00000 0.00000 0.00000 0.00000 2.14572 A84 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 A85 3.14457 0.00000 0.00000 0.00000 0.00000 3.14457 D1 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D2 3.13027 0.00000 0.00000 0.00000 0.00000 3.13027 D3 0.00785 -0.00000 0.00000 0.00000 0.00000 0.00785 D4 -3.10852 -0.00000 0.00000 0.00000 0.00000 -3.10852 D5 1.17169 -0.00000 0.00000 0.00000 0.00000 1.17169 D6 -0.94570 0.00000 0.00000 0.00000 0.00000 -0.94570 D7 -3.04305 -0.00000 0.00000 -0.00000 -0.00000 -3.04305 D8 0.00975 -0.00000 0.00000 -0.00000 -0.00000 0.00975 D9 3.06966 0.00000 0.00000 -0.00000 -0.00000 3.06965 D10 -0.01215 0.00000 0.00000 0.00000 0.00000 -0.01215 D11 3.13150 0.00000 0.00000 -0.00000 -0.00000 3.13150 D12 -3.06207 -0.00000 0.00000 0.00000 0.00000 -3.06207 D13 0.08158 -0.00000 0.00000 0.00000 0.00000 0.08158 D14 -1.59785 0.00000 0.00000 0.00000 0.00000 -1.59785 D15 2.54298 -0.00000 0.00000 -0.00000 -0.00000 2.54297 D16 0.49279 0.00000 0.00000 0.00000 0.00000 0.49280 D17 1.44374 0.00000 0.00000 -0.00000 -0.00000 1.44374 D18 -0.69861 -0.00000 0.00000 -0.00000 -0.00000 -0.69861 D19 -2.74879 0.00000 0.00000 -0.00000 -0.00000 -2.74879 D20 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D21 3.12965 -0.00000 0.00000 -0.00000 -0.00000 3.12964 D22 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00234 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13645 D24 0.00853 -0.00000 0.00000 0.00000 0.00000 0.00853 D25 -3.13522 -0.00000 0.00000 0.00000 0.00000 -3.13522 D26 -0.00698 -0.00000 0.00000 0.00000 0.00000 -0.00698 D27 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13765 D28 0.01338 0.00000 0.00000 0.00000 0.00000 0.01338 D29 -3.14087 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 -0.00000 -0.00000 -0.02519 D106 3.10742 -0.00000 0.00000 -0.00000 -0.00000 3.10742 D107 -3.13269 0.00000 0.00000 0.00000 0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 -0.00000 0.00000 -0.00000 -0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 -0.00000 -0.00000 0.01284 D112 -3.12708 0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D114 -0.00160 0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 -0.00000 -0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 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=-4.097132D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932653 6.655189 2 9 0 -2.048455 10.786326 2.831785 3 9 0 2.369585 9.510065 -0.033304 4 8 0 1.063258 8.401862 4.432469 5 7 0 1.116161 11.122829 5.115051 6 7 0 2.082065 10.826786 6.007280 7 7 0 2.796602 12.409252 4.554800 8 7 0 -0.504010 7.371630 6.474173 9 7 0 3.790337 4.335411 11.992565 10 6 0 3.063915 11.625410 5.630481 11 6 0 1.562600 12.059143 4.254260 12 6 0 -0.124544 10.393503 5.118205 13 6 0 -0.076256 9.167877 4.167952 14 6 0 -1.366547 8.305736 4.350766 15 6 0 -1.345551 7.084252 3.427064 16 6 0 -1.491309 7.859256 5.778579 17 6 0 -2.204455 7.262021 8.025258 18 6 0 -0.879871 7.033826 7.754590 19 6 0 3.001857 4.798006 11.275761 20 6 0 0.115776 6.469315 8.673840 21 6 0 -0.119569 6.404956 10.053563 22 6 0 0.820876 5.856414 10.908801 23 6 0 2.028331 5.364753 10.395357 24 6 0 2.278113 5.434452 9.019406 25 6 0 1.328998 5.981839 8.171422 26 6 0 0.036604 9.654007 2.730893 27 6 0 1.163760 9.344267 1.971467 28 6 0 1.277956 9.821958 0.674979 29 6 0 0.301312 10.612550 0.089009 30 6 0 -0.827806 10.929827 0.836439 31 6 0 -0.939404 10.449648 2.130138 32 1 0 4.007950 11.647157 6.157353 33 1 0 0.960233 12.445482 3.443397 34 1 0 0.944307 8.018626 5.319620 35 1 0 -2.230679 8.930540 4.106712 36 1 0 -2.751816 7.052557 8.932894 37 1 0 -1.038891 6.806126 10.468496 38 1 0 0.634303 5.812732 11.976570 39 1 0 3.215042 5.056898 8.623789 40 1 0 1.516981 6.032249 7.104696 41 1 0 1.949469 8.739796 2.406810 42 1 0 0.429797 10.968738 -0.926751 43 1 0 -1.624429 11.544380 0.431903 44 1 0 -0.941870 11.060914 4.837146 45 1 0 -0.279911 10.058414 6.145529 46 1 0 -0.449795 6.490512 3.621302 47 1 0 -2.227590 6.459936 3.592032 48 1 0 -1.333200 7.398120 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714639 5.418178 0.000000 4 O 4.646097 4.234456 4.783068 0.000000 5 N 5.422771 3.916801 5.538740 2.805776 0.000000 6 N 5.875158 5.210240 6.189109 3.065656 1.347844 7 N 7.611281 5.392332 5.444109 4.367908 2.189211 8 N 2.554530 5.226132 7.428170 2.772411 4.306236 9 N 9.348537 12.634306 13.168793 9.007110 10.025990 10 C 7.164594 5.888386 6.085659 3.978583 2.076536 11 C 6.596576 4.084509 5.052943 3.695512 1.347943 12 C 4.077572 3.013877 5.791303 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987579 5.884655 2.433078 3.831969 15 C 3.720677 3.814942 5.626807 2.923918 5.021895 16 C 1.737435 4.190673 7.170053 2.938069 4.229667 17 C 1.715597 6.278314 9.534987 4.988519 5.865291 18 C 2.543126 6.299274 8.794431 4.084575 5.260348 19 C 8.189819 11.518088 12.267772 7.973492 9.028488 20 C 3.982413 7.579584 9.494218 4.756226 5.943143 21 C 4.703172 8.664357 10.843546 6.081399 6.940768 22 C 6.076482 9.888138 11.639473 6.962824 7.835168 23 C 6.764798 10.159786 11.227512 6.761022 7.865693 24 C 6.291202 9.254642 9.928270 5.596551 6.996553 25 C 4.975424 7.937381 8.991593 4.461715 5.984688 26 C 5.246047 2.374825 3.619987 2.348883 3.001182 27 C 6.417182 3.624638 2.345338 2.637188 3.612156 28 C 7.585798 4.080052 1.338132 4.022623 4.629544 29 C 7.818350 3.615856 2.346953 4.932884 5.117173 30 C 6.893055 2.343497 3.604925 4.785202 4.703485 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937944 6.962792 6.750974 4.709392 3.118294 33 H 6.803112 3.489852 4.763444 4.164101 2.137323 34 H 4.155320 4.775575 5.736690 0.973682 3.115680 35 H 2.840151 2.258891 6.215948 3.351961 4.126042 36 H 2.453374 7.187439 10.614179 6.052209 6.790014 37 H 4.428950 8.670673 11.367356 6.587793 7.206771 38 H 6.778183 10.749926 12.685367 7.987556 8.689635 39 H 7.116376 9.699384 9.771937 5.778072 7.315194 40 H 4.911495 7.319245 7.985812 3.600240 5.480269 41 H 6.564640 4.511350 2.593062 2.236708 3.702407 42 H 8.854142 4.505729 2.586262 5.975899 6.082615 43 H 7.323765 2.552230 4.506329 5.753574 5.442464 44 H 4.157457 2.306817 6.090333 3.354826 2.077632 45 H 3.481519 3.826030 6.745257 2.735479 2.035653 46 H 4.211271 4.651136 5.515682 2.569159 5.112912 47 H 3.483169 4.396330 6.601543 3.912428 5.936567 48 H 4.615691 3.492196 4.898581 3.310919 5.229919 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321050 0.000000 9 N 8.993318 11.022466 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702983 0.000000 11 C 2.204910 1.317445 5.583160 11.157966 2.082320 12 C 2.418122 3.593573 3.333821 9.964116 3.456342 13 C 3.285339 4.348503 2.954341 9.976364 4.247250 14 C 4.581774 5.849127 2.474951 10.037631 5.682157 15 C 5.693208 6.839944 3.174216 10.358633 6.702279 16 C 4.650542 6.370736 1.302456 8.884081 5.912353 17 C 5.929084 7.971740 2.304212 7.761579 7.247748 18 C 5.119833 7.256053 1.376536 6.859498 6.414665 19 C 8.059100 10.156008 6.478417 1.161681 8.859260 20 C 5.473973 7.709485 2.456999 5.391649 6.673745 21 C 6.385310 8.648238 3.727504 4.830125 7.546613 22 C 7.093666 9.338978 4.870023 3.507947 8.134691 23 C 7.006561 9.182990 5.080943 2.591387 7.935509 24 C 6.179692 8.297552 4.239231 3.512035 7.101426 25 C 5.359490 7.519671 2.858687 4.834257 6.427769 26 C 4.036587 4.305299 4.417426 11.320625 4.632349 27 C 4.396468 4.328270 5.191061 11.506952 4.711962 28 C 5.485408 4.904425 6.542947 12.825833 5.567683 29 C 6.184085 5.421983 7.205721 13.902173 6.274215 30 C 5.934269 5.399188 6.674552 13.757641 6.213869 31 C 4.929881 4.865878 5.341760 12.530834 5.446226 32 H 2.098705 2.148565 6.224009 9.357279 1.081327 33 H 3.232983 2.146807 6.088808 12.119035 3.143459 34 H 3.106948 4.826338 1.961943 8.135979 4.195028 35 H 5.080125 6.129908 3.319105 10.934099 6.133264 36 H 6.794882 8.868305 3.346603 7.716491 8.101830 37 H 6.768199 9.004322 4.069460 5.634595 7.966486 38 H 7.929008 10.162297 5.831148 3.484721 8.942208 39 H 6.435943 8.413612 4.879567 3.492872 7.219978 40 H 4.950881 6.986098 2.505176 5.651430 5.987467 41 H 4.163711 4.335482 4.943164 10.708599 4.467753 42 H 7.129581 6.142007 8.281597 14.906474 7.096977 43 H 6.733340 6.106701 7.428069 14.660758 7.000882 44 H 3.250878 3.984207 4.059851 10.900742 4.122420 45 H 2.487657 4.185904 2.716071 9.138244 3.728528 46 H 5.559359 6.814836 2.986332 9.628148 6.538358 47 H 6.593627 7.846259 3.479748 10.549786 7.670555 48 H 6.047747 6.848025 4.177152 11.314934 6.911491 11 12 13 14 15 11 C 0.000000 12 C 2.523334 0.000000 13 C 3.324563 1.551602 0.000000 14 C 4.762067 2.547608 1.562549 0.000000 15 C 5.821609 3.911771 2.549807 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171018 4.752175 4.800034 3.910668 4.681100 18 C 6.593313 4.336873 4.250169 3.666146 4.352801 19 C 10.202796 8.888164 8.893340 8.907451 9.258991 20 C 7.271325 5.300900 5.255676 4.925311 5.481083 21 C 8.272330 6.345573 6.502002 6.139203 6.773106 22 C 9.127262 7.416872 7.563707 7.334291 7.885263 23 C 9.096418 7.600758 7.594314 7.530714 7.930754 24 C 8.191770 6.751616 6.558820 6.582098 6.864916 25 C 7.234111 5.558570 5.305973 5.221482 5.556749 26 C 3.230169 2.504412 1.521249 2.531927 2.999774 27 C 3.569422 3.558452 2.528498 3.625198 3.677373 28 C 4.230517 4.694244 3.802969 4.775325 4.685274 29 C 4.586152 5.051944 4.343664 5.125009 5.128709 30 C 4.320983 4.372154 3.842951 4.418890 4.665602 31 C 3.655460 3.097691 2.557469 3.116087 3.629443 32 H 3.125897 4.441733 5.175450 6.581343 7.545499 33 H 1.081482 2.862226 3.513116 4.834741 5.836068 34 H 4.224104 2.612097 1.920590 2.522134 3.114205 35 H 4.919237 2.756661 2.168322 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682670 37 H 8.542755 6.506221 6.797160 6.307361 7.053591 38 H 9.975643 8.282299 8.528564 8.268697 8.867391 39 H 8.417528 7.205644 6.898353 7.057240 7.205215 40 H 6.667122 5.065697 4.582033 4.589947 4.777633 41 H 3.818482 3.793143 2.718167 3.868246 3.826081 42 H 5.414342 6.097514 5.427264 6.178237 6.098918 43 H 5.003254 5.053276 4.690701 5.090462 5.379731 44 H 2.758367 1.091995 2.186481 2.829827 4.238529 45 H 3.312802 1.091704 2.178381 2.733832 4.167887 46 H 5.954831 4.192832 2.758014 2.160460 1.092078 47 H 6.793762 4.714334 3.506118 2.173487 1.093150 48 H 5.798515 4.234342 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591267 2.536241 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501763 3.717439 1.401131 22 C 5.973002 4.409442 3.771987 2.451849 2.422367 23 C 6.318627 5.208980 4.268148 1.429709 2.800275 24 C 5.530929 4.941837 3.759071 2.453570 2.421994 25 C 4.147835 3.761054 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265877 6.742933 27 C 4.873269 7.233879 6.554317 10.517460 7.367864 28 C 6.129254 8.526843 7.908905 11.857002 8.750580 29 C 6.570032 8.971564 8.541872 12.893614 9.534156 30 C 5.856055 8.187006 7.939920 12.698227 9.067048 31 C 4.508419 6.820099 6.580717 11.450633 7.731525 32 H 6.688312 7.830227 6.908312 8.609366 6.949228 33 H 5.700578 7.607691 7.159495 11.135440 7.986564 34 H 2.483600 4.219909 3.197895 7.076829 3.786505 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937749 37 H 4.827949 2.745140 2.728080 4.583870 2.160437 38 H 6.864516 5.076599 4.648538 2.669478 3.407051 39 H 6.172372 5.881476 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148630 41 H 4.897257 7.141838 6.286035 9.762352 6.913260 42 H 7.636817 10.040791 9.621041 13.913832 10.607297 43 H 6.494983 8.736937 8.632567 13.583274 9.834334 44 H 3.382128 5.117593 4.973203 9.809829 6.076316 45 H 2.537407 3.880343 3.478097 8.047433 4.408011 46 H 2.758995 4.803008 4.190969 8.565584 5.084138 47 H 2.698368 4.505259 4.412774 9.441864 5.596089 48 H 3.433132 5.713485 5.405730 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012629 9.050689 9.006036 7.897747 6.689877 27 C 8.695215 9.599928 9.356598 8.136454 7.054975 28 C 10.079028 10.984788 10.719863 9.480505 8.422931 29 C 10.824663 11.830413 11.693706 10.510586 9.371500 30 C 10.292299 11.397813 11.423680 10.334738 9.106940 31 C 8.933774 10.062867 10.147780 9.108601 7.848826 32 H 7.726418 8.140417 7.832507 7.055592 6.582483 33 H 9.019325 9.958287 9.980345 9.054458 8.016788 34 H 5.113314 5.994108 5.829344 4.705891 3.525516 35 H 6.797088 8.064159 8.390534 7.529037 6.155324 36 H 2.933260 4.254303 5.276105 5.284499 4.287111 37 H 1.085477 2.134140 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145413 1.084335 41 H 8.258645 9.048284 8.672601 7.399981 6.420441 42 H 11.903664 12.898414 12.733816 11.531289 10.414148 43 H 11.011568 12.169547 12.280100 11.238606 9.978214 44 H 7.040250 8.188961 8.494824 7.714704 6.486235 45 H 5.352214 6.446495 6.739397 6.015287 4.828178 46 H 6.441301 7.424576 7.300429 6.139729 4.911868 47 H 6.796922 7.949370 8.099229 7.128068 5.817964 48 H 7.831939 8.930474 8.926179 7.808725 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393968 0.000000 28 C 2.407476 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611138 5.560069 6.390669 7.185707 7.225733 33 H 3.025406 3.438828 3.827266 3.878883 3.505784 34 H 3.193729 3.607716 4.993598 5.873770 5.631553 35 H 2.748974 4.031459 4.988179 5.038062 4.081652 36 H 7.280635 8.309340 9.596968 10.010466 9.180829 37 H 8.314903 9.137468 10.505997 11.136370 10.479789 38 H 10.029715 10.623283 12.008919 12.824322 12.346049 39 H 8.121706 8.175737 9.467929 10.592335 10.558348 40 H 5.868458 6.119172 7.467281 8.466219 8.293090 41 H 2.144729 1.082704 2.149708 3.405265 3.869826 42 H 3.906594 3.402540 2.144765 1.084042 2.166084 43 H 3.408503 3.871015 3.383735 2.166647 1.084405 44 H 2.715346 3.948756 4.877117 4.928624 4.004479 45 H 3.453038 4.474035 5.692959 6.109527 5.407955 46 H 3.322214 3.670072 4.771212 5.480186 5.254128 47 H 4.008768 4.737810 5.665795 5.992555 5.434391 48 H 2.662396 3.192082 3.949812 4.272458 3.887374 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052314 4.158300 0.000000 34 H 4.430691 4.822234 4.808068 0.000000 35 H 2.807476 7.106732 4.793404 3.518988 0.000000 36 H 7.816812 8.631825 8.543859 5.258361 5.204848 37 H 9.100184 8.215359 9.227721 5.649261 6.812179 38 H 10.996806 8.904228 10.812707 7.019761 8.936639 39 H 9.407904 7.081209 9.301171 4.984536 8.066286 40 H 7.091788 6.215269 7.405716 2.731327 5.606511 41 H 3.368341 5.172685 3.973060 3.164632 4.516601 42 H 3.389504 7.965423 4.643310 6.927123 6.047159 43 H 2.133472 8.032125 4.069589 6.551269 4.550156 44 H 2.775166 5.156292 2.734513 3.611919 2.594813 45 H 4.087953 4.572745 3.812816 2.518248 3.038811 46 H 4.258877 7.272828 6.122212 2.676367 3.059560 47 H 4.440085 8.507061 6.783145 3.933828 2.523646 48 H 3.086980 7.800566 5.644999 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313636 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299333 4.955672 4.297980 0.000000 40 H 4.754573 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812499 10.093446 7.335955 5.439484 42 H 11.075727 12.220312 13.896831 11.572392 9.489733 43 H 9.680616 11.114275 13.085602 11.515854 9.207509 44 H 6.009823 7.058663 8.999950 8.225982 6.039470 45 H 4.786951 5.462734 7.270670 6.585714 4.512076 46 H 5.816202 6.879732 8.452524 6.364838 4.026444 47 H 5.399149 6.987031 8.883117 7.543827 5.152042 48 H 6.713363 8.115236 9.923416 8.071543 5.684161 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483949 0.000000 45 H 4.548286 7.165858 6.054862 1.776249 0.000000 46 H 3.505814 6.443056 6.090452 4.754891 4.373844 47 H 4.904113 6.914506 6.016793 4.936839 4.823157 48 H 3.546366 5.176255 4.590456 4.427823 4.729063 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773247 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085973679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711819835 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000002 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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000906 -0.000000606 2 9 0.000000067 -0.000000439 -0.000000273 3 9 0.000000736 0.000000839 0.000000465 4 8 0.000000402 0.000000282 -0.000000055 5 7 -0.000000386 0.000000283 0.000000220 6 7 -0.000000767 0.000000201 0.000000357 7 7 -0.000000783 0.000000859 0.000000323 8 7 0.000000197 -0.000000293 -0.000000130 9 7 -0.000000287 0.000000367 0.000000176 10 6 -0.000000754 0.000000472 0.000001113 11 6 -0.000000736 0.000000200 0.000000484 12 6 -0.000000372 -0.000000017 0.000000151 13 6 -0.000000138 -0.000000022 0.000000008 14 6 0.000000242 -0.000000216 -0.000000162 15 6 0.000000620 -0.000000129 -0.000000365 16 6 -0.000000010 -0.000000424 -0.000000415 17 6 0.000000109 -0.000000813 -0.000000550 18 6 -0.000000293 -0.000000430 -0.000000183 19 6 0.000000039 0.000000013 0.000000541 20 6 -0.000000189 -0.000000226 -0.000000510 21 6 -0.000000448 -0.000000410 -0.000000325 22 6 -0.000000300 -0.000000357 -0.000000058 23 6 -0.000000224 0.000000074 -0.000000146 24 6 -0.000000037 0.000000229 0.000000116 25 6 0.000000024 0.000000107 0.000000079 26 6 0.000000098 0.000000295 0.000000169 27 6 0.000000521 0.000000383 0.000000095 28 6 0.000000572 0.000000591 0.000000056 29 6 0.000000393 0.000000436 0.000000232 30 6 0.000000344 0.000000038 -0.000000020 31 6 -0.000000055 0.000000064 -0.000000163 32 1 -0.000000724 0.000000807 0.000000868 33 1 -0.000000429 0.000000266 0.000000491 34 1 0.000000047 0.000000121 0.000000179 35 1 0.000000206 -0.000000461 -0.000000474 36 1 -0.000000270 -0.000000919 -0.000000695 37 1 -0.000000570 -0.000000615 -0.000000346 38 1 -0.000000550 -0.000000382 -0.000000020 39 1 0.000000264 0.000000386 0.000000256 40 1 0.000000274 0.000000146 -0.000000025 41 1 0.000000616 0.000000493 0.000000365 42 1 0.000000586 0.000000429 0.000000263 43 1 0.000000302 -0.000000164 -0.000000063 44 1 -0.000000365 -0.000000259 -0.000000088 45 1 -0.000000506 -0.000000280 -0.000000040 46 1 0.000000901 -0.000000099 -0.000000245 47 1 0.000000778 -0.000000431 -0.000000594 48 1 0.000000814 -0.000000090 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001113 RMS 0.000000421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000071 Search for a local minimum. Step number 279 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 DE= 0.00D+00 DEPred=-4.10D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00096 0.00262 0.00296 0.00361 0.00489 Eigenvalues --- 0.00764 0.00785 0.00898 0.01147 0.01461 Eigenvalues --- 0.01482 0.01636 0.01792 0.01850 0.01876 Eigenvalues --- 0.01960 0.01982 0.02046 0.02063 0.02110 Eigenvalues --- 0.02151 0.02174 0.02194 0.02205 0.02243 Eigenvalues --- 0.02287 0.02348 0.02381 0.02542 0.02680 Eigenvalues --- 0.02835 0.03433 0.03601 0.04243 0.04577 Eigenvalues --- 0.04618 0.04829 0.05040 0.05242 0.05388 Eigenvalues --- 0.05515 0.05553 0.05862 0.06089 0.06821 Eigenvalues --- 0.07073 0.07751 0.08004 0.08806 0.10624 Eigenvalues --- 0.11092 0.12155 0.12359 0.13101 0.13274 Eigenvalues --- 0.13677 0.13913 0.14177 0.14455 0.14836 Eigenvalues --- 0.15136 0.15309 0.15536 0.15783 0.16063 Eigenvalues --- 0.16897 0.17171 0.17738 0.17841 0.19012 Eigenvalues --- 0.19831 0.19977 0.20521 0.21328 0.21416 Eigenvalues --- 0.21719 0.22121 0.22533 0.22630 0.22869 Eigenvalues --- 0.23011 0.23857 0.24648 0.25133 0.25965 Eigenvalues --- 0.26400 0.27441 0.27931 0.28615 0.29158 Eigenvalues --- 0.29978 0.30781 0.31975 0.32486 0.32776 Eigenvalues --- 0.33412 0.33977 0.34338 0.34561 0.34808 Eigenvalues --- 0.35050 0.35211 0.35283 0.35648 0.35875 Eigenvalues --- 0.35922 0.36134 0.36375 0.37087 0.37203 Eigenvalues --- 0.37775 0.38262 0.38790 0.39533 0.41091 Eigenvalues --- 0.41502 0.42786 0.43466 0.43643 0.44265 Eigenvalues --- 0.44854 0.45110 0.46213 0.47069 0.47708 Eigenvalues --- 0.47913 0.48399 0.49347 0.50541 0.51080 Eigenvalues --- 0.51798 0.54207 0.55402 0.56736 0.58475 Eigenvalues --- 0.60120 0.63483 1.20579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 279 278 277 276 275 274 273 272 271 270 RFO step: Lambda=-3.87870676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55859404D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 0.00000 0.00000 3.24201 R3 2.56032 -0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 0.00000 0.00000 2.64240 R6 1.83999 0.00000 0.00000 -0.00000 -0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00000 -0.00000 2.54706 R8 2.54724 -0.00000 0.00000 -0.00000 -0.00000 2.54724 R9 2.71968 -0.00000 0.00000 -0.00000 -0.00000 2.71968 R10 2.49545 0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 0.00000 0.00000 0.00000 0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R15 2.19526 -0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 0.00000 0.00000 0.00000 2.04341 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 -0.00000 0.00000 -0.00000 -0.00000 2.93210 R19 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R20 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R21 2.95279 -0.00000 0.00000 -0.00000 -0.00000 2.95279 R22 2.87474 -0.00000 0.00000 0.00000 0.00000 2.87474 R23 2.89423 -0.00000 0.00000 0.00000 0.00000 2.89424 R24 2.83683 -0.00000 0.00000 -0.00000 -0.00000 2.83683 R25 2.06722 -0.00000 0.00000 0.00000 0.00000 2.06722 R26 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R27 2.06575 0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R29 2.59096 -0.00000 0.00000 -0.00000 -0.00000 2.59096 R30 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R31 2.77411 -0.00000 0.00000 -0.00000 -0.00000 2.77411 R32 2.70176 0.00000 0.00000 0.00000 0.00000 2.70176 R33 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R34 2.64694 -0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 0.00000 0.00000 0.00000 0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R41 2.05007 0.00000 0.00000 -0.00000 -0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 0.00000 0.00000 0.00000 0.00000 2.63422 R44 2.63652 -0.00000 0.00000 0.00000 0.00000 2.63652 R45 2.61992 0.00000 0.00000 0.00000 0.00000 2.61992 R46 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R47 2.62000 -0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 -0.00000 0.00000 -0.00000 -0.00000 2.62816 R49 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R50 2.61622 -0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 -0.00000 0.00000 -0.00000 -0.00000 2.04923 A1 1.56256 0.00000 0.00000 -0.00000 -0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00000 -0.00000 1.86337 A3 1.91554 0.00000 0.00000 0.00000 0.00000 1.91554 A4 2.10022 -0.00000 0.00000 0.00000 0.00000 2.10022 A5 2.26390 -0.00000 0.00000 -0.00000 -0.00000 2.26390 A6 1.78351 -0.00000 0.00000 -0.00000 -0.00000 1.78351 A7 1.78416 -0.00000 0.00000 -0.00000 -0.00000 1.78416 A8 1.96240 -0.00000 0.00000 0.00000 0.00000 1.96240 A9 2.01405 -0.00000 0.00000 0.00000 0.00000 2.01405 A10 2.12029 0.00000 0.00000 0.00000 0.00000 2.12029 A11 2.14882 -0.00000 0.00000 -0.00000 -0.00000 2.14882 A12 1.92745 0.00000 0.00000 -0.00000 -0.00000 1.92745 A13 2.14417 0.00000 0.00000 0.00000 0.00000 2.14417 A14 2.21157 -0.00000 0.00000 -0.00000 -0.00000 2.21157 A15 1.95209 -0.00000 0.00000 -0.00000 -0.00000 1.95209 A16 1.91235 -0.00000 0.00000 -0.00000 -0.00000 1.91235 A17 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A18 1.92671 0.00000 0.00000 -0.00000 -0.00000 1.92671 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 0.00000 0.00000 1.89999 A21 1.92009 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.408814D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989590 7.932650 6.655187 2 9 0 -2.048453 10.786330 2.831784 3 9 0 2.369583 9.510054 -0.033305 4 8 0 1.063260 8.401865 4.432471 5 7 0 1.116159 11.122832 5.115052 6 7 0 2.082064 10.826789 6.007278 7 7 0 2.796594 12.409261 4.554799 8 7 0 -0.504009 7.371632 6.474174 9 7 0 3.790334 4.335397 11.992562 10 6 0 3.063912 11.625417 5.630479 11 6 0 1.562592 12.059149 4.254261 12 6 0 -0.124545 10.393504 5.118207 13 6 0 -0.076255 9.167880 4.167954 14 6 0 -1.366546 8.305738 4.350766 15 6 0 -1.345547 7.084255 3.427065 16 6 0 -1.491308 7.859257 5.778578 17 6 0 -2.204455 7.262018 8.025256 18 6 0 -0.879870 7.033827 7.754589 19 6 0 3.001855 4.797997 11.275760 20 6 0 0.115777 6.469316 8.673839 21 6 0 -0.119566 6.404963 10.053564 22 6 0 0.820879 5.856420 10.908802 23 6 0 2.028330 5.364750 10.395356 24 6 0 2.278109 5.434445 9.019404 25 6 0 1.328996 5.981834 8.171421 26 6 0 0.036605 9.654009 2.730894 27 6 0 1.163760 9.344264 1.971468 28 6 0 1.277956 9.821951 0.674979 29 6 0 0.301313 10.612545 0.089008 30 6 0 -0.827803 10.929827 0.836439 31 6 0 -0.939401 10.449650 2.130139 32 1 0 4.007948 11.647167 6.157349 33 1 0 0.960222 12.445485 3.443400 34 1 0 0.944309 8.018631 5.319623 35 1 0 -2.230679 8.930541 4.106711 36 1 0 -2.751816 7.052551 8.932891 37 1 0 -1.038885 6.806140 10.468497 38 1 0 0.634309 5.812742 11.976572 39 1 0 3.215035 5.056883 8.623787 40 1 0 1.516977 6.032239 7.104695 41 1 0 1.949467 8.739791 2.406812 42 1 0 0.429798 10.968730 -0.926753 43 1 0 -1.624425 11.544380 0.431902 44 1 0 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6.278317 9.534983 4.988518 5.865292 18 C 2.543126 6.299276 8.794427 4.084575 5.260348 19 C 8.189820 11.518093 12.267771 7.973494 9.028495 20 C 3.982413 7.579585 9.494213 4.756224 5.943142 21 C 4.703173 8.664357 10.843541 6.081396 6.940764 22 C 6.076483 9.888139 11.639469 6.962823 7.835167 23 C 6.764798 10.159788 11.227509 6.761022 7.865696 24 C 6.291201 9.254645 9.928268 5.596553 6.996560 25 C 4.975424 7.937384 8.991590 4.461717 5.984694 26 C 5.246047 2.374826 3.619987 2.348882 3.001181 27 C 6.417180 3.624639 2.345338 2.637187 3.612159 28 C 7.585796 4.080052 1.338132 4.022622 4.629549 29 C 7.818349 3.615857 2.346952 4.932883 5.117175 30 C 6.893056 2.343497 3.604925 4.785202 4.703485 31 C 5.569077 1.354863 4.063583 3.674889 3.686219 32 H 7.937948 6.962787 6.750977 4.709391 3.118293 33 H 6.803108 3.489841 4.763458 4.164102 2.137323 34 H 4.155320 4.775575 5.736688 0.973681 3.115677 35 H 2.840152 2.258893 6.215945 3.351962 4.126041 36 H 2.453375 7.187443 10.614176 6.052209 6.790016 37 H 4.428952 8.670671 11.367351 6.587789 7.206763 38 H 6.778185 10.749927 12.685363 7.987554 8.689632 39 H 7.116375 9.699390 9.771938 5.778077 7.315207 40 H 4.911494 7.319251 7.985811 3.600246 5.480281 41 H 6.564636 4.511351 2.593063 2.236706 3.702412 42 H 8.854140 4.505729 2.586262 5.975897 6.082618 43 H 7.323766 2.552230 4.506329 5.753574 5.442463 44 H 4.157457 2.306818 6.090339 3.354826 2.077631 45 H 3.481520 3.826032 6.745261 2.735478 2.035654 46 H 4.211270 4.651137 5.515669 2.569156 5.112907 47 H 3.483167 4.396334 6.601533 3.912426 5.936565 48 H 4.615689 3.492197 4.898571 3.310919 5.229918 6 7 8 9 10 6 N 0.000000 7 N 2.263728 0.000000 8 N 4.340953 6.321050 0.000000 9 N 8.993329 11.022482 7.623169 0.000000 10 C 1.320533 1.357555 5.615742 9.702998 0.000000 11 C 2.204910 1.317445 5.583158 11.157977 2.082320 12 C 2.418121 3.593571 3.333819 9.964120 3.456340 13 C 3.285336 4.348501 2.954340 9.976366 4.247248 14 C 4.581773 5.849125 2.474951 10.037632 5.682155 15 C 5.693205 6.839942 3.174216 10.358631 6.702277 16 C 4.650542 6.370736 1.302456 8.884083 5.912353 17 C 5.929087 7.971742 2.304211 7.761580 7.247751 18 C 5.119835 7.256055 1.376535 6.859500 6.414667 19 C 8.059110 10.156022 6.478418 1.161681 8.859273 20 C 5.473975 7.709488 2.456998 5.391651 6.673748 21 C 6.385307 8.648237 3.727504 4.830127 7.546612 22 C 7.093666 9.338979 4.870023 3.507949 8.134693 23 C 7.006567 9.182999 5.080943 2.591388 7.935517 24 C 6.179702 8.297565 4.239231 3.512035 7.101439 25 C 5.359498 7.519682 2.858688 4.834258 6.427780 26 C 4.036583 4.305296 4.417425 11.320627 4.632345 27 C 4.396468 4.328274 5.191058 11.506953 4.711963 28 C 5.485408 4.904431 6.542945 12.825834 5.567684 29 C 6.184083 5.421983 7.205720 13.902174 6.274213 30 C 5.934267 5.399183 6.674552 13.757644 6.213864 31 C 4.929878 4.865872 5.341760 12.530837 5.446221 32 H 2.098706 2.148565 6.224012 9.357299 1.081328 33 H 3.232983 2.146807 6.088805 12.119044 3.143459 34 H 3.106945 4.826338 1.961943 8.135981 4.195027 35 H 5.080124 6.129905 3.319106 10.934102 6.133262 36 H 6.794887 8.868308 3.346602 7.716491 8.101835 37 H 6.768192 9.004315 4.069459 5.634598 7.966479 38 H 7.929006 10.162295 5.831149 3.484723 8.942206 39 H 6.435958 8.413633 4.879569 3.492872 7.219998 40 H 4.950895 6.986115 2.505178 5.651430 5.987484 41 H 4.163712 4.335491 4.943160 10.708598 4.467757 42 H 7.129580 6.142008 8.281595 14.906475 7.096976 43 H 6.733337 6.106694 7.428069 14.660761 7.000876 44 H 3.250877 3.984204 4.059849 10.900746 4.122418 45 H 2.487659 4.185904 2.716067 9.138248 3.728529 46 H 5.559353 6.814832 2.986332 9.628145 6.538354 47 H 6.593624 7.846257 3.479746 10.549781 7.670552 48 H 6.047745 6.848023 4.177152 11.314933 6.911489 11 12 13 14 15 11 C 0.000000 12 C 2.523332 0.000000 13 C 3.324561 1.551602 0.000000 14 C 4.762064 2.547607 1.562549 0.000000 15 C 5.821606 3.911770 2.549806 1.531563 0.000000 16 C 5.411926 2.954072 2.511768 1.501186 2.480220 17 C 7.171018 4.752175 4.800033 3.910667 4.681099 18 C 6.593313 4.336872 4.250168 3.666146 4.352800 19 C 10.202805 8.888168 8.893342 8.907452 9.258990 20 C 7.271325 5.300898 5.255675 4.925311 5.481082 21 C 8.272326 6.345568 6.501999 6.139203 6.773106 22 C 9.127261 7.416869 7.563706 7.334291 7.885263 23 C 9.096424 7.600759 7.594314 7.530714 7.930752 24 C 8.191780 6.751619 6.558822 6.582098 6.864912 25 C 7.234118 5.558573 5.305975 5.221483 5.556746 26 C 3.230167 2.504414 1.521249 2.531927 2.999773 27 C 3.569428 3.558456 2.528498 3.625195 3.677366 28 C 4.230524 4.694248 3.802969 4.775322 4.685267 29 C 4.586155 5.051948 4.343664 5.125006 5.128704 30 C 4.320980 4.372157 3.842951 4.418889 4.665600 31 C 3.655455 3.097692 2.557469 3.116087 3.629443 32 H 3.125898 4.441732 5.175449 6.581342 7.545497 33 H 1.081481 2.862224 3.513113 4.834736 5.836063 34 H 4.224103 2.612095 1.920590 2.522134 3.114206 35 H 4.919233 2.756662 2.168322 1.093923 2.157349 36 H 8.097513 5.711071 5.859852 4.948265 5.682669 37 H 8.542746 6.506213 6.797155 6.307360 7.053592 38 H 9.975639 8.282295 8.528562 8.268698 8.867393 39 H 8.417544 7.205652 6.898358 7.057241 7.205211 40 H 6.667135 5.065705 4.582039 4.589948 4.777630 41 H 3.818492 3.793147 2.718167 3.868242 3.826073 42 H 5.414346 6.097518 5.427263 6.178234 6.098911 43 H 5.003249 5.053278 4.690701 5.090462 5.379730 44 H 2.758363 1.091994 2.186479 2.829826 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954827 4.192829 2.758011 2.160460 1.092078 47 H 6.793759 4.714333 3.506117 2.173487 1.093150 48 H 5.798512 4.234342 2.812097 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227064 1.371079 0.000000 19 C 7.731677 6.613837 5.697838 0.000000 20 C 3.591267 2.536240 1.467994 4.229981 0.000000 21 C 4.719338 3.032382 2.501763 3.717441 1.401131 22 C 5.973003 4.409443 3.771988 2.451851 2.422369 23 C 6.318628 5.208979 4.268148 1.429710 2.800276 24 C 5.530930 4.941836 3.759071 2.453571 2.421994 25 C 4.147835 3.761052 2.481840 3.719791 1.400701 26 C 3.852795 6.226896 5.739581 10.265879 6.742932 27 C 4.873266 7.233876 6.554314 10.517461 7.367861 28 C 6.129251 8.526841 7.908902 11.857002 8.750576 29 C 6.570030 8.971562 8.541870 12.893615 9.534154 30 C 5.856055 8.187007 7.939920 12.698229 9.067047 31 C 4.508420 6.820100 6.580717 11.450636 7.731525 32 H 6.688314 7.830233 6.908317 8.609383 6.949234 33 H 5.700575 7.607689 7.159493 11.135448 7.986563 34 H 2.483600 4.219908 3.197895 7.076832 3.786503 35 H 2.118834 4.259067 4.327728 9.790433 5.694045 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745143 2.728081 4.583872 2.160438 38 H 6.864518 5.076601 4.648540 2.669479 3.407053 39 H 6.172373 5.881474 4.629477 2.673093 3.406299 40 H 3.761165 4.026021 2.677763 4.596302 2.148630 41 H 4.897253 7.141834 6.286031 9.762351 6.913255 42 H 7.636814 10.040790 9.621039 13.913832 10.607294 43 H 6.494983 8.736938 8.632567 13.583277 9.834333 44 H 3.382126 5.117592 4.973201 9.809832 6.076313 45 H 2.537406 3.880343 3.478095 8.047436 4.408008 46 H 2.758995 4.803007 4.190969 8.565582 5.084137 47 H 2.698366 4.505257 4.412772 9.441860 5.596086 48 H 3.433131 5.713483 5.405730 10.231506 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384474 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423099 1.400175 0.000000 25 C 2.412433 2.786964 2.411586 1.385470 0.000000 26 C 8.012626 9.050688 9.006036 7.897748 6.689879 27 C 8.695211 9.599925 9.356596 8.136453 7.054974 28 C 10.079025 10.984785 10.719862 9.480504 8.422931 29 C 10.824660 11.830410 11.693705 10.510586 9.371500 30 C 10.292298 11.397812 11.423680 10.334740 9.106941 31 C 8.933773 10.062867 10.147781 9.108603 7.848828 32 H 7.726419 8.140422 7.832518 7.055609 6.582497 33 H 9.019320 9.958285 9.980349 9.054466 8.016793 34 H 5.113311 5.994107 5.829344 4.705893 3.525519 35 H 6.797088 8.064160 8.390535 7.529038 6.155325 36 H 2.933261 4.254305 5.276104 5.284497 4.287109 37 H 1.085477 2.134141 3.389802 3.870900 3.400427 38 H 2.148723 1.084827 2.155049 3.404413 3.871738 39 H 3.870548 3.404781 2.154415 1.084848 2.148793 40 H 3.393085 3.871265 3.396391 2.145412 1.084335 41 H 8.258640 9.048280 8.672598 7.399979 6.420438 42 H 11.903660 12.898411 12.733814 11.531288 10.414147 43 H 11.011567 12.169546 12.280101 11.238607 9.978216 44 H 7.040245 8.188957 8.494824 7.714706 6.486237 45 H 5.352208 6.446491 6.739397 6.015290 4.828180 46 H 6.441301 7.424576 7.300427 6.139725 4.911865 47 H 6.796922 7.949369 8.099224 7.128062 5.817958 48 H 7.831939 8.930474 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822840 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725467 2.394185 1.384443 32 H 5.611134 5.560069 6.390669 7.185704 7.225728 33 H 3.025405 3.438835 3.827276 3.878888 3.505781 34 H 3.193728 3.607714 4.993596 5.873769 5.631552 35 H 2.748973 4.031457 4.988177 5.038060 4.081652 36 H 7.280635 8.309338 9.596966 10.010466 9.180830 37 H 8.314898 9.137463 10.505992 11.136366 10.479785 38 H 10.029713 10.623280 12.008916 12.824319 12.346048 39 H 8.121710 8.175740 9.467931 10.592337 10.558352 40 H 5.868463 6.119174 7.467282 8.466221 8.293093 41 H 2.144730 1.082704 2.149709 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715347 3.948760 4.877123 4.928629 4.004483 45 H 3.453038 4.474037 5.692962 6.109530 5.407958 46 H 3.322211 3.670062 4.771202 5.480179 5.254124 47 H 4.008767 4.737804 5.665788 5.992551 5.434391 48 H 2.662395 3.192076 3.949805 4.272452 3.887372 31 32 33 34 35 31 C 0.000000 32 H 6.490665 0.000000 33 H 3.052308 4.158300 0.000000 34 H 4.430691 4.822234 4.808067 0.000000 35 H 2.807477 7.106731 4.793398 3.518988 0.000000 36 H 7.816813 8.631833 8.543857 5.258361 5.204848 37 H 9.100181 8.215355 9.227711 5.649257 6.812179 38 H 10.996805 8.904229 10.812702 7.019759 8.936640 39 H 9.407909 7.081234 9.301185 4.984542 8.066288 40 H 7.091793 6.215289 7.405727 2.731334 5.606513 41 H 3.368342 5.172688 3.973071 3.164630 4.516598 42 H 3.389504 7.965421 4.643317 6.927121 6.047157 43 H 2.133472 8.032119 4.069584 6.551269 4.550156 44 H 2.775168 5.156290 2.734509 3.611916 2.594812 45 H 4.087954 4.572747 3.812815 2.518244 3.038812 46 H 4.258875 7.272825 6.122207 2.676366 3.059560 47 H 4.440086 8.507059 6.783141 3.933828 2.523647 48 H 3.086980 7.800564 5.644995 3.769890 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313642 0.000000 38 H 4.718789 2.461850 0.000000 39 H 6.299329 4.955672 4.297980 0.000000 40 H 4.754570 4.294941 4.956054 2.478379 0.000000 41 H 8.218184 8.812492 10.093441 7.335956 5.439484 42 H 11.075726 12.220307 13.896828 11.572394 9.489734 43 H 9.680618 11.114272 13.085602 11.515858 9.207512 44 H 6.009823 7.058654 8.999945 8.225989 6.039476 45 H 4.786951 5.462725 7.270665 6.585721 4.512083 46 H 5.816201 6.879734 8.452525 6.364833 4.026439 47 H 5.399146 6.987033 8.883118 7.543819 5.152034 48 H 6.713361 8.115237 9.923418 8.071541 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433282 5.925584 4.483952 0.000000 45 H 4.548288 7.165861 6.054864 1.776249 0.000000 46 H 3.505801 6.443047 6.090450 4.754888 4.373840 47 H 4.904104 6.914501 6.016794 4.936838 4.823155 48 H 3.546359 5.176248 4.590454 4.427823 4.729062 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085976720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711822789 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000001 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000103 -0.000000996 -0.000000454 2 9 0.000000325 -0.000000454 -0.000000330 3 9 0.000000922 0.000000814 0.000000348 4 8 -0.000000014 0.000000426 0.000000180 5 7 -0.000000963 0.000000221 0.000000063 6 7 -0.000000486 0.000000619 0.000000295 7 7 -0.000000474 0.000000595 0.000000545 8 7 0.000000043 -0.000000170 -0.000000564 9 7 -0.000000203 0.000000287 0.000000302 10 6 -0.000000467 0.000000693 0.000001129 11 6 -0.000000713 0.000000094 0.000000770 12 6 -0.000000328 -0.000000365 -0.000000060 13 6 0.000000204 -0.000000111 -0.000000154 14 6 0.000000085 -0.000000303 -0.000000410 15 6 0.000000653 -0.000000002 -0.000000528 16 6 0.000000344 -0.000000546 0.000000093 17 6 -0.000000192 -0.000000680 -0.000000349 18 6 -0.000000041 -0.000000444 -0.000000409 19 6 -0.000000454 0.000000466 -0.000000024 20 6 -0.000000198 -0.000000394 0.000000167 21 6 -0.000000225 -0.000000321 -0.000000496 22 6 -0.000000402 -0.000000371 -0.000000392 23 6 -0.000000002 -0.000000132 0.000000318 24 6 -0.000000036 0.000000129 0.000000413 25 6 -0.000000207 0.000000064 0.000000036 26 6 -0.000000037 0.000000289 0.000000105 27 6 0.000000411 0.000000434 0.000000208 28 6 0.000000450 0.000000603 0.000000325 29 6 0.000000255 0.000000440 0.000000248 30 6 0.000000264 -0.000000098 0.000000250 31 6 0.000000080 -0.000000040 -0.000000245 32 1 -0.000000733 0.000000789 0.000000826 33 1 -0.000000496 0.000000351 0.000000475 34 1 0.000000175 0.000000025 0.000000106 35 1 0.000000359 -0.000000592 -0.000000382 36 1 -0.000000279 -0.000000907 -0.000000710 37 1 -0.000000432 -0.000000712 -0.000000435 38 1 -0.000000584 -0.000000381 -0.000000194 39 1 0.000000332 0.000000437 0.000000169 40 1 0.000000299 0.000000228 -0.000000099 41 1 0.000000557 0.000000604 0.000000304 42 1 0.000000617 0.000000527 0.000000130 43 1 0.000000292 -0.000000111 -0.000000137 44 1 -0.000000587 -0.000000094 -0.000000103 45 1 -0.000000392 -0.000000112 -0.000000135 46 1 0.000000797 -0.000000101 -0.000000315 47 1 0.000000753 -0.000000486 -0.000000612 48 1 0.000000832 -0.000000212 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001129 RMS 0.000000434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000117 Search for a local minimum. Step number 280 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 DE= 1.14D-11 DEPred=-3.41D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00181 0.00299 0.00376 0.00452 0.00549 Eigenvalues --- 0.00749 0.00762 0.00997 0.01177 0.01381 Eigenvalues --- 0.01570 0.01665 0.01832 0.01862 0.01907 Eigenvalues --- 0.01923 0.02037 0.02055 0.02088 0.02149 Eigenvalues --- 0.02171 0.02186 0.02194 0.02213 0.02302 Eigenvalues --- 0.02320 0.02371 0.02525 0.02586 0.02774 Eigenvalues --- 0.02868 0.03338 0.03588 0.04170 0.04526 Eigenvalues --- 0.04701 0.04784 0.04853 0.05072 0.05397 Eigenvalues --- 0.05442 0.05678 0.05941 0.06117 0.06589 Eigenvalues --- 0.06697 0.07386 0.07850 0.08860 0.10324 Eigenvalues --- 0.11298 0.12094 0.12654 0.12972 0.13461 Eigenvalues --- 0.13767 0.13906 0.14381 0.14741 0.14923 Eigenvalues --- 0.15127 0.15424 0.15542 0.15883 0.16164 Eigenvalues --- 0.16974 0.17355 0.17795 0.18094 0.19262 Eigenvalues --- 0.20013 0.20194 0.20445 0.20736 0.21428 Eigenvalues --- 0.21628 0.21720 0.22310 0.22720 0.23112 Eigenvalues --- 0.23538 0.24615 0.25383 0.25487 0.26208 Eigenvalues --- 0.27231 0.27828 0.28411 0.28845 0.29950 Eigenvalues --- 0.30363 0.30969 0.31650 0.32469 0.32858 Eigenvalues --- 0.33323 0.33844 0.34383 0.34667 0.34832 Eigenvalues --- 0.35108 0.35233 0.35409 0.35537 0.35753 Eigenvalues --- 0.35944 0.36010 0.36301 0.36983 0.37213 Eigenvalues --- 0.37580 0.38000 0.38979 0.39513 0.41477 Eigenvalues --- 0.42356 0.43050 0.43141 0.43605 0.44092 Eigenvalues --- 0.44920 0.45269 0.46176 0.46655 0.47337 Eigenvalues --- 0.47824 0.48360 0.49517 0.50814 0.51583 Eigenvalues --- 0.52043 0.52938 0.54411 0.55613 0.58168 Eigenvalues --- 0.62056 0.68569 1.20580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 280 279 278 277 276 275 274 273 272 271 RFO step: Lambda=-9.44529521D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81307492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 -0.00000 -0.00000 3.28327 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 0.00000 0.00000 0.00000 0.00000 2.52870 R5 2.64240 -0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 -0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 0.00000 0.00000 0.00000 0.00000 2.49545 R11 2.56541 0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46129 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R15 2.19526 0.00000 0.00000 -0.00000 -0.00000 2.19526 R16 2.04341 0.00000 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0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D124 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14062 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.570356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932650 6.655187 2 9 0 -2.048454 10.786326 2.831786 3 9 0 2.369582 9.510061 -0.033306 4 8 0 1.063259 8.401863 4.432470 5 7 0 1.116163 11.122829 5.115051 6 7 0 2.082067 10.826785 6.007279 7 7 0 2.796602 12.409254 4.554801 8 7 0 -0.504009 7.371631 6.474173 9 7 0 3.790338 4.335411 11.992563 10 6 0 3.063916 11.625411 5.630482 11 6 0 1.562600 12.059144 4.254261 12 6 0 -0.124543 10.393504 5.118205 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366546 8.305738 4.350766 15 6 0 -1.345551 7.084256 3.427064 16 6 0 -1.491309 7.859257 5.778579 17 6 0 -2.204456 7.262018 8.025256 18 6 0 -0.879871 7.033826 7.754589 19 6 0 3.001856 4.798006 11.275761 20 6 0 0.115776 6.469315 8.673839 21 6 0 -0.119570 6.404956 10.053563 22 6 0 0.820875 5.856414 10.908801 23 6 0 2.028330 5.364753 10.395357 24 6 0 2.278112 5.434452 9.019406 25 6 0 1.328998 5.981839 8.171422 26 6 0 0.036604 9.654008 2.730894 27 6 0 1.163760 9.344265 1.971467 28 6 0 1.277954 9.821955 0.674978 29 6 0 0.301310 10.612547 0.089009 30 6 0 -0.827807 10.929825 0.836439 31 6 0 -0.939404 10.449647 2.130139 32 1 0 4.007951 11.647159 6.157354 33 1 0 0.960232 12.445483 3.443399 34 1 0 0.944307 8.018627 5.319621 35 1 0 -2.230678 8.930543 4.106713 36 1 0 -2.751817 7.052552 8.932892 37 1 0 -1.038892 6.806127 10.468495 38 1 0 0.634302 5.812733 11.976570 39 1 0 3.215041 5.056898 8.623790 40 1 0 1.516982 6.032250 7.104696 41 1 0 1.949469 8.739794 2.406810 42 1 0 0.429794 10.968733 -0.926752 43 1 0 -1.624430 11.544378 0.431903 44 1 0 -0.941868 11.060915 4.837147 45 1 0 -0.279910 10.058415 6.145530 46 1 0 -0.449794 6.490516 3.621300 47 1 0 -2.227589 6.459939 3.592031 48 1 0 -1.333200 7.398125 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646098 4.234455 4.783068 0.000000 5 N 5.422774 3.916801 5.538742 2.805775 0.000000 6 N 5.875161 5.210239 6.189111 3.065655 1.347844 7 N 7.611283 5.392332 5.444116 4.367909 2.189211 8 N 2.554530 5.226130 7.428169 2.772411 4.306235 9 N 9.348537 12.634304 13.168792 9.007109 10.025988 10 C 7.164597 5.888386 6.085664 3.978584 2.076536 11 C 6.596578 4.084509 5.052948 3.695512 1.347943 12 C 4.077574 3.013877 5.791304 2.418210 1.439193 13 C 4.024879 2.879980 4.873375 1.398299 2.478041 14 C 2.843207 2.987578 5.884653 2.433078 3.831968 15 C 3.720675 3.814939 5.626802 2.923918 5.021893 16 C 1.737434 4.190672 7.170052 2.938069 4.229667 17 C 1.715597 6.278314 9.534986 4.988519 5.865293 18 C 2.543125 6.299273 8.794430 4.084575 5.260348 19 C 8.189819 11.518087 12.267772 7.973493 9.028487 20 C 3.982412 7.579582 9.494217 4.756225 5.943143 21 C 4.703171 8.664356 10.843545 6.081399 6.940768 22 C 6.076482 9.888137 11.639473 6.962824 7.835168 23 C 6.764797 10.159785 11.227513 6.761022 7.865693 24 C 6.291201 9.254641 9.928270 5.596551 6.996553 25 C 4.975423 7.937379 8.991592 4.461714 5.984687 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818349 3.615856 2.346953 4.932884 5.117174 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937948 6.962792 6.750978 4.709393 3.118294 33 H 6.803113 3.489852 4.763449 4.164101 2.137322 34 H 4.155320 4.775573 5.736690 0.973682 3.115679 35 H 2.840152 2.258888 6.215947 3.351961 4.126040 36 H 2.453374 7.187439 10.614178 6.052210 6.790017 37 H 4.428949 8.670670 11.367356 6.587793 7.206770 38 H 6.778183 10.749925 12.685368 7.987556 8.689635 39 H 7.116375 9.699383 9.771938 5.778072 7.315194 40 H 4.911494 7.319244 7.985811 3.600240 5.480269 41 H 6.564640 4.511350 2.593063 2.236708 3.702407 42 H 8.854140 4.505729 2.586262 5.975898 6.082617 43 H 7.323764 2.552230 4.506329 5.753573 5.442465 44 H 4.157462 2.306817 6.090333 3.354826 2.077632 45 H 3.481522 3.826029 6.745259 2.735479 2.035654 46 H 4.211269 4.651133 5.515676 2.569158 5.112909 47 H 3.483167 4.396327 6.601538 3.912427 5.936566 48 H 4.615689 3.492191 4.898575 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321050 0.000000 9 N 8.993317 11.022467 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702983 0.000000 11 C 2.204910 1.317445 5.583159 11.157965 2.082320 12 C 2.418122 3.593572 3.333820 9.964115 3.456341 13 C 3.285338 4.348503 2.954341 9.976363 4.247250 14 C 4.581773 5.849127 2.474951 10.037630 5.682157 15 C 5.693207 6.839944 3.174217 10.358633 6.702279 16 C 4.650542 6.370737 1.302456 8.884081 5.912354 17 C 5.929087 7.971743 2.304212 7.761579 7.247751 18 C 5.119835 7.256055 1.376535 6.859498 6.414666 19 C 8.059100 10.156010 6.478417 1.161681 8.859261 20 C 5.473974 7.709487 2.456998 5.391649 6.673746 21 C 6.385310 8.648239 3.727504 4.830126 7.546614 22 C 7.093667 9.338979 4.870023 3.507949 8.134692 23 C 7.006562 9.182991 5.080943 2.591387 7.935510 24 C 6.179692 8.297553 4.239230 3.512034 7.101427 25 C 5.359489 7.519672 2.858687 4.834257 6.427770 26 C 4.036586 4.305300 4.417425 11.320623 4.632349 27 C 4.396469 4.328273 5.191060 11.506951 4.711965 28 C 5.485409 4.904430 6.542946 12.825832 5.567687 29 C 6.184086 5.421987 7.205720 13.902171 6.274218 30 C 5.934270 5.399191 6.674551 13.757640 6.213871 31 C 4.929882 4.865880 5.341759 12.530832 5.446227 32 H 2.098706 2.148565 6.224010 9.357280 1.081327 33 H 3.232983 2.146807 6.088807 12.119034 3.143459 34 H 3.106948 4.826339 1.961942 8.135978 4.195029 35 H 5.080123 6.129907 3.319105 10.934099 6.133263 36 H 6.794886 8.868308 3.346603 7.716491 8.101834 37 H 6.768199 9.004322 4.069460 5.634597 7.966486 38 H 7.929008 10.162297 5.831148 3.484724 8.942208 39 H 6.435942 8.413614 4.879567 3.492871 7.219979 40 H 4.950880 6.986099 2.505176 5.651430 5.987468 41 H 4.163711 4.335486 4.943163 10.708597 4.467755 42 H 7.129582 6.142011 8.281595 14.906473 7.096981 43 H 6.733341 6.106703 7.428067 14.660757 7.000884 44 H 3.250878 3.984205 4.059852 10.900742 4.122419 45 H 2.487658 4.185904 2.716070 9.138244 3.728529 46 H 5.559357 6.814835 2.986333 9.628148 6.538358 47 H 6.593626 7.846259 3.479749 10.549787 7.670555 48 H 6.047745 6.848024 4.177152 11.314935 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411927 2.954073 2.511769 1.501186 2.480221 17 C 7.171020 4.752177 4.800034 3.910667 4.681099 18 C 6.593314 4.336874 4.250169 3.666145 4.352801 19 C 10.202796 8.888164 8.893340 8.907451 9.258992 20 C 7.271325 5.300900 5.255676 4.925311 5.481084 21 C 8.272330 6.345572 6.502001 6.139203 6.773106 22 C 9.127262 7.416872 7.563707 7.334290 7.885264 23 C 9.096419 7.600758 7.594313 7.530714 7.930754 24 C 8.191771 6.751615 6.558819 6.582098 6.864917 25 C 7.234110 5.558570 5.305973 5.221482 5.556750 26 C 3.230169 2.504412 1.521249 2.531926 2.999772 27 C 3.569425 3.558453 2.528498 3.625197 3.677369 28 C 4.230521 4.694245 3.802969 4.775324 4.685270 29 C 4.586156 5.051945 4.343663 5.125006 5.128704 30 C 4.320985 4.372155 3.842951 4.418888 4.665597 31 C 3.655462 3.097691 2.557468 3.116085 3.629440 32 H 3.125897 4.441733 5.175451 6.581343 7.545499 33 H 1.081481 2.862225 3.513115 4.834739 5.836065 34 H 4.224104 2.612097 1.920589 2.522133 3.114205 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097514 5.711073 5.859853 4.948265 5.682669 37 H 8.542754 6.506220 6.797159 6.307360 7.053591 38 H 9.975642 8.282299 8.528563 8.268697 8.867392 39 H 8.417529 7.205644 6.898353 7.057240 7.205216 40 H 6.667122 5.065697 4.582033 4.589947 4.777634 41 H 3.818485 3.793144 2.718168 3.868246 3.826079 42 H 5.414346 6.097515 5.427263 6.178235 6.098912 43 H 5.003256 5.053276 4.690700 5.090460 5.379726 44 H 2.758365 1.091994 2.186480 2.829827 4.238528 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954829 4.192831 2.758012 2.160460 1.092079 47 H 6.793761 4.714334 3.506117 2.173487 1.093150 48 H 5.798512 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226897 5.739582 10.265877 6.742933 27 C 4.873268 7.233879 6.554316 10.517460 7.367863 28 C 6.129253 8.526843 7.908904 11.857002 8.750579 29 C 6.570030 8.971562 8.541871 12.893613 9.534155 30 C 5.856054 8.187006 7.939919 12.698227 9.067047 31 C 4.508418 6.820099 6.580716 11.450633 7.731524 32 H 6.688314 7.830231 6.908315 8.609369 6.949230 33 H 5.700578 7.607692 7.159495 11.135440 7.986563 34 H 2.483600 4.219909 3.197895 7.076830 3.786504 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745139 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881475 4.629477 2.673093 3.406299 40 H 3.761164 4.026023 2.677764 4.596302 2.148630 41 H 4.897256 7.141838 6.286034 9.762351 6.913259 42 H 7.636815 10.040790 9.621039 13.913832 10.607296 43 H 6.494981 8.736936 8.632565 13.583274 9.834332 44 H 3.382129 5.117596 4.973205 9.809830 6.076316 45 H 2.537407 3.880346 3.478098 8.047433 4.408010 46 H 2.758996 4.803008 4.190970 8.565585 5.084139 47 H 2.698368 4.505258 4.412775 9.441866 5.596090 48 H 3.433132 5.713484 5.405731 10.231508 6.524699 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012628 9.050689 9.006035 7.897746 6.689877 27 C 8.695214 9.599928 9.356598 8.136453 7.054974 28 C 10.079028 10.984788 10.719863 9.480505 8.422931 29 C 10.824662 11.830412 11.693705 10.510586 9.371499 30 C 10.292298 11.397812 11.423679 10.334737 9.106939 31 C 8.933773 10.062866 10.147779 9.108600 7.848825 32 H 7.726420 8.140420 7.832509 7.055595 6.582485 33 H 9.019324 9.958287 9.980345 9.054458 8.016787 34 H 5.113314 5.994108 5.829344 4.705891 3.525516 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933259 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258645 9.048284 8.672600 7.399981 6.420440 42 H 11.903662 12.898413 12.733815 11.531288 10.414147 43 H 11.011567 12.169545 12.280099 11.238605 9.978213 44 H 7.040251 8.188961 8.494824 7.714704 6.486235 45 H 5.352214 6.446494 6.739396 6.015287 4.828177 46 H 6.441302 7.424577 7.300430 6.139731 4.911870 47 H 6.796923 7.949371 8.099230 7.128069 5.817965 48 H 7.831939 8.930475 8.926180 7.808726 6.529244 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560072 6.390673 7.185710 7.225735 33 H 3.025407 3.438831 3.827271 3.878887 3.505787 34 H 3.193729 3.607716 4.993598 5.873769 5.631552 35 H 2.748972 4.031457 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596967 10.010465 9.180828 37 H 8.314902 9.137467 10.505997 11.136369 10.479787 38 H 10.029714 10.623283 12.008919 12.824321 12.346048 39 H 8.121706 8.175737 9.467929 10.592335 10.558348 40 H 5.868458 6.119171 7.467280 8.466218 8.293089 41 H 2.144730 1.082704 2.149708 3.405266 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928624 4.004479 45 H 3.453037 4.474036 5.692960 6.109527 5.407956 46 H 3.322211 3.670067 4.771207 5.480181 5.254123 47 H 4.008766 4.737807 5.665790 5.992549 5.434386 48 H 2.662392 3.192078 3.949807 4.272451 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490671 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822236 4.808067 0.000000 35 H 2.807474 7.106731 4.793401 3.518987 0.000000 36 H 7.816812 8.631830 8.543860 5.258361 5.204848 37 H 9.100182 8.215361 9.227719 5.649260 6.812178 38 H 10.996806 8.904230 10.812706 7.019761 8.936638 39 H 9.407904 7.081211 9.301172 4.984537 8.066286 40 H 7.091788 6.215271 7.405716 2.731327 5.606511 41 H 3.368342 5.172687 3.973063 3.164632 4.516600 42 H 3.389503 7.965427 4.643315 6.927122 6.047156 43 H 2.133472 8.032127 4.069592 6.551268 4.550153 44 H 2.775166 5.156291 2.734510 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518247 3.038809 46 H 4.258873 7.272828 6.122210 2.676366 3.059560 47 H 4.440081 8.507062 6.783143 3.933828 2.523646 48 H 3.086975 7.800566 5.644996 3.769889 2.476793 36 37 38 39 40 36 H 0.000000 37 H 2.313637 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218188 8.812498 10.093446 7.335955 5.439483 42 H 11.075725 12.220310 13.896830 11.572391 9.489732 43 H 9.680615 11.114272 13.085601 11.515854 9.207507 44 H 6.009827 7.058663 8.999950 8.225982 6.039470 45 H 4.786953 5.462733 7.270669 6.585714 4.512076 46 H 5.816202 6.879733 8.452526 6.364839 4.026445 47 H 5.399148 6.987031 8.883118 7.543828 5.152043 48 H 6.713362 8.115236 9.923417 8.071545 5.684162 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925578 4.483949 0.000000 45 H 4.548287 7.165858 6.054862 1.776249 0.000000 46 H 3.505810 6.443049 6.090447 4.754889 4.373843 47 H 4.904111 6.914500 6.016787 4.936839 4.823156 48 H 3.546364 5.176248 4.590449 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774424 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340541 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086827815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712673956 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.000001 -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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000852 -0.000000557 2 9 -0.000000067 -0.000000329 -0.000000283 3 9 0.000000766 0.000000850 0.000000405 4 8 0.000000210 0.000000273 0.000000200 5 7 -0.000000620 0.000000237 0.000000241 6 7 -0.000000463 0.000000371 0.000000565 7 7 -0.000000685 0.000000504 0.000000759 8 7 0.000000133 -0.000000230 -0.000000349 9 7 -0.000000202 0.000000269 0.000000351 10 6 -0.000000780 0.000000667 0.000000664 11 6 -0.000000515 0.000000428 0.000000497 12 6 -0.000000335 -0.000000178 0.000000088 13 6 0.000000120 -0.000000076 -0.000000127 14 6 0.000000159 -0.000000326 -0.000000308 15 6 0.000000779 -0.000000200 -0.000000431 16 6 0.000000100 -0.000000462 -0.000000358 17 6 -0.000000224 -0.000000709 -0.000000556 18 6 -0.000000116 -0.000000444 -0.000000222 19 6 -0.000000205 0.000000222 0.000000164 20 6 -0.000000070 -0.000000280 -0.000000191 21 6 -0.000000395 -0.000000387 -0.000000257 22 6 -0.000000396 -0.000000260 -0.000000057 23 6 -0.000000090 -0.000000019 0.000000129 24 6 0.000000076 0.000000164 0.000000081 25 6 0.000000047 0.000000022 -0.000000070 26 6 0.000000307 0.000000154 -0.000000064 27 6 0.000000373 0.000000475 0.000000263 28 6 0.000000538 0.000000518 0.000000350 29 6 0.000000511 0.000000346 0.000000131 30 6 0.000000249 0.000000071 0.000000019 31 6 0.000000238 -0.000000061 -0.000000042 32 1 -0.000000858 0.000000757 0.000000869 33 1 -0.000000552 0.000000311 0.000000367 34 1 0.000000173 0.000000135 0.000000059 35 1 0.000000120 -0.000000490 -0.000000413 36 1 -0.000000284 -0.000000961 -0.000000653 37 1 -0.000000486 -0.000000680 -0.000000380 38 1 -0.000000545 -0.000000403 -0.000000153 39 1 0.000000224 0.000000414 0.000000265 40 1 0.000000254 0.000000151 0.000000063 41 1 0.000000471 0.000000601 0.000000281 42 1 0.000000586 0.000000505 0.000000139 43 1 0.000000175 -0.000000044 -0.000000168 44 1 -0.000000461 -0.000000218 -0.000000054 45 1 -0.000000474 -0.000000188 -0.000000004 46 1 0.000000734 -0.000000032 -0.000000306 47 1 0.000000769 -0.000000437 -0.000000588 48 1 0.000000801 -0.000000183 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000961 RMS 0.000000408 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 0.000000028 Search for a local minimum. Step number 281 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 184 185 186 187 188 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 211 212 214 215 216 217 218 220 222 224 225 226 229 231 234 236 238 240 242 243 244 246 247 249 251 252 253 254 256 257 259 260 261 262 263 264 266 268 270 272 273 274 275 276 277 279 280 281 DE= 8.64D-12 DEPred=-7.57D-12 R=-1.14D+00 Trust test=-1.14D+00 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00220 0.00255 0.00352 0.00468 0.00618 Eigenvalues --- 0.00768 0.00789 0.00967 0.01328 0.01372 Eigenvalues --- 0.01617 0.01709 0.01822 0.01859 0.01952 Eigenvalues --- 0.01996 0.02045 0.02055 0.02132 0.02144 Eigenvalues --- 0.02169 0.02177 0.02197 0.02200 0.02305 Eigenvalues --- 0.02354 0.02358 0.02421 0.02664 0.02714 Eigenvalues --- 0.02903 0.03378 0.03443 0.04013 0.04338 Eigenvalues --- 0.04702 0.04848 0.04915 0.05199 0.05456 Eigenvalues --- 0.05530 0.05625 0.05800 0.06061 0.06578 Eigenvalues --- 0.07125 0.07880 0.08112 0.09016 0.10671 Eigenvalues --- 0.11287 0.11983 0.13033 0.13296 0.13767 Eigenvalues --- 0.13836 0.14025 0.14425 0.14692 0.15057 Eigenvalues --- 0.15239 0.15521 0.15690 0.16041 0.16297 Eigenvalues --- 0.17262 0.17623 0.17943 0.18295 0.19109 Eigenvalues --- 0.19299 0.20164 0.20724 0.21367 0.21538 Eigenvalues --- 0.21692 0.22211 0.22407 0.22874 0.23037 Eigenvalues --- 0.23082 0.24451 0.25007 0.25578 0.26569 Eigenvalues --- 0.27008 0.27504 0.27865 0.28739 0.30030 Eigenvalues --- 0.30318 0.31709 0.31981 0.32721 0.33090 Eigenvalues --- 0.33384 0.34135 0.34287 0.34833 0.34977 Eigenvalues --- 0.35085 0.35310 0.35550 0.35682 0.35804 Eigenvalues --- 0.35862 0.36273 0.36485 0.36894 0.37838 Eigenvalues --- 0.37945 0.38072 0.38748 0.39878 0.41594 Eigenvalues --- 0.42300 0.42447 0.43442 0.43789 0.44678 Eigenvalues --- 0.45171 0.46107 0.46405 0.47007 0.47444 Eigenvalues --- 0.47917 0.48232 0.50014 0.50824 0.51499 Eigenvalues --- 0.52350 0.54432 0.55041 0.56499 0.57172 Eigenvalues --- 0.60403 0.67779 1.20534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 281 280 279 278 277 276 275 274 273 272 RFO step: Lambda=-6.46014079D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20299783D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28327 0.00000 0.00000 0.00000 0.00000 3.28328 R2 3.24201 -0.00000 0.00000 -0.00000 -0.00000 3.24201 R3 2.56032 0.00000 0.00000 0.00000 0.00000 2.56032 R4 2.52870 0.00000 0.00000 -0.00000 -0.00000 2.52870 R5 2.64240 0.00000 0.00000 -0.00000 -0.00000 2.64240 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 0.00000 0.00000 0.00000 0.00000 2.54706 R8 2.54724 0.00000 0.00000 0.00000 0.00000 2.54724 R9 2.71968 0.00000 0.00000 0.00000 0.00000 2.71968 R10 2.49545 -0.00000 0.00000 -0.00000 -0.00000 2.49545 R11 2.56541 -0.00000 0.00000 -0.00000 -0.00000 2.56541 R12 2.48961 -0.00000 0.00000 -0.00000 -0.00000 2.48961 R13 2.46128 -0.00000 0.00000 -0.00000 -0.00000 2.46128 R14 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R15 2.19526 0.00000 0.00000 0.00000 0.00000 2.19526 R16 2.04341 -0.00000 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R35 2.61628 0.00000 0.00000 0.00000 0.00000 2.61628 R36 2.05125 -0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 0.00000 0.00000 0.00000 0.00000 2.64784 R38 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R39 2.64595 0.00000 0.00000 0.00000 0.00000 2.64595 R40 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00000 -0.00000 2.63422 R44 2.63652 0.00000 0.00000 -0.00000 -0.00000 2.63652 R45 2.61992 -0.00000 0.00000 -0.00000 -0.00000 2.61992 R46 2.04601 -0.00000 0.00000 -0.00000 -0.00000 2.04601 R47 2.62000 0.00000 0.00000 -0.00000 -0.00000 2.62000 R48 2.62816 0.00000 0.00000 0.00000 0.00000 2.62816 R49 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R50 2.61622 0.00000 0.00000 0.00000 0.00000 2.61622 R51 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.01954 D103 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D104 3.12784 -0.00000 0.00000 -0.00000 -0.00000 3.12784 D105 -0.02519 -0.00000 0.00000 0.00000 0.00000 -0.02519 D106 3.10742 0.00000 0.00000 0.00000 0.00000 3.10742 D107 -3.13269 -0.00000 0.00000 -0.00000 -0.00000 -3.13269 D108 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D109 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D111 0.01284 -0.00000 0.00000 0.00000 0.00000 0.01284 D112 -3.12708 -0.00000 0.00000 -0.00000 -0.00000 -3.12708 D113 -3.14100 0.00000 0.00000 -0.00000 -0.00000 -3.14100 D114 -0.00159 -0.00000 0.00000 -0.00000 -0.00000 -0.00160 D115 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D116 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D117 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D118 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D119 -3.13982 -0.00000 0.00000 0.00000 0.00000 -3.13982 D120 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D122 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00103 D123 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D124 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.283828D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989591 7.932649 6.655188 2 9 0 -2.048454 10.786327 2.831786 3 9 0 2.369583 9.510060 -0.033306 4 8 0 1.063259 8.401863 4.432470 5 7 0 1.116162 11.122830 5.115052 6 7 0 2.082066 10.826787 6.007281 7 7 0 2.796601 12.409255 4.554802 8 7 0 -0.504009 7.371631 6.474173 9 7 0 3.790339 4.335411 11.992563 10 6 0 3.063915 11.625413 5.630484 11 6 0 1.562600 12.059144 4.254262 12 6 0 -0.124543 10.393504 5.118206 13 6 0 -0.076255 9.167878 4.167953 14 6 0 -1.366547 8.305738 4.350766 15 6 0 -1.345551 7.084256 3.427063 16 6 0 -1.491309 7.859257 5.778578 17 6 0 -2.204456 7.262017 8.025256 18 6 0 -0.879871 7.033825 7.754589 19 6 0 3.001857 4.798006 11.275760 20 6 0 0.115776 6.469314 8.673838 21 6 0 -0.119569 6.404958 10.053562 22 6 0 0.820876 5.856416 10.908800 23 6 0 2.028330 5.364753 10.395356 24 6 0 2.278111 5.434450 9.019405 25 6 0 1.328997 5.981837 8.171421 26 6 0 0.036605 9.654008 2.730894 27 6 0 1.163760 9.344265 1.971467 28 6 0 1.277955 9.821954 0.674978 29 6 0 0.301310 10.612546 0.089009 30 6 0 -0.827806 10.929825 0.836439 31 6 0 -0.939403 10.449648 2.130139 32 1 0 4.007950 11.647161 6.157356 33 1 0 0.960232 12.445483 3.443399 34 1 0 0.944307 8.018627 5.319621 35 1 0 -2.230678 8.930543 4.106713 36 1 0 -2.751817 7.052551 8.932891 37 1 0 -1.038890 6.806131 10.468495 38 1 0 0.634305 5.812737 11.976570 39 1 0 3.215040 5.056894 8.623788 40 1 0 1.516980 6.032245 7.104695 41 1 0 1.949469 8.739794 2.406811 42 1 0 0.429794 10.968732 -0.926752 43 1 0 -1.624429 11.544377 0.431902 44 1 0 -0.941868 11.060915 4.837147 45 1 0 -0.279911 10.058414 6.145530 46 1 0 -0.449795 6.490515 3.621301 47 1 0 -2.227590 6.459940 3.592029 48 1 0 -1.333198 7.398125 2.380233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862882 0.000000 3 F 8.714637 5.418178 0.000000 4 O 4.646098 4.234456 4.783068 0.000000 5 N 5.422774 3.916801 5.538743 2.805775 0.000000 6 N 5.875161 5.210240 6.189113 3.065656 1.347844 7 N 7.611284 5.392331 5.444117 4.367909 2.189211 8 N 2.554530 5.226130 7.428168 2.772410 4.306235 9 N 9.348537 12.634304 13.168790 9.007108 10.025988 10 C 7.164597 5.888386 6.085665 3.978584 2.076536 11 C 6.596578 4.084509 5.052949 3.695512 1.347943 12 C 4.077575 3.013877 5.791304 2.418210 1.439193 13 C 4.024879 2.879980 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884653 2.433079 3.831969 15 C 3.720675 3.814939 5.626801 2.923918 5.021894 16 C 1.737434 4.190673 7.170051 2.938069 4.229667 17 C 1.715597 6.278314 9.534985 4.988519 5.865294 18 C 2.543125 6.299273 8.794429 4.084575 5.260348 19 C 8.189818 11.518087 12.267770 7.973491 9.028487 20 C 3.982412 7.579582 9.494216 4.756225 5.943143 21 C 4.703171 8.664355 10.843544 6.081397 6.940766 22 C 6.076481 9.888136 11.639471 6.962823 7.835166 23 C 6.764797 10.159785 11.227511 6.761021 7.865692 24 C 6.291201 9.254641 9.928269 5.596550 6.996554 25 C 4.975423 7.937380 8.991591 4.461714 5.984689 26 C 5.246048 2.374825 3.619987 2.348882 3.001182 27 C 6.417182 3.624639 2.345338 2.637188 3.612157 28 C 7.585797 4.080052 1.338132 4.022623 4.629547 29 C 7.818349 3.615856 2.346953 4.932884 5.117175 30 C 6.893055 2.343497 3.604925 4.785202 4.703487 31 C 5.569077 1.354863 4.063583 3.674889 3.686221 32 H 7.937948 6.962792 6.750981 4.709394 3.118294 33 H 6.803114 3.489851 4.763450 4.164101 2.137322 34 H 4.155320 4.775574 5.736690 0.973682 3.115679 35 H 2.840152 2.258888 6.215946 3.351961 4.126040 36 H 2.453374 7.187440 10.614178 6.052209 6.790017 37 H 4.428949 8.670669 11.367353 6.587790 7.206767 38 H 6.778182 10.749924 12.685365 7.987553 8.689632 39 H 7.116375 9.699384 9.771937 5.778073 7.315197 40 H 4.911494 7.319246 7.985811 3.600241 5.480272 41 H 6.564640 4.511350 2.593063 2.236708 3.702408 42 H 8.854140 4.505729 2.586262 5.975898 6.082618 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157462 2.306817 6.090334 3.354826 2.077632 45 H 3.481522 3.826029 6.745259 2.735478 2.035653 46 H 4.211269 4.651134 5.515676 2.569160 5.112911 47 H 3.483168 4.396326 6.601536 3.912428 5.936566 48 H 4.615690 3.492191 4.898573 3.310918 5.229916 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340953 6.321050 0.000000 9 N 8.993317 11.022466 7.623168 0.000000 10 C 1.320533 1.357555 5.615742 9.702982 0.000000 11 C 2.204910 1.317445 5.583159 11.157965 2.082320 12 C 2.418122 3.593573 3.333820 9.964114 3.456341 13 C 3.285339 4.348503 2.954340 9.976362 4.247251 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693208 6.839944 3.174217 10.358633 6.702280 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929087 7.971743 2.304212 7.761579 7.247751 18 C 5.119835 7.256054 1.376535 6.859498 6.414667 19 C 8.059100 10.156009 6.478417 1.161681 8.859260 20 C 5.473974 7.709486 2.456998 5.391649 6.673746 21 C 6.385308 8.648236 3.727504 4.830126 7.546611 22 C 7.093664 9.338976 4.870023 3.507948 8.134689 23 C 7.006561 9.182991 5.080943 2.591387 7.935509 24 C 6.179694 8.297555 4.239230 3.512034 7.101429 25 C 5.359492 7.519674 2.858687 4.834257 6.427772 26 C 4.036587 4.305300 4.417425 11.320623 4.632350 27 C 4.396470 4.328273 5.191059 11.506950 4.711966 28 C 5.485411 4.904431 6.542945 12.825831 5.567688 29 C 6.184087 5.421988 7.205719 13.902170 6.274219 30 C 5.934271 5.399191 6.674550 13.757639 6.213871 31 C 4.929882 4.865879 5.341758 12.530832 5.446227 32 H 2.098706 2.148565 6.224011 9.357280 1.081327 33 H 3.232983 2.146807 6.088807 12.119033 3.143459 34 H 3.106949 4.826340 1.961941 8.135977 4.195030 35 H 5.080124 6.129907 3.319105 10.934099 6.133263 36 H 6.794886 8.868308 3.346603 7.716491 8.101834 37 H 6.768195 9.004318 4.069459 5.634597 7.966482 38 H 7.929005 10.162294 5.831148 3.484723 8.942204 39 H 6.435946 8.413617 4.879568 3.492871 7.219983 40 H 4.950885 6.986103 2.505176 5.651430 5.987473 41 H 4.163713 4.335486 4.943163 10.708596 4.467756 42 H 7.129584 6.142012 8.281595 14.906472 7.096983 43 H 6.733341 6.106703 7.428067 14.660756 7.000885 44 H 3.250878 3.984206 4.059851 10.900741 4.122419 45 H 2.487658 4.185904 2.716069 9.138243 3.728529 46 H 5.559359 6.814836 2.986333 9.628148 6.538360 47 H 6.593627 7.846259 3.479750 10.549789 7.670556 48 H 6.047745 6.848023 4.177152 11.314934 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324562 1.551602 0.000000 14 C 4.762066 2.547607 1.562549 0.000000 15 C 5.821608 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954073 2.511769 1.501186 2.480221 17 C 7.171020 4.752177 4.800034 3.910668 4.681100 18 C 6.593314 4.336874 4.250169 3.666145 4.352801 19 C 10.202795 8.888163 8.893339 8.907450 9.258992 20 C 7.271324 5.300900 5.255675 4.925311 5.481084 21 C 8.272327 6.345571 6.502000 6.139202 6.773106 22 C 9.127260 7.416870 7.563706 7.334290 7.885264 23 C 9.096418 7.600757 7.594313 7.530713 7.930754 24 C 8.191772 6.751616 6.558819 6.582098 6.864916 25 C 7.234112 5.558571 5.305973 5.221482 5.556749 26 C 3.230169 2.504412 1.521249 2.531927 2.999772 27 C 3.569425 3.558453 2.528498 3.625197 3.677369 28 C 4.230522 4.694245 3.802969 4.775323 4.685269 29 C 4.586157 5.051946 4.343663 5.125006 5.128703 30 C 4.320985 4.372155 3.842951 4.418888 4.665597 31 C 3.655461 3.097691 2.557468 3.116085 3.629439 32 H 3.125897 4.441733 5.175451 6.581344 7.545500 33 H 1.081481 2.862225 3.513115 4.834739 5.836065 34 H 4.224104 2.612097 1.920590 2.522134 3.114205 35 H 4.919235 2.756660 2.168321 1.093923 2.157348 36 H 8.097515 5.711073 5.859853 4.948265 5.682669 37 H 8.542750 6.506217 6.797156 6.307359 7.053591 38 H 9.975639 8.282296 8.528561 8.268696 8.867392 39 H 8.417531 7.205646 6.898353 7.057240 7.205215 40 H 6.667125 5.065699 4.582035 4.589947 4.777633 41 H 3.818485 3.793144 2.718168 3.868246 3.826079 42 H 5.414347 6.097515 5.427263 6.178234 6.098911 43 H 5.003256 5.053277 4.690700 5.090460 5.379725 44 H 2.758365 1.091995 2.186480 2.829827 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954830 4.192831 2.758013 2.160460 1.092078 47 H 6.793760 4.714334 3.506117 2.173487 1.093150 48 H 5.798511 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719337 3.032380 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761052 2.481839 3.719790 1.400701 26 C 3.852796 6.226897 5.739581 10.265876 6.742932 27 C 4.873268 7.233878 6.554316 10.517459 7.367862 28 C 6.129252 8.526842 7.908904 11.857001 8.750578 29 C 6.570030 8.971562 8.541870 12.893612 9.534154 30 C 5.856053 8.187006 7.939919 12.698226 9.067046 31 C 4.508418 6.820099 6.580716 11.450632 7.731524 32 H 6.688314 7.830231 6.908315 8.609368 6.949230 33 H 5.700578 7.607692 7.159495 11.135440 7.986563 34 H 2.483600 4.219908 3.197894 7.076829 3.786503 35 H 2.118834 4.259067 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608840 2.937748 37 H 4.827947 2.745139 2.728079 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762350 6.913258 42 H 7.636814 10.040790 9.621039 13.913830 10.607295 43 H 6.494981 8.736937 8.632565 13.583273 9.834332 44 H 3.382129 5.117596 4.973204 9.809829 6.076316 45 H 2.537407 3.880346 3.478097 8.047432 4.408010 46 H 2.758995 4.803007 4.190969 8.565584 5.084138 47 H 2.698369 4.505260 4.412776 9.441867 5.596091 48 H 3.433132 5.713484 5.405730 10.231507 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050687 9.006034 7.897746 6.689877 27 C 8.695213 9.599926 9.356597 8.136453 7.054974 28 C 10.079026 10.984786 10.719862 9.480504 8.422930 29 C 10.824660 11.830410 11.693704 10.510585 9.371499 30 C 10.292297 11.397810 11.423678 10.334737 9.106939 31 C 8.933772 10.062865 10.147778 9.108600 7.848826 32 H 7.726417 8.140417 7.832509 7.055597 6.582488 33 H 9.019322 9.958285 9.980344 9.054459 8.016789 34 H 5.113312 5.994107 5.829343 4.705890 3.525516 35 H 6.797087 8.064158 8.390533 7.529037 6.155324 36 H 2.933259 4.254303 5.276104 5.284497 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404413 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048282 8.672599 7.399980 6.420439 42 H 11.903661 12.898412 12.733814 11.531288 10.414146 43 H 11.011566 12.169544 12.280098 11.238605 9.978213 44 H 7.040249 8.188959 8.494824 7.714704 6.486235 45 H 5.352212 6.446493 6.739396 6.015287 4.828178 46 H 6.441301 7.424577 7.300429 6.139729 4.911868 47 H 6.796925 7.949373 8.099231 7.128070 5.817965 48 H 7.831939 8.930474 8.926179 7.808725 6.529243 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390763 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611139 5.560073 6.390674 7.185711 7.225736 33 H 3.025406 3.438831 3.827271 3.878888 3.505787 34 H 3.193729 3.607716 4.993597 5.873769 5.631552 35 H 2.748973 4.031457 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596967 10.010465 9.180828 37 H 8.314900 9.137465 10.505994 11.136367 10.479785 38 H 10.029712 10.623281 12.008916 12.824319 12.346046 39 H 8.121706 8.175737 9.467929 10.592334 10.558348 40 H 5.868459 6.119172 7.467280 8.466219 8.293089 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906593 3.402539 2.144765 1.084042 2.166083 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877118 4.928625 4.004480 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670068 4.771207 5.480181 5.254124 47 H 4.008766 4.737806 5.665789 5.992548 5.434385 48 H 2.662392 3.192076 3.949805 4.272450 3.887367 31 32 33 34 35 31 C 0.000000 32 H 6.490672 0.000000 33 H 3.052315 4.158300 0.000000 34 H 4.430691 4.822237 4.808068 0.000000 35 H 2.807474 7.106731 4.793401 3.518987 0.000000 36 H 7.816812 8.631830 8.543861 5.258361 5.204848 37 H 9.100181 8.215356 9.227716 5.649258 6.812177 38 H 10.996804 8.904226 10.812703 7.019759 8.936638 39 H 9.407905 7.081216 9.301174 4.984537 8.066286 40 H 7.091789 6.215277 7.405719 2.731328 5.606511 41 H 3.368342 5.172689 3.973063 3.164632 4.516600 42 H 3.389503 7.965429 4.643316 6.927122 6.047156 43 H 2.133472 8.032128 4.069592 6.551268 4.550153 44 H 2.775166 5.156291 2.734511 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518247 3.038810 46 H 4.258874 7.272830 6.122211 2.676367 3.059560 47 H 4.440081 8.507063 6.783143 3.933829 2.523646 48 H 3.086974 7.800566 5.644995 3.769888 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313638 0.000000 38 H 4.718785 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812496 10.093444 7.335955 5.439483 42 H 11.075726 12.220308 13.896828 11.572391 9.489732 43 H 9.680616 11.114271 13.085600 11.515854 9.207508 44 H 6.009827 7.058660 8.999947 8.225984 6.039472 45 H 4.786953 5.462730 7.270667 6.585716 4.512078 46 H 5.816200 6.879732 8.452525 6.364838 4.026443 47 H 5.399149 6.987033 8.883121 7.543829 5.152043 48 H 6.713362 8.115236 9.923417 8.071543 5.684160 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925579 4.483950 0.000000 45 H 4.548286 7.165859 6.054862 1.776249 0.000000 46 H 3.505811 6.443050 6.090448 4.754890 4.373843 47 H 4.904111 6.914498 6.016786 4.936838 4.823156 48 H 3.546362 5.176246 4.590448 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5086575312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4712421466 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.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. SCF Done: E(RPBE1PBE) = -1793.76755053 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000844 -0.000000656 2 9 0.000000008 -0.000000353 -0.000000271 3 9 0.000000810 0.000000858 0.000000397 4 8 0.000000220 0.000000220 0.000000112 5 7 -0.000000484 0.000000169 0.000000351 6 7 -0.000000641 0.000000324 0.000000419 7 7 -0.000000702 0.000000676 0.000000729 8 7 0.000000125 -0.000000298 -0.000000232 9 7 -0.000000181 0.000000290 0.000000327 10 6 -0.000000704 0.000000572 0.000000673 11 6 -0.000000598 0.000000388 0.000000506 12 6 -0.000000416 -0.000000058 0.000000060 13 6 0.000000068 0.000000019 -0.000000014 14 6 0.000000265 -0.000000280 -0.000000306 15 6 0.000000707 -0.000000229 -0.000000403 16 6 0.000000008 -0.000000407 -0.000000380 17 6 -0.000000249 -0.000000721 -0.000000546 18 6 -0.000000077 -0.000000434 -0.000000288 19 6 -0.000000274 0.000000204 0.000000142 20 6 -0.000000089 -0.000000282 -0.000000200 21 6 -0.000000349 -0.000000482 -0.000000158 22 6 -0.000000320 -0.000000349 -0.000000140 23 6 -0.000000187 0.000000034 0.000000080 24 6 0.000000079 0.000000226 0.000000200 25 6 0.000000189 0.000000044 0.000000004 26 6 0.000000186 0.000000136 0.000000022 27 6 0.000000447 0.000000441 0.000000224 28 6 0.000000525 0.000000548 0.000000234 29 6 0.000000455 0.000000424 0.000000143 30 6 0.000000287 0.000000070 -0.000000001 31 6 0.000000089 -0.000000046 -0.000000114 32 1 -0.000000823 0.000000767 0.000000865 33 1 -0.000000516 0.000000287 0.000000397 34 1 0.000000144 0.000000141 0.000000067 35 1 0.000000140 -0.000000478 -0.000000427 36 1 -0.000000278 -0.000000941 -0.000000650 37 1 -0.000000518 -0.000000697 -0.000000378 38 1 -0.000000566 -0.000000428 -0.000000165 39 1 0.000000208 0.000000454 0.000000263 40 1 0.000000269 0.000000179 0.000000027 41 1 0.000000522 0.000000552 0.000000317 42 1 0.000000589 0.000000486 0.000000195 43 1 0.000000229 -0.000000088 -0.000000127 44 1 -0.000000435 -0.000000261 -0.000000039 45 1 -0.000000482 -0.000000189 0.000000017 46 1 0.000000783 -0.000000039 -0.000000295 47 1 0.000000797 -0.000000443 -0.000000584 48 1 0.000000781 -0.000000162 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000941 RMS 0.000000409 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 0.000000056 Search for a local minimum. Step number 282 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 199 200 201 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 220 222 223 224 225 226 227 229 230 231 233 234 235 236 238 240 241 242 243 244 246 247 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 272 273 274 275 276 277 278 279 280 281 282 Trust test= 0.00D+00 RLast= 7.98D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- -0.02130 0.00000 0.00001 0.00032 0.00101 Eigenvalues --- 0.00229 0.00389 0.00453 0.00719 0.00790 Eigenvalues --- 0.00906 0.00999 0.01337 0.01563 0.01633 Eigenvalues --- 0.01743 0.01848 0.01919 0.01990 0.02008 Eigenvalues --- 0.02062 0.02096 0.02145 0.02155 0.02182 Eigenvalues --- 0.02205 0.02269 0.02307 0.02376 0.02480 Eigenvalues --- 0.02658 0.02882 0.03028 0.03167 0.03756 Eigenvalues --- 0.04078 0.04260 0.04538 0.04730 0.04835 Eigenvalues --- 0.05038 0.05263 0.05340 0.05523 0.06030 Eigenvalues --- 0.06158 0.06354 0.06946 0.08052 0.08901 Eigenvalues --- 0.09054 0.10389 0.10861 0.11751 0.11917 Eigenvalues --- 0.12310 0.12505 0.13130 0.13560 0.13736 Eigenvalues --- 0.13924 0.14187 0.14623 0.15276 0.15418 Eigenvalues --- 0.15500 0.15646 0.16048 0.16405 0.16910 Eigenvalues --- 0.17387 0.18167 0.19020 0.19038 0.19617 Eigenvalues --- 0.20406 0.21219 0.21551 0.21882 0.22188 Eigenvalues --- 0.22767 0.23079 0.23672 0.23756 0.24558 Eigenvalues --- 0.24836 0.25389 0.25744 0.26779 0.27634 Eigenvalues --- 0.28467 0.29940 0.30286 0.30605 0.30745 Eigenvalues --- 0.31312 0.32491 0.33251 0.33359 0.34187 Eigenvalues --- 0.34607 0.34669 0.34847 0.34920 0.35178 Eigenvalues --- 0.35461 0.35694 0.35807 0.35952 0.36428 Eigenvalues --- 0.36924 0.37281 0.37851 0.38660 0.39360 Eigenvalues --- 0.40414 0.41094 0.41565 0.42419 0.43726 Eigenvalues --- 0.44375 0.45013 0.45414 0.45547 0.46189 Eigenvalues --- 0.46877 0.47608 0.48242 0.49220 0.50205 Eigenvalues --- 0.52008 0.53069 0.54042 0.54668 0.62013 Eigenvalues --- 0.65916 0.73890 1.16935 Eigenvalue 2 is 1.81D-07 Eigenvector: D66 D64 D68 D65 D63 1 0.27145 0.26565 0.25249 0.24089 0.23509 D67 D13 D108 D11 D60 1 0.22193 -0.22089 0.14289 -0.13952 0.13708 Eigenvalue 3 is 7.26D-06 Eigenvector: D67 D68 D73 D75 D63 1 -0.22133 -0.20777 0.20420 0.19958 -0.19651 D61 D60 D62 D65 D64 1 0.19645 0.19564 0.19469 -0.19273 -0.18294 Use linear search instead of GDIIS. RFO step: Lambda=-2.12992273D-02 EMin=-2.12992243D-02 I= 1 Eig= -2.13D-02 Dot1= 6.22D-09 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.22D-09. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= 4.90D-09. Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03206568 RMS(Int)= 0.00018142 Iteration 2 RMS(Cart)= 0.00041802 RMS(Int)= 0.00002301 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 -0.01045 -0.01045 3.27282 R2 3.24201 -0.00000 0.00000 -0.00890 -0.00889 3.23312 R3 2.56032 -0.00000 0.00000 -0.00883 -0.00883 2.55149 R4 2.52870 0.00000 0.00000 0.00385 0.00385 2.53256 R5 2.64240 0.00000 0.00000 0.00298 0.00298 2.64538 R6 1.83999 -0.00000 0.00000 -0.00189 -0.00189 1.83810 R7 2.54706 -0.00000 0.00000 -0.00370 -0.00370 2.54336 R8 2.54724 0.00000 0.00000 -0.00620 -0.00620 2.54105 R9 2.71968 0.00000 0.00000 -0.00321 -0.00321 2.71647 R10 2.49545 0.00000 0.00000 -0.00600 -0.00600 2.48944 R11 2.56541 -0.00000 0.00000 -0.00424 -0.00425 2.56116 R12 2.48961 0.00000 0.00000 0.01161 0.01161 2.50122 R13 2.46128 0.00000 0.00000 0.00383 0.00383 2.46511 R14 2.60128 0.00000 0.00000 0.01274 0.01274 2.61402 R15 2.19526 0.00000 0.00000 0.00034 0.00034 2.19560 R16 2.04341 -0.00000 0.00000 0.00040 0.00040 2.04382 R17 2.04370 -0.00000 0.00000 0.00578 0.00578 2.04948 R18 2.93210 -0.00000 0.00000 0.00538 0.00538 2.93748 R19 2.06357 -0.00000 0.00000 -0.00452 -0.00452 2.05905 R20 2.06302 0.00000 0.00000 -0.00458 -0.00458 2.05844 R21 2.95279 -0.00000 0.00000 0.01047 0.01047 2.96326 R22 2.87474 0.00000 0.00000 0.00880 0.00880 2.88354 R23 2.89423 0.00000 0.00000 -0.00601 -0.00601 2.88823 R24 2.83683 0.00000 0.00000 -0.00708 -0.00708 2.82975 R25 2.06721 0.00000 0.00000 -0.00320 -0.00320 2.06401 R26 2.06373 -0.00000 0.00000 -0.00198 -0.00198 2.06175 R27 2.06575 0.00000 0.00000 0.00237 0.00237 2.06812 R28 2.06536 0.00000 0.00000 -0.00121 -0.00121 2.06415 R29 2.59096 0.00000 0.00000 -0.00883 -0.00882 2.58214 R30 2.04168 -0.00000 0.00000 -0.00056 -0.00056 2.04112 R31 2.77411 0.00000 0.00000 -0.00983 -0.00983 2.76427 R32 2.70176 -0.00000 0.00000 0.00637 0.00637 2.70813 R33 2.64775 0.00000 0.00000 0.00820 0.00820 2.65595 R34 2.64694 0.00000 0.00000 -0.00627 -0.00627 2.64067 R35 2.61628 -0.00000 0.00000 0.00819 0.00819 2.62447 R36 2.05125 0.00000 0.00000 0.00350 0.00350 2.05475 R37 2.64784 -0.00000 0.00000 0.00814 0.00814 2.65599 R38 2.05002 -0.00000 0.00000 0.00372 0.00372 2.05375 R39 2.64595 -0.00000 0.00000 -0.00185 -0.00185 2.64409 R40 2.61816 -0.00000 0.00000 -0.00286 -0.00286 2.61530 R41 2.05007 -0.00000 0.00000 0.00073 0.00073 2.05080 R42 2.04910 0.00000 0.00000 -0.00195 -0.00195 2.04714 R43 2.63422 0.00000 0.00000 0.00241 0.00242 2.63663 R44 2.63652 0.00000 0.00000 0.00433 0.00434 2.64086 R45 2.61992 0.00000 0.00000 0.00836 0.00836 2.62828 R46 2.04601 0.00000 0.00000 0.00268 0.00268 2.04869 R47 2.62000 0.00000 0.00000 0.00386 0.00385 2.62386 R48 2.62816 -0.00000 0.00000 0.00066 0.00066 2.62882 R49 2.04854 0.00000 0.00000 0.00229 0.00229 2.05084 R50 2.61622 -0.00000 0.00000 -0.00093 -0.00093 2.61529 R51 2.04923 -0.00000 0.00000 0.00085 0.00085 2.05008 A1 1.56256 0.00000 0.00000 -0.00049 -0.00048 1.56208 A2 1.86337 0.00000 0.00000 -0.00922 -0.00922 1.85415 A3 1.91554 -0.00000 0.00000 0.00718 0.00715 1.92269 A4 2.10022 0.00000 0.00000 0.00685 0.00682 2.10704 A5 2.26390 0.00000 0.00000 -0.01284 -0.01288 2.25103 A6 1.78351 0.00000 0.00000 -0.00280 -0.00280 1.78071 A7 1.78416 -0.00000 0.00000 -0.00148 -0.00151 1.78266 A8 1.96240 -0.00000 0.00000 -0.00509 -0.00508 1.95731 A9 2.01405 0.00000 0.00000 0.00419 0.00418 2.01823 A10 2.12029 -0.00000 0.00000 0.00010 0.00010 2.12039 A11 2.14882 -0.00000 0.00000 -0.00432 -0.00432 2.14451 A12 1.92745 0.00000 0.00000 -0.00694 -0.00696 1.92049 A13 2.14417 -0.00000 0.00000 0.01263 0.01263 2.15680 A14 2.21157 -0.00000 0.00000 -0.00568 -0.00568 2.20589 A15 1.95209 -0.00000 0.00000 0.00233 0.00233 1.95442 A16 1.91235 0.00000 0.00000 -0.00242 -0.00243 1.90993 A17 1.85490 0.00000 0.00000 0.00042 0.00042 1.85532 A18 1.92671 0.00000 0.00000 -0.00639 -0.00640 1.92031 A19 1.91590 0.00000 0.00000 -0.00308 -0.00308 1.91282 A20 1.89999 -0.00000 0.00000 0.00970 0.00970 1.90970 A21 1.92009 -0.00000 0.00000 -0.01297 -0.01297 1.90712 A22 1.92681 -0.00000 0.00000 -0.00835 -0.00839 1.91842 A23 1.86848 0.00000 0.00000 0.01173 0.01173 1.88021 A24 1.91610 0.00000 0.00000 0.00553 0.00548 1.92158 A25 1.90543 0.00000 0.00000 -0.00359 -0.00360 1.90184 A26 1.92634 -0.00000 0.00000 0.00765 0.00765 1.93399 A27 1.93710 -0.00000 0.00000 -0.00308 -0.00308 1.93401 A28 1.92198 0.00000 0.00000 0.00190 0.00191 1.92389 A29 1.88710 0.00000 0.00000 -0.01482 -0.01480 1.87230 A30 1.91513 -0.00000 0.00000 0.00395 0.00393 1.91906 A31 1.90901 0.00000 0.00000 0.00663 0.00657 1.91557 A32 1.89275 -0.00000 0.00000 0.00542 0.00538 1.89813 A33 1.91514 0.00000 0.00000 0.00124 0.00123 1.91637 A34 1.93201 -0.00000 0.00000 0.00240 0.00240 1.93441 A35 1.92707 0.00000 0.00000 -0.00712 -0.00713 1.91994 A36 1.90126 0.00000 0.00000 0.00185 0.00184 1.90310 A37 1.89359 -0.00000 0.00000 -0.00170 -0.00171 1.89188 A38 1.89407 -0.00000 0.00000 0.00339 0.00339 1.89746 A39 1.98236 -0.00000 0.00000 0.00337 0.00335 1.98571 A40 2.14003 -0.00000 0.00000 0.00796 0.00794 2.14797 A41 2.16074 0.00000 0.00000 -0.01122 -0.01124 2.14950 A42 1.92787 0.00000 0.00000 0.00794 0.00795 1.93582 A43 2.11160 0.00000 0.00000 -0.00048 -0.00048 2.11111 A44 2.24339 -0.00000 0.00000 -0.00755 -0.00755 2.23584 A45 1.98950 -0.00000 0.00000 -0.00573 -0.00574 1.98376 A46 2.08478 0.00000 0.00000 -0.01291 -0.01293 2.07184 A47 2.20883 -0.00000 0.00000 0.01877 0.01875 2.22758 A48 2.11808 -0.00000 0.00000 -0.00734 -0.00734 2.11074 A49 2.09056 0.00000 0.00000 0.00374 0.00374 2.09430 A50 2.07454 -0.00000 0.00000 0.00360 0.00359 2.07813 A51 2.10877 -0.00000 0.00000 -0.00396 -0.00396 2.10481 A52 2.09636 -0.00000 0.00000 0.00023 0.00023 2.09659 A53 2.07784 0.00000 0.00000 0.00376 0.00376 2.08160 A54 2.09212 0.00000 0.00000 -0.00225 -0.00225 2.08987 A55 2.10267 -0.00000 0.00000 -0.00220 -0.00220 2.10048 A56 2.08835 0.00000 0.00000 0.00444 0.00444 2.09278 A57 2.09466 0.00000 0.00000 -0.00770 -0.00770 2.08696 A58 2.09832 -0.00000 0.00000 0.00902 0.00902 2.10734 A59 2.09020 0.00000 0.00000 -0.00133 -0.00134 2.08886 A60 2.09315 0.00000 0.00000 0.00471 0.00469 2.09785 A61 2.08876 -0.00000 0.00000 -0.00329 -0.00329 2.08547 A62 2.10127 -0.00000 0.00000 -0.00141 -0.00141 2.09986 A63 2.10752 -0.00000 0.00000 -0.00069 -0.00070 2.10682 A64 2.07927 -0.00000 0.00000 -0.00216 -0.00216 2.07711 A65 2.09638 0.00000 0.00000 0.00281 0.00281 2.09919 A66 2.09859 0.00000 0.00000 -0.00192 -0.00193 2.09666 A67 2.13779 -0.00000 0.00000 0.00288 0.00287 2.14066 A68 2.04630 -0.00000 0.00000 -0.00085 -0.00084 2.04546 A69 2.09382 -0.00000 0.00000 -0.00129 -0.00131 2.09251 A70 2.08494 0.00000 0.00000 0.00634 0.00631 2.09125 A71 2.10436 0.00000 0.00000 -0.00519 -0.00522 2.09914 A72 2.07358 0.00000 0.00000 0.00012 0.00012 2.07370 A73 2.07586 -0.00000 0.00000 0.00052 0.00051 2.07637 A74 2.13375 -0.00000 0.00000 -0.00063 -0.00063 2.13312 A75 2.06559 0.00000 0.00000 0.00031 0.00030 2.06589 A76 2.09427 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0.00000 -0.01079 -0.01078 -1.79490 D66 1.34558 0.00000 0.00000 0.00167 0.00165 1.34724 D67 0.30014 0.00000 0.00000 0.00282 0.00284 0.30297 D68 -2.85334 0.00000 0.00000 0.01527 0.01526 -2.83807 D69 -0.01351 -0.00000 0.00000 -0.00071 -0.00073 -0.01424 D70 -3.14139 -0.00000 0.00000 -0.01205 -0.01213 3.12967 D71 3.10044 0.00000 0.00000 -0.00409 -0.00407 3.09637 D72 -0.02744 0.00000 0.00000 -0.01543 -0.01547 -0.04291 D73 2.87459 0.00000 0.00000 0.00527 0.00528 2.87987 D74 -0.26742 0.00000 0.00000 0.01139 0.01137 -0.25604 D75 -0.28139 0.00000 0.00000 0.01724 0.01725 -0.26414 D76 2.85978 0.00000 0.00000 0.02335 0.02335 2.88313 D77 3.12869 -0.00000 0.00000 0.01113 0.01111 3.13980 D78 -0.03515 0.00000 0.00000 0.01257 0.01256 -0.02259 D79 -0.01249 -0.00000 0.00000 0.00507 0.00507 -0.00742 D80 3.10686 0.00000 0.00000 0.00651 0.00652 3.11338 D81 -3.13190 -0.00000 0.00000 -0.00503 -0.00506 -3.13696 D82 0.00364 0.00000 0.00000 -0.01127 -0.01128 -0.00764 D83 0.00929 -0.00000 0.00000 0.00093 0.00092 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0.01954 0.00000 0.00000 -0.01058 -0.01061 0.00892 D103 -0.00144 0.00000 0.00000 0.00590 0.00589 0.00445 D104 3.12784 0.00000 0.00000 -0.00701 -0.00705 3.12079 D105 -0.02519 0.00000 0.00000 -0.01375 -0.01379 -0.03898 D106 3.10742 -0.00000 0.00000 0.00281 0.00281 3.11023 D107 -3.13269 0.00000 0.00000 -0.01730 -0.01735 3.13315 D108 -0.00008 -0.00000 0.00000 -0.00075 -0.00075 -0.00083 D109 -3.14120 -0.00000 0.00000 -0.00324 -0.00322 3.13877 D110 0.00206 0.00000 0.00000 -0.00690 -0.00689 -0.00483 D111 0.01284 -0.00000 0.00000 0.00973 0.00970 0.02254 D112 -3.12708 0.00000 0.00000 0.00607 0.00603 -3.12106 D113 -3.14100 0.00000 0.00000 -0.00128 -0.00129 3.14090 D114 -0.00160 0.00000 0.00000 -0.00449 -0.00450 -0.00609 D115 -0.00107 -0.00000 0.00000 0.00239 0.00239 0.00132 D116 3.13833 -0.00000 0.00000 -0.00082 -0.00082 3.13751 D117 -0.00046 0.00000 0.00000 0.00281 0.00280 0.00234 D118 3.14120 0.00000 0.00000 -0.00199 -0.00200 3.13921 D119 -3.13982 0.00000 0.00000 0.00609 0.00608 -3.13374 D120 0.00184 -0.00000 0.00000 0.00129 0.00129 0.00313 D121 3.13380 -0.00000 0.00000 0.01267 0.01262 -3.13676 D122 0.00103 0.00000 0.00000 -0.00365 -0.00365 -0.00261 D123 -0.00786 -0.00000 0.00000 0.01735 0.01732 0.00946 D124 -3.14063 0.00000 0.00000 0.00102 0.00105 -3.13958 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.187098 0.000006 NO RMS Displacement 0.032125 0.000004 NO Predicted change in Energy=-1.663793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.007725 7.926488 6.652806 2 9 0 -2.032133 10.814714 2.832076 3 9 0 2.372148 9.496075 -0.033359 4 8 0 1.044114 8.368717 4.447651 5 7 0 1.125796 11.086805 5.131538 6 7 0 2.096774 10.786013 6.013662 7 7 0 2.796466 12.379776 4.568822 8 7 0 -0.526664 7.351020 6.463647 9 7 0 3.828808 4.434419 11.992270 10 6 0 3.070801 11.587428 5.633615 11 6 0 1.551962 12.034983 4.278624 12 6 0 -0.118044 10.366218 5.134402 13 6 0 -0.086217 9.146804 4.170904 14 6 0 -1.384354 8.285379 4.348910 15 6 0 -1.361191 7.070450 3.421890 16 6 0 -1.518968 7.839725 5.772147 17 6 0 -2.222052 7.257639 8.017542 18 6 0 -0.902981 7.018953 7.752670 19 6 0 3.042167 4.873214 11.258391 20 6 0 0.104529 6.468171 8.658936 21 6 0 -0.126365 6.405727 10.043903 22 6 0 0.834289 5.879427 10.897684 23 6 0 2.049736 5.407236 10.373166 24 6 0 2.281261 5.471966 8.994778 25 6 0 1.319811 6.000966 8.151507 26 6 0 0.037003 9.651444 2.736144 27 6 0 1.158212 9.324753 1.972681 28 6 0 1.284810 9.820913 0.679547 29 6 0 0.322142 10.638567 0.102832 30 6 0 -0.801859 10.967195 0.853707 31 6 0 -0.922573 10.475301 2.141648 32 1 0 4.019097 11.609914 6.153192 33 1 0 0.942802 12.438399 3.477123 34 1 0 0.906585 7.995360 5.335230 35 1 0 -2.234321 8.924206 4.099072 36 1 0 -2.767320 7.051030 8.926739 37 1 0 -1.055080 6.788507 10.460138 38 1 0 0.654972 5.840861 11.968891 39 1 0 3.221272 5.107396 8.593278 40 1 0 1.496005 6.047759 7.083654 41 1 0 1.938380 8.704166 2.398742 42 1 0 0.462439 11.007094 -0.908249 43 1 0 -1.583442 11.604042 0.453131 44 1 0 -0.927991 11.040106 4.856745 45 1 0 -0.268804 10.020547 6.156317 46 1 0 -0.473069 6.469346 3.622555 47 1 0 -2.251808 6.451652 3.568894 48 1 0 -1.328780 7.396142 2.379776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.887904 0.000000 3 F 8.724187 5.417307 0.000000 4 O 4.634186 4.249268 4.807708 0.000000 5 N 5.421057 3.915875 5.546168 2.803993 0.000000 6 N 5.885686 5.212599 6.189203 3.066562 1.345889 7 N 7.606800 5.364800 5.447554 4.378814 2.186221 8 N 2.553939 5.239458 7.430710 2.750871 4.296653 9 N 9.351075 12.608249 13.128517 8.952905 9.931271 10 C 7.168661 5.872447 6.080827 3.984227 2.070205 11 C 6.580822 4.053060 5.070696 3.705129 1.344664 12 C 4.075303 3.027473 5.802064 2.410860 1.437495 13 C 4.022961 2.891535 4.882763 1.399877 2.481008 14 C 2.841140 3.019592 5.897573 2.431903 3.842050 15 C 3.725949 3.849358 5.635620 2.919448 5.023854 16 C 1.731902 4.214014 7.182491 2.933175 4.236589 17 C 1.710891 6.291098 9.535946 4.964520 5.848044 18 C 2.542295 6.316251 8.802547 4.066472 5.247255 19 C 8.193600 11.491420 12.219795 7.911823 8.934177 20 C 3.979619 7.576942 9.479783 4.714851 5.900619 21 C 4.702604 8.664962 10.832545 6.044948 6.900125 22 C 6.080339 9.880661 11.616060 6.916901 7.774972 23 C 6.765029 10.137579 11.185629 6.700252 7.783690 24 C 6.283541 9.226550 9.884785 5.531552 6.912752 25 C 4.968029 7.918589 8.961876 4.404635 5.918075 26 C 5.252245 2.375652 3.625905 2.364089 2.997273 27 C 6.419794 3.624479 2.350997 2.655654 3.617217 28 C 7.595691 4.077147 1.340171 4.045418 4.631198 29 C 7.832340 3.608658 2.350821 4.954888 5.112208 30 C 6.909508 2.334688 3.609071 4.803762 4.693613 31 C 5.585236 1.350191 4.067520 3.690962 3.675486 32 H 7.949432 6.948348 6.741971 4.718554 3.112653 33 H 6.785939 3.450026 4.798311 4.185032 2.144151 34 H 4.130687 4.780230 5.763832 0.972680 3.105894 35 H 2.848711 2.284771 6.214786 3.343383 4.127130 36 H 2.448467 7.200745 10.614882 6.027069 6.771069 37 H 4.427596 8.680571 11.366191 6.561531 7.185093 38 H 6.784243 10.744354 12.663462 7.944214 8.630817 39 H 7.107257 9.662463 9.715986 5.706353 7.219972 40 H 4.898861 7.297091 7.956782 3.541125 5.416622 41 H 6.570068 4.517429 2.594299 2.260589 3.715567 42 H 8.871399 4.499992 2.587586 5.998753 6.076629 43 H 7.347718 2.546319 4.508535 5.773003 5.430930 44 H 4.152800 2.317157 6.098202 3.345575 2.072615 45 H 3.483285 3.845856 6.749947 2.715113 2.032729 46 H 4.210720 4.683776 5.533719 2.567147 5.114131 47 H 3.501008 4.430289 6.604976 3.912858 5.944300 48 H 4.621570 3.519363 4.891810 3.294334 5.217100 6 7 8 9 10 6 N 0.000000 7 N 2.262126 0.000000 8 N 4.345583 6.318381 0.000000 9 N 8.893056 10.922546 7.618554 0.000000 10 C 1.317357 1.355308 5.619418 9.600656 0.000000 11 C 2.206151 1.323589 5.570863 11.065845 2.084029 12 C 2.419658 3.587292 3.320434 9.889096 3.450985 13 C 3.293663 4.349748 2.945420 9.935177 4.250050 14 C 4.598133 5.855912 2.465922 10.021372 5.692310 15 C 5.699142 6.840359 3.166613 10.360316 6.703533 16 C 4.670390 6.378325 1.304481 8.881709 5.927094 17 C 5.925978 7.957103 2.301663 7.770581 7.241855 18 C 5.119904 7.249911 1.383280 6.858852 6.415005 19 C 7.960034 10.057792 6.470367 1.161862 8.758972 20 C 5.441533 7.676108 2.448902 5.396065 6.645158 21 C 6.353905 8.614449 3.724521 4.829656 7.518147 22 C 7.037196 9.282196 4.866052 3.500472 8.080450 23 C 6.923780 9.102984 5.069564 2.594796 7.854978 24 C 6.095916 8.220241 4.221601 3.529357 7.022796 25 C 5.298182 7.463603 2.842708 4.847741 6.372935 26 C 4.033860 4.291519 4.416327 11.281445 4.620313 27 C 4.398376 4.330934 5.186830 11.464711 4.709578 28 C 5.481194 4.894828 6.545045 12.785301 5.554559 29 C 6.173247 5.394363 7.210298 13.861706 6.248602 30 C 5.921152 5.361474 6.680111 13.718156 6.183017 31 C 4.919908 4.832127 5.347668 12.494104 5.420119 32 H 2.096093 2.144235 6.236866 9.253041 1.081542 33 H 3.239762 2.152049 6.079480 12.037460 3.146901 34 H 3.108789 4.835508 1.934606 8.095423 4.204261 35 H 5.088257 6.121311 3.313943 10.918896 6.131222 36 H 6.789369 8.851141 3.343255 7.730009 8.093653 37 H 6.759097 8.989122 4.070330 5.633961 7.959137 38 H 7.873886 10.104674 5.829628 3.471579 8.887912 39 H 6.337634 8.322513 4.859650 3.517832 7.125522 40 H 4.894575 6.936139 2.484772 5.669157 5.938899 41 H 4.174545 4.353811 4.942762 10.669593 4.478836 42 H 7.115671 6.109848 8.287946 14.864585 7.066563 43 H 6.718085 6.060055 7.438499 14.623531 6.964170 44 H 3.248419 3.968526 4.043829 10.824876 4.110161 45 H 2.490432 4.181146 2.699503 9.058344 3.725761 46 H 5.563732 6.820445 2.975235 9.628043 6.542029 47 H 6.608611 7.850323 3.487775 10.582834 7.679155 48 H 6.035791 6.829801 4.162142 11.303652 6.892797 11 12 13 14 15 11 C 0.000000 12 C 2.511185 0.000000 13 C 3.322170 1.554449 0.000000 14 C 4.763027 2.559381 1.568087 0.000000 15 C 5.819540 3.916657 2.549083 1.528383 0.000000 16 C 5.409382 2.958458 2.514997 1.497442 2.477980 17 C 7.144628 4.733140 4.788252 3.900879 4.679331 18 C 6.576951 4.321531 4.245456 3.663487 4.355257 19 C 10.110825 8.812676 8.847758 8.886950 9.253548 20 C 7.229909 5.259909 5.230094 4.908701 5.471538 21 C 8.230659 6.307833 6.481299 6.127690 6.768878 22 C 9.067407 7.365708 7.534762 7.321026 7.882015 23 C 9.017663 7.532291 7.550809 7.507885 7.919655 24 C 8.114627 6.679287 6.509927 6.552566 6.846874 25 C 7.173735 5.497797 5.264828 5.195267 5.540834 26 C 3.218012 2.507305 1.525903 2.547038 3.014420 27 C 3.580190 3.565103 2.532283 3.631998 3.678244 28 C 4.234009 4.702243 3.810999 4.790253 4.699661 29 C 4.571617 5.058126 4.352164 5.145756 5.155697 30 C 4.290769 4.376428 3.850943 4.443859 4.700324 31 C 3.622513 3.100926 2.565595 3.143407 3.663935 32 H 3.127530 4.438541 5.181697 6.595851 7.550777 33 H 1.084539 2.857604 3.517785 4.839757 5.841773 34 H 4.225101 2.590591 1.914976 2.511043 3.107915 35 H 4.903581 2.762234 2.160800 1.092229 2.158088 36 H 8.068516 5.691305 5.847952 4.938900 5.681632 37 H 8.516648 6.483943 6.786363 6.300489 7.050541 38 H 9.915238 8.233265 8.502189 8.258246 8.867244 39 H 8.330324 7.125311 6.842053 7.023249 7.183021 40 H 6.611972 5.005380 4.537799 4.558754 4.755836 41 H 3.844167 3.804620 2.726808 3.875448 3.821391 42 H 5.398821 6.104204 5.436865 6.201298 6.129674 43 H 4.964964 5.059041 4.701228 5.121548 5.423687 44 H 2.733893 1.089603 2.182557 2.838078 4.243188 45 H 3.301344 1.089279 2.176840 2.742624 4.168150 46 H 5.958816 4.194918 2.760276 2.157778 1.091032 47 H 6.793082 4.725208 3.509422 2.173351 1.094404 48 H 5.781275 4.227907 2.795875 2.161323 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.423830 0.000000 18 C 2.230600 1.366410 0.000000 19 C 7.726773 6.625751 5.697233 0.000000 20 C 3.584753 2.539216 1.462790 4.234474 0.000000 21 C 4.716312 3.037070 2.495782 3.723328 1.405470 22 C 5.970906 4.419944 3.769316 2.453018 2.427171 23 C 6.310470 5.217387 4.264173 1.433081 2.801428 24 C 5.516646 4.942008 3.751720 2.461996 2.417308 25 C 4.135343 3.760580 2.477130 3.727071 1.397382 26 C 3.862730 6.223086 5.742744 10.222093 6.724377 27 C 4.879400 7.227690 6.555418 10.468519 7.346858 28 C 6.141730 8.527287 7.916215 11.810164 8.735250 29 C 6.585160 8.974756 8.551172 12.848515 9.520844 30 C 5.872509 8.191355 7.949498 12.655852 9.054521 31 C 4.525757 6.824085 6.590166 11.411290 7.719266 32 H 6.710416 7.833903 6.918244 8.508853 6.931098 33 H 5.698706 7.581028 7.145460 11.053845 7.949686 34 H 2.469499 4.186574 3.173628 7.027969 3.744679 35 H 2.118256 4.258170 4.330269 9.772805 5.682842 36 H 3.483084 1.080112 2.203458 6.627942 2.942611 37 H 4.826750 2.747396 2.721512 4.592710 2.166018 38 H 6.864482 5.088976 4.646681 2.672050 3.413547 39 H 6.155833 5.880883 4.622784 2.681370 3.401486 40 H 3.744497 4.019938 2.673188 4.604194 2.143471 41 H 4.907176 7.139506 6.291090 9.715344 6.895847 42 H 7.654142 10.046624 9.632297 13.867466 10.595327 43 H 6.516607 8.747535 8.646926 13.544517 9.826579 44 H 3.380778 5.096302 4.955469 9.735183 6.035341 45 H 2.542928 3.861735 3.458336 7.967981 4.361405 46 H 2.755465 4.795442 4.188644 8.556315 5.069394 47 H 2.705202 4.521169 4.432284 9.468157 5.609022 48 H 3.426531 5.709774 5.402921 10.212744 6.507177 21 22 23 24 25 21 C 0.000000 22 C 1.388809 0.000000 23 C 2.416778 1.405487 0.000000 24 C 2.787335 2.425036 1.399195 0.000000 25 C 2.415868 2.791413 2.412690 1.383956 0.000000 26 C 7.997794 9.026323 8.965963 7.853358 6.655655 27 C 8.678449 9.572402 9.311815 8.087957 7.017946 28 C 10.067079 10.961231 10.678572 9.436595 8.391865 29 C 10.814019 11.808494 11.654663 10.468936 9.342583 30 C 10.282169 11.377339 11.387047 10.294669 9.078700 31 C 8.924182 10.043744 10.113248 9.069912 7.820893 32 H 7.707532 8.092693 7.756273 6.983487 6.537561 33 H 8.981027 9.904373 9.910497 8.987056 7.964455 34 H 5.075975 5.951747 5.778060 4.652907 3.475598 35 H 6.791704 8.056561 8.371767 7.501759 6.131837 36 H 2.939237 4.269528 5.291336 5.290202 4.290485 37 H 1.087328 2.141866 3.399317 3.874497 3.404424 38 H 2.152937 1.086797 2.163270 3.409728 3.878152 39 H 3.872550 3.406464 2.151836 1.085234 2.146900 40 H 3.394599 3.874665 3.396730 2.144892 1.083302 41 H 8.245877 9.023867 8.629807 7.353392 6.386252 42 H 11.894070 12.876773 12.694418 11.489809 10.386317 43 H 11.005838 12.153408 12.247754 11.202590 9.954312 44 H 7.001906 8.138254 8.427751 7.643743 6.426586 45 H 5.310418 6.391107 6.666339 5.937110 4.760411 46 H 6.431016 7.415167 7.284461 6.118978 4.893384 47 H 6.815083 7.972615 8.117401 7.137837 5.827515 48 H 7.820842 8.918186 8.903055 7.777731 6.501879 26 27 28 29 30 26 C 0.000000 27 C 1.395247 0.000000 28 C 2.411500 1.390826 0.000000 29 C 2.826668 2.433404 1.388484 0.000000 30 C 2.445089 2.791343 2.387149 1.391110 0.000000 31 C 1.397481 2.383690 2.727362 2.394315 1.383952 32 H 5.600794 5.557274 6.374766 7.156665 7.192999 33 H 3.022688 3.464757 3.846380 3.874333 3.477153 34 H 3.202192 3.624546 5.015085 5.891189 5.642218 35 H 2.746881 4.023836 4.988137 5.044251 4.093671 36 H 7.276664 8.302924 9.597301 10.013817 9.185490 37 H 8.309581 9.130616 10.503834 11.135237 10.478983 38 H 10.007299 10.597876 11.986942 12.803598 12.326758 39 H 8.068083 8.116318 9.412453 10.539757 10.508272 40 H 5.832330 6.080694 7.435985 8.437141 8.263974 41 H 2.150910 1.084121 2.151722 3.409595 3.875222 42 H 3.911571 3.407951 2.145790 1.085256 2.168993 43 H 3.413302 3.875675 3.384920 2.164740 1.084854 44 H 2.712295 3.951267 4.881793 4.931913 4.005689 45 H 3.453598 4.474742 5.696366 6.113580 5.412760 46 H 3.342401 3.679200 4.794208 5.513911 5.292000 47 H 4.021293 4.736121 5.675201 6.014072 5.464862 48 H 2.660592 3.173389 3.949828 4.292242 3.919050 31 32 33 34 35 31 C 0.000000 32 H 6.465287 0.000000 33 H 3.019416 4.160688 0.000000 34 H 4.437893 4.839606 4.816063 0.000000 35 H 2.821008 7.108985 4.778125 3.500876 0.000000 36 H 7.820881 8.633159 8.513933 5.223818 5.205694 37 H 9.099851 8.218456 9.201919 5.618657 6.812855 38 H 10.979134 8.855600 10.757345 6.979301 8.932474 39 H 9.359989 6.990943 9.225512 4.930821 8.033021 40 H 7.062300 6.178132 7.358898 2.682826 5.576470 41 H 3.374622 5.183498 4.012304 3.192173 4.511205 42 H 3.391597 7.929511 4.637981 6.946138 6.056748 43 H 2.135859 7.992445 4.027728 6.561837 4.571438 44 H 2.773227 5.145788 2.712646 3.586795 2.599538 45 H 4.092895 4.572985 3.806846 2.481352 3.049177 46 H 4.294510 7.280736 6.136403 2.676830 3.058662 47 H 4.471426 8.521180 6.786390 3.934263 2.528817 48 H 3.114953 7.784236 5.638139 3.753748 2.472036 36 37 38 39 40 36 H 0.000000 37 H 2.313439 0.000000 38 H 4.736167 2.469543 0.000000 39 H 6.304930 4.959686 4.303327 0.000000 40 H 4.751785 4.296206 4.961419 2.477860 0.000000 41 H 8.215304 8.810032 10.071415 7.277008 5.403757 42 H 11.081912 12.220457 13.876158 11.519402 9.462229 43 H 9.691931 11.117947 13.070481 11.469685 9.182544 44 H 5.988381 7.034932 8.951008 8.147092 5.979834 45 H 4.768212 5.439411 7.218667 6.500651 4.444947 46 H 5.808297 6.869727 8.445638 6.341227 4.004273 47 H 5.415857 7.002491 8.909679 7.550236 5.153909 48 H 6.712020 8.107798 9.914902 8.034235 5.650134 41 42 43 44 45 41 H 0.000000 42 H 4.291628 0.000000 43 H 4.959629 2.528899 0.000000 44 H 4.440099 5.930392 4.487701 0.000000 45 H 4.552350 7.170501 6.063173 1.778459 0.000000 46 H 3.508166 6.480318 6.135412 4.756262 4.367231 47 H 4.899056 6.940029 6.058202 4.946207 4.833640 48 H 3.519321 5.201784 4.635001 4.424306 4.719461 46 47 48 46 H 0.000000 47 H 1.779636 0.000000 48 H 1.770788 1.777088 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2332175 0.0741277 0.0660530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3494572539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3134.3119855441 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.016079 -0.010708 0.016089 Rot= 1.000000 0.000495 0.000061 -0.000452 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76683552 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002393423 0.000589459 -0.001196370 2 9 -0.002236695 0.000619813 0.003406042 3 9 -0.001644024 0.000540781 0.001200089 4 8 0.000222834 0.001719408 -0.004445576 5 7 -0.004554944 -0.000145691 -0.000782151 6 7 -0.001975155 -0.002512548 0.000508603 7 7 -0.005348848 0.000790898 -0.001848824 8 7 -0.004204775 -0.000357789 0.003290685 9 7 0.000111998 0.000415497 -0.000698314 10 6 0.004472758 0.001988291 0.000194134 11 6 0.007667763 0.002757483 -0.001083363 12 6 -0.000875681 -0.002227371 -0.001911128 13 6 0.001254721 -0.000080349 0.002054307 14 6 0.001834318 0.004578293 -0.002065522 15 6 -0.001056278 -0.000333654 -0.000842660 16 6 0.004830277 -0.000323305 0.000674574 17 6 -0.002475402 -0.001343552 0.004879434 18 6 0.004236592 0.002198573 -0.009159804 19 6 -0.002052230 0.000002298 -0.001180215 20 6 -0.002834243 0.000017228 0.007230905 21 6 0.003626955 -0.001786563 -0.000134453 22 6 -0.001220000 0.000907645 -0.002643136 23 6 -0.001974388 0.000990262 0.003286406 24 6 0.002908681 -0.000806087 0.000788974 25 6 -0.000001598 -0.000821179 -0.000628773 26 6 0.000309073 -0.002137798 0.000769805 27 6 0.000741012 0.002145419 -0.002492770 28 6 -0.000816348 -0.000841825 0.001622122 29 6 0.002140011 -0.000919824 0.000295769 30 6 0.001692312 0.000290350 -0.001192532 31 6 0.001721663 -0.002568198 -0.001299057 32 1 0.000010624 -0.000309991 -0.000023206 33 1 0.000824068 -0.001585910 0.001867757 34 1 0.000354464 -0.001268525 0.001047491 35 1 -0.002026948 -0.000162483 -0.000343336 36 1 -0.000449884 0.000249932 0.000262528 37 1 0.001389944 -0.000376973 -0.000312326 38 1 0.000609127 -0.000183871 -0.001356752 39 1 -0.000159107 0.000129728 -0.000024042 40 1 0.000524148 0.000001778 -0.000543963 41 1 -0.001145730 0.000197465 0.000109939 42 1 -0.000374176 -0.000277185 0.000748885 43 1 -0.000115555 -0.000430834 0.000526970 44 1 -0.001506529 0.001234065 0.000579487 45 1 -0.000923929 -0.000185243 0.001444277 46 1 0.000480294 -0.000389137 0.000339057 47 1 0.000699705 0.000490473 -0.000217187 48 1 -0.000297450 -0.000479256 -0.000702784 ------------------------------------------------------------------- Cartesian Forces: Max 0.009159804 RMS 0.002101551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571186 RMS 0.001208217 Search for a local minimum. Step number 283 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 184 185 186 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 228 229 231 234 236 238 240 241 242 243 244 246 247 249 251 252 253 254 256 257 258 259 260 261 262 263 264 265 266 267 268 270 272 273 274 275 276 277 278 279 280 282 283 255 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00001 0.00033 0.00121 0.00313 Eigenvalues --- 0.00444 0.00543 0.00595 0.00899 0.01007 Eigenvalues --- 0.01207 0.01287 0.01509 0.01667 0.01713 Eigenvalues --- 0.01863 0.01915 0.01928 0.02010 0.02062 Eigenvalues --- 0.02097 0.02146 0.02153 0.02167 0.02211 Eigenvalues --- 0.02249 0.02279 0.02425 0.02458 0.02626 Eigenvalues --- 0.02813 0.02989 0.03273 0.03670 0.03903 Eigenvalues --- 0.04287 0.04567 0.04625 0.04973 0.05138 Eigenvalues --- 0.05363 0.05428 0.05810 0.05868 0.06296 Eigenvalues --- 0.06774 0.07160 0.08246 0.08429 0.09231 Eigenvalues --- 0.10222 0.11001 0.11559 0.12086 0.13077 Eigenvalues --- 0.13386 0.13711 0.13850 0.14170 0.14530 Eigenvalues --- 0.14751 0.14982 0.15254 0.15628 0.15710 Eigenvalues --- 0.16067 0.16988 0.17112 0.17497 0.17894 Eigenvalues --- 0.18815 0.19057 0.19591 0.20394 0.20895 Eigenvalues --- 0.21236 0.21369 0.21976 0.22141 0.22755 Eigenvalues --- 0.23194 0.24033 0.24495 0.24751 0.25098 Eigenvalues --- 0.25971 0.26820 0.27600 0.27673 0.28930 Eigenvalues --- 0.29594 0.29979 0.30314 0.31510 0.31622 Eigenvalues --- 0.32235 0.32803 0.33721 0.34074 0.34346 Eigenvalues --- 0.34604 0.34710 0.35189 0.35226 0.35440 Eigenvalues --- 0.35591 0.35867 0.36321 0.36925 0.37016 Eigenvalues --- 0.37327 0.37838 0.38165 0.38907 0.40095 Eigenvalues --- 0.40940 0.42463 0.43653 0.43905 0.44223 Eigenvalues --- 0.45099 0.45652 0.45782 0.46721 0.47190 Eigenvalues --- 0.48286 0.48424 0.48609 0.50241 0.50480 Eigenvalues --- 0.51711 0.52577 0.53891 0.54772 0.61761 Eigenvalues --- 0.69981 1.18158 1.61639 RFO step: Lambda=-1.41118172D-03 EMin= 1.04173925D-06 Skip linear search -- no minimum in search direction. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02415908 RMS(Int)= 0.00008016 Iteration 2 RMS(Cart)= 0.00019104 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27282 0.00231 0.00000 0.00725 0.00724 3.28006 R2 3.23312 0.00205 0.00000 0.00681 0.00681 3.23992 R3 2.55149 0.00374 0.00000 0.00682 0.00682 2.55831 R4 2.53256 -0.00210 0.00000 -0.00278 -0.00278 2.52977 R5 2.64538 -0.00046 0.00000 -0.00345 -0.00345 2.64193 R6 1.83810 0.00139 0.00000 0.00139 0.00139 1.83948 R7 2.54336 0.00098 0.00000 0.00263 0.00263 2.54599 R8 2.54105 0.00258 0.00000 0.00449 0.00449 2.54554 R9 2.71647 0.00145 0.00000 0.00277 0.00277 2.71924 R10 2.48944 0.00395 0.00000 0.00362 0.00362 2.49307 R11 2.56116 0.00114 0.00000 0.00236 0.00236 2.56352 R12 2.50122 -0.00409 0.00000 -0.00833 -0.00833 2.49289 R13 2.46511 -0.00113 0.00000 -0.00313 -0.00313 2.46198 R14 2.61402 -0.00278 0.00000 -0.00906 -0.00906 2.60496 R15 2.19560 -0.00052 0.00000 -0.00044 -0.00044 2.19516 R16 2.04382 -0.00001 0.00000 -0.00113 -0.00113 2.04269 R17 2.04948 -0.00243 0.00000 -0.00394 -0.00394 2.04554 R18 2.93748 -0.00077 0.00000 -0.00362 -0.00362 2.93386 R19 2.05905 0.00174 0.00000 0.00295 0.00295 2.06200 R20 2.05844 0.00154 0.00000 0.00366 0.00366 2.06210 R21 2.96326 -0.00200 0.00000 -0.00739 -0.00739 2.95587 R22 2.88354 -0.00457 0.00000 -0.00573 -0.00573 2.87781 R23 2.88823 0.00142 0.00000 0.00342 0.00342 2.89164 R24 2.82975 0.00252 0.00000 0.00467 0.00467 2.83442 R25 2.06401 0.00156 0.00000 0.00206 0.00206 2.06607 R26 2.06175 0.00067 0.00000 0.00107 0.00107 2.06282 R27 2.06812 -0.00088 0.00000 -0.00122 -0.00122 2.06690 R28 2.06415 0.00052 0.00000 0.00137 0.00137 2.06552 R29 2.58214 0.00357 0.00000 0.00684 0.00684 2.58898 R30 2.04112 0.00040 0.00000 0.00093 0.00093 2.04205 R31 2.76427 0.00355 0.00000 0.00610 0.00610 2.77038 R32 2.70813 -0.00266 0.00000 -0.00520 -0.00520 2.70294 R33 2.65595 -0.00282 0.00000 -0.00594 -0.00594 2.65001 R34 2.64067 0.00234 0.00000 0.00416 0.00416 2.64482 R35 2.62447 -0.00414 0.00000 -0.00583 -0.00583 2.61864 R36 2.05475 -0.00144 0.00000 -0.00233 -0.00233 2.05242 R37 2.65599 -0.00324 0.00000 -0.00612 -0.00611 2.64987 R38 2.05375 -0.00143 0.00000 -0.00235 -0.00235 2.05140 R39 2.64409 -0.00025 0.00000 0.00066 0.00066 2.64476 R40 2.61530 0.00124 0.00000 0.00231 0.00231 2.61761 R41 2.05080 -0.00017 0.00000 -0.00002 -0.00002 2.05078 R42 2.04714 0.00062 0.00000 0.00167 0.00167 2.04881 R43 2.63663 -0.00177 0.00000 -0.00171 -0.00171 2.63493 R44 2.64086 -0.00285 0.00000 -0.00335 -0.00335 2.63750 R45 2.62828 -0.00381 0.00000 -0.00581 -0.00582 2.62246 R46 2.04869 -0.00089 0.00000 -0.00133 -0.00133 2.04736 R47 2.62386 -0.00209 0.00000 -0.00280 -0.00280 2.62106 R48 2.62882 -0.00012 0.00000 -0.00111 -0.00111 2.62770 R49 2.05084 -0.00084 0.00000 -0.00175 -0.00175 2.04909 R50 2.61529 0.00033 0.00000 0.00008 0.00008 2.61537 R51 2.05008 -0.00036 0.00000 -0.00070 -0.00070 2.04937 A1 1.56208 0.00030 0.00000 0.00017 0.00017 1.56224 A2 1.85415 0.00155 0.00000 0.00623 0.00623 1.86038 A3 1.92269 -0.00203 0.00000 -0.00542 -0.00543 1.91726 A4 2.10704 -0.00068 0.00000 -0.00353 -0.00354 2.10350 A5 2.25103 0.00270 0.00000 0.00838 0.00837 2.25939 A6 1.78071 0.00022 0.00000 0.00241 0.00241 1.78312 A7 1.78266 0.00041 0.00000 0.00149 0.00148 1.78414 A8 1.95731 0.00177 0.00000 0.00340 0.00340 1.96072 A9 2.01823 -0.00115 0.00000 -0.00317 -0.00317 2.01505 A10 2.12039 0.00037 0.00000 0.00051 0.00051 2.12091 A11 2.14451 0.00078 0.00000 0.00268 0.00268 2.14719 A12 1.92049 0.00255 0.00000 0.00470 0.00469 1.92518 A13 2.15680 -0.00213 0.00000 -0.00871 -0.00871 2.14809 A14 2.20589 -0.00042 0.00000 0.00402 0.00402 2.20991 A15 1.95442 -0.00100 0.00000 -0.00144 -0.00144 1.95298 A16 1.90993 0.00021 0.00000 0.00226 0.00226 1.91219 A17 1.85532 0.00041 0.00000 -0.00080 -0.00080 1.85452 A18 1.92031 0.00084 0.00000 0.00321 0.00321 1.92352 A19 1.91282 0.00018 0.00000 0.00302 0.00302 1.91583 A20 1.90970 -0.00068 0.00000 -0.00658 -0.00658 1.90311 A21 1.90712 0.00130 0.00000 0.00806 0.00806 1.91519 A22 1.91842 0.00189 0.00000 0.00575 0.00574 1.92416 A23 1.88021 -0.00211 0.00000 -0.00771 -0.00771 1.87250 A24 1.92158 -0.00167 0.00000 -0.00397 -0.00399 1.91759 A25 1.90184 0.00140 0.00000 0.00259 0.00258 1.90442 A26 1.93399 -0.00078 0.00000 -0.00459 -0.00459 1.92940 A27 1.93401 -0.00046 0.00000 0.00228 0.00228 1.93630 A28 1.92389 0.00033 0.00000 -0.00125 -0.00125 1.92264 A29 1.87230 0.00065 0.00000 0.00869 0.00869 1.88099 A30 1.91906 0.00034 0.00000 -0.00210 -0.00210 1.91696 A31 1.91557 -0.00032 0.00000 -0.00508 -0.00511 1.91047 A32 1.89813 -0.00054 0.00000 -0.00244 -0.00245 1.89567 A33 1.91637 -0.00031 0.00000 -0.00015 -0.00015 1.91622 A34 1.93441 -0.00011 0.00000 -0.00132 -0.00132 1.93309 A35 1.91994 0.00104 0.00000 0.00506 0.00506 1.92500 A36 1.90310 0.00002 0.00000 -0.00175 -0.00175 1.90135 A37 1.89188 -0.00014 0.00000 0.00096 0.00096 1.89283 A38 1.89746 -0.00050 0.00000 -0.00283 -0.00283 1.89464 A39 1.98571 -0.00080 0.00000 -0.00182 -0.00183 1.98388 A40 2.14797 -0.00181 0.00000 -0.00596 -0.00596 2.14201 A41 2.14950 0.00261 0.00000 0.00778 0.00778 2.15728 A42 1.93582 -0.00186 0.00000 -0.00589 -0.00589 1.92993 A43 2.11111 0.00057 0.00000 -0.00007 -0.00008 2.11104 A44 2.23584 0.00129 0.00000 0.00598 0.00597 2.24181 A45 1.98376 0.00060 0.00000 0.00418 0.00417 1.98793 A46 2.07184 0.00232 0.00000 0.00918 0.00918 2.08102 A47 2.22758 -0.00291 0.00000 -0.01337 -0.01337 2.21421 A48 2.11074 0.00108 0.00000 0.00503 0.00503 2.11577 A49 2.09430 0.00002 0.00000 -0.00300 -0.00300 2.09130 A50 2.07813 -0.00110 0.00000 -0.00202 -0.00202 2.07611 A51 2.10481 0.00140 0.00000 0.00221 0.00221 2.10702 A52 2.09659 -0.00046 0.00000 -0.00030 -0.00030 2.09629 A53 2.08160 -0.00095 0.00000 -0.00191 -0.00191 2.07969 A54 2.08987 0.00094 0.00000 0.00210 0.00210 2.09197 A55 2.10048 -0.00001 0.00000 0.00048 0.00048 2.10096 A56 2.09278 -0.00092 0.00000 -0.00257 -0.00257 2.09021 A57 2.08696 0.00061 0.00000 0.00492 0.00492 2.09187 A58 2.10734 -0.00117 0.00000 -0.00554 -0.00555 2.10180 A59 2.08886 0.00056 0.00000 0.00066 0.00065 2.08951 A60 2.09785 -0.00136 0.00000 -0.00292 -0.00292 2.09493 A61 2.08547 0.00078 0.00000 0.00296 0.00296 2.08843 A62 2.09986 0.00057 0.00000 -0.00003 -0.00003 2.09983 A63 2.10682 -0.00045 0.00000 -0.00003 -0.00003 2.10678 A64 2.07711 0.00064 0.00000 0.00128 0.00129 2.07840 A65 2.09919 -0.00019 0.00000 -0.00123 -0.00123 2.09796 A66 2.09666 0.00039 0.00000 0.00160 0.00160 2.09826 A67 2.14066 -0.00154 0.00000 -0.00140 -0.00140 2.13925 A68 2.04546 0.00115 0.00000 -0.00015 -0.00014 2.04532 A69 2.09251 0.00020 0.00000 0.00113 0.00112 2.09364 A70 2.09125 -0.00079 0.00000 -0.00445 -0.00446 2.08680 A71 2.09914 0.00059 0.00000 0.00347 0.00346 2.10260 A72 2.07370 -0.00024 0.00000 -0.00024 -0.00024 2.07346 A73 2.07637 -0.00007 0.00000 -0.00017 -0.00017 2.07620 A74 2.13312 0.00030 0.00000 0.00041 0.00041 2.13353 A75 2.06589 -0.00013 0.00000 -0.00030 -0.00031 2.06559 A76 2.09129 0.00030 0.00000 0.00242 0.00242 2.09371 A77 2.12599 -0.00018 0.00000 -0.00210 -0.00210 2.12389 A78 2.08155 -0.00025 0.00000 -0.00033 -0.00033 2.08122 A79 2.11939 0.00068 0.00000 0.00299 0.00298 2.12237 A80 2.08224 -0.00044 0.00000 -0.00265 -0.00265 2.07959 A81 2.08856 -0.00141 0.00000 -0.00305 -0.00307 2.08549 A82 2.04678 0.00270 0.00000 0.00386 0.00384 2.05062 A83 2.14782 -0.00128 0.00000 -0.00074 -0.00075 2.14707 A84 3.12229 0.00117 0.00000 0.01138 0.01138 3.13367 A85 3.15300 -0.00062 0.00000 -0.00727 -0.00727 3.14573 D1 -0.00349 0.00014 0.00000 0.00121 0.00122 -0.00227 D2 3.13860 -0.00013 0.00000 -0.00434 -0.00430 3.13429 D3 0.00988 -0.00016 0.00000 -0.00185 -0.00184 0.00804 D4 -3.10328 -0.00010 0.00000 -0.00234 -0.00234 -3.10563 D5 1.16274 -0.00016 0.00000 0.00589 0.00592 1.16867 D6 -0.94774 -0.00010 0.00000 0.00210 0.00208 -0.94566 D7 -3.05667 0.00102 0.00000 0.00903 0.00902 -3.04765 D8 0.00072 0.00039 0.00000 0.00608 0.00605 0.00676 D9 3.07395 0.00032 0.00000 -0.00167 -0.00163 3.07232 D10 0.00100 -0.00067 0.00000 -0.00905 -0.00904 -0.00805 D11 3.14050 -0.00026 0.00000 -0.00419 -0.00420 3.13630 D12 -3.06500 -0.00039 0.00000 0.00019 0.00020 -3.06479 D13 0.07451 0.00002 0.00000 0.00504 0.00505 0.07956 D14 -1.60208 0.00038 0.00000 0.00252 0.00252 -1.59956 D15 2.54702 -0.00017 0.00000 -0.00217 -0.00217 2.54485 D16 0.48641 0.00030 0.00000 0.00487 0.00487 0.49129 D17 1.45694 0.00005 0.00000 -0.00757 -0.00757 1.44937 D18 -0.67714 -0.00051 0.00000 -0.01226 -0.01226 -0.68940 D19 -2.73775 -0.00004 0.00000 -0.00522 -0.00522 -2.74297 D20 -0.00225 0.00001 0.00000 -0.00130 -0.00131 -0.00356 D21 3.12773 0.00001 0.00000 0.00082 0.00081 3.12855 D22 0.00284 -0.00039 0.00000 -0.00387 -0.00388 -0.00104 D23 -3.12697 -0.00039 0.00000 -0.00601 -0.00602 -3.13298 D24 -0.00217 0.00062 0.00000 0.00752 0.00753 0.00536 D25 3.14158 0.00019 0.00000 0.00251 0.00250 -3.13911 D26 -0.00388 -0.00012 0.00000 -0.00030 -0.00031 -0.00419 D27 3.13721 0.00015 0.00000 0.00525 0.00526 -3.14071 D28 0.01179 0.00001 0.00000 -0.00110 -0.00109 0.01069 D29 -3.13189 -0.00014 0.00000 -0.00595 -0.00600 -3.13789 D30 0.90139 -0.00115 0.00000 -0.00637 -0.00636 0.89503 D31 3.00994 0.00096 0.00000 0.00337 0.00336 3.01331 D32 -1.14881 -0.00015 0.00000 -0.00316 -0.00317 -1.15198 D33 3.02954 -0.00097 0.00000 -0.00221 -0.00220 3.02734 D34 -1.14509 0.00115 0.00000 0.00753 0.00752 -1.13757 D35 0.97934 0.00003 0.00000 0.00100 0.00099 0.98033 D36 -1.15306 -0.00117 0.00000 -0.00643 -0.00642 -1.15947 D37 0.95550 0.00095 0.00000 0.00331 0.00330 0.95880 D38 3.07993 -0.00017 0.00000 -0.00322 -0.00323 3.07670 D39 -1.02635 0.00121 0.00000 0.00442 0.00443 -1.02192 D40 1.10206 0.00155 0.00000 0.00246 0.00246 1.10453 D41 -3.11712 0.00146 0.00000 0.00393 0.00393 -3.11319 D42 -3.12811 -0.00055 0.00000 -0.00671 -0.00670 -3.13481 D43 -0.99970 -0.00020 0.00000 -0.00868 -0.00867 -1.00837 D44 1.06431 -0.00029 0.00000 -0.00720 -0.00720 1.05711 D45 1.04988 -0.00069 0.00000 -0.00435 -0.00435 1.04552 D46 -3.10489 -0.00034 0.00000 -0.00631 -0.00632 -3.11122 D47 -1.04089 -0.00043 0.00000 -0.00484 -0.00486 -1.04575 D48 -0.01852 -0.00038 0.00000 -0.00659 -0.00657 -0.02509 D49 -3.12870 -0.00036 0.00000 -0.00861 -0.00859 -3.13730 D50 2.04865 0.00074 0.00000 0.00009 0.00009 2.04874 D51 -1.06154 0.00076 0.00000 -0.00193 -0.00193 -1.06347 D52 -2.11766 -0.00092 0.00000 -0.00607 -0.00609 -2.12375 D53 1.05534 -0.00090 0.00000 -0.00809 -0.00811 1.04723 D54 1.00607 0.00017 0.00000 -0.00322 -0.00321 1.00286 D55 3.10970 -0.00009 0.00000 -0.00635 -0.00634 3.10336 D56 -1.07456 -0.00010 0.00000 -0.00743 -0.00743 -1.08198 D57 -1.12516 -0.00016 0.00000 -0.00175 -0.00174 -1.12690 D58 0.97846 -0.00042 0.00000 -0.00487 -0.00487 0.97360 D59 3.07739 -0.00044 0.00000 -0.00595 -0.00595 3.07144 D60 3.07074 0.00049 0.00000 0.00571 0.00570 3.07645 D61 -1.10882 0.00023 0.00000 0.00258 0.00258 -1.10624 D62 0.99011 0.00022 0.00000 0.00150 0.00149 0.99160 D63 2.35105 0.00037 0.00000 0.00161 0.00161 2.35266 D64 -0.79000 0.00008 0.00000 -0.00445 -0.00446 -0.79446 D65 -1.79490 0.00024 0.00000 0.00224 0.00225 -1.79265 D66 1.34724 -0.00006 0.00000 -0.00382 -0.00382 1.34341 D67 0.30297 -0.00028 0.00000 -0.00675 -0.00674 0.29623 D68 -2.83807 -0.00058 0.00000 -0.01281 -0.01281 -2.85089 D69 -0.01424 0.00012 0.00000 0.00205 0.00204 -0.01219 D70 3.12967 0.00028 0.00000 0.00738 0.00735 3.13702 D71 3.09637 0.00004 0.00000 0.00244 0.00245 3.09882 D72 -0.04291 0.00020 0.00000 0.00777 0.00776 -0.03515 D73 2.87987 0.00011 0.00000 -0.00166 -0.00166 2.87821 D74 -0.25604 0.00001 0.00000 -0.00515 -0.00516 -0.26120 D75 -0.26414 -0.00006 0.00000 -0.00723 -0.00723 -0.27137 D76 2.88313 -0.00016 0.00000 -0.01073 -0.01073 2.87240 D77 3.13980 -0.00016 0.00000 -0.00656 -0.00657 3.13323 D78 -0.02259 -0.00015 0.00000 -0.00638 -0.00638 -0.02897 D79 -0.00742 -0.00005 0.00000 -0.00310 -0.00310 -0.01052 D80 3.11338 -0.00004 0.00000 -0.00292 -0.00292 3.11046 D81 -3.13696 0.00000 0.00000 0.00321 0.00320 -3.13376 D82 -0.00764 0.00016 0.00000 0.00549 0.00548 -0.00216 D83 0.01021 -0.00011 0.00000 -0.00024 -0.00024 0.00996 D84 3.13952 0.00005 0.00000 0.00204 0.00204 3.14157 D85 0.00225 0.00009 0.00000 0.00248 0.00249 0.00475 D86 3.13247 0.00012 0.00000 0.00350 0.00351 3.13598 D87 -3.11872 0.00007 0.00000 0.00229 0.00229 -3.11643 D88 0.01150 0.00010 0.00000 0.00331 0.00331 0.01481 D89 3.13424 0.00015 0.00000 0.00668 0.00670 3.14094 D90 0.00027 0.00003 0.00000 0.00145 0.00146 0.00173 D91 0.00397 0.00012 0.00000 0.00565 0.00567 0.00964 D92 -3.13000 -0.00000 0.00000 0.00042 0.00042 -3.12957 D93 -3.13140 -0.00031 0.00000 -0.01010 -0.01008 -3.14148 D94 0.00663 -0.00014 0.00000 -0.00507 -0.00506 0.00158 D95 0.00248 -0.00019 0.00000 -0.00476 -0.00476 -0.00228 D96 3.14052 -0.00002 0.00000 0.00027 0.00026 3.14078 D97 -0.00781 0.00022 0.00000 0.00417 0.00416 -0.00365 D98 -3.13697 0.00006 0.00000 0.00184 0.00183 -3.13514 D99 3.13737 0.00005 0.00000 -0.00091 -0.00090 3.13647 D100 0.00821 -0.00011 0.00000 -0.00324 -0.00323 0.00498 D101 -3.10741 0.00000 0.00000 -0.00408 -0.00409 -3.11150 D102 0.00892 0.00024 0.00000 0.00302 0.00300 0.01192 D103 0.00445 -0.00006 0.00000 -0.00220 -0.00220 0.00225 D104 3.12079 0.00017 0.00000 0.00490 0.00489 3.12568 D105 -0.03898 0.00037 0.00000 0.01061 0.01059 -0.02839 D106 3.11023 -0.00015 0.00000 -0.00043 -0.00043 3.10980 D107 3.13315 0.00040 0.00000 0.00862 0.00860 -3.14144 D108 -0.00083 -0.00012 0.00000 -0.00242 -0.00242 -0.00325 D109 3.13877 0.00006 0.00000 0.00261 0.00261 3.14138 D110 -0.00483 0.00018 0.00000 0.00456 0.00456 -0.00027 D111 0.02254 -0.00015 0.00000 -0.00441 -0.00442 0.01812 D112 -3.12106 -0.00003 0.00000 -0.00246 -0.00248 -3.12353 D113 3.14090 0.00001 0.00000 -0.00024 -0.00025 3.14065 D114 -0.00609 0.00009 0.00000 0.00135 0.00135 -0.00474 D115 0.00132 -0.00012 0.00000 -0.00220 -0.00220 -0.00088 D116 3.13751 -0.00003 0.00000 -0.00060 -0.00060 3.13691 D117 0.00234 -0.00007 0.00000 -0.00238 -0.00238 -0.00004 D118 3.13921 0.00006 0.00000 0.00106 0.00106 3.14026 D119 -3.13374 -0.00015 0.00000 -0.00402 -0.00402 -3.13776 D120 0.00313 -0.00003 0.00000 -0.00059 -0.00059 0.00254 D121 -3.13676 -0.00030 0.00000 -0.00599 -0.00601 3.14041 D122 -0.00261 0.00019 0.00000 0.00478 0.00478 0.00217 D123 0.00946 -0.00042 0.00000 -0.00937 -0.00938 0.00008 D124 -3.13958 0.00007 0.00000 0.00140 0.00141 -3.13817 Item Value Threshold Converged? Maximum Force 0.004571 0.000002 NO RMS Force 0.001208 0.000001 NO Maximum Displacement 0.142428 0.000006 NO RMS Displacement 0.024136 0.000004 NO Predicted change in Energy=-7.579001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991816 7.937561 6.656401 2 9 0 -2.039203 10.799425 2.833777 3 9 0 2.365727 9.494663 -0.037375 4 8 0 1.059269 8.392747 4.438648 5 7 0 1.118208 11.114889 5.118792 6 7 0 2.090130 10.821294 6.004420 7 7 0 2.787785 12.411807 4.554378 8 7 0 -0.509694 7.362656 6.471296 9 7 0 3.797185 4.359050 11.994727 10 6 0 3.064543 11.625493 5.624592 11 6 0 1.551442 12.058069 4.260164 12 6 0 -0.121345 10.384089 5.125118 13 6 0 -0.077341 9.161093 4.169760 14 6 0 -1.369320 8.298185 4.350947 15 6 0 -1.346963 7.079175 3.426285 16 6 0 -1.497516 7.852634 5.777406 17 6 0 -2.207744 7.266034 8.025258 18 6 0 -0.885883 7.028451 7.754657 19 6 0 3.010722 4.814901 11.271503 20 6 0 0.112031 6.466519 8.669871 21 6 0 -0.122781 6.402249 10.050903 22 6 0 0.823717 5.859943 10.905467 23 6 0 2.033506 5.373915 10.389232 24 6 0 2.277737 5.441941 9.012842 25 6 0 1.325702 5.985060 8.165862 26 6 0 0.039073 9.654089 2.733607 27 6 0 1.161354 9.334104 1.970528 28 6 0 1.278438 9.816011 0.674417 29 6 0 0.307937 10.618231 0.092740 30 6 0 -0.816747 10.943272 0.843061 31 6 0 -0.930538 10.459963 2.134923 32 1 0 4.011019 11.652012 6.146054 33 1 0 0.942111 12.449148 3.455503 34 1 0 0.934114 8.012327 5.325862 35 1 0 -2.228398 8.927493 4.103354 36 1 0 -2.755176 7.059927 8.933855 37 1 0 -1.045811 6.796811 10.465558 38 1 0 0.638259 5.817747 11.974229 39 1 0 3.214672 5.066189 8.614497 40 1 0 1.509459 6.033689 7.098471 41 1 0 1.944927 8.723113 2.402373 42 1 0 0.439404 10.977991 -0.921686 43 1 0 -1.607106 11.567646 0.441081 44 1 0 -0.939619 11.050282 4.847173 45 1 0 -0.271039 10.045401 6.151583 46 1 0 -0.455241 6.481464 3.624174 47 1 0 -2.233062 6.457427 3.583021 48 1 0 -1.325485 7.396829 2.380655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.869311 0.000000 3 F 8.714039 5.417502 0.000000 4 O 4.640789 4.238896 4.791224 0.000000 5 N 5.417745 3.910250 5.546845 2.806444 0.000000 6 N 5.879386 5.206232 6.191865 3.067924 1.347282 7 N 7.605339 5.372156 5.456377 4.376529 2.188160 8 N 2.554547 5.232812 7.428075 2.766657 4.307968 9 N 9.348476 12.627940 13.160360 8.992287 10.004837 10 C 7.165540 5.875309 6.089880 3.984749 2.074793 11 C 6.584963 4.063434 5.069807 3.702523 1.347042 12 C 4.070618 3.016775 5.798960 2.414650 1.438958 13 C 4.021763 2.884074 4.876457 1.398049 2.479379 14 C 2.842123 3.001124 5.885533 2.432012 3.835519 15 C 3.725053 3.830212 5.622774 2.922380 5.022812 16 C 1.735735 4.200233 7.171652 2.936179 4.232977 17 C 1.714493 6.282096 9.533597 4.980625 5.858600 18 C 2.543148 6.305985 8.796075 4.079318 5.259577 19 C 8.190276 11.511363 12.255893 7.955945 9.007070 20 C 3.981443 7.580361 9.490254 4.744561 5.935478 21 C 4.702254 8.665722 10.841081 6.070975 6.933596 22 C 6.076952 9.886707 11.633347 6.949124 7.822199 23 C 6.764626 10.154212 11.216285 6.743288 7.846916 24 C 6.288809 9.247673 9.916588 5.578097 6.977856 25 C 4.973097 7.932958 8.982875 4.445230 5.970162 26 C 5.246053 2.375091 3.621750 2.353498 2.997929 27 C 6.415338 3.624352 2.346906 2.643518 3.617267 28 C 7.586025 4.078808 1.338697 4.030279 4.633058 29 C 7.820231 3.613196 2.348156 4.940060 5.115116 30 C 6.896386 2.340521 3.605797 4.790914 4.696315 31 C 5.572714 1.353798 4.063994 3.679655 3.678283 32 H 7.943381 6.950055 6.752476 4.717083 3.116428 33 H 6.787927 3.463576 4.791227 4.175487 2.139577 34 H 4.145944 4.776926 5.745533 0.973413 3.114910 35 H 2.842679 2.269747 6.210741 3.347706 4.124996 36 H 2.452149 7.190786 10.612942 6.044277 6.782369 37 H 4.426954 8.674781 11.367875 6.580427 7.205323 38 H 6.778669 10.748664 12.680003 7.974513 8.676813 39 H 7.113326 9.689681 9.756381 5.757557 7.293963 40 H 4.907304 7.313881 7.976956 3.583641 5.467248 41 H 6.563938 4.513366 2.593208 2.244983 3.712546 42 H 8.856912 4.503207 2.587081 5.983385 6.080040 43 H 7.329744 2.549876 4.506615 5.759347 5.432615 44 H 4.144135 2.307764 6.099514 3.350364 2.076681 45 H 3.478572 3.834422 6.749744 2.726744 2.034815 46 H 4.212936 4.666739 5.517624 2.571014 5.116469 47 H 3.494591 4.410430 6.594007 3.913695 5.939828 48 H 4.620720 3.506048 4.885982 3.303671 5.224270 6 7 8 9 10 6 N 0.000000 7 N 2.262537 0.000000 8 N 4.351924 6.327865 0.000000 9 N 8.975434 11.010203 7.620968 0.000000 10 C 1.319274 1.356555 5.627065 9.691057 0.000000 11 C 2.205046 1.319180 5.584290 11.141891 2.082849 12 C 2.419699 3.591716 3.330475 9.942208 3.455494 13 C 3.289404 4.350175 2.952689 9.965023 4.249851 14 C 4.589973 5.851905 2.471852 10.031797 5.687907 15 C 5.697706 6.841470 3.170721 10.357583 6.705441 16 C 4.662154 6.375395 1.302825 8.882233 5.922009 17 C 5.932570 7.967515 2.303802 7.763144 7.250178 18 C 5.128903 7.260726 1.378487 6.858209 6.424627 19 C 8.041543 10.143099 6.475058 1.161627 8.847297 20 C 5.475543 7.709954 2.454249 5.392259 6.678777 21 C 6.387406 8.648582 3.726348 4.829000 7.552055 22 C 7.087952 9.333853 4.868059 3.504380 8.133296 23 C 6.993120 9.173134 5.076729 2.591936 7.927614 24 C 6.166299 8.289577 4.233010 3.517530 7.094760 25 C 5.352134 7.515556 2.852719 4.838631 6.426204 26 C 4.033290 4.298330 4.418386 11.310579 4.625765 27 C 4.398482 4.335184 5.189983 11.497101 4.714316 28 C 5.484375 4.906158 6.543712 12.816861 5.564946 29 C 6.177816 5.410432 7.207862 13.892786 6.262175 30 C 5.924900 5.378022 6.677733 13.747727 6.196198 31 C 4.922196 4.846586 5.345517 12.521511 5.431107 32 H 2.097610 2.146397 6.240289 9.350936 1.080946 33 H 3.234940 2.148357 6.088937 12.104524 3.144531 34 H 3.112412 4.835981 1.954143 8.125107 4.205108 35 H 5.084312 6.124211 3.318103 10.929414 6.132585 36 H 6.797534 8.862666 3.346346 7.719917 8.103378 37 H 6.777340 9.009255 4.069610 5.633440 7.977852 38 H 7.923511 10.156588 5.829821 3.479516 8.940618 39 H 6.418593 8.403862 4.872163 3.502189 7.210169 40 H 4.945229 6.984763 2.497295 5.657865 5.988228 41 H 4.171115 4.352931 4.942888 10.699961 4.478844 42 H 7.121825 6.128458 8.284178 14.896939 7.082681 43 H 6.721409 6.078396 7.433017 14.651176 6.978283 44 H 3.251313 3.979073 4.052308 10.876463 4.119291 45 H 2.489736 4.184178 2.712249 9.111935 3.728339 46 H 5.565844 6.822864 2.980867 9.625691 6.546112 47 H 6.602765 7.849018 3.483039 10.560486 7.677339 48 H 6.043597 6.840619 4.171333 11.309298 6.904858 11 12 13 14 15 11 C 0.000000 12 C 2.519638 0.000000 13 C 3.324692 1.552534 0.000000 14 C 4.761914 2.551035 1.564177 0.000000 15 C 5.821125 3.912880 2.549329 1.530191 0.000000 16 C 5.411456 2.954249 2.512666 1.499913 2.479653 17 C 7.160378 4.741955 4.795282 3.907538 4.682564 18 C 6.591593 4.331200 4.248928 3.664857 4.353156 19 C 10.185866 8.865875 8.880330 8.900120 9.255474 20 C 7.265181 5.288392 5.248580 4.919605 5.477153 21 C 8.265832 6.333909 6.496239 6.134977 6.770703 22 C 9.116272 7.400910 7.555080 7.329131 7.882673 23 C 9.081618 7.579981 7.581571 7.522730 7.925787 24 C 8.178546 6.730142 6.544763 6.572094 6.857740 25 C 7.224049 5.539993 5.293821 5.212223 5.550118 26 C 3.224401 2.505586 1.522871 2.537289 3.005176 27 C 3.579747 3.563597 2.530004 3.625442 3.673634 28 C 4.237798 4.700090 3.805848 4.778209 4.685700 29 C 4.581142 5.056079 4.346698 5.131094 5.135771 30 C 4.304379 4.374046 3.845752 4.427988 4.678185 31 C 3.637420 3.098680 2.560385 3.126751 3.642905 32 H 3.125857 4.441438 5.179296 6.589280 7.550891 33 H 1.082454 2.860599 3.515786 4.834773 5.837579 34 H 4.229047 2.603756 1.918144 2.517535 3.111668 35 H 4.910427 2.757780 2.164723 1.093318 2.156764 36 H 8.085281 5.700315 5.855108 4.945395 5.684783 37 H 8.540110 6.499499 6.794470 6.304542 7.051367 38 H 9.964052 8.266728 8.520551 8.264223 8.865644 39 H 8.403151 7.182258 6.881953 7.045327 7.195704 40 H 6.659647 5.047734 4.569019 4.578668 4.768347 41 H 3.837728 3.800219 2.721223 3.868040 3.819355 42 H 5.408767 6.101721 5.430558 6.184941 6.107105 43 H 4.980194 5.054553 4.694116 5.102251 5.396804 44 H 2.750564 1.091165 2.184364 2.829297 4.237281 45 H 3.309039 1.091214 2.178793 2.738846 4.169336 46 H 5.960687 4.194616 2.760596 2.159679 1.091598 47 H 6.793246 4.717635 3.507307 2.173511 1.093758 48 H 5.791064 4.231519 2.805599 2.167121 1.093027 16 17 18 19 20 16 C 0.000000 17 C 2.429271 0.000000 18 C 2.227755 1.370031 0.000000 19 C 7.728980 6.616535 5.696625 0.000000 20 C 3.588636 2.536948 1.466021 4.230690 0.000000 21 C 4.717657 3.032562 2.499440 3.718652 1.402325 22 C 5.971260 4.411626 3.770377 2.451344 2.423287 23 C 6.315148 5.211207 4.266299 1.430332 2.800366 24 C 5.525579 4.941879 3.756133 2.456012 2.420263 25 C 4.142839 3.761104 2.479690 3.722038 1.399581 26 C 3.856302 6.225156 5.741121 10.253981 6.738335 27 C 4.874081 7.231009 6.554644 10.504832 7.362426 28 C 6.131987 8.525884 7.911041 11.845258 8.746821 29 C 6.574467 8.971662 8.544981 12.882097 9.531121 30 C 5.862017 8.187851 7.943598 12.686955 9.064375 31 C 4.515231 6.821179 6.584731 11.440164 7.729171 32 H 6.701876 7.838446 6.924202 8.603308 6.961401 33 H 5.698330 7.594006 7.155994 11.119836 7.979381 34 H 2.478350 4.208914 3.190524 7.063036 3.774617 35 H 2.119425 4.259367 4.329055 9.784894 5.690965 36 H 3.489020 1.080607 2.210374 6.614402 2.939846 37 H 4.826755 2.743232 2.725476 4.586171 2.161985 38 H 6.863156 5.078547 4.646892 2.669851 3.408314 39 H 6.165880 5.881251 4.626483 2.676644 3.404463 40 H 3.754420 4.024326 2.675405 4.599286 2.146962 41 H 4.898877 7.140350 6.287473 9.750462 6.908926 42 H 7.641816 10.041604 9.624665 13.902130 10.604646 43 H 6.503053 8.739816 8.637873 13.572838 9.833103 44 H 3.376616 5.101853 4.963011 9.785560 6.060517 45 H 2.540174 3.871223 3.471292 8.021325 4.392825 46 H 2.757327 4.801703 4.188739 8.559905 5.077507 47 H 2.702398 4.515302 4.420803 9.450286 5.601391 48 H 3.431511 5.714632 5.404521 10.223317 6.518141 21 22 23 24 25 21 C 0.000000 22 C 1.385724 0.000000 23 C 2.412780 1.402252 0.000000 24 C 2.786081 2.423000 1.399545 0.000000 25 C 2.413614 2.788024 2.412024 1.385180 0.000000 26 C 8.008963 9.043811 8.994790 7.885595 6.680314 27 C 8.691216 9.592545 9.344427 8.123388 7.044520 28 C 10.076491 10.978689 10.708873 9.468918 8.414283 29 C 10.822432 11.824652 11.683244 10.499634 9.363622 30 C 10.290132 11.392250 11.413634 10.324039 9.099305 31 C 8.931979 10.057834 10.138395 9.098315 7.841403 32 H 7.739261 8.146102 7.831324 7.056042 6.588240 33 H 9.011009 9.946538 9.966277 9.042614 8.007438 34 H 5.102488 5.981382 5.814430 4.691058 3.511232 35 H 6.795868 8.061886 8.384748 7.520465 6.147643 36 H 2.934254 4.258602 5.281310 5.287186 4.289373 37 H 1.086095 2.136908 3.393029 3.871954 3.401708 38 H 2.149420 1.085555 2.157758 3.405721 3.873530 39 H 3.871293 3.405180 2.153957 1.085226 2.147976 40 H 3.393656 3.872163 3.396915 2.145981 1.084184 41 H 8.256018 9.041983 8.661114 7.387500 6.410786 42 H 11.901730 12.892775 12.723352 11.520510 10.406652 43 H 11.010596 12.165120 12.271189 11.229041 9.971904 44 H 7.024973 8.170184 8.472015 7.691402 6.465435 45 H 5.338467 6.427749 6.715011 5.989566 4.805546 46 H 6.435810 7.418844 7.292909 6.130866 4.903580 47 H 6.803663 7.957329 8.105683 7.131723 5.821543 48 H 7.827413 8.924880 8.916967 7.796838 6.518473 26 27 28 29 30 26 C 0.000000 27 C 1.394344 0.000000 28 C 2.408839 1.387749 0.000000 29 C 2.824187 2.429690 1.387003 0.000000 30 C 2.443067 2.788097 2.385153 1.390520 0.000000 31 C 1.395707 2.381301 2.725312 2.393612 1.383995 32 H 5.604717 5.561322 6.385664 7.171062 7.206342 33 H 3.024726 3.457849 3.844602 3.881057 3.490859 34 H 3.196291 3.613447 5.000778 5.879490 5.634843 35 H 2.746921 4.025506 4.984473 5.037521 4.084805 36 H 7.278776 8.306564 9.596059 10.010470 9.181438 37 H 8.314089 9.136463 10.506385 11.136931 10.480364 38 H 10.023256 10.616611 12.003403 12.818875 12.340621 39 H 8.106672 8.159261 9.452760 10.578025 10.544555 40 H 5.858444 6.108168 7.458404 8.458247 8.285251 41 H 2.146792 1.083415 2.150457 3.406702 3.871356 42 H 3.908215 3.404185 2.145162 1.084329 2.166437 43 H 3.409879 3.871988 3.383642 2.165668 1.084481 44 H 2.715576 3.954041 4.884167 4.934339 4.007425 45 H 3.454252 4.476485 5.696740 6.113340 5.411504 46 H 3.332118 3.672258 4.777648 5.492387 5.270010 47 H 4.012823 4.732596 5.663100 5.995918 5.443907 48 H 2.661168 3.178931 3.942601 4.275518 3.898752 31 32 33 34 35 31 C 0.000000 32 H 6.475272 0.000000 33 H 3.034404 4.158448 0.000000 34 H 4.432826 4.836049 4.814945 0.000000 35 H 2.812050 7.108161 4.782666 3.511914 0.000000 36 H 7.817610 8.639472 8.527953 5.247431 5.205673 37 H 9.101178 8.234235 9.221801 5.640394 6.812926 38 H 10.991963 8.909646 10.799838 7.007460 8.935263 39 H 9.394703 7.078167 9.289125 4.969486 8.055252 40 H 7.083946 6.223380 7.399406 2.718119 5.596106 41 H 3.369937 5.182889 3.999758 3.173917 4.511291 42 H 3.389388 7.947558 4.645083 6.933380 6.047539 43 H 2.133965 8.007319 4.045033 6.554326 4.557264 44 H 2.775763 5.153445 2.726624 3.601276 2.592384 45 H 4.091499 4.573538 3.810326 2.503517 3.045689 46 H 4.274603 7.282989 6.131419 2.677610 3.058881 47 H 4.451275 8.517124 6.782235 3.935253 2.524280 48 H 3.098250 7.795068 5.641207 3.762827 2.475050 36 37 38 39 40 36 H 0.000000 37 H 2.310254 0.000000 38 H 4.722530 2.463888 0.000000 39 H 6.302068 4.957135 4.300063 0.000000 40 H 4.754883 4.295233 4.957685 2.478335 0.000000 41 H 8.216898 8.813064 10.088061 7.319551 5.429177 42 H 11.076472 12.221188 13.891446 11.558127 9.482302 43 H 9.683223 11.116027 13.081151 11.503183 9.201005 44 H 5.993342 7.047662 8.981317 8.201234 6.019346 45 H 4.777555 5.455638 7.252799 6.558100 4.490055 46 H 5.815241 6.874063 8.447466 6.354100 4.016377 47 H 5.409901 6.992428 8.891909 7.545137 5.152126 48 H 6.715798 8.111959 9.918994 8.056406 5.670347 41 42 43 44 45 41 H 0.000000 42 H 4.289574 0.000000 43 H 4.955298 2.528443 0.000000 44 H 4.439975 5.931834 4.486296 0.000000 45 H 4.551432 7.169769 6.059055 1.777153 0.000000 46 H 3.504083 6.456314 6.109675 4.754414 4.373028 47 H 4.897229 6.918812 6.031414 4.936131 4.829141 48 H 3.529178 5.181217 4.608359 4.424966 4.727228 46 47 48 46 H 0.000000 47 H 1.778460 0.000000 48 H 1.772444 1.775347 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2338538 0.0736347 0.0658599 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.9183538821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.8809263280 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.020047 0.007090 -0.009329 Rot= 1.000000 -0.000289 -0.000146 0.000526 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76746766 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000609284 0.000038599 -0.000221900 2 9 -0.000479506 0.000164905 0.001010729 3 9 -0.000449012 0.000199921 0.000341322 4 8 0.000494024 0.000164299 -0.001308909 5 7 -0.001401031 0.000107988 -0.000391833 6 7 -0.000944770 -0.001176702 0.000374556 7 7 -0.001555445 0.000499986 -0.000901528 8 7 -0.001205685 -0.000346683 0.001050486 9 7 0.000198745 -0.000026941 -0.000069104 10 6 0.001168396 0.000683572 -0.000059375 11 6 0.002226539 0.000879812 -0.000228589 12 6 -0.000165131 -0.000701149 -0.000476285 13 6 0.000361082 0.000365062 0.000844886 14 6 0.000559773 0.001661027 -0.000894811 15 6 -0.000498314 -0.000296566 -0.000538559 16 6 0.001196000 0.000218731 0.000021849 17 6 -0.000688357 -0.000534081 0.001290266 18 6 0.000827430 0.000994974 -0.002592853 19 6 -0.000515416 0.000136636 -0.000343975 20 6 -0.000814747 0.000073483 0.002106859 21 6 0.001154909 -0.000622211 -0.000067064 22 6 -0.000728804 0.000439568 -0.000482899 23 6 -0.000778164 0.000206009 0.000966459 24 6 0.001084087 -0.000307192 -0.000332497 25 6 0.000038469 -0.000436644 -0.000082492 26 6 -0.000023893 -0.001038011 0.000132104 27 6 0.000516328 0.000664826 -0.000559274 28 6 -0.000233418 -0.000344740 0.000550119 29 6 0.000860825 -0.000254604 -0.000035375 30 6 0.000386609 0.000193742 -0.000430927 31 6 0.000074443 -0.000725254 0.000034037 32 1 0.000272899 -0.000151898 0.000167785 33 1 0.000301447 -0.000538849 0.000561961 34 1 0.000190135 -0.000433664 0.000227661 35 1 -0.000784279 -0.000063160 0.000015019 36 1 0.000017457 0.000129936 -0.000080244 37 1 0.000526658 -0.000109888 -0.000046282 38 1 0.000279189 -0.000106398 -0.000478611 39 1 -0.000139948 0.000137900 0.000149523 40 1 0.000217457 0.000019330 -0.000019763 41 1 -0.000514119 0.000107068 -0.000062938 42 1 -0.000080959 -0.000105211 0.000163476 43 1 -0.000093552 -0.000149031 0.000151117 44 1 -0.000424122 0.000553181 0.000246524 45 1 -0.000311644 -0.000101120 0.000241982 46 1 0.000264500 -0.000143914 0.000138965 47 1 0.000313946 0.000252513 -0.000048789 48 1 -0.000091747 -0.000179157 -0.000032810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002592853 RMS 0.000647984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640112 RMS 0.000387008 Search for a local minimum. Step number 284 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 185 186 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 228 229 231 234 236 238 240 241 242 243 244 246 247 249 251 252 253 254 256 257 258 259 260 261 262 263 264 265 266 267 268 270 272 273 274 275 276 277 278 279 280 282 283 284 255 DE= 8.29D-05 DEPred=-7.58D-05 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.84D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.04699038 RMS(Int)= 0.00036036 Iteration 2 RMS(Cart)= 0.00068146 RMS(Int)= 0.00003856 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28006 0.00063 0.00000 0.01932 0.01932 3.29938 R2 3.23992 0.00050 0.00000 0.01537 0.01537 3.25529 R3 2.55831 0.00096 0.00000 0.02914 0.02914 2.58745 R4 2.52977 -0.00059 0.00000 -0.01812 -0.01812 2.51165 R5 2.64193 0.00050 0.00000 0.01513 0.01513 2.65706 R6 1.83948 0.00035 0.00000 0.01075 0.01075 1.85023 R7 2.54599 0.00019 0.00000 0.00570 0.00575 2.55174 R8 2.54554 0.00081 0.00000 0.02467 0.02472 2.57026 R9 2.71924 0.00022 0.00000 0.00663 0.00663 2.72587 R10 2.49307 0.00148 0.00000 0.04502 0.04500 2.53807 R11 2.56352 0.00066 0.00000 0.01999 0.01992 2.58344 R12 2.49289 -0.00121 0.00000 -0.03686 -0.03688 2.45601 R13 2.46198 -0.00013 0.00000 -0.00384 -0.00384 2.45814 R14 2.60496 -0.00078 0.00000 -0.02369 -0.02368 2.58128 R15 2.19516 0.00010 0.00000 0.00311 0.00311 2.19827 R16 2.04269 0.00032 0.00000 0.00965 0.00965 2.05234 R17 2.04554 -0.00078 0.00000 -0.02385 -0.02385 2.02169 R18 2.93386 -0.00022 0.00000 -0.00684 -0.00684 2.92703 R19 2.06200 0.00059 0.00000 0.01807 0.01807 2.08007 R20 2.06210 0.00030 0.00000 0.00919 0.00919 2.07129 R21 2.95587 -0.00055 0.00000 -0.01680 -0.01680 2.93906 R22 2.87781 -0.00164 0.00000 -0.05000 -0.05000 2.82781 R23 2.89164 0.00058 0.00000 0.01772 0.01772 2.90936 R24 2.83442 0.00075 0.00000 0.02300 0.02300 2.85743 R25 2.06607 0.00058 0.00000 0.01758 0.01758 2.08366 R26 2.06282 0.00032 0.00000 0.00974 0.00974 2.07256 R27 2.06690 -0.00040 0.00000 -0.01233 -0.01233 2.05458 R28 2.06552 -0.00002 0.00000 -0.00070 -0.00070 2.06483 R29 2.58898 0.00078 0.00000 0.02392 0.02391 2.61290 R30 2.04205 -0.00010 0.00000 -0.00308 -0.00308 2.03898 R31 2.77038 0.00140 0.00000 0.04257 0.04257 2.81295 R32 2.70294 -0.00051 0.00000 -0.01567 -0.01567 2.68727 R33 2.65001 -0.00068 0.00000 -0.02086 -0.02085 2.62916 R34 2.64482 0.00085 0.00000 0.02586 0.02585 2.67068 R35 2.61864 -0.00122 0.00000 -0.03727 -0.03725 2.58139 R36 2.05242 -0.00051 0.00000 -0.01540 -0.01540 2.03702 R37 2.64987 -0.00076 0.00000 -0.02323 -0.02321 2.62666 R38 2.05140 -0.00051 0.00000 -0.01569 -0.01569 2.03571 R39 2.64476 0.00015 0.00000 0.00472 0.00471 2.64946 R40 2.61761 0.00026 0.00000 0.00803 0.00800 2.62561 R41 2.05078 -0.00022 0.00000 -0.00681 -0.00681 2.04397 R42 2.04881 0.00006 0.00000 0.00174 0.00174 2.05055 R43 2.63493 -0.00051 0.00000 -0.01561 -0.01557 2.61936 R44 2.63750 -0.00081 0.00000 -0.02460 -0.02458 2.61293 R45 2.62246 -0.00116 0.00000 -0.03543 -0.03542 2.58705 R46 2.04736 -0.00046 0.00000 -0.01394 -0.01394 2.03341 R47 2.62106 -0.00055 0.00000 -0.01664 -0.01666 2.60439 R48 2.62770 0.00031 0.00000 0.00957 0.00953 2.63724 R49 2.04909 -0.00020 0.00000 -0.00603 -0.00603 2.04306 R50 2.61537 0.00034 0.00000 0.01045 0.01044 2.62581 R51 2.04937 -0.00007 0.00000 -0.00224 -0.00224 2.04713 A1 1.56224 0.00014 0.00000 0.00412 0.00412 1.56636 A2 1.86038 0.00064 0.00000 0.01966 0.01966 1.88004 A3 1.91726 -0.00041 0.00000 -0.01244 -0.01234 1.90491 A4 2.10350 -0.00052 0.00000 -0.01576 -0.01581 2.08769 A5 2.25939 0.00092 0.00000 0.02803 0.02798 2.28738 A6 1.78312 -0.00012 0.00000 -0.00368 -0.00363 1.77949 A7 1.78414 -0.00005 0.00000 -0.00144 -0.00156 1.78258 A8 1.96072 0.00057 0.00000 0.01748 0.01748 1.97820 A9 2.01505 -0.00026 0.00000 -0.00782 -0.00789 2.00716 A10 2.12091 0.00000 0.00000 0.00008 0.00011 2.12102 A11 2.14719 0.00025 0.00000 0.00776 0.00779 2.15498 A12 1.92518 0.00083 0.00000 0.02534 0.02536 1.95054 A13 2.14809 -0.00067 0.00000 -0.02054 -0.02056 2.12754 A14 2.20991 -0.00016 0.00000 -0.00480 -0.00481 2.20509 A15 1.95298 -0.00032 0.00000 -0.00979 -0.00978 1.94320 A16 1.91219 -0.00006 0.00000 -0.00174 -0.00171 1.91048 A17 1.85452 0.00021 0.00000 0.00653 0.00652 1.86104 A18 1.92352 0.00044 0.00000 0.01351 0.01351 1.93703 A19 1.91583 -0.00007 0.00000 -0.00223 -0.00223 1.91361 A20 1.90311 -0.00022 0.00000 -0.00670 -0.00669 1.89642 A21 1.91519 0.00047 0.00000 0.01446 0.01455 1.92974 A22 1.92416 0.00065 0.00000 0.01991 0.01987 1.94403 A23 1.87250 -0.00070 0.00000 -0.02146 -0.02146 1.85104 A24 1.91759 -0.00055 0.00000 -0.01673 -0.01676 1.90083 A25 1.90442 0.00049 0.00000 0.01508 0.01501 1.91943 A26 1.92940 -0.00036 0.00000 -0.01098 -0.01089 1.91852 A27 1.93630 -0.00018 0.00000 -0.00557 -0.00557 1.93072 A28 1.92264 0.00008 0.00000 0.00245 0.00245 1.92509 A29 1.88099 0.00029 0.00000 0.00888 0.00889 1.88988 A30 1.91696 0.00012 0.00000 0.00375 0.00376 1.92072 A31 1.91047 -0.00007 0.00000 -0.00217 -0.00216 1.90831 A32 1.89567 -0.00024 0.00000 -0.00739 -0.00740 1.88827 A33 1.91622 -0.00014 0.00000 -0.00435 -0.00435 1.91187 A34 1.93309 -0.00009 0.00000 -0.00260 -0.00260 1.93049 A35 1.92500 0.00030 0.00000 0.00926 0.00927 1.93427 A36 1.90135 0.00005 0.00000 0.00164 0.00163 1.90298 A37 1.89283 -0.00002 0.00000 -0.00052 -0.00052 1.89232 A38 1.89464 -0.00011 0.00000 -0.00345 -0.00345 1.89119 A39 1.98388 -0.00039 0.00000 -0.01199 -0.01199 1.97188 A40 2.14201 -0.00040 0.00000 -0.01230 -0.01230 2.12971 A41 2.15728 0.00080 0.00000 0.02428 0.02427 2.18155 A42 1.92993 -0.00044 0.00000 -0.01336 -0.01336 1.91657 A43 2.11104 0.00015 0.00000 0.00462 0.00462 2.11566 A44 2.24181 0.00029 0.00000 0.00874 0.00875 2.25056 A45 1.98793 0.00012 0.00000 0.00375 0.00374 1.99168 A46 2.08102 0.00066 0.00000 0.02009 0.02009 2.10111 A47 2.21421 -0.00078 0.00000 -0.02386 -0.02386 2.19035 A48 2.11577 0.00040 0.00000 0.01221 0.01221 2.12798 A49 2.09130 0.00006 0.00000 0.00176 0.00176 2.09307 A50 2.07611 -0.00046 0.00000 -0.01397 -0.01397 2.06214 A51 2.10702 0.00054 0.00000 0.01646 0.01650 2.12352 A52 2.09629 -0.00012 0.00000 -0.00368 -0.00370 2.09259 A53 2.07969 -0.00042 0.00000 -0.01279 -0.01281 2.06689 A54 2.09197 0.00019 0.00000 0.00571 0.00574 2.09771 A55 2.10096 0.00014 0.00000 0.00432 0.00430 2.10525 A56 2.09021 -0.00033 0.00000 -0.01002 -0.01004 2.08017 A57 2.09187 0.00025 0.00000 0.00764 0.00764 2.09952 A58 2.10180 -0.00045 0.00000 -0.01360 -0.01360 2.08819 A59 2.08951 0.00020 0.00000 0.00596 0.00596 2.09547 A60 2.09493 -0.00046 0.00000 -0.01416 -0.01420 2.08073 A61 2.08843 0.00017 0.00000 0.00514 0.00515 2.09358 A62 2.09983 0.00030 0.00000 0.00903 0.00904 2.10888 A63 2.10678 0.00000 0.00000 0.00000 -0.00003 2.10675 A64 2.07840 0.00019 0.00000 0.00576 0.00578 2.08417 A65 2.09796 -0.00019 0.00000 -0.00574 -0.00572 2.09224 A66 2.09826 0.00008 0.00000 0.00258 0.00255 2.10080 A67 2.13925 -0.00064 0.00000 -0.01938 -0.01941 2.11985 A68 2.04532 0.00055 0.00000 0.01675 0.01681 2.06213 A69 2.09364 0.00004 0.00000 0.00126 0.00131 2.09495 A70 2.08680 -0.00023 0.00000 -0.00705 -0.00707 2.07973 A71 2.10260 0.00019 0.00000 0.00583 0.00580 2.10840 A72 2.07346 -0.00005 0.00000 -0.00149 -0.00149 2.07197 A73 2.07620 -0.00005 0.00000 -0.00141 -0.00141 2.07479 A74 2.13353 0.00010 0.00000 0.00291 0.00289 2.13642 A75 2.06559 -0.00003 0.00000 -0.00087 -0.00094 2.06465 A76 2.09371 0.00005 0.00000 0.00138 0.00141 2.09511 A77 2.12389 -0.00002 0.00000 -0.00050 -0.00047 2.12342 A78 2.08122 -0.00010 0.00000 -0.00313 -0.00318 2.07804 A79 2.12237 0.00025 0.00000 0.00747 0.00750 2.12987 A80 2.07959 -0.00014 0.00000 -0.00434 -0.00431 2.07528 A81 2.08549 -0.00042 0.00000 -0.01285 -0.01286 2.07263 A82 2.05062 0.00098 0.00000 0.02974 0.02973 2.08035 A83 2.14707 -0.00055 0.00000 -0.01691 -0.01690 2.13017 A84 3.13367 0.00039 0.00000 0.01200 0.01200 3.14568 A85 3.14573 -0.00009 0.00000 -0.00272 -0.00272 3.14301 D1 -0.00227 0.00007 0.00000 0.00228 0.00226 -0.00001 D2 3.13429 -0.00004 0.00000 -0.00109 -0.00104 3.13325 D3 0.00804 -0.00004 0.00000 -0.00110 -0.00109 0.00695 D4 -3.10563 -0.00005 0.00000 -0.00143 -0.00143 -3.10706 D5 1.16867 -0.00003 0.00000 -0.00104 -0.00082 1.16785 D6 -0.94566 -0.00008 0.00000 -0.00237 -0.00256 -0.94822 D7 -3.04765 0.00041 0.00000 0.01254 0.01252 -3.03513 D8 0.00676 0.00012 0.00000 0.00351 0.00343 0.01019 D9 3.07232 0.00009 0.00000 0.00283 0.00284 3.07515 D10 -0.00805 -0.00020 0.00000 -0.00597 -0.00599 -0.01404 D11 3.13630 -0.00013 0.00000 -0.00396 -0.00397 3.13233 D12 -3.06479 -0.00008 0.00000 -0.00245 -0.00246 -3.06726 D13 0.07956 -0.00001 0.00000 -0.00045 -0.00044 0.07911 D14 -1.59956 0.00020 0.00000 0.00618 0.00619 -1.59336 D15 2.54485 -0.00010 0.00000 -0.00315 -0.00316 2.54169 D16 0.49129 0.00007 0.00000 0.00203 0.00202 0.49331 D17 1.44937 0.00009 0.00000 0.00279 0.00280 1.45217 D18 -0.68940 -0.00021 0.00000 -0.00655 -0.00655 -0.69596 D19 -2.74297 -0.00004 0.00000 -0.00136 -0.00137 -2.74434 D20 -0.00356 -0.00001 0.00000 -0.00031 -0.00033 -0.00389 D21 3.12855 0.00003 0.00000 0.00102 0.00102 3.12956 D22 -0.00104 -0.00010 0.00000 -0.00310 -0.00307 -0.00411 D23 -3.13298 -0.00014 0.00000 -0.00440 -0.00440 -3.13739 D24 0.00536 0.00017 0.00000 0.00528 0.00531 0.01067 D25 -3.13911 0.00010 0.00000 0.00316 0.00315 -3.13596 D26 -0.00419 -0.00010 0.00000 -0.00299 -0.00300 -0.00719 D27 -3.14071 0.00002 0.00000 0.00053 0.00055 -3.14016 D28 0.01069 0.00007 0.00000 0.00225 0.00227 0.01296 D29 -3.13789 -0.00004 0.00000 -0.00109 -0.00113 -3.13902 D30 0.89503 -0.00039 0.00000 -0.01177 -0.01166 0.88337 D31 3.01331 0.00038 0.00000 0.01151 0.01152 3.02483 D32 -1.15198 -0.00010 0.00000 -0.00294 -0.00300 -1.15498 D33 3.02734 -0.00037 0.00000 -0.01119 -0.01111 3.01623 D34 -1.13757 0.00040 0.00000 0.01209 0.01207 -1.12550 D35 0.98033 -0.00008 0.00000 -0.00236 -0.00245 0.97788 D36 -1.15947 -0.00041 0.00000 -0.01240 -0.01232 -1.17179 D37 0.95880 0.00036 0.00000 0.01088 0.01087 0.96967 D38 3.07670 -0.00012 0.00000 -0.00357 -0.00365 3.07305 D39 -1.02192 0.00048 0.00000 0.01474 0.01477 -1.00715 D40 1.10453 0.00057 0.00000 0.01741 0.01743 1.12196 D41 -3.11319 0.00050 0.00000 0.01512 0.01516 -3.09802 D42 -3.13481 -0.00017 0.00000 -0.00525 -0.00518 -3.13999 D43 -1.00837 -0.00008 0.00000 -0.00258 -0.00252 -1.01088 D44 1.05711 -0.00016 0.00000 -0.00487 -0.00479 1.05232 D45 1.04552 -0.00020 0.00000 -0.00616 -0.00627 1.03925 D46 -3.11122 -0.00011 0.00000 -0.00350 -0.00361 -3.11482 D47 -1.04575 -0.00019 0.00000 -0.00578 -0.00588 -1.05162 D48 -0.02509 -0.00022 0.00000 -0.00684 -0.00669 -0.03178 D49 -3.13730 -0.00017 0.00000 -0.00506 -0.00493 3.14096 D50 2.04874 0.00021 0.00000 0.00645 0.00646 2.05519 D51 -1.06347 0.00027 0.00000 0.00823 0.00821 -1.05526 D52 -2.12375 -0.00038 0.00000 -0.01146 -0.01158 -2.13532 D53 1.04723 -0.00032 0.00000 -0.00968 -0.00982 1.03741 D54 1.00286 -0.00000 0.00000 -0.00009 -0.00010 1.00276 D55 3.10336 -0.00008 0.00000 -0.00254 -0.00254 3.10082 D56 -1.08198 -0.00008 0.00000 -0.00248 -0.00249 -1.08447 D57 -1.12690 -0.00007 0.00000 -0.00201 -0.00202 -1.12892 D58 0.97360 -0.00015 0.00000 -0.00446 -0.00445 0.96914 D59 3.07144 -0.00014 0.00000 -0.00440 -0.00440 3.06704 D60 3.07645 0.00020 0.00000 0.00608 0.00608 3.08253 D61 -1.10624 0.00012 0.00000 0.00364 0.00365 -1.10259 D62 0.99160 0.00012 0.00000 0.00369 0.00370 0.99530 D63 2.35266 0.00018 0.00000 0.00546 0.00546 2.35812 D64 -0.79446 0.00005 0.00000 0.00164 0.00162 -0.79284 D65 -1.79265 0.00008 0.00000 0.00259 0.00260 -1.79006 D66 1.34341 -0.00004 0.00000 -0.00123 -0.00124 1.34217 D67 0.29623 -0.00008 0.00000 -0.00231 -0.00230 0.29393 D68 -2.85089 -0.00020 0.00000 -0.00614 -0.00614 -2.85702 D69 -0.01219 -0.00001 0.00000 -0.00033 -0.00033 -0.01252 D70 3.13702 0.00010 0.00000 0.00309 0.00306 3.14008 D71 3.09882 -0.00000 0.00000 -0.00009 -0.00008 3.09874 D72 -0.03515 0.00011 0.00000 0.00332 0.00331 -0.03184 D73 2.87821 0.00007 0.00000 0.00200 0.00201 2.88022 D74 -0.26120 0.00002 0.00000 0.00064 0.00064 -0.26056 D75 -0.27137 -0.00005 0.00000 -0.00166 -0.00165 -0.27302 D76 2.87240 -0.00010 0.00000 -0.00301 -0.00302 2.86938 D77 3.13323 -0.00006 0.00000 -0.00198 -0.00198 3.13125 D78 -0.02897 -0.00008 0.00000 -0.00251 -0.00251 -0.03148 D79 -0.01052 -0.00002 0.00000 -0.00062 -0.00062 -0.01114 D80 3.11046 -0.00004 0.00000 -0.00115 -0.00115 3.10931 D81 -3.13376 -0.00000 0.00000 -0.00012 -0.00014 -3.13390 D82 -0.00216 0.00010 0.00000 0.00296 0.00296 0.00080 D83 0.00996 -0.00005 0.00000 -0.00148 -0.00149 0.00847 D84 3.14157 0.00005 0.00000 0.00161 0.00161 -3.14001 D85 0.00475 0.00004 0.00000 0.00114 0.00115 0.00590 D86 3.13598 0.00003 0.00000 0.00094 0.00095 3.13693 D87 -3.11643 0.00005 0.00000 0.00158 0.00158 -3.11485 D88 0.01481 0.00004 0.00000 0.00137 0.00137 0.01618 D89 3.14094 -0.00001 0.00000 -0.00016 -0.00016 3.14079 D90 0.00173 0.00002 0.00000 0.00052 0.00053 0.00226 D91 0.00964 -0.00000 0.00000 -0.00004 -0.00004 0.00960 D92 -3.12957 0.00002 0.00000 0.00063 0.00065 -3.12893 D93 -3.14148 -0.00006 0.00000 -0.00181 -0.00180 3.13990 D94 0.00158 -0.00004 0.00000 -0.00121 -0.00121 0.00036 D95 -0.00228 -0.00008 0.00000 -0.00246 -0.00246 -0.00474 D96 3.14078 -0.00006 0.00000 -0.00186 -0.00186 3.13892 D97 -0.00365 0.00010 0.00000 0.00294 0.00292 -0.00072 D98 -3.13514 -0.00001 0.00000 -0.00025 -0.00026 -3.13539 D99 3.13647 0.00008 0.00000 0.00233 0.00232 3.13879 D100 0.00498 -0.00003 0.00000 -0.00086 -0.00086 0.00412 D101 -3.11150 0.00004 0.00000 0.00112 0.00112 -3.11039 D102 0.01192 0.00013 0.00000 0.00392 0.00392 0.01584 D103 0.00225 -0.00004 0.00000 -0.00115 -0.00117 0.00108 D104 3.12568 0.00005 0.00000 0.00165 0.00163 3.12731 D105 -0.02839 0.00010 0.00000 0.00311 0.00306 -0.02533 D106 3.10980 -0.00006 0.00000 -0.00193 -0.00192 3.10787 D107 -3.14144 0.00017 0.00000 0.00504 0.00498 -3.13645 D108 -0.00325 -0.00000 0.00000 -0.00000 0.00001 -0.00325 D109 3.14138 0.00001 0.00000 0.00015 0.00016 3.14154 D110 -0.00027 0.00006 0.00000 0.00171 0.00172 0.00144 D111 0.01812 -0.00008 0.00000 -0.00254 -0.00255 0.01557 D112 -3.12353 -0.00003 0.00000 -0.00099 -0.00100 -3.12453 D113 3.14065 0.00002 0.00000 0.00062 0.00062 3.14128 D114 -0.00474 0.00006 0.00000 0.00171 0.00171 -0.00303 D115 -0.00088 -0.00003 0.00000 -0.00094 -0.00093 -0.00181 D116 3.13691 0.00001 0.00000 0.00016 0.00015 3.13706 D117 -0.00004 -0.00001 0.00000 -0.00027 -0.00029 -0.00032 D118 3.14026 0.00003 0.00000 0.00079 0.00077 3.14103 D119 -3.13776 -0.00005 0.00000 -0.00139 -0.00140 -3.13915 D120 0.00254 -0.00001 0.00000 -0.00033 -0.00034 0.00220 D121 3.14041 -0.00014 0.00000 -0.00431 -0.00436 3.13605 D122 0.00217 0.00002 0.00000 0.00071 0.00072 0.00288 D123 0.00008 -0.00018 0.00000 -0.00535 -0.00539 -0.00531 D124 -3.13817 -0.00001 0.00000 -0.00033 -0.00031 -3.13848 Item Value Threshold Converged? Maximum Force 0.001640 0.000002 NO RMS Force 0.000387 0.000001 NO Maximum Displacement 0.179595 0.000006 NO RMS Displacement 0.046895 0.000004 NO Predicted change in Energy=-6.486322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969928 7.950222 6.640781 2 9 0 -2.053466 10.756105 2.918609 3 9 0 2.311427 9.510429 -0.047045 4 8 0 1.104157 8.418392 4.370497 5 7 0 1.120317 11.133625 5.087288 6 7 0 2.099644 10.824080 5.963917 7 7 0 2.785101 12.459553 4.521597 8 7 0 -0.490529 7.368235 6.474380 9 7 0 3.721028 4.311846 12.075662 10 6 0 3.085337 11.653647 5.584297 11 6 0 1.567854 12.100316 4.241617 12 6 0 -0.114548 10.388316 5.105605 13 6 0 -0.056627 9.177897 4.140891 14 6 0 -1.341152 8.321458 4.329091 15 6 0 -1.323309 7.103170 3.387960 16 6 0 -1.461550 7.865057 5.765617 17 6 0 -2.197690 7.270822 8.022628 18 6 0 -0.864233 7.033112 7.744761 19 6 0 2.944103 4.776909 11.345379 20 6 0 0.126187 6.453213 8.692687 21 6 0 -0.118224 6.383253 10.060554 22 6 0 0.789415 5.839152 10.924347 23 6 0 1.997236 5.342901 10.447994 24 6 0 2.289336 5.401747 9.077988 25 6 0 1.356946 5.954734 8.208892 26 6 0 0.034715 9.655934 2.725834 27 6 0 1.143502 9.349060 1.952722 28 6 0 1.236766 9.820617 0.670882 29 6 0 0.258599 10.605654 0.099652 30 6 0 -0.864758 10.923631 0.864220 31 6 0 -0.955573 10.440366 2.163822 32 1 0 4.040648 11.674160 6.100501 33 1 0 0.955716 12.492502 3.456745 34 1 0 1.023600 8.011795 5.257530 35 1 0 -2.214700 8.951814 4.093838 36 1 0 -2.749413 7.064392 8.926611 37 1 0 -1.034890 6.782242 10.463662 38 1 0 0.584546 5.797465 11.981115 39 1 0 3.230802 5.017317 8.709534 40 1 0 1.569506 6.000427 7.145791 41 1 0 1.930108 8.750773 2.378347 42 1 0 0.373609 10.960855 -0.914975 43 1 0 -1.669320 11.536424 0.476027 44 1 0 -0.950387 11.057073 4.849210 45 1 0 -0.251772 10.033842 6.133665 46 1 0 -0.423449 6.505750 3.578236 47 1 0 -2.201438 6.482567 3.548649 48 1 0 -1.312609 7.420158 2.342347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.750521 0.000000 3 F 8.663370 5.422094 0.000000 4 O 4.687381 4.188492 4.707942 0.000000 5 N 5.410869 3.862459 5.514969 2.808298 0.000000 6 N 5.866665 5.150422 6.156476 3.052428 1.350325 7 N 7.612186 5.374294 5.458405 4.379428 2.202181 8 N 2.552218 5.154022 7.414104 2.841158 4.324004 9 N 9.356527 12.598606 13.265453 9.114894 10.106321 10 C 7.176193 5.858222 6.074894 3.983122 2.092545 11 C 6.600813 4.083040 5.064883 3.713245 1.360126 12 C 4.056386 2.945781 5.762451 2.430273 1.442467 13 C 4.030380 2.823487 4.822558 1.406054 2.470979 14 C 2.852129 2.902474 5.822848 2.447580 3.813394 15 C 3.742953 3.754644 5.550267 2.930492 5.010348 16 C 1.745958 4.100486 7.122475 2.972439 4.220154 17 C 1.722625 6.182153 9.511446 5.055410 5.877639 18 C 2.548296 6.210209 8.771212 4.144782 5.273975 19 C 8.196274 11.477671 12.352887 8.080519 9.104819 20 C 4.004657 7.523679 9.513399 4.847647 5.991114 21 C 4.720430 8.595021 10.855689 6.165449 6.988089 22 C 6.077681 9.815816 11.669029 7.050141 7.887471 23 C 6.779802 10.119417 11.296586 6.869658 7.939687 24 C 6.332026 9.244838 10.007396 5.715354 7.081435 25 C 5.016252 7.916513 9.039607 4.568018 6.051555 26 C 5.221508 2.368130 3.590745 2.319511 2.989744 27 C 6.391788 3.623992 2.321456 2.591009 3.607036 28 C 7.538856 4.093047 1.329110 3.958658 4.608925 29 C 7.762801 3.648944 2.331339 4.872289 5.088990 30 C 6.829463 2.379413 3.593842 4.737809 4.671073 31 C 5.504689 1.369220 4.052901 3.633219 3.651928 32 H 7.956619 6.935812 6.742719 4.713376 3.138011 33 H 6.795666 3.515656 4.796589 4.177960 2.128923 34 H 4.226753 4.740266 5.660646 0.979101 3.127964 35 H 2.839098 2.159312 6.159934 3.372817 4.107260 36 H 2.461369 7.085843 10.588753 6.118945 6.802490 37 H 4.441055 8.588185 11.362914 6.661770 7.244643 38 H 6.766670 10.661906 12.706095 8.066025 8.734215 39 H 7.164546 9.715554 9.884886 5.909076 7.415122 40 H 4.966205 7.321985 8.037876 3.710170 5.548776 41 H 6.543667 4.492450 2.570021 2.182048 3.697581 42 H 8.793896 4.541914 2.571416 5.910502 6.050999 43 H 7.249594 2.592811 4.497178 5.707994 5.404447 44 H 4.115920 2.243788 6.083161 3.378306 2.085751 45 H 3.462226 3.755576 6.711567 2.748997 2.046230 46 H 4.236772 4.599737 5.445209 2.572831 5.106631 47 H 3.507972 4.322265 6.516358 3.917884 5.918936 48 H 4.637263 3.465471 4.817890 3.309172 5.219546 6 7 8 9 10 6 N 0.000000 7 N 2.285807 0.000000 8 N 4.348843 6.361182 0.000000 9 N 9.076976 11.150112 7.645461 0.000000 10 C 1.343087 1.367099 5.651886 9.820588 0.000000 11 C 2.208596 1.299666 5.622701 11.254718 2.074864 12 C 2.414381 3.610963 3.337035 10.010836 3.474114 13 C 3.268463 4.357709 2.984681 10.045383 4.252611 14 C 4.557943 5.846953 2.496890 10.085237 5.680918 15 C 5.674270 6.845072 3.207768 10.426552 6.705736 16 C 4.634354 6.378952 1.300792 8.905116 5.921188 17 C 5.943989 8.000523 2.306721 7.759758 7.284572 18 C 5.131025 7.290590 1.365954 6.869251 6.451050 19 C 8.138889 10.276785 6.499100 1.163275 8.972153 20 C 5.517717 7.780999 2.477597 5.380786 6.742638 21 C 6.436017 8.719563 3.737572 4.805334 7.620809 22 C 7.153466 9.423783 4.876326 3.500364 8.221663 23 C 7.082426 9.294604 5.106913 2.585311 8.041456 24 C 6.255807 8.415410 4.286432 3.496237 7.205952 25 C 5.413136 7.612388 2.901669 4.820775 6.507952 26 C 4.014185 4.318526 4.422787 11.382770 4.633353 27 C 4.379449 4.355356 5.199915 11.597028 4.719129 28 C 5.455980 4.918265 6.532864 12.906863 5.560473 29 C 6.150347 5.419755 7.188827 13.965144 6.258600 30 C 5.899534 5.390448 6.652427 13.800057 6.198008 31 C 4.891044 4.860953 5.313677 12.556828 5.431451 32 H 2.123391 2.164759 6.261975 9.487274 1.086051 33 H 3.221508 2.116990 6.120119 12.200648 3.124971 34 H 3.092863 4.840149 2.046333 8.212957 4.197693 35 H 5.061240 6.122519 3.338783 10.975960 6.132843 36 H 6.813675 8.896222 3.347882 7.704521 8.141046 37 H 6.812449 9.062690 4.068672 5.596442 8.032127 38 H 7.985553 10.240619 5.826426 3.471818 9.025968 39 H 6.521996 8.551278 4.936703 3.474021 7.336834 40 H 4.994547 7.077032 2.562310 5.637728 6.057631 41 H 4.145318 4.368018 4.954632 10.814313 4.476533 42 H 7.093452 6.133327 8.261732 14.972347 7.076297 43 H 6.695481 6.087747 7.398891 14.690197 6.979608 44 H 3.255694 4.003517 4.057114 10.933518 4.145277 45 H 2.486453 4.207784 2.697879 9.155965 3.749916 46 H 5.541250 6.828799 3.022587 9.705471 6.544976 47 H 6.571268 7.844525 3.503073 10.606487 7.670327 48 H 6.028758 6.850975 4.213337 11.390194 6.911917 11 12 13 14 15 11 C 0.000000 12 C 2.551057 0.000000 13 C 3.345089 1.548917 0.000000 14 C 4.769668 2.525754 1.555285 0.000000 15 C 5.836011 3.899179 2.544775 1.539569 0.000000 16 C 5.425614 2.935450 2.517358 1.512086 2.500567 17 C 7.197179 4.750503 4.825865 3.934426 4.719406 18 C 6.622962 4.334117 4.270856 3.681588 4.381481 19 C 10.295134 8.931854 8.959784 8.952962 9.324313 20 C 7.333499 5.330117 5.308123 4.968339 5.537473 21 C 8.329928 6.371191 6.546468 6.172671 6.818653 22 C 9.190595 7.441089 7.607778 7.361967 7.928333 23 C 9.185105 7.645716 7.661926 7.580080 7.998040 24 C 8.293483 6.813543 6.643627 6.652607 6.951436 25 C 7.317919 5.608238 5.379183 5.285260 5.634187 26 C 3.259313 2.494388 1.496412 2.498854 2.966352 27 C 3.603960 3.550129 2.501537 3.588398 3.631679 28 C 4.249329 4.670664 3.758579 4.719707 4.617469 29 C 4.593913 5.024543 4.297612 5.066055 5.057944 30 C 4.325390 4.340360 3.799636 4.359311 4.601680 31 C 3.666109 3.060085 2.512117 3.053986 3.573600 32 H 3.122783 4.461935 5.182573 6.583485 7.551415 33 H 1.069835 2.879548 3.532634 4.840888 5.851802 34 H 4.247858 2.639378 1.942567 2.559285 3.135103 35 H 4.923680 2.738221 2.170393 1.102624 2.170328 36 H 8.120868 5.708859 5.883971 4.969970 5.719434 37 H 8.588949 6.523771 6.831808 6.332136 7.088846 38 H 10.029589 8.296824 8.561983 8.284463 8.898713 39 H 8.537948 7.281985 6.999294 7.142016 7.308205 40 H 6.755951 5.123667 4.665839 4.668288 4.868852 41 H 3.849993 3.781548 2.690002 3.832866 3.783998 42 H 5.414336 6.067411 5.378273 6.116130 6.022999 43 H 4.997693 5.016817 4.647005 5.028897 5.315338 44 H 2.792680 1.100727 2.198141 2.811905 4.231745 45 H 3.340839 1.096080 2.177584 2.715785 4.156431 46 H 5.975327 4.183611 2.755269 2.168585 1.096751 47 H 6.800506 4.694050 3.495106 2.175018 1.087235 48 H 5.814479 4.228582 2.811030 2.181813 1.092658 16 17 18 19 20 16 C 0.000000 17 C 2.447267 0.000000 18 C 2.228437 1.382687 0.000000 19 C 7.751140 6.610469 5.705990 0.000000 20 C 3.616897 2.553011 1.488549 4.217514 0.000000 21 C 4.737800 3.043863 2.518282 3.689032 1.391291 22 C 5.981941 4.403685 3.777546 2.438915 2.407748 23 C 6.344220 5.215044 4.283957 1.422042 2.795482 24 C 5.577530 4.973994 3.792604 2.441353 2.435827 25 C 4.190805 3.795025 2.512360 3.707275 1.413261 26 C 3.832275 6.223216 5.733841 10.323080 6.772675 27 C 4.850436 7.233699 6.553040 10.600412 7.405942 28 C 6.087812 8.505593 7.888229 11.928910 8.770527 29 C 6.524795 8.940247 8.513020 12.948072 9.544661 30 C 5.808161 8.146320 7.904302 12.733590 9.069262 31 C 4.456586 6.776022 6.539465 11.470972 7.726168 32 H 6.700417 7.874060 6.949876 8.734027 7.021447 33 H 5.708530 7.619527 7.176645 11.212252 8.035933 34 H 2.540798 4.309468 3.272316 7.156447 3.877478 35 H 2.131460 4.273338 4.339864 9.829951 5.733426 36 H 3.505929 1.078979 2.225230 6.595388 2.949125 37 H 4.840057 2.747628 2.735778 4.542155 2.143062 38 H 6.862497 5.057790 4.644619 2.648245 3.384355 39 H 6.228518 5.917655 4.665140 2.662268 3.420631 40 H 3.816939 4.071180 2.710773 4.585090 2.163578 41 H 4.874570 7.147509 6.289444 9.860398 6.957284 42 H 7.588286 10.005432 9.589080 13.970144 10.615424 43 H 6.442194 8.684798 8.588509 13.605790 9.827328 44 H 3.360068 5.095297 4.958216 9.839092 6.093181 45 H 2.510507 3.871570 3.460508 8.062935 4.417278 46 H 2.776690 4.846224 4.222835 8.640476 5.144169 47 H 2.715449 4.542890 4.438307 9.496044 5.646222 48 H 3.455271 5.750762 5.434788 10.303444 6.582699 21 22 23 24 25 21 C 0.000000 22 C 1.366013 0.000000 23 C 2.389061 1.389968 0.000000 24 C 2.779412 2.418704 1.402035 0.000000 25 C 2.405910 2.776535 2.407880 1.389414 0.000000 26 C 8.033178 9.074856 9.060105 7.970651 6.746192 27 C 8.724959 9.640274 9.431215 8.225790 7.120862 28 C 10.090462 11.008439 10.780546 9.555823 8.472372 29 C 10.825444 11.839566 11.739149 10.574264 9.412609 30 C 10.283235 11.392733 11.453571 10.387757 9.141670 31 C 8.917382 10.048032 10.165173 9.150017 7.874739 32 H 7.808453 8.239377 7.947394 7.160705 6.660285 33 H 9.060164 10.002990 10.053811 9.146350 8.092360 34 H 5.198553 6.073552 5.917084 4.796909 3.612916 35 H 6.826011 8.085124 8.434451 7.598097 6.218748 36 H 2.944985 4.244463 5.273407 5.308135 4.313774 37 H 1.077945 2.104694 3.356447 3.856986 3.389637 38 H 2.127343 1.077250 2.133725 3.389845 3.853700 39 H 3.860960 3.397231 2.156370 1.081621 2.154235 40 H 3.389812 3.861610 3.394089 2.147081 1.085105 41 H 8.295609 9.100156 8.759983 7.498681 6.491657 42 H 11.902041 12.906366 12.779462 11.594525 10.453380 43 H 10.992008 12.152023 12.298109 11.282684 10.005536 44 H 7.049483 8.195176 8.525646 7.769240 6.530323 45 H 5.363310 6.452141 6.758432 6.048353 4.851150 46 H 6.490656 7.475342 7.376010 6.230995 4.991634 47 H 6.837730 7.984992 8.156510 7.204777 5.887153 48 H 7.878607 8.976013 8.998421 7.900433 6.609867 26 27 28 29 30 26 C 0.000000 27 C 1.386103 0.000000 28 C 2.386393 1.369007 0.000000 29 C 2.801593 2.407478 1.378186 0.000000 30 C 2.425225 2.774387 2.381265 1.395566 0.000000 31 C 1.382701 2.375212 2.723841 2.400486 1.389517 32 H 5.613298 5.568089 6.385776 7.173269 7.214218 33 H 3.070602 3.489782 3.870270 3.913597 3.535063 34 H 3.176566 3.567129 4.935040 5.823833 5.598737 35 H 2.725269 4.002462 4.938022 4.980554 4.017566 36 H 7.274414 8.307203 9.573059 9.975163 9.134976 37 H 8.323230 9.152598 10.501938 11.122244 10.456067 38 H 10.042427 10.653400 12.022168 12.821626 12.327345 39 H 8.218054 8.293089 9.574330 10.686139 10.639883 40 H 5.937536 6.193770 7.525225 8.519077 8.343963 41 H 2.128985 1.076036 2.130898 3.380381 3.850347 42 H 3.882416 3.378507 2.135445 1.081140 2.168057 43 H 3.391402 3.857092 3.380428 2.173675 1.083295 44 H 2.728066 3.961227 4.875539 4.921760 3.988143 45 H 3.440669 4.460493 5.665969 6.082496 5.379082 46 H 3.295476 3.630708 4.711408 5.419866 5.203682 47 H 3.968333 4.685338 5.589756 5.911617 5.358724 48 H 2.638377 3.147213 3.880117 4.200685 3.828805 31 32 33 34 35 31 C 0.000000 32 H 6.479345 0.000000 33 H 3.088032 4.144386 0.000000 34 H 4.402966 4.819346 4.829511 0.000000 35 H 2.743383 7.111066 4.795196 3.567128 0.000000 36 H 7.768550 8.679965 8.550543 5.347462 5.215743 37 H 9.070585 8.290303 9.255618 5.731753 6.831813 38 H 10.968489 9.003433 10.845560 7.092435 8.943984 39 H 9.475312 7.195586 9.415211 5.074936 8.150976 40 H 7.135061 6.276178 7.492185 2.812320 5.687295 41 H 3.350807 5.182181 4.014091 3.107658 4.490297 42 H 3.393615 7.948137 4.668697 6.871627 5.985298 43 H 2.135282 8.016072 4.085288 6.522085 4.479531 44 H 2.755297 5.182370 2.762723 3.651995 2.569279 45 H 4.052191 4.595282 3.830005 2.546146 3.030638 46 H 4.214846 7.280278 6.144758 2.679954 3.075329 47 H 4.374254 8.510477 6.789359 3.957231 2.528752 48 H 3.046473 7.802410 5.667085 3.782353 2.495487 36 37 38 39 40 36 H 0.000000 37 H 2.319855 0.000000 38 H 4.695785 2.427967 0.000000 39 H 6.324604 4.938427 4.279549 0.000000 40 H 4.791284 4.289800 4.938795 2.484291 0.000000 41 H 8.223233 8.833949 10.136357 7.464210 5.515701 42 H 11.035964 12.203199 13.892956 11.667064 9.540019 43 H 9.621748 11.079603 13.053069 11.588813 9.253270 44 H 5.983577 7.057153 8.993530 8.298379 6.098673 45 H 4.780835 5.471293 7.269043 6.627891 4.539811 46 H 5.858950 6.918049 8.492709 6.472960 4.117606 47 H 5.437027 7.019120 8.907163 7.634849 5.233728 48 H 6.748593 8.151063 9.956816 8.182744 5.778866 41 42 43 44 45 41 H 0.000000 42 H 4.260648 0.000000 43 H 4.933007 2.537661 0.000000 44 H 4.440882 5.915069 4.457731 0.000000 45 H 4.528718 7.136791 6.022961 1.784626 0.000000 46 H 3.466856 6.377476 6.040163 4.754743 4.359716 47 H 4.856340 6.827142 5.938487 4.917590 4.805731 48 H 3.505288 5.098040 4.533656 4.432010 4.725548 46 47 48 46 H 0.000000 47 H 1.778386 0.000000 48 H 1.775998 1.767558 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359479 0.0729489 0.0654478 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.2172126752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.1798457869 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.61D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.027096 -0.003109 0.009621 Rot= 1.000000 0.000185 -0.000188 0.000565 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76215182 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003032405 -0.001427486 0.001910204 2 9 0.006991168 0.001082172 -0.010950925 3 9 0.007365038 -0.001892334 -0.005386996 4 8 -0.005123300 -0.002909619 0.010107939 5 7 0.008946280 0.005276390 0.001136733 6 7 0.016270271 0.015673439 -0.008239785 7 7 0.015718429 -0.004539009 0.013150071 8 7 0.007956474 0.000482803 -0.007214558 9 7 -0.002469977 0.001401557 -0.002137328 10 6 -0.013746899 -0.009886800 0.003666764 11 6 -0.019851104 -0.011498338 0.002228875 12 6 0.000442087 0.005477965 0.000138448 13 6 0.002400301 -0.005380072 0.010272925 14 6 -0.003884011 -0.006667367 0.002476340 15 6 0.004366616 0.001905047 0.003674845 16 6 -0.005600377 0.000661617 -0.001177727 17 6 0.008357719 0.000584036 -0.008151415 18 6 -0.005060810 -0.004185830 0.015975039 19 6 0.006481597 -0.003835512 0.006402598 20 6 0.005649876 0.000386539 -0.018629906 21 6 -0.012920388 0.006746170 -0.005650677 22 6 0.006546096 -0.004364845 0.009102288 23 6 0.007063647 -0.002351481 -0.007130668 24 6 -0.007760892 0.003654197 -0.000750901 25 6 -0.004972315 0.001837057 0.002455768 26 6 -0.000360539 0.001833393 0.000416391 27 6 0.001122758 -0.003623444 0.008334158 28 6 0.000952516 0.002277768 -0.007305686 29 6 -0.010650187 0.005531321 0.001170979 30 6 -0.001140993 -0.000688639 0.003039729 31 6 -0.008574496 0.007023087 -0.004898302 32 1 -0.003378584 -0.000171363 -0.001711517 33 1 -0.005496295 0.003295979 -0.006831050 34 1 -0.001274092 0.004086219 -0.005394168 35 1 0.005207765 -0.004103597 0.001962575 36 1 -0.000370033 -0.000096834 0.000796827 37 1 -0.005231282 0.002379214 0.001536646 38 1 -0.001566571 -0.000002673 0.005377978 39 1 0.001698617 -0.000613861 -0.000956336 40 1 -0.000778564 0.000434251 0.000249089 41 1 0.003465391 -0.002503345 0.001312781 42 1 -0.000232997 0.000867527 -0.001869283 43 1 -0.000197237 0.000557616 -0.001213217 44 1 0.004619075 -0.004322352 0.000812398 45 1 0.001425785 0.001614443 -0.002658295 46 1 -0.002574824 0.001565480 -0.000562657 47 1 -0.002994513 -0.002431055 0.000827355 48 1 0.000131370 0.000860568 0.000285653 ------------------------------------------------------------------- Cartesian Forces: Max 0.019851104 RMS 0.005975498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022284293 RMS 0.004215275 Search for a local minimum. Step number 285 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 186 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 228 229 231 234 236 238 240 241 242 243 244 246 247 249 251 252 253 254 256 257 258 259 260 261 262 263 264 265 266 267 268 270 272 273 274 275 276 277 278 279 280 282 283 284 285 255 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.03481256 RMS(Int)= 0.00020127 Iteration 2 RMS(Cart)= 0.00038107 RMS(Int)= 0.00002046 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29938 -0.00331 0.00000 -0.00742 -0.00742 3.29196 R2 3.25529 -0.00410 0.00000 -0.00919 -0.00920 3.24609 R3 2.58745 -0.01139 0.00000 -0.02556 -0.02556 2.56189 R4 2.51165 0.00931 0.00000 0.02088 0.02088 2.53253 R5 2.65706 -0.00515 0.00000 -0.01155 -0.01155 2.64551 R6 1.85023 -0.00648 0.00000 -0.01454 -0.01454 1.83569 R7 2.55174 -0.00056 0.00000 -0.00125 -0.00119 2.55055 R8 2.57026 -0.01182 0.00000 -0.02653 -0.02648 2.54379 R9 2.72587 -0.00231 0.00000 -0.00519 -0.00519 2.72068 R10 2.53807 -0.02228 0.00000 -0.05000 -0.05002 2.48805 R11 2.58344 -0.00684 0.00000 -0.01535 -0.01542 2.56802 R12 2.45601 0.01493 0.00000 0.03349 0.03347 2.48948 R13 2.45814 -0.00057 0.00000 -0.00127 -0.00127 2.45687 R14 2.58128 0.00363 0.00000 0.00814 0.00814 2.58942 R15 2.19827 -0.00355 0.00000 -0.00797 -0.00797 2.19030 R16 2.05234 -0.00379 0.00000 -0.00850 -0.00850 2.04384 R17 2.02169 0.00936 0.00000 0.02101 0.02101 2.04271 R18 2.92703 0.00159 0.00000 0.00356 0.00356 2.93059 R19 2.08007 -0.00632 0.00000 -0.01419 -0.01419 2.06589 R20 2.07129 -0.00319 0.00000 -0.00717 -0.00717 2.06412 R21 2.93906 0.00378 0.00000 0.00848 0.00848 2.94755 R22 2.82781 0.01967 0.00000 0.04414 0.04414 2.87195 R23 2.90936 -0.00410 0.00000 -0.00920 -0.00920 2.90016 R24 2.85743 -0.00811 0.00000 -0.01819 -0.01819 2.83924 R25 2.08366 -0.00689 0.00000 -0.01546 -0.01546 2.06820 R26 2.07256 -0.00306 0.00000 -0.00687 -0.00687 2.06569 R27 2.05458 0.00393 0.00000 0.00882 0.00882 2.06339 R28 2.06483 -0.00002 0.00000 -0.00005 -0.00005 2.06477 R29 2.61290 -0.00899 0.00000 -0.02016 -0.02017 2.59273 R30 2.03898 0.00088 0.00000 0.00196 0.00196 2.04094 R31 2.81295 -0.01416 0.00000 -0.03176 -0.03176 2.78119 R32 2.68727 0.00633 0.00000 0.01421 0.01421 2.70148 R33 2.62916 0.00687 0.00000 0.01540 0.01541 2.64457 R34 2.67068 -0.00959 0.00000 -0.02151 -0.02153 2.64915 R35 2.58139 0.01798 0.00000 0.04035 0.04037 2.62176 R36 2.03702 0.00590 0.00000 0.01325 0.01325 2.05027 R37 2.62666 0.00940 0.00000 0.02109 0.02111 2.64776 R38 2.03571 0.00557 0.00000 0.01251 0.01251 2.04821 R39 2.64946 0.00075 0.00000 0.00168 0.00168 2.65114 R40 2.62561 -0.00266 0.00000 -0.00597 -0.00599 2.61963 R41 2.04397 0.00202 0.00000 0.00454 0.00454 2.04851 R42 2.05055 -0.00038 0.00000 -0.00085 -0.00085 2.04970 R43 2.61936 0.00845 0.00000 0.01895 0.01900 2.63836 R44 2.61293 0.01532 0.00000 0.03437 0.03440 2.64732 R45 2.58705 0.01646 0.00000 0.03694 0.03696 2.62401 R46 2.03341 0.00444 0.00000 0.00997 0.00997 2.04338 R47 2.60439 0.00870 0.00000 0.01951 0.01949 2.62388 R48 2.63724 -0.00490 0.00000 -0.01099 -0.01104 2.62620 R49 2.04306 0.00201 0.00000 0.00452 0.00452 2.04758 R50 2.62581 -0.00358 0.00000 -0.00804 -0.00806 2.61774 R51 2.04713 0.00090 0.00000 0.00201 0.00201 2.04914 A1 1.56636 -0.00162 0.00000 -0.00364 -0.00364 1.56272 A2 1.88004 -0.00421 0.00000 -0.00945 -0.00945 1.87059 A3 1.90491 0.00241 0.00000 0.00541 0.00551 1.91043 A4 2.08769 0.00235 0.00000 0.00527 0.00522 2.09291 A5 2.28738 -0.00477 0.00000 -0.01071 -0.01076 2.27662 A6 1.77949 0.00471 0.00000 0.01056 0.01063 1.79011 A7 1.78258 0.00147 0.00000 0.00330 0.00317 1.78575 A8 1.97820 -0.00544 0.00000 -0.01220 -0.01219 1.96601 A9 2.00716 0.00096 0.00000 0.00216 0.00210 2.00926 A10 2.12102 -0.00063 0.00000 -0.00141 -0.00137 2.11965 A11 2.15498 -0.00034 0.00000 -0.00076 -0.00072 2.15425 A12 1.95054 -0.00955 0.00000 -0.02143 -0.02141 1.92914 A13 2.12754 0.00458 0.00000 0.01027 0.01026 2.13779 A14 2.20509 0.00498 0.00000 0.01116 0.01115 2.21624 A15 1.94320 0.00228 0.00000 0.00511 0.00511 1.94830 A16 1.91048 -0.00018 0.00000 -0.00040 -0.00040 1.91008 A17 1.86104 -0.00156 0.00000 -0.00351 -0.00351 1.85753 A18 1.93703 -0.00148 0.00000 -0.00332 -0.00332 1.93371 A19 1.91361 0.00034 0.00000 0.00077 0.00077 1.91438 A20 1.89642 0.00058 0.00000 0.00131 0.00131 1.89772 A21 1.92974 -0.00199 0.00000 -0.00448 -0.00445 1.92529 A22 1.94403 -0.00518 0.00000 -0.01162 -0.01161 1.93242 A23 1.85104 0.00396 0.00000 0.00888 0.00888 1.85992 A24 1.90083 0.00436 0.00000 0.00978 0.00978 1.91060 A25 1.91943 -0.00315 0.00000 -0.00707 -0.00710 1.91233 A26 1.91852 0.00189 0.00000 0.00424 0.00427 1.92278 A27 1.93072 0.00273 0.00000 0.00614 0.00613 1.93685 A28 1.92509 -0.00193 0.00000 -0.00433 -0.00432 1.92077 A29 1.88988 0.00002 0.00000 0.00005 0.00005 1.88994 A30 1.92072 -0.00156 0.00000 -0.00351 -0.00350 1.91721 A31 1.90831 -0.00055 0.00000 -0.00123 -0.00124 1.90707 A32 1.88827 0.00129 0.00000 0.00289 0.00289 1.89116 A33 1.91187 0.00032 0.00000 0.00072 0.00072 1.91259 A34 1.93049 0.00023 0.00000 0.00051 0.00051 1.93099 A35 1.93427 -0.00135 0.00000 -0.00302 -0.00302 1.93125 A36 1.90298 -0.00020 0.00000 -0.00044 -0.00044 1.90254 A37 1.89232 0.00039 0.00000 0.00088 0.00088 1.89320 A38 1.89119 0.00062 0.00000 0.00139 0.00139 1.89258 A39 1.97188 0.00297 0.00000 0.00666 0.00667 1.97855 A40 2.12971 0.00242 0.00000 0.00543 0.00543 2.13514 A41 2.18155 -0.00539 0.00000 -0.01209 -0.01210 2.16946 A42 1.91657 0.00243 0.00000 0.00544 0.00544 1.92201 A43 2.11566 -0.00115 0.00000 -0.00257 -0.00257 2.11309 A44 2.25056 -0.00128 0.00000 -0.00287 -0.00286 2.24770 A45 1.99168 0.00166 0.00000 0.00373 0.00373 1.99540 A46 2.10111 -0.00367 0.00000 -0.00823 -0.00823 2.09288 A47 2.19035 0.00200 0.00000 0.00450 0.00450 2.19485 A48 2.12798 -0.00139 0.00000 -0.00312 -0.00311 2.12487 A49 2.09307 -0.00260 0.00000 -0.00583 -0.00583 2.08724 A50 2.06214 0.00399 0.00000 0.00895 0.00894 2.07108 A51 2.12352 -0.00498 0.00000 -0.01117 -0.01115 2.11237 A52 2.09259 0.00174 0.00000 0.00391 0.00391 2.09650 A53 2.06689 0.00323 0.00000 0.00725 0.00724 2.07413 A54 2.09771 -0.00330 0.00000 -0.00740 -0.00737 2.09034 A55 2.10525 0.00108 0.00000 0.00243 0.00242 2.10767 A56 2.08017 0.00221 0.00000 0.00497 0.00495 2.08512 A57 2.09952 0.00047 0.00000 0.00106 0.00105 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0.00000 -0.00004 -0.00004 0.01292 D29 -3.13902 -0.00006 0.00000 -0.00013 -0.00013 -3.13916 D30 0.88337 0.00207 0.00000 0.00464 0.00466 0.88802 D31 3.02483 -0.00279 0.00000 -0.00626 -0.00626 3.01857 D32 -1.15498 0.00032 0.00000 0.00072 0.00071 -1.15427 D33 3.01623 0.00239 0.00000 0.00535 0.00537 3.02159 D34 -1.12550 -0.00247 0.00000 -0.00555 -0.00555 -1.13104 D35 0.97788 0.00064 0.00000 0.00144 0.00142 0.97930 D36 -1.17179 0.00240 0.00000 0.00537 0.00539 -1.16640 D37 0.96967 -0.00246 0.00000 -0.00553 -0.00553 0.96414 D38 3.07305 0.00065 0.00000 0.00145 0.00144 3.07449 D39 -1.00715 -0.00165 0.00000 -0.00369 -0.00369 -1.01083 D40 1.12196 -0.00309 0.00000 -0.00692 -0.00693 1.11504 D41 -3.09802 -0.00262 0.00000 -0.00587 -0.00587 -3.10390 D42 -3.13999 0.00128 0.00000 0.00286 0.00289 -3.13710 D43 -1.01088 -0.00016 0.00000 -0.00037 -0.00035 -1.01123 D44 1.05232 0.00030 0.00000 0.00068 0.00070 1.05302 D45 1.03925 0.00127 0.00000 0.00285 0.00283 1.04209 D46 -3.11482 -0.00017 0.00000 -0.00038 -0.00040 -3.11523 D47 -1.05162 0.00030 0.00000 0.00067 0.00065 -1.05098 D48 -0.03178 -0.00016 0.00000 -0.00036 -0.00034 -0.03212 D49 3.14096 0.00010 0.00000 0.00022 0.00024 3.14120 D50 2.05519 -0.00193 0.00000 -0.00433 -0.00433 2.05086 D51 -1.05526 -0.00167 0.00000 -0.00375 -0.00375 -1.05901 D52 -2.13532 0.00266 0.00000 0.00597 0.00595 -2.12937 D53 1.03741 0.00292 0.00000 0.00655 0.00653 1.04395 D54 1.00276 -0.00112 0.00000 -0.00252 -0.00252 1.00024 D55 3.10082 -0.00102 0.00000 -0.00228 -0.00229 3.09854 D56 -1.08447 -0.00097 0.00000 -0.00219 -0.00219 -1.08666 D57 -1.12892 0.00054 0.00000 0.00120 0.00121 -1.12771 D58 0.96914 0.00064 0.00000 0.00144 0.00144 0.97059 D59 3.06704 0.00068 0.00000 0.00153 0.00154 3.06858 D60 3.08253 0.00024 0.00000 0.00053 0.00053 3.08306 D61 -1.10259 0.00034 0.00000 0.00076 0.00076 -1.10183 D62 0.99530 0.00038 0.00000 0.00086 0.00086 0.99616 D63 2.35812 -0.00046 0.00000 -0.00102 -0.00103 2.35709 D64 -0.79284 -0.00042 0.00000 -0.00094 -0.00094 -0.79378 D65 -1.79006 0.00065 0.00000 0.00146 0.00147 -1.78859 D66 1.34217 0.00069 0.00000 0.00155 0.00156 1.34373 D67 0.29393 -0.00015 0.00000 -0.00034 -0.00034 0.29359 D68 -2.85702 -0.00011 0.00000 -0.00025 -0.00025 -2.85727 D69 -0.01252 -0.00005 0.00000 -0.00011 -0.00011 -0.01263 D70 3.14008 0.00003 0.00000 0.00008 0.00008 3.14016 D71 3.09874 0.00004 0.00000 0.00010 0.00010 3.09883 D72 -0.03184 0.00013 0.00000 0.00028 0.00028 -0.03156 D73 2.88022 0.00009 0.00000 0.00020 0.00020 2.88042 D74 -0.26056 0.00008 0.00000 0.00019 0.00019 -0.26037 D75 -0.27302 0.00003 0.00000 0.00008 0.00008 -0.27295 D76 2.86938 0.00003 0.00000 0.00007 0.00007 2.86945 D77 3.13125 -0.00002 0.00000 -0.00004 -0.00004 3.13121 D78 -0.03148 -0.00002 0.00000 -0.00004 -0.00004 -0.03152 D79 -0.01114 -0.00002 0.00000 -0.00004 -0.00004 -0.01118 D80 3.10931 -0.00002 0.00000 -0.00004 -0.00004 3.10927 D81 -3.13390 0.00004 0.00000 0.00009 0.00009 -3.13381 D82 0.00080 0.00008 0.00000 0.00018 0.00018 0.00098 D83 0.00847 0.00004 0.00000 0.00008 0.00008 0.00856 D84 -3.14001 0.00008 0.00000 0.00017 0.00017 -3.13984 D85 0.00590 -0.00001 0.00000 -0.00003 -0.00003 0.00587 D86 3.13693 -0.00000 0.00000 -0.00001 -0.00001 3.13693 D87 -3.11485 0.00000 0.00000 0.00001 0.00001 -3.11485 D88 0.01618 0.00001 0.00000 0.00003 0.00003 0.01621 D89 3.14079 -0.00001 0.00000 -0.00002 -0.00002 3.14076 D90 0.00226 -0.00001 0.00000 -0.00003 -0.00003 0.00223 D91 0.00960 -0.00001 0.00000 -0.00003 -0.00003 0.00957 D92 -3.12893 -0.00002 0.00000 -0.00004 -0.00004 -3.12897 D93 3.13990 -0.00002 0.00000 -0.00006 -0.00006 3.13984 D94 0.00036 -0.00003 0.00000 -0.00006 -0.00006 0.00031 D95 -0.00474 -0.00002 0.00000 -0.00006 -0.00006 -0.00479 D96 3.13892 -0.00003 0.00000 -0.00006 -0.00006 3.13886 D97 -0.00072 0.00002 0.00000 0.00005 0.00005 -0.00068 D98 -3.13539 -0.00001 0.00000 -0.00003 -0.00003 -3.13542 D99 3.13879 0.00002 0.00000 0.00005 0.00005 3.13884 D100 0.00412 -0.00001 0.00000 -0.00002 -0.00002 0.00410 D101 -3.11039 -0.00021 0.00000 -0.00047 -0.00048 -3.11086 D102 0.01584 -0.00006 0.00000 -0.00014 -0.00014 0.01570 D103 0.00108 -0.00017 0.00000 -0.00039 -0.00039 0.00069 D104 3.12731 -0.00003 0.00000 -0.00006 -0.00005 3.12726 D105 -0.02533 0.00026 0.00000 0.00057 0.00057 -0.02476 D106 3.10787 0.00002 0.00000 0.00005 0.00005 3.10792 D107 -3.13645 0.00041 0.00000 0.00093 0.00093 -3.13552 D108 -0.00325 0.00018 0.00000 0.00040 0.00040 -0.00284 D109 3.14154 0.00006 0.00000 0.00013 0.00013 -3.14151 D110 0.00144 0.00004 0.00000 0.00010 0.00010 0.00154 D111 0.01557 -0.00010 0.00000 -0.00022 -0.00022 0.01534 D112 -3.12453 -0.00012 0.00000 -0.00026 -0.00026 -3.12479 D113 3.14128 0.00004 0.00000 0.00008 0.00008 3.14136 D114 -0.00303 -0.00000 0.00000 -0.00000 -0.00000 -0.00304 D115 -0.00181 0.00005 0.00000 0.00012 0.00012 -0.00169 D116 3.13706 0.00001 0.00000 0.00003 0.00003 3.13710 D117 -0.00032 -0.00004 0.00000 -0.00008 -0.00008 -0.00041 D118 3.14103 -0.00008 0.00000 -0.00018 -0.00018 3.14085 D119 -3.13915 0.00000 0.00000 0.00000 0.00000 -3.13915 D120 0.00220 -0.00004 0.00000 -0.00010 -0.00010 0.00210 D121 3.13605 -0.00023 0.00000 -0.00051 -0.00051 3.13554 D122 0.00288 -0.00007 0.00000 -0.00015 -0.00015 0.00273 D123 -0.00531 -0.00018 0.00000 -0.00041 -0.00041 -0.00572 D124 -3.13848 -0.00002 0.00000 -0.00005 -0.00006 -3.13854 Item Value Threshold Converged? Maximum Force 0.022284 0.000002 NO RMS Force 0.004215 0.000001 NO Maximum Displacement 0.158606 0.000006 NO RMS Displacement 0.034887 0.000004 NO Predicted change in Energy=-3.277253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979686 7.940764 6.653639 2 9 0 -2.050389 10.796645 2.834678 3 9 0 2.352381 9.500528 -0.057760 4 8 0 1.076875 8.404646 4.410295 5 7 0 1.114805 11.124663 5.109821 6 7 0 2.088808 10.819719 5.993000 7 7 0 2.790931 12.423540 4.566757 8 7 0 -0.497437 7.368555 6.474036 9 7 0 3.786215 4.331033 12.002536 10 6 0 3.066692 11.622962 5.629651 11 6 0 1.557311 12.074017 4.264279 12 6 0 -0.121575 10.387084 5.121399 13 6 0 -0.069564 9.169056 4.162920 14 6 0 -1.357124 8.307953 4.346183 15 6 0 -1.338467 7.087136 3.416363 16 6 0 -1.477698 7.859179 5.774976 17 6 0 -2.196717 7.268684 8.026942 18 6 0 -0.873423 7.036078 7.749069 19 6 0 2.994574 4.793393 11.293351 20 6 0 0.114118 6.468371 8.680999 21 6 0 -0.126832 6.400614 10.057878 22 6 0 0.809613 5.851205 10.921607 23 6 0 2.020372 5.361134 10.414579 24 6 0 2.278721 5.431714 9.037454 25 6 0 1.331921 5.980703 8.186654 26 6 0 0.035486 9.655451 2.726924 27 6 0 1.158097 9.339395 1.959389 28 6 0 1.265779 9.816990 0.659998 29 6 0 0.287019 10.612584 0.079492 30 6 0 -0.836061 10.934927 0.831906 31 6 0 -0.944941 10.456606 2.127387 32 1 0 4.011389 11.635887 6.156090 33 1 0 0.947295 12.468774 3.463962 34 1 0 0.974816 8.011794 5.292839 35 1 0 -2.224135 8.931327 4.106391 36 1 0 -2.743878 7.061676 8.934798 37 1 0 -1.048482 6.798382 10.469543 38 1 0 0.620289 5.804843 11.987805 39 1 0 3.216911 5.054526 8.646772 40 1 0 1.527937 6.030666 7.121027 41 1 0 1.942002 8.734096 2.393374 42 1 0 0.409930 10.969131 -0.936287 43 1 0 -1.632677 11.552833 0.432618 44 1 0 -0.945882 11.054501 4.856443 45 1 0 -0.265749 10.041861 6.147619 46 1 0 -0.442437 6.492023 3.610965 47 1 0 -2.220900 6.465222 3.580001 48 1 0 -1.325593 7.400138 2.369603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.858406 0.000000 3 F 8.712443 5.424989 0.000000 4 O 4.658698 4.240755 4.774032 0.000000 5 N 5.411602 3.911819 5.556375 2.808784 0.000000 6 N 5.866383 5.206580 6.198502 3.059663 1.349694 7 N 7.599366 5.393075 5.488396 4.371954 2.188926 8 N 2.553671 5.235302 7.438490 2.794812 4.309148 9 N 9.349774 12.645936 13.199632 9.031998 10.039888 10 C 7.153029 5.888905 6.112414 3.975395 2.080478 11 C 6.586133 4.085454 5.092642 3.703568 1.346115 12 C 4.062147 3.019463 5.807764 2.423224 1.439720 13 C 4.022585 2.887377 4.877482 1.399942 2.474622 14 C 2.844624 2.993134 5.880253 2.436762 3.824583 15 C 3.728570 3.821733 5.613942 2.925339 5.018761 16 C 1.742031 4.195477 7.168287 2.947157 4.222190 17 C 1.717758 6.279134 9.541374 5.008688 5.860405 18 C 2.540623 6.299075 8.799199 4.101713 5.256920 19 C 8.192964 11.534289 12.305171 8.005947 9.047350 20 C 3.981175 7.589369 9.516811 4.786959 5.952793 21 C 4.701030 8.671781 10.866559 6.112304 6.952810 22 C 6.077878 9.901284 11.672369 6.999192 7.853621 23 C 6.767550 10.176972 11.265642 6.797395 7.885351 24 C 6.295137 9.273516 9.964115 5.629686 7.013606 25 C 4.978145 7.954682 9.022242 4.494601 5.997863 26 C 5.239323 2.380086 3.625806 2.341525 3.000285 27 C 6.411973 3.630990 2.349717 2.624365 3.621364 28 C 7.580761 4.084842 1.340160 4.011873 4.640445 29 C 7.812130 3.617790 2.349730 4.924907 5.123638 30 C 6.888593 2.346234 3.607654 4.781894 4.705576 31 C 5.563866 1.355693 4.069556 3.675588 3.685617 32 H 7.923169 6.962848 6.776725 4.701073 3.121894 33 H 6.789557 3.489716 4.815317 4.174862 2.131560 34 H 4.182691 4.790596 5.722143 0.971408 3.121385 35 H 2.835585 2.264255 6.213585 3.356549 4.118995 36 H 2.456031 7.186264 10.620073 6.072302 6.784375 37 H 4.426704 8.676467 11.388221 6.619042 7.219636 38 H 6.780509 10.762451 12.718249 8.024095 8.709288 39 H 7.120447 9.720948 9.812402 5.809544 7.333174 40 H 4.917885 7.341101 8.015898 3.631433 5.492215 41 H 6.557609 4.515312 2.600747 2.219223 3.711893 42 H 8.846891 4.505896 2.588768 5.967188 6.089045 43 H 7.318645 2.552684 4.509226 5.751058 5.441344 44 H 4.130572 2.318180 6.119049 3.363380 2.077392 45 H 3.469311 3.837996 6.756802 2.738869 2.038483 46 H 4.218335 4.660247 5.506510 2.570090 5.112038 47 H 3.492883 4.398387 6.584929 3.914853 5.931077 48 H 4.623988 3.503981 4.881723 3.308370 5.228425 6 7 8 9 10 6 N 0.000000 7 N 2.258182 0.000000 8 N 4.339423 6.324868 0.000000 9 N 9.005485 11.034948 7.624994 0.000000 10 C 1.316617 1.358938 5.613911 9.711005 0.000000 11 C 2.200960 1.317375 5.589847 11.171501 2.084688 12 C 2.415088 3.596869 3.329027 9.964770 3.456988 13 C 3.276041 4.351687 2.960766 9.986645 4.243708 14 C 4.571150 5.847484 2.479776 10.044380 5.675097 15 C 5.684843 6.844891 3.183691 10.372118 6.699088 16 C 4.640290 6.365091 1.300119 8.884768 5.902429 17 C 5.925579 7.963796 2.304136 7.760839 7.239491 18 C 5.116105 7.251161 1.370260 6.864509 6.407491 19 C 8.076555 10.173873 6.484705 1.159058 8.872751 20 C 5.482606 7.717276 2.460694 5.393062 6.678191 21 C 6.400061 8.656870 3.730708 4.834956 7.555178 22 C 7.114327 9.354429 4.877665 3.512761 8.149380 23 C 7.025040 9.201541 5.088907 2.588614 7.949894 24 C 6.191556 8.314753 4.246118 3.503676 7.110948 25 C 5.366663 7.532763 2.864566 4.827622 6.432945 26 C 4.029751 4.317381 4.422076 11.333771 4.635206 27 C 4.396316 4.356199 5.196831 11.526296 4.725276 28 C 5.488511 4.937911 6.550329 12.849183 5.585900 29 C 6.185379 5.448365 7.213133 13.923406 6.289015 30 C 5.933382 5.414809 6.683361 13.775334 6.222800 31 C 4.927316 4.876074 5.350671 12.546914 5.451554 32 H 2.095006 2.153113 6.216167 9.359088 1.081553 33 H 3.227765 2.148767 6.095903 12.132170 3.146022 34 H 3.100910 4.825865 1.994120 8.153037 4.186875 35 H 5.072159 6.128489 3.321068 10.937830 6.128465 36 H 6.792048 8.857961 3.346045 7.714243 8.092716 37 H 6.786249 9.012568 4.073429 5.640229 7.977205 38 H 7.952560 10.177956 5.839191 3.492194 8.958880 39 H 6.446129 8.433882 4.885888 3.479756 7.229796 40 H 4.951974 6.999163 2.512107 5.640719 5.988802 41 H 4.162773 4.365349 4.946451 10.729590 4.481514 42 H 7.131337 6.169924 8.288568 14.929059 7.113186 43 H 6.730880 6.116988 7.436107 14.675892 7.007007 44 H 3.249035 3.990233 4.050175 10.893320 4.125743 45 H 2.484533 4.185069 2.703109 9.127543 3.724693 46 H 5.550698 6.822837 2.994747 9.642087 6.535719 47 H 6.584663 7.848165 3.487373 10.563110 7.665637 48 H 6.039923 6.856225 4.187268 11.328874 6.910306 11 12 13 14 15 11 C 0.000000 12 C 2.529635 0.000000 13 C 3.331035 1.550800 0.000000 14 C 4.762759 2.539749 1.559774 0.000000 15 C 5.828676 3.908661 2.549872 1.534701 0.000000 16 C 5.409098 2.942199 2.509451 1.502459 2.485656 17 C 7.165304 4.740550 4.802797 3.915735 4.693292 18 C 6.590376 4.324253 4.249264 3.664869 4.357891 19 C 10.221598 8.893411 8.909456 8.919223 9.278116 20 C 7.281036 5.299304 5.266922 4.933482 5.496295 21 C 8.281885 6.345140 6.512916 6.146139 6.785948 22 C 9.143438 7.421842 7.580299 7.346194 7.903826 23 C 9.116107 7.606961 7.612577 7.544312 7.952100 24 C 8.211201 6.756671 6.575959 6.595464 6.886300 25 C 7.250124 5.560992 5.321671 5.234144 5.577708 26 C 3.244821 2.508678 1.519770 2.525295 2.993211 27 C 3.598617 3.568406 2.528184 3.617595 3.664461 28 C 4.262628 4.706789 3.804396 4.769149 4.672446 29 C 4.611059 5.063459 4.345723 5.120467 5.119150 30 C 4.336697 4.382964 3.847269 4.418444 4.662331 31 C 3.666550 3.105941 2.562707 3.116033 3.629001 32 H 3.129442 4.439762 5.168381 6.570528 7.537784 33 H 1.080954 2.867580 3.522880 4.837467 5.847135 34 H 4.230708 2.621730 1.925279 2.534129 3.118882 35 H 4.919427 2.751405 2.168384 1.094442 2.159070 36 H 8.089347 5.698844 5.862066 4.952947 5.694642 37 H 8.551478 6.506965 6.808220 6.314238 7.065042 38 H 9.991667 8.288234 8.545329 8.280707 8.885416 39 H 8.440010 7.211791 6.916300 7.071185 7.227735 40 H 6.684606 5.069298 4.599119 4.605363 4.801763 41 H 3.847511 3.799058 2.714200 3.857368 3.810572 42 H 5.439038 6.108751 5.428822 6.173236 6.088706 43 H 5.012911 5.062318 4.694771 5.091283 5.378823 44 H 2.766956 1.093220 2.191760 2.823652 4.238860 45 H 3.316650 1.092287 2.176994 2.728132 4.164238 46 H 5.965271 4.189972 2.758658 2.162128 1.093114 47 H 6.797183 4.707874 3.504106 2.174581 1.091900 48 H 5.809137 4.236023 2.814723 2.175315 1.092632 16 17 18 19 20 16 C 0.000000 17 C 2.436601 0.000000 18 C 2.222541 1.372016 0.000000 19 C 7.736455 6.614076 5.705521 0.000000 20 C 3.593494 2.531453 1.471741 4.234024 0.000000 21 C 4.721812 3.026991 2.508349 3.721925 1.399444 22 C 5.979262 4.407535 3.781737 2.455853 2.425888 23 C 6.324764 5.208013 4.276029 1.429560 2.804474 24 C 5.535977 4.942180 3.764297 2.451320 2.426360 25 C 4.151966 3.759746 2.483715 3.718291 1.401871 26 C 3.847979 6.226522 5.736651 10.284915 6.753863 27 C 4.867973 7.235870 6.553834 10.543322 7.383273 28 C 6.125577 8.529631 7.909778 11.886693 8.767898 29 C 6.567648 8.972879 8.541688 12.920699 9.549362 30 C 5.857121 8.189094 7.940376 12.721401 9.080817 31 C 4.509474 6.821622 6.580914 11.471994 7.744511 32 H 6.673743 7.817489 6.896174 8.616559 6.947453 33 H 5.698223 7.599114 7.154812 11.153572 7.994779 34 H 2.504111 4.252782 3.225070 7.102371 3.821333 35 H 2.119161 4.258621 4.322672 9.798460 5.697422 36 H 3.496241 1.080019 2.214771 6.605884 2.929943 37 H 4.832026 2.739695 2.736444 4.587477 2.158573 38 H 6.871761 5.076100 4.659828 2.672550 3.410490 39 H 6.176784 5.881672 4.632845 2.668708 3.409906 40 H 3.766850 4.028203 2.678025 4.592402 2.150345 41 H 4.888257 7.142375 6.284374 9.790130 6.928846 42 H 7.633871 10.041284 9.620359 13.942172 10.622454 43 H 6.496759 8.737609 8.631801 13.603566 9.845752 44 H 3.366989 5.094022 4.951794 9.806246 6.064934 45 H 2.524239 3.866653 3.459573 8.040814 4.396834 46 H 2.761127 4.814722 4.195909 8.585887 5.100545 47 H 2.704326 4.519006 4.418450 9.460018 5.610035 48 H 3.439538 5.725524 5.410698 10.251451 6.540236 21 22 23 24 25 21 C 0.000000 22 C 1.387374 0.000000 23 C 2.412102 1.401136 0.000000 24 C 2.786883 2.425754 1.402925 0.000000 25 C 2.409516 2.787391 2.412775 1.386247 0.000000 26 C 8.022668 9.067767 9.026681 7.918008 6.707694 27 C 8.710511 9.623423 9.384046 8.162400 7.077419 28 C 10.096096 11.010730 10.750624 9.509914 8.448196 29 C 10.838826 11.853071 11.721615 10.538186 9.395329 30 C 10.304444 11.417292 11.447882 10.359452 9.128899 31 C 8.945002 10.080996 10.170273 9.131843 7.869722 32 H 7.730259 8.150097 7.840370 7.056639 6.579046 33 H 9.025301 9.971342 9.999056 9.075061 8.034104 34 H 5.149284 6.031457 5.861007 4.730658 3.553452 35 H 6.798779 8.070809 8.399723 7.539124 6.164435 36 H 2.923567 4.247346 5.270642 5.281459 4.282564 37 H 1.084955 2.134016 3.389184 3.871555 3.398015 38 H 2.153544 1.083868 2.152242 3.405024 3.871188 39 H 3.870890 3.406561 2.156584 1.084022 2.150047 40 H 3.391197 3.872029 3.396800 2.143622 1.084656 41 H 8.274650 9.073265 8.701882 7.427174 6.443250 42 H 11.917682 12.921400 12.762653 11.559882 10.438512 43 H 11.020824 12.185739 12.301278 11.261009 9.998127 44 H 7.027407 8.181826 8.491523 7.713278 6.482447 45 H 5.344915 6.442746 6.733684 6.006574 4.816972 46 H 6.455281 7.444714 7.323490 6.162446 4.934240 47 H 6.808244 7.966191 8.119042 7.148323 5.837683 48 H 7.845104 8.949586 8.948445 7.831093 6.550974 26 27 28 29 30 26 C 0.000000 27 C 1.396157 0.000000 28 C 2.410789 1.388564 0.000000 29 C 2.826352 2.431830 1.388499 0.000000 30 C 2.446988 2.791703 2.386853 1.389726 0.000000 31 C 1.400904 2.387289 2.729400 2.394979 1.385250 32 H 5.611515 5.570229 6.407323 7.200217 7.234366 33 H 3.047852 3.478676 3.872416 3.916125 3.529980 34 H 3.188709 3.592771 4.980623 5.866529 5.632398 35 H 2.744663 4.026864 4.984128 5.034723 4.082085 36 H 7.279439 8.310821 9.599033 10.010581 9.181433 37 H 8.323820 9.151419 10.521168 11.148312 10.490004 38 H 10.046546 10.646663 12.034667 12.846531 12.364983 39 H 8.144605 8.204872 9.501397 10.624245 10.586683 40 H 5.888516 6.142229 7.493322 8.492177 8.318252 41 H 2.143584 1.081312 2.152795 3.409066 3.872915 42 H 3.909614 3.405985 2.146633 1.083532 2.163370 43 H 3.412721 3.875404 3.386134 2.166564 1.084360 44 H 2.730435 3.970042 4.902350 4.953240 4.027810 45 H 3.455605 4.479069 5.701765 6.119921 5.420298 46 H 3.319220 3.660183 4.762522 5.475621 5.255236 47 H 3.999573 4.722804 5.649576 5.978615 5.426608 48 H 2.658318 3.177689 3.934353 4.262034 3.885729 31 32 33 34 35 31 C 0.000000 32 H 6.495103 0.000000 33 H 3.068519 4.162923 0.000000 34 H 4.436514 4.806249 4.817698 0.000000 35 H 2.807004 7.099132 4.794186 3.533623 0.000000 36 H 7.816813 8.618484 8.531794 5.291056 5.203772 37 H 9.109604 8.222508 9.231178 5.688969 6.813319 38 H 11.014385 8.916812 10.824547 7.058250 8.943285 39 H 9.434292 7.081597 9.326509 5.002129 8.077725 40 H 7.116214 6.206218 7.427012 2.751923 5.619601 41 H 3.372273 5.182739 4.010413 3.140711 4.508883 42 H 3.388873 7.982285 4.679730 6.918594 6.043141 43 H 2.132355 8.038688 4.084635 6.554367 4.551782 44 H 2.793783 5.157677 2.742862 3.624581 2.589281 45 H 4.098241 4.564526 3.816202 2.528007 3.038943 46 H 4.262796 7.264542 6.137957 2.673390 3.061062 47 H 4.435009 8.497849 6.789224 3.941865 2.521660 48 H 3.089589 7.795026 5.661688 3.769790 2.483617 36 37 38 39 40 36 H 0.000000 37 H 2.301984 0.000000 38 H 4.713608 2.465165 0.000000 39 H 6.296238 4.955513 4.297432 0.000000 40 H 4.754067 4.294169 4.955840 2.476567 0.000000 41 H 8.218558 8.826919 10.118328 7.366792 5.461748 42 H 11.074883 12.231724 13.919277 11.605892 9.516233 43 H 9.679479 11.121418 13.101053 11.542046 9.231393 44 H 5.984014 7.044997 8.992671 8.227707 6.040451 45 H 4.773992 5.460024 7.269468 6.576337 4.500502 46 H 5.827893 6.892114 8.471898 6.388786 4.051637 47 H 5.413235 6.996524 8.899417 7.565185 5.175083 48 H 6.725168 8.126988 9.941893 8.095622 5.709126 41 42 43 44 45 41 H 0.000000 42 H 4.292932 0.000000 43 H 4.956629 2.527223 0.000000 44 H 4.448692 5.949894 4.504469 0.000000 45 H 4.547391 7.176217 6.067352 1.776276 0.000000 46 H 3.492130 6.438053 6.093468 4.756141 4.366598 47 H 4.887293 6.899517 6.011307 4.931172 4.817429 48 H 3.529474 5.165139 4.592503 4.436544 4.730262 46 47 48 46 H 0.000000 47 H 1.778934 0.000000 48 H 1.773589 1.772205 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2343725 0.0732387 0.0656277 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.2596164493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3130.2222645949 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.017132 0.004689 -0.011633 Rot= 1.000000 -0.000205 0.000080 -0.000342 Ang= -0.05 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76720420 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001132202 -0.000309278 0.000086338 2 9 0.000934846 -0.000214041 -0.000501649 3 9 -0.001479078 0.000382559 0.001173270 4 8 -0.001084591 0.000567743 0.000143995 5 7 0.002657363 -0.001490025 0.003952543 6 7 -0.003165417 -0.003335006 0.002238426 7 7 0.000787583 0.000443212 -0.000523703 8 7 0.003988557 0.000040859 -0.003204338 9 7 0.004290771 -0.002574323 0.004006913 10 6 -0.000229603 0.002091769 -0.002386958 11 6 -0.000351721 0.000829424 -0.000754035 12 6 0.000911423 0.001216680 -0.000842796 13 6 -0.000048556 -0.000193968 -0.000807446 14 6 -0.000154675 -0.002684760 -0.000201678 15 6 0.001028296 0.000605692 0.001499909 16 6 -0.004356967 0.000675554 -0.000332375 17 6 -0.000048613 0.000919969 -0.003214759 18 6 -0.001032962 -0.002136251 0.007812940 19 6 -0.004478855 0.002618723 -0.003498625 20 6 0.001731693 -0.000051632 -0.002957712 21 6 0.000350780 -0.000508631 0.002499324 22 6 0.000135764 0.000281245 -0.002646218 23 6 0.000417562 0.000086384 -0.002311866 24 6 -0.002515912 0.000872538 0.001811549 25 6 0.000798173 -0.000430255 -0.000144630 26 6 -0.001708922 0.003370109 -0.003934635 27 6 -0.002224023 0.002108383 -0.001204644 28 6 -0.000362087 0.000075867 0.000079307 29 6 0.001923528 -0.001295199 0.000566973 30 6 -0.001034654 -0.000219801 0.001870153 31 6 0.003062286 -0.002362802 0.001888470 32 1 -0.000035928 0.000340119 -0.000421608 33 1 0.000338245 0.000589160 -0.000576708 34 1 -0.000736903 0.000012962 0.001536695 35 1 0.000542471 0.000093068 0.000073002 36 1 0.000022996 -0.000000410 0.000164827 37 1 -0.000337423 0.000240749 0.000154813 38 1 -0.000674561 0.000221802 0.000505648 39 1 0.000426146 -0.000131962 -0.000228183 40 1 -0.000277496 0.000178997 0.000090370 41 1 0.000798108 -0.000488831 -0.000070893 42 1 0.000236903 -0.000018700 -0.000362610 43 1 0.000037759 0.000025411 -0.000232395 44 1 0.000386758 -0.001013437 -0.000516286 45 1 0.000518939 0.000404268 -0.000384538 46 1 -0.000650995 0.000214317 -0.000219880 47 1 -0.000557699 -0.000560513 0.000283349 48 1 0.000088491 0.000512264 0.000042356 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812940 RMS 0.001691566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006409296 RMS 0.000956705 Search for a local minimum. Step number 286 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 187 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 228 229 231 234 236 238 240 241 242 243 244 246 247 249 251 252 253 254 256 257 258 259 260 261 262 263 264 265 266 267 268 270 272 273 274 275 276 277 278 279 280 282 283 284 285 286 255 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01950050 RMS(Int)= 0.00012204 Iteration 2 RMS(Cart)= 0.00023825 RMS(Int)= 0.00001204 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29196 -0.00158 0.00000 -0.01232 -0.01233 3.27963 R2 3.24609 -0.00070 0.00000 -0.00545 -0.00545 3.24064 R3 2.56189 -0.00108 0.00000 -0.00841 -0.00841 2.55348 R4 2.53253 -0.00192 0.00000 -0.01496 -0.01496 2.51757 R5 2.64551 -0.00151 0.00000 -0.01179 -0.01179 2.63371 R6 1.83569 0.00147 0.00000 0.01145 0.01145 1.84715 R7 2.55055 -0.00130 0.00000 -0.01018 -0.01015 2.54041 R8 2.54379 0.00215 0.00000 0.01675 0.01677 2.56056 R9 2.72068 -0.00028 0.00000 -0.00220 -0.00220 2.71848 R10 2.48805 0.00342 0.00000 0.02669 0.02669 2.51473 R11 2.56802 -0.00039 0.00000 -0.00305 -0.00308 2.56494 R12 2.48948 -0.00099 0.00000 -0.00775 -0.00777 2.48171 R13 2.45687 0.00202 0.00000 0.01577 0.01577 2.47264 R14 2.58942 0.00327 0.00000 0.02555 0.02556 2.61498 R15 2.19030 0.00641 0.00000 0.05000 0.05000 2.24030 R16 2.04384 -0.00023 0.00000 -0.00181 -0.00181 2.04203 R17 2.04271 0.00045 0.00000 0.00352 0.00352 2.04623 R18 2.93059 -0.00014 0.00000 -0.00108 -0.00108 2.92950 R19 2.06589 -0.00079 0.00000 -0.00613 -0.00613 2.05976 R20 2.06412 -0.00056 0.00000 -0.00435 -0.00435 2.05977 R21 2.94755 0.00112 0.00000 0.00877 0.00877 2.95631 R22 2.87195 0.00114 0.00000 0.00887 0.00887 2.88082 R23 2.90016 -0.00159 0.00000 -0.01240 -0.01240 2.88776 R24 2.83924 -0.00130 0.00000 -0.01014 -0.01014 2.82910 R25 2.06820 -0.00039 0.00000 -0.00306 -0.00306 2.06514 R26 2.06569 -0.00069 0.00000 -0.00538 -0.00538 2.06030 R27 2.06339 0.00081 0.00000 0.00634 0.00634 2.06973 R28 2.06477 0.00011 0.00000 0.00083 0.00083 2.06561 R29 2.59273 -0.00008 0.00000 -0.00061 -0.00060 2.59213 R30 2.04094 0.00013 0.00000 0.00099 0.00099 2.04193 R31 2.78119 -0.00212 0.00000 -0.01654 -0.01654 2.76465 R32 2.70148 0.00017 0.00000 0.00130 0.00130 2.70278 R33 2.64457 0.00052 0.00000 0.00409 0.00408 2.64865 R34 2.64915 -0.00078 0.00000 -0.00611 -0.00612 2.64304 R35 2.62176 -0.00244 0.00000 -0.01905 -0.01905 2.60271 R36 2.05027 0.00043 0.00000 0.00338 0.00338 2.05365 R37 2.64776 -0.00050 0.00000 -0.00387 -0.00386 2.64390 R38 2.04821 0.00061 0.00000 0.00473 0.00473 2.05294 R39 2.65114 -0.00177 0.00000 -0.01377 -0.01377 2.63738 R40 2.61963 -0.00120 0.00000 -0.00937 -0.00937 2.61026 R41 2.04851 0.00050 0.00000 0.00388 0.00388 2.05238 R42 2.04970 -0.00013 0.00000 -0.00102 -0.00102 2.04868 R43 2.63836 -0.00173 0.00000 -0.01347 -0.01346 2.62489 R44 2.64732 -0.00496 0.00000 -0.03866 -0.03866 2.60867 R45 2.62401 -0.00219 0.00000 -0.01706 -0.01705 2.60695 R46 2.04338 0.00082 0.00000 0.00643 0.00643 2.04981 R47 2.62388 -0.00238 0.00000 -0.01854 -0.01854 2.60534 R48 2.62620 0.00056 0.00000 0.00437 0.00436 2.63056 R49 2.04758 0.00036 0.00000 0.00281 0.00281 2.05039 R50 2.61774 -0.00112 0.00000 -0.00876 -0.00877 2.60898 R51 2.04914 0.00007 0.00000 0.00057 0.00057 2.04971 A1 1.56272 -0.00001 0.00000 -0.00005 -0.00009 1.56263 A2 1.87059 -0.00148 0.00000 -0.01158 -0.01158 1.85901 A3 1.91043 0.00155 0.00000 0.01207 0.01212 1.92255 A4 2.09291 0.00080 0.00000 0.00621 0.00619 2.09910 A5 2.27662 -0.00235 0.00000 -0.01832 -0.01835 2.25827 A6 1.79011 -0.00264 0.00000 -0.02058 -0.02053 1.76958 A7 1.78575 -0.00090 0.00000 -0.00706 -0.00712 1.77863 A8 1.96601 -0.00126 0.00000 -0.00982 -0.00981 1.95620 A9 2.00926 0.00195 0.00000 0.01518 0.01516 2.02441 A10 2.11965 -0.00047 0.00000 -0.00367 -0.00366 2.11598 A11 2.15425 -0.00147 0.00000 -0.01150 -0.01149 2.14277 A12 1.92914 0.00005 0.00000 0.00039 0.00039 1.92953 A13 2.13779 0.00076 0.00000 0.00592 0.00592 2.14371 A14 2.21624 -0.00081 0.00000 -0.00630 -0.00630 2.20994 A15 1.94830 0.00105 0.00000 0.00821 0.00821 1.95651 A16 1.91008 0.00024 0.00000 0.00185 0.00187 1.91195 A17 1.85753 -0.00075 0.00000 -0.00586 -0.00587 1.85166 A18 1.93371 -0.00117 0.00000 -0.00912 -0.00912 1.92458 A19 1.91438 0.00026 0.00000 0.00206 0.00207 1.91645 A20 1.89772 0.00038 0.00000 0.00299 0.00299 1.90071 A21 1.92529 -0.00076 0.00000 -0.00596 -0.00591 1.91938 A22 1.93242 -0.00135 0.00000 -0.01053 -0.01052 1.92190 A23 1.85992 0.00182 0.00000 0.01416 0.01415 1.87407 A24 1.91060 0.00170 0.00000 0.01328 0.01328 1.92389 A25 1.91233 -0.00152 0.00000 -0.01186 -0.01185 1.90048 A26 1.92278 0.00007 0.00000 0.00057 0.00061 1.92340 A27 1.93685 0.00063 0.00000 0.00492 0.00492 1.94177 A28 1.92077 -0.00005 0.00000 -0.00040 -0.00039 1.92038 A29 1.88994 -0.00035 0.00000 -0.00273 -0.00273 1.88720 A30 1.91721 -0.00074 0.00000 -0.00576 -0.00575 1.91146 A31 1.90707 0.00008 0.00000 0.00059 0.00059 1.90766 A32 1.89116 0.00044 0.00000 0.00344 0.00343 1.89460 A33 1.91259 0.00039 0.00000 0.00304 0.00304 1.91563 A34 1.93099 0.00006 0.00000 0.00043 0.00043 1.93142 A35 1.93125 -0.00077 0.00000 -0.00601 -0.00601 1.92523 A36 1.90254 -0.00018 0.00000 -0.00142 -0.00143 1.90111 A37 1.89320 0.00015 0.00000 0.00116 0.00116 1.89436 A38 1.89258 0.00037 0.00000 0.00286 0.00286 1.89544 A39 1.97855 0.00099 0.00000 0.00775 0.00774 1.98629 A40 2.13514 0.00099 0.00000 0.00768 0.00769 2.14283 A41 2.16946 -0.00198 0.00000 -0.01544 -0.01543 2.15402 A42 1.92201 0.00144 0.00000 0.01120 0.01121 1.93322 A43 2.11309 -0.00063 0.00000 -0.00490 -0.00490 2.10819 A44 2.24770 -0.00081 0.00000 -0.00630 -0.00630 2.24140 A45 1.99540 -0.00116 0.00000 -0.00908 -0.00906 1.98635 A46 2.09288 -0.00133 0.00000 -0.01038 -0.01039 2.08249 A47 2.19485 0.00249 0.00000 0.01946 0.01945 2.21429 A48 2.12487 -0.00103 0.00000 -0.00802 -0.00802 2.11685 A49 2.08724 0.00037 0.00000 0.00285 0.00286 2.09010 A50 2.07108 0.00066 0.00000 0.00517 0.00516 2.07624 A51 2.11237 -0.00083 0.00000 -0.00646 -0.00646 2.10591 A52 2.09650 0.00039 0.00000 0.00306 0.00306 2.09956 A53 2.07413 0.00044 0.00000 0.00339 0.00340 2.07752 A54 2.09034 0.00044 0.00000 0.00346 0.00346 2.09381 A55 2.10767 -0.00086 0.00000 -0.00673 -0.00673 2.10094 A56 2.08512 0.00042 0.00000 0.00327 0.00327 2.08839 A57 2.10057 -0.00086 0.00000 -0.00673 -0.00674 2.09383 A58 2.09197 0.00078 0.00000 0.00612 0.00612 2.09809 A59 2.09064 0.00008 0.00000 0.00061 0.00062 2.09126 A60 2.09048 0.00043 0.00000 0.00338 0.00338 2.09386 A61 2.08937 -0.00016 0.00000 -0.00123 -0.00123 2.08814 A62 2.10333 -0.00028 0.00000 -0.00215 -0.00215 2.10118 A63 2.11140 -0.00079 0.00000 -0.00616 -0.00617 2.10524 A64 2.07992 0.00008 0.00000 0.00059 0.00060 2.08051 A65 2.09184 0.00071 0.00000 0.00557 0.00557 2.09742 A66 2.09737 0.00123 0.00000 0.00958 0.00957 2.10694 A67 2.14008 -0.00150 0.00000 -0.01168 -0.01168 2.12839 A68 2.04533 0.00027 0.00000 0.00209 0.00210 2.04743 A69 2.09317 0.00030 0.00000 0.00235 0.00236 2.09553 A70 2.08174 0.00030 0.00000 0.00237 0.00237 2.08410 A71 2.10818 -0.00060 0.00000 -0.00471 -0.00472 2.10346 A72 2.07469 -0.00027 0.00000 -0.00213 -0.00213 2.07256 A73 2.07479 0.00017 0.00000 0.00136 0.00136 2.07615 A74 2.13370 0.00010 0.00000 0.00077 0.00077 2.13447 A75 2.06713 -0.00071 0.00000 -0.00552 -0.00553 2.06160 A76 2.09500 0.00011 0.00000 0.00085 0.00086 2.09586 A77 2.12105 0.00060 0.00000 0.00466 0.00467 2.12572 A78 2.08260 -0.00046 0.00000 -0.00358 -0.00360 2.07901 A79 2.12527 0.00000 0.00000 0.00002 0.00003 2.12530 A80 2.07531 0.00046 0.00000 0.00356 0.00357 2.07888 A81 2.08384 -0.00030 0.00000 -0.00232 -0.00232 2.08152 A82 2.05487 -0.00020 0.00000 -0.00157 -0.00157 2.05331 A83 2.14444 0.00050 0.00000 0.00389 0.00389 2.14833 A84 3.14505 -0.00025 0.00000 -0.00197 -0.00197 3.14308 A85 3.14320 0.00007 0.00000 0.00058 0.00058 3.14378 D1 -0.00005 -0.00001 0.00000 -0.00007 -0.00007 -0.00013 D2 3.13319 -0.00005 0.00000 -0.00043 -0.00043 3.13277 D3 0.00704 0.00002 0.00000 0.00018 0.00018 0.00723 D4 -3.10713 -0.00001 0.00000 -0.00006 -0.00006 -3.10719 D5 1.16959 0.00046 0.00000 0.00355 0.00359 1.17318 D6 -0.94804 -0.00028 0.00000 -0.00219 -0.00223 -0.95027 D7 -3.03906 -0.00071 0.00000 -0.00557 -0.00558 -3.04464 D8 0.01029 -0.00005 0.00000 -0.00037 -0.00037 0.00992 D9 3.07435 -0.00023 0.00000 -0.00182 -0.00181 3.07254 D10 -0.01359 0.00011 0.00000 0.00084 0.00084 -0.01275 D11 3.13233 -0.00004 0.00000 -0.00031 -0.00031 3.13202 D12 -3.06686 0.00010 0.00000 0.00078 0.00079 -3.06607 D13 0.07906 -0.00005 0.00000 -0.00036 -0.00036 0.07871 D14 -1.59431 -0.00040 0.00000 -0.00312 -0.00311 -1.59742 D15 2.54179 0.00021 0.00000 0.00162 0.00161 2.54340 D16 0.49401 0.00005 0.00000 0.00036 0.00036 0.49436 D17 1.45118 -0.00038 0.00000 -0.00300 -0.00298 1.44820 D18 -0.69591 0.00022 0.00000 0.00174 0.00174 -0.69417 D19 -2.74369 0.00006 0.00000 0.00049 0.00048 -2.74321 D20 -0.00408 -0.00005 0.00000 -0.00038 -0.00038 -0.00446 D21 3.12967 0.00004 0.00000 0.00034 0.00034 3.13001 D22 -0.00371 0.00012 0.00000 0.00093 0.00093 -0.00278 D23 -3.13729 0.00002 0.00000 0.00015 0.00015 -3.13713 D24 0.01021 -0.00015 0.00000 -0.00116 -0.00115 0.00905 D25 -3.13596 0.00001 0.00000 0.00008 0.00009 -3.13587 D26 -0.00708 0.00001 0.00000 0.00007 0.00007 -0.00701 D27 -3.14014 0.00004 0.00000 0.00030 0.00030 -3.13984 D28 0.01292 -0.00001 0.00000 -0.00008 -0.00008 0.01284 D29 -3.13916 -0.00003 0.00000 -0.00026 -0.00026 -3.13941 D30 0.88802 0.00052 0.00000 0.00408 0.00411 0.89214 D31 3.01857 -0.00054 0.00000 -0.00419 -0.00417 3.01440 D32 -1.15427 -0.00033 0.00000 -0.00259 -0.00261 -1.15687 D33 3.02159 0.00073 0.00000 0.00573 0.00574 3.02733 D34 -1.13104 -0.00033 0.00000 -0.00254 -0.00254 -1.13359 D35 0.97930 -0.00012 0.00000 -0.00094 -0.00098 0.97833 D36 -1.16640 0.00064 0.00000 0.00500 0.00502 -1.16139 D37 0.96414 -0.00042 0.00000 -0.00327 -0.00327 0.96088 D38 3.07449 -0.00021 0.00000 -0.00167 -0.00170 3.07279 D39 -1.01083 -0.00064 0.00000 -0.00498 -0.00498 -1.01581 D40 1.11504 -0.00118 0.00000 -0.00923 -0.00923 1.10580 D41 -3.10390 -0.00089 0.00000 -0.00693 -0.00693 -3.11083 D42 -3.13710 0.00007 0.00000 0.00051 0.00053 -3.13658 D43 -1.01123 -0.00048 0.00000 -0.00374 -0.00373 -1.01496 D44 1.05302 -0.00018 0.00000 -0.00144 -0.00142 1.05160 D45 1.04209 0.00082 0.00000 0.00638 0.00636 1.04845 D46 -3.11523 0.00027 0.00000 0.00212 0.00211 -3.11312 D47 -1.05098 0.00057 0.00000 0.00443 0.00441 -1.04656 D48 -0.03212 0.00005 0.00000 0.00040 0.00044 -0.03168 D49 3.14120 0.00009 0.00000 0.00072 0.00075 -3.14124 D50 2.05086 -0.00064 0.00000 -0.00497 -0.00499 2.04587 D51 -1.05901 -0.00060 0.00000 -0.00466 -0.00468 -1.06369 D52 -2.12937 0.00055 0.00000 0.00428 0.00427 -2.12510 D53 1.04395 0.00059 0.00000 0.00459 0.00458 1.04852 D54 1.00024 -0.00010 0.00000 -0.00077 -0.00077 0.99946 D55 3.09854 -0.00004 0.00000 -0.00031 -0.00031 3.09822 D56 -1.08666 -0.00005 0.00000 -0.00038 -0.00038 -1.08704 D57 -1.12771 0.00005 0.00000 0.00037 0.00037 -1.12734 D58 0.97059 0.00011 0.00000 0.00083 0.00083 0.97142 D59 3.06858 0.00010 0.00000 0.00075 0.00076 3.06934 D60 3.08306 -0.00009 0.00000 -0.00074 -0.00074 3.08232 D61 -1.10183 -0.00004 0.00000 -0.00028 -0.00028 -1.10211 D62 0.99616 -0.00005 0.00000 -0.00035 -0.00035 0.99581 D63 2.35709 -0.00016 0.00000 -0.00121 -0.00121 2.35588 D64 -0.79378 -0.00019 0.00000 -0.00148 -0.00148 -0.79525 D65 -1.78859 0.00011 0.00000 0.00087 0.00087 -1.78772 D66 1.34373 0.00008 0.00000 0.00060 0.00061 1.34434 D67 0.29359 0.00004 0.00000 0.00029 0.00028 0.29388 D68 -2.85727 0.00000 0.00000 0.00002 0.00002 -2.85725 D69 -0.01263 -0.00002 0.00000 -0.00012 -0.00012 -0.01275 D70 3.14016 0.00004 0.00000 0.00030 0.00030 3.14047 D71 3.09883 0.00003 0.00000 0.00022 0.00022 3.09905 D72 -0.03156 0.00008 0.00000 0.00064 0.00064 -0.03092 D73 2.88042 0.00000 0.00000 0.00001 0.00001 2.88043 D74 -0.26037 -0.00001 0.00000 -0.00010 -0.00010 -0.26047 D75 -0.27295 -0.00005 0.00000 -0.00041 -0.00041 -0.27336 D76 2.86945 -0.00007 0.00000 -0.00052 -0.00052 2.86892 D77 3.13121 -0.00005 0.00000 -0.00036 -0.00036 3.13085 D78 -0.03152 -0.00006 0.00000 -0.00045 -0.00045 -0.03198 D79 -0.01118 -0.00003 0.00000 -0.00025 -0.00025 -0.01143 D80 3.10927 -0.00004 0.00000 -0.00034 -0.00034 3.10893 D81 -3.13381 0.00003 0.00000 0.00027 0.00027 -3.13355 D82 0.00098 0.00005 0.00000 0.00040 0.00040 0.00138 D83 0.00856 0.00002 0.00000 0.00016 0.00016 0.00872 D84 -3.13984 0.00004 0.00000 0.00030 0.00030 -3.13954 D85 0.00587 0.00002 0.00000 0.00012 0.00012 0.00599 D86 3.13693 0.00002 0.00000 0.00016 0.00016 3.13709 D87 -3.11485 0.00003 0.00000 0.00021 0.00021 -3.11463 D88 0.01621 0.00003 0.00000 0.00025 0.00025 0.01646 D89 3.14076 -0.00000 0.00000 -0.00002 -0.00002 3.14074 D90 0.00223 0.00001 0.00000 0.00004 0.00004 0.00227 D91 0.00957 0.00000 0.00000 0.00001 0.00000 0.00957 D92 -3.12897 0.00001 0.00000 0.00007 0.00006 -3.12890 D93 3.13984 -0.00001 0.00000 -0.00007 -0.00007 3.13977 D94 0.00031 -0.00002 0.00000 -0.00012 -0.00012 0.00019 D95 -0.00479 -0.00002 0.00000 -0.00016 -0.00016 -0.00495 D96 3.13886 -0.00003 0.00000 -0.00020 -0.00020 3.13866 D97 -0.00068 0.00001 0.00000 0.00005 0.00005 -0.00062 D98 -3.13542 -0.00001 0.00000 -0.00007 -0.00007 -3.13549 D99 3.13884 0.00001 0.00000 0.00010 0.00010 3.13894 D100 0.00410 -0.00000 0.00000 -0.00002 -0.00002 0.00408 D101 -3.11086 -0.00002 0.00000 -0.00014 -0.00014 -3.11100 D102 0.01570 0.00005 0.00000 0.00041 0.00041 0.01611 D103 0.00069 -0.00009 0.00000 -0.00069 -0.00069 0.00000 D104 3.12726 -0.00002 0.00000 -0.00014 -0.00014 3.12711 D105 -0.02476 0.00006 0.00000 0.00046 0.00046 -0.02429 D106 3.10792 0.00007 0.00000 0.00052 0.00052 3.10844 D107 -3.13552 0.00008 0.00000 0.00063 0.00063 -3.13489 D108 -0.00284 0.00009 0.00000 0.00069 0.00069 -0.00216 D109 -3.14151 0.00003 0.00000 0.00026 0.00026 -3.14125 D110 0.00154 0.00004 0.00000 0.00031 0.00031 0.00185 D111 0.01534 -0.00005 0.00000 -0.00036 -0.00036 0.01499 D112 -3.12479 -0.00004 0.00000 -0.00031 -0.00031 -3.12510 D113 3.14136 0.00002 0.00000 0.00019 0.00019 3.14155 D114 -0.00304 0.00002 0.00000 0.00016 0.00016 -0.00287 D115 -0.00169 0.00002 0.00000 0.00014 0.00014 -0.00156 D116 3.13710 0.00001 0.00000 0.00011 0.00011 3.13721 D117 -0.00041 -0.00002 0.00000 -0.00014 -0.00014 -0.00055 D118 3.14085 -0.00001 0.00000 -0.00006 -0.00006 3.14079 D119 -3.13915 -0.00001 0.00000 -0.00011 -0.00011 -3.13926 D120 0.00210 -0.00000 0.00000 -0.00002 -0.00003 0.00208 D121 3.13554 -0.00003 0.00000 -0.00022 -0.00022 3.13533 D122 0.00273 -0.00004 0.00000 -0.00027 -0.00027 0.00245 D123 -0.00572 -0.00004 0.00000 -0.00030 -0.00030 -0.00602 D124 -3.13854 -0.00005 0.00000 -0.00036 -0.00036 -3.13889 Item Value Threshold Converged? Maximum Force 0.006409 0.000002 NO RMS Force 0.000957 0.000001 NO Maximum Displacement 0.080357 0.000006 NO RMS Displacement 0.019526 0.000004 NO Predicted change in Energy=-2.300715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988202 7.933964 6.647412 2 9 0 -2.020180 10.780006 2.865503 3 9 0 2.346685 9.504679 -0.038112 4 8 0 1.061016 8.395417 4.442466 5 7 0 1.125556 11.122953 5.112315 6 7 0 2.088489 10.829740 6.003379 7 7 0 2.793274 12.425623 4.536196 8 7 0 -0.498262 7.364090 6.466515 9 7 0 3.798794 4.336053 12.002739 10 6 0 3.065621 11.643826 5.611790 11 6 0 1.564747 12.065446 4.243514 12 6 0 -0.113551 10.392176 5.116915 13 6 0 -0.069789 9.163914 4.172107 14 6 0 -1.362103 8.299943 4.347804 15 6 0 -1.340079 7.077473 3.431131 16 6 0 -1.492049 7.855351 5.771441 17 6 0 -2.204853 7.263703 8.017779 18 6 0 -0.879608 7.028139 7.753595 19 6 0 2.991493 4.805491 11.272435 20 6 0 0.111772 6.465587 8.670676 21 6 0 -0.128212 6.398224 10.049938 22 6 0 0.809016 5.854483 10.900167 23 6 0 2.017774 5.369196 10.389418 24 6 0 2.270578 5.440582 9.018723 25 6 0 1.325768 5.984007 8.170204 26 6 0 0.045231 9.652403 2.732614 27 6 0 1.159820 9.340795 1.964493 28 6 0 1.266660 9.820052 0.675297 29 6 0 0.296442 10.614164 0.101855 30 6 0 -0.824753 10.932928 0.862816 31 6 0 -0.922954 10.446130 2.151020 32 1 0 4.011769 11.674840 6.132872 33 1 0 0.955500 12.446600 3.433558 34 1 0 0.932293 8.015770 5.333951 35 1 0 -2.224349 8.923188 4.098090 36 1 0 -2.755952 7.057219 8.923995 37 1 0 -1.051104 6.793648 10.465781 38 1 0 0.619956 5.808401 11.968965 39 1 0 3.211013 5.065498 8.625720 40 1 0 1.516342 6.035924 7.104233 41 1 0 1.947904 8.730524 2.392388 42 1 0 0.419239 10.974840 -0.914070 43 1 0 -1.623254 11.553693 0.470984 44 1 0 -0.929978 11.056858 4.834607 45 1 0 -0.265982 10.062357 6.144559 46 1 0 -0.449835 6.481358 3.633100 47 1 0 -2.227666 6.456651 3.593464 48 1 0 -1.319395 7.389100 2.383625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831134 0.000000 3 F 8.696228 5.396938 0.000000 4 O 4.633669 4.203194 4.791554 0.000000 5 N 5.426709 3.880906 5.535058 2.809326 0.000000 6 N 5.879888 5.170096 6.190482 3.068888 1.344325 7 N 7.619559 5.354307 5.445700 4.387717 2.193204 8 N 2.560718 5.191532 7.415255 2.755314 4.312736 9 N 9.364177 12.604526 13.183528 9.007308 10.034249 10 C 7.175260 5.844113 6.083931 3.992232 2.069937 11 C 6.601304 4.050059 5.049879 3.709776 1.354990 12 C 4.080299 2.975651 5.780546 2.412786 1.438556 13 C 4.019582 2.850086 4.866356 1.393701 2.480055 14 C 2.840129 2.963275 5.868795 2.426845 3.839571 15 C 3.714074 3.806734 5.614196 2.919766 5.027091 16 C 1.735505 4.156561 7.155911 2.928479 4.238340 17 C 1.714873 6.240548 9.520286 4.972880 5.867466 18 C 2.547612 6.266646 8.789364 4.074193 5.269207 19 C 8.181377 11.466831 12.264853 7.953791 9.018821 20 C 3.982407 7.540522 9.490727 4.743740 5.948172 21 C 4.702683 8.625293 10.841768 6.070156 6.948030 22 C 6.068692 9.839764 11.633327 6.944188 7.833020 23 C 6.755771 10.108969 11.222468 6.740893 7.858091 24 C 6.284492 9.207723 9.927182 5.579984 6.990024 25 C 4.973084 7.895368 8.989653 4.447587 5.983272 26 C 5.242174 2.356919 3.604918 2.352749 2.998766 27 C 6.412097 3.604933 2.333653 2.654026 3.617464 28 C 7.571481 4.064705 1.332241 4.032795 4.626510 29 C 7.798504 3.609984 2.335390 4.934402 5.104019 30 C 6.865555 2.337345 3.592991 4.775875 4.679535 31 C 5.549213 1.351245 4.045883 3.659547 3.663843 32 H 7.953521 6.918153 6.750048 4.724302 3.110682 33 H 6.800406 3.457585 4.758444 4.176256 2.144571 34 H 4.135475 4.738283 5.751209 0.977469 3.121067 35 H 2.839204 2.238019 6.191983 3.345259 4.133943 36 H 2.450603 7.148835 10.599355 6.036897 6.791554 37 H 4.430870 8.636804 11.367780 6.580808 7.220826 38 H 6.771688 10.703280 12.681245 7.970908 8.689865 39 H 7.111404 9.654071 9.773197 5.762852 7.306566 40 H 4.909395 7.278746 7.983409 3.586019 5.477072 41 H 6.565431 4.491092 2.581796 2.258692 3.714563 42 H 8.833662 4.502654 2.577543 5.979781 6.069443 43 H 7.287920 2.547520 4.496449 5.740442 5.411418 44 H 4.156322 2.267722 6.073646 3.346804 2.075261 45 H 3.491904 3.787405 6.735165 2.727037 2.031445 46 H 4.199934 4.640427 5.517136 2.569313 5.119994 47 H 3.476703 4.389121 6.588134 3.910889 5.943516 48 H 4.611038 3.495933 4.876538 3.304218 5.231175 6 7 8 9 10 6 N 0.000000 7 N 2.279515 0.000000 8 N 4.349311 6.338726 0.000000 9 N 9.004745 11.054478 7.634362 0.000000 10 C 1.330739 1.357307 5.634532 9.735775 0.000000 11 C 2.213232 1.313265 5.594684 11.177658 2.074262 12 C 2.413765 3.594687 3.337473 9.969837 3.452342 13 C 3.284310 4.355276 2.947416 9.979628 4.248935 14 C 4.587742 5.858658 2.472038 10.047154 5.690690 15 C 5.696582 6.848976 3.162967 10.363198 6.709474 16 C 4.660583 6.385703 1.308464 8.899863 5.928776 17 C 5.933566 7.984241 2.308452 7.777842 7.263068 18 C 5.130792 7.278362 1.383786 6.869498 6.438690 19 C 8.054188 10.172641 6.466969 1.185517 8.877568 20 C 5.483403 7.733460 2.457189 5.406634 6.700460 21 C 6.397401 8.675597 3.729713 4.846376 7.577207 22 C 7.097096 9.360411 4.862629 3.529882 8.159393 23 C 7.004276 9.200803 5.069440 2.615764 7.955796 24 C 6.178065 8.316072 4.228490 3.529841 7.121764 25 C 5.362650 7.540160 2.852066 4.849735 6.450281 26 C 4.032236 4.300627 4.412910 11.326431 4.623655 27 C 4.403633 4.335664 5.188911 11.522934 4.715804 28 C 5.484827 4.901641 6.533368 12.837324 5.561598 29 C 6.171377 5.401753 7.190510 13.903676 6.252035 30 C 5.909569 5.367678 6.651664 13.747502 6.180060 31 C 4.904754 4.839194 5.320040 12.517360 5.414807 32 H 2.104749 2.144244 6.247740 9.399920 1.080594 33 H 3.240660 2.143283 6.094601 12.136563 3.137157 34 H 3.115020 4.852470 1.937492 8.138175 4.217946 35 H 5.085827 6.134780 3.319578 10.945480 6.138155 36 H 6.799304 8.880679 3.351201 7.736156 8.117782 37 H 6.786760 9.036502 4.077398 5.650091 8.002055 38 H 7.934649 10.186118 5.826452 3.503421 8.969233 39 H 6.431425 8.430311 4.868718 3.504545 7.237355 40 H 4.951758 7.003829 2.495865 5.665201 6.006348 41 H 4.179202 4.354803 4.944632 10.728282 4.483433 42 H 7.117482 6.119331 8.267548 14.911031 7.073735 43 H 6.701383 6.065634 7.400322 14.644941 6.958560 44 H 3.244803 3.978086 4.060300 10.904706 4.112585 45 H 2.480392 4.186992 2.727316 9.145012 3.726187 46 H 5.565046 6.831370 2.968131 9.628294 6.551696 47 H 6.600060 7.856667 3.474004 10.560827 7.681102 48 H 6.046015 6.849391 4.164718 11.315667 6.910290 11 12 13 14 15 11 C 0.000000 12 C 2.525737 0.000000 13 C 3.331020 1.550227 0.000000 14 C 4.770361 2.554966 1.564413 0.000000 15 C 5.829053 3.915801 2.552630 1.528139 0.000000 16 C 5.422496 2.960429 2.508591 1.497093 2.470878 17 C 7.177165 4.751410 4.791502 3.905475 4.671173 18 C 6.608328 4.342312 4.247869 3.667382 4.347202 19 C 10.205306 8.873713 8.875920 8.894689 9.241779 20 C 7.284869 5.300763 5.248910 4.921828 5.471299 21 C 8.288431 6.347172 6.496257 6.136233 6.763033 22 C 9.135547 7.408630 7.549266 7.323079 7.867707 23 C 9.100392 7.587633 7.577121 7.517576 7.912721 24 C 8.196929 6.739916 6.544479 6.571894 6.851091 25 C 7.242922 5.552133 5.295675 5.215262 5.546281 26 C 3.227155 2.501473 1.524465 2.533491 3.006205 27 C 3.575140 3.558741 2.533138 3.622656 3.677383 28 C 4.226444 4.686179 3.800565 4.765337 4.680966 29 C 4.568169 5.036685 4.336393 5.112189 5.125472 30 C 4.292019 4.346904 3.827635 4.400738 4.661152 31 C 3.631718 3.074829 2.541016 3.102391 3.627744 32 H 3.116113 4.437980 5.177689 6.592032 7.554963 33 H 1.082816 2.863079 3.517485 4.837551 5.839282 34 H 4.241335 2.605418 1.916320 2.513462 3.108826 35 H 4.924651 2.766116 2.169229 1.092822 2.152541 36 H 8.102943 5.709473 5.850989 4.942540 5.672448 37 H 8.564528 6.514506 6.796431 6.308350 7.046302 38 H 9.986282 8.276450 8.516232 8.259445 8.851378 39 H 8.420997 7.192909 6.884428 7.048091 7.193347 40 H 6.673919 5.057956 4.571378 4.583571 4.768191 41 H 3.833430 3.799175 2.725127 3.868488 3.823925 42 H 5.394654 6.082445 5.421052 6.165677 6.096346 43 H 4.965604 5.021254 4.671467 5.068020 5.373937 44 H 2.755049 1.089978 2.182216 2.832718 4.239509 45 H 3.313292 1.089985 2.176294 2.745161 4.174435 46 H 5.967679 4.196343 2.762440 2.156452 1.090265 47 H 6.801732 4.720037 3.510063 2.171625 1.095255 48 H 5.800490 4.235965 2.812499 2.165516 1.093073 16 17 18 19 20 16 C 0.000000 17 C 2.429850 0.000000 18 C 2.233450 1.371698 0.000000 19 C 7.724296 6.605876 5.683997 0.000000 20 C 3.592945 2.535747 1.462989 4.221121 0.000000 21 C 4.721103 3.031693 2.496915 3.709967 1.401605 22 C 5.966759 4.401984 3.758967 2.449933 2.414586 23 C 6.310749 5.200424 4.253761 1.430248 2.790877 24 C 5.525696 4.935093 3.747607 2.449955 2.414998 25 C 4.146818 3.758476 2.475371 3.713135 1.398634 26 C 3.850596 6.221072 5.740413 10.251905 6.739496 27 C 4.871530 7.230325 6.559066 10.514837 7.371439 28 C 6.118922 8.514597 7.905919 11.849903 8.747130 29 C 6.553927 8.952314 8.531811 12.875786 9.522053 30 C 5.831926 8.158516 7.920430 12.667651 9.044163 31 C 4.488145 6.796320 6.563032 11.416651 7.708521 32 H 6.709034 7.852222 6.938598 8.639677 6.984750 33 H 5.704013 7.606927 7.168687 11.134622 7.994486 34 H 2.468718 4.196453 3.180107 7.057747 3.769623 35 H 2.115807 4.256552 4.331542 9.779145 5.692610 36 H 3.488992 1.080544 2.211640 6.604436 2.939055 37 H 4.833061 2.746780 2.727701 4.576685 2.163864 38 H 6.860021 5.070436 4.637435 2.667427 3.401302 39 H 6.168386 5.876504 4.620146 2.668501 3.401112 40 H 3.759930 4.023593 2.673339 4.589547 2.147364 41 H 4.900736 7.144367 6.295672 9.764743 6.922299 42 H 7.621042 10.021792 9.612069 13.899218 10.596945 43 H 6.464502 8.700367 8.606397 13.546419 9.804799 44 H 3.382784 5.113307 4.975299 9.793015 6.072926 45 H 2.552123 3.885954 3.488842 8.033735 4.411431 46 H 2.747102 4.787229 4.178774 8.544631 5.068809 47 H 2.690925 4.497379 4.410278 9.430406 5.590271 48 H 3.424105 5.704687 5.400026 10.211256 6.513688 21 22 23 24 25 21 C 0.000000 22 C 1.377294 0.000000 23 C 2.404039 1.399094 0.000000 24 C 2.781129 2.418121 1.395640 0.000000 25 C 2.412268 2.781457 2.404532 1.381289 0.000000 26 C 8.010181 9.039717 8.992410 7.887127 6.683135 27 C 8.700125 9.598109 9.353558 8.136806 7.057367 28 C 10.076630 10.976481 10.711603 9.476306 8.419761 29 C 10.812902 11.811894 11.675044 10.496366 9.359281 30 C 10.268979 11.366979 11.392595 10.308528 9.083749 31 C 8.911233 10.031476 10.114067 9.078519 7.822907 32 H 7.766951 8.176875 7.864817 7.087020 6.614447 33 H 9.029606 9.961311 9.980084 9.055815 8.021100 34 H 5.097222 5.972363 5.808647 4.690432 3.511014 35 H 6.796597 8.055216 8.378979 7.519677 6.150141 36 H 2.933776 4.249803 5.271181 5.280956 4.287240 37 H 1.086745 2.128560 3.384215 3.867601 3.402163 38 H 2.142501 1.086369 2.154475 3.400555 3.867763 39 H 3.867167 3.400764 2.150973 1.086074 2.145996 40 H 3.393081 3.865533 3.389455 2.142096 1.084117 41 H 8.269702 9.052679 8.675017 7.405144 6.427564 42 H 11.893469 12.882010 12.717996 11.520236 10.404531 43 H 10.980454 12.131149 12.242566 11.206957 9.949680 44 H 7.038848 8.178008 8.479072 7.700191 6.476760 45 H 5.356944 6.440314 6.727566 6.004646 4.823884 46 H 6.425431 7.401887 7.278313 6.122810 4.897494 47 H 6.789491 7.935487 8.086490 7.120396 5.813505 48 H 7.821325 8.911603 8.905585 7.791608 6.515803 26 27 28 29 30 26 C 0.000000 27 C 1.389035 0.000000 28 C 2.398447 1.379539 0.000000 29 C 2.812292 2.415846 1.378686 0.000000 30 C 2.427501 2.772563 2.376482 1.392031 0.000000 31 C 1.380448 2.365271 2.713696 2.390448 1.380611 32 H 5.602271 5.563880 6.384434 7.162532 7.191374 33 H 3.021168 3.441791 3.821463 3.859071 3.474078 34 H 3.198812 3.627768 5.007024 5.876290 5.620326 35 H 2.747230 4.022341 4.970616 5.018334 4.057699 36 H 7.274257 8.305580 9.584137 9.989952 9.150588 37 H 8.317229 9.145930 10.506414 11.127587 10.459532 38 H 10.020821 10.623499 12.002438 12.807355 12.316432 39 H 8.111139 8.176644 9.465491 10.580109 10.534553 40 H 5.861241 6.120965 7.464127 8.454688 8.271436 41 H 2.141443 1.084713 2.144659 3.394403 3.857175 42 H 3.897053 3.391856 2.139567 1.085020 2.169469 43 H 3.393186 3.856551 3.376219 2.168917 1.084659 44 H 2.709595 3.943309 4.863617 4.909076 3.975117 45 H 3.450548 4.475099 5.685115 6.093856 5.382092 46 H 3.333390 3.681253 4.779313 5.486958 5.256569 47 H 4.014966 4.737816 5.660255 5.987268 5.427860 48 H 2.665808 3.182969 3.938983 4.268306 3.887962 31 32 33 34 35 31 C 0.000000 32 H 6.458821 0.000000 33 H 3.029088 4.150023 0.000000 34 H 4.413574 4.848736 4.821233 0.000000 35 H 2.793575 7.113445 4.792440 3.509294 0.000000 36 H 7.792162 8.655336 8.541968 5.235494 5.201327 37 H 9.082527 8.260316 9.243078 5.635879 6.816079 38 H 10.967276 8.943125 10.818108 6.999532 8.929874 39 H 9.378839 7.109072 9.301965 4.973170 8.057566 40 H 7.066428 6.242441 7.408453 2.719339 5.600532 41 H 3.353116 5.188425 3.984736 3.192982 4.511567 42 H 3.387594 7.940760 4.621204 6.932321 6.026573 43 H 2.130642 7.989063 4.027915 6.534230 4.520704 44 H 2.752213 5.146674 2.729350 3.600779 2.602000 45 H 4.065371 4.571585 3.811320 2.506286 3.053022 46 H 4.259087 7.288829 6.131794 2.675368 3.054120 47 H 4.438340 8.521071 6.785103 3.930075 2.517631 48 H 3.091391 7.800367 5.644095 3.763939 2.472197 36 37 38 39 40 36 H 0.000000 37 H 2.313673 0.000000 38 H 4.714674 2.454123 0.000000 39 H 6.297666 4.953582 4.294505 0.000000 40 H 4.754690 4.297200 4.951858 2.475592 0.000000 41 H 8.221199 8.827527 10.100153 7.340456 5.445053 42 H 11.055185 12.212505 13.881822 11.563819 9.481019 43 H 9.641301 11.085186 13.047756 11.487668 9.181657 44 H 6.004531 7.063975 8.991533 8.210770 6.028720 45 H 4.791250 5.474837 7.266687 6.573756 4.506642 46 H 5.800290 6.866191 8.431131 6.350805 4.014104 47 H 5.390207 6.980445 8.870074 7.539107 5.149768 48 H 6.704498 8.108502 9.906485 8.055276 5.670682 41 42 43 44 45 41 H 0.000000 42 H 4.278602 0.000000 43 H 4.941178 2.534802 0.000000 44 H 4.433788 5.905455 4.446199 0.000000 45 H 4.555641 7.150272 6.021272 1.773667 0.000000 46 H 3.513869 6.451622 6.091344 4.754930 4.377760 47 H 4.903925 6.909270 6.007915 4.938253 4.832950 48 H 3.531960 5.172540 4.592859 4.428477 4.732928 46 47 48 46 H 0.000000 47 H 1.778445 0.000000 48 H 1.772377 1.777113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344767 0.0736565 0.0658989 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.8579129439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3135.8204419144 Hartrees. One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.61D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= 0.007023 0.001240 -0.003554 Rot= 1.000000 -0.000150 0.000082 -0.000125 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76528554 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000632474 -0.000134131 -0.000014958 2 9 -0.003854397 0.001688661 0.001039631 3 9 0.004891766 -0.001373989 -0.003265499 4 8 0.002558430 -0.002081714 0.002320827 5 7 -0.002451214 0.002914550 -0.005931940 6 7 0.009036865 0.009513707 -0.006011172 7 7 0.001609355 -0.002474095 0.003660378 8 7 -0.007376827 0.001183325 0.002244646 9 7 -0.036281144 0.021044946 -0.032643320 10 6 -0.000608468 -0.005116251 0.005673695 11 6 -0.007124802 -0.004113704 0.000947605 12 6 -0.000802202 -0.000111711 0.000211817 13 6 -0.000522406 0.000341512 -0.002508585 14 6 -0.000250318 0.002320357 0.000033349 15 6 -0.001259004 -0.000806110 -0.001480980 16 6 0.005414645 -0.002304914 0.004453971 17 6 0.000698239 -0.000733683 0.001112054 18 6 -0.001580425 0.002879263 -0.007032823 19 6 0.035667408 -0.020665440 0.031928554 20 6 -0.000794996 0.000167677 0.001258694 21 6 -0.004164764 0.002263262 -0.003017306 22 6 0.001294768 -0.001405503 0.006299609 23 6 0.002532185 -0.001730080 0.003994460 24 6 0.004615626 -0.001845693 -0.001834683 25 6 -0.001334730 0.000867762 -0.002441105 26 6 0.004454556 -0.006848419 0.008877703 27 6 0.004595148 -0.004699342 0.005574841 28 6 0.002080651 -0.001006120 -0.000514299 29 6 -0.006339258 0.004807242 -0.002694417 30 6 0.000504585 0.001797836 -0.004815042 31 6 -0.006753998 0.005200767 -0.003712113 32 1 0.000461285 -0.000172176 0.000528896 33 1 0.000061073 -0.000644587 0.000818219 34 1 0.000859997 0.000611656 -0.002864481 35 1 -0.000568067 0.000297106 0.000125436 36 1 0.000100317 0.000009266 0.000055046 37 1 0.000665311 -0.000172651 -0.000735538 38 1 0.000422573 -0.000095311 -0.000939653 39 1 -0.000674308 0.000300090 0.000298681 40 1 -0.000068760 0.000064750 -0.000101189 41 1 -0.000882332 0.000572161 -0.000441386 42 1 -0.000291017 -0.000149744 0.000662551 43 1 0.000191266 -0.000121411 -0.000087848 44 1 -0.000820927 0.000851342 0.000183440 45 1 -0.000532505 -0.000607348 0.001131025 46 1 0.000986231 -0.000729046 0.000108429 47 1 0.001093084 0.000796646 -0.000345977 48 1 -0.000090969 -0.000350711 -0.000109243 ------------------------------------------------------------------- Cartesian Forces: Max 0.036281144 RMS 0.006866341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053148593 RMS 0.003845631 Search for a local minimum. Step number 287 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 188 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 228 229 231 234 236 238 240 241 242 243 244 246 247 249 251 252 253 254 256 257 258 259 260 261 262 263 264 265 266 267 268 270 272 273 274 275 276 277 278 279 280 282 283 284 285 286 287 255 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 -1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -1.00000. Iteration 1 RMS(Cart)= 0.01382203 RMS(Int)= 0.00004797 Iteration 2 RMS(Cart)= 0.00009654 RMS(Int)= 0.00000000 Iteration 3 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 3.27963 0.00015 0.00365 0.00000 0.00365 3.28328 R2 3.24064 -0.00026 0.00137 0.00000 0.00137 3.24201 R3 2.55348 0.00410 0.00684 0.00000 0.00684 2.56032 R4 2.51757 0.00604 0.01113 0.00000 0.01113 2.52870 R5 2.63371 0.00348 0.00869 0.00000 0.00869 2.64240 R6 1.84715 -0.00296 -0.00716 0.00000 -0.00716 1.83999 R7 2.54041 0.00377 0.00665 0.00000 0.00665 2.54706 R8 2.56056 -0.00728 -0.01332 0.00000 -0.01332 2.54724 R9 2.71848 0.00080 0.00120 0.00000 0.00120 2.71968 R10 2.51473 -0.00930 -0.01929 0.00000 -0.01929 2.49545 R11 2.56494 -0.00091 0.00047 0.00000 0.00047 2.56541 R12 2.48171 0.00552 0.00790 0.00000 0.00790 2.48961 R13 2.47264 -0.00587 -0.01135 0.00000 -0.01135 2.46128 R14 2.61498 -0.00437 -0.01370 0.00000 -0.01370 2.60128 R15 2.24030 -0.05315 -0.04504 0.00000 -0.04504 2.19526 R16 2.04203 0.00065 0.00139 0.00000 0.00139 2.04341 R17 2.04623 -0.00087 -0.00252 0.00000 -0.00252 2.04370 R18 2.92950 0.00080 0.00260 0.00000 0.00260 2.93210 R19 2.05976 0.00109 0.00381 0.00000 0.00381 2.06357 R20 2.05977 0.00132 0.00325 0.00000 0.00325 2.06302 R21 2.95631 -0.00027 -0.00352 0.00000 -0.00352 2.95279 R22 2.88082 -0.00074 -0.00608 0.00000 -0.00608 2.87474 R23 2.88776 0.00198 0.00647 0.00000 0.00647 2.89423 R24 2.82910 0.00286 0.00773 0.00000 0.00773 2.83683 R25 2.06514 0.00059 0.00208 0.00000 0.00208 2.06721 R26 2.06030 0.00122 0.00343 0.00000 0.00343 2.06373 R27 2.06973 -0.00139 -0.00398 0.00000 -0.00398 2.06575 R28 2.06561 0.00000 -0.00025 0.00000 -0.00025 2.06536 R29 2.59213 -0.00143 -0.00117 0.00000 -0.00117 2.59096 R30 2.04193 -0.00001 -0.00026 0.00000 -0.00026 2.04168 R31 2.76465 0.00303 0.00946 0.00000 0.00946 2.77411 R32 2.70278 -0.00101 -0.00102 0.00000 -0.00102 2.70176 R33 2.64865 0.00076 -0.00090 0.00000 -0.00090 2.64775 R34 2.64304 0.00214 0.00391 0.00000 0.00391 2.64694 R35 2.60271 0.00663 0.01357 0.00000 0.01357 2.61628 R36 2.05365 -0.00091 -0.00240 0.00000 -0.00240 2.05125 R37 2.64390 0.00269 0.00394 0.00000 0.00394 2.64784 R38 2.05294 -0.00099 -0.00291 0.00000 -0.00291 2.05002 R39 2.63738 0.00406 0.00857 0.00000 0.00857 2.64595 R40 2.61026 0.00465 0.00790 0.00000 0.00790 2.61816 R41 2.05238 -0.00080 -0.00232 0.00000 -0.00232 2.05007 R42 2.04868 0.00009 0.00041 0.00000 0.00041 2.04910 R43 2.62489 0.00442 0.00932 0.00000 0.00932 2.63422 R44 2.60867 0.01476 0.02785 0.00000 0.02785 2.63652 R45 2.60695 0.00690 0.01297 0.00000 0.01297 2.61992 R46 2.04981 -0.00114 -0.00380 0.00000 -0.00380 2.04601 R47 2.60534 0.00850 0.01466 0.00000 0.01466 2.62000 R48 2.63056 -0.00037 -0.00240 0.00000 -0.00240 2.62816 R49 2.05039 -0.00070 -0.00185 0.00000 -0.00185 2.04854 R50 2.60898 0.00456 0.00724 0.00000 0.00724 2.61622 R51 2.04971 -0.00018 -0.00048 0.00000 -0.00048 2.04923 A1 1.56263 -0.00025 -0.00007 0.00000 -0.00007 1.56256 A2 1.85901 0.00125 0.00436 0.00000 0.00436 1.86337 A3 1.92255 -0.00275 -0.00701 0.00000 -0.00701 1.91554 A4 2.09910 0.00166 0.00113 0.00000 0.00113 2.10022 A5 2.25827 0.00109 0.00563 0.00000 0.00563 2.26390 A6 1.76958 0.00640 0.01393 0.00000 0.01393 1.78351 A7 1.77863 0.00311 0.00553 0.00000 0.00553 1.78416 A8 1.95620 0.00218 0.00620 0.00000 0.00620 1.96240 A9 2.02441 -0.00482 -0.01037 0.00000 -0.01037 2.01405 A10 2.11598 0.00210 0.00431 0.00000 0.00431 2.12029 A11 2.14277 0.00272 0.00606 0.00000 0.00606 2.14882 A12 1.92953 -0.00194 -0.00208 0.00000 -0.00208 1.92745 A13 2.14371 0.00038 0.00046 0.00000 0.00046 2.14417 A14 2.20994 0.00155 0.00162 0.00000 0.00162 2.21157 A15 1.95651 -0.00135 -0.00442 0.00000 -0.00442 1.95209 A16 1.91195 0.00023 0.00041 0.00000 0.00041 1.91235 A17 1.85166 0.00070 0.00324 0.00000 0.00324 1.85490 A18 1.92458 0.00082 0.00213 0.00000 0.00213 1.92671 A19 1.91645 -0.00006 -0.00055 0.00000 -0.00055 1.91590 A20 1.90071 -0.00035 -0.00072 0.00000 -0.00072 1.89999 A21 1.91938 0.00030 0.00072 0.00000 0.00072 1.92009 A22 1.92190 0.00116 0.00491 0.00000 0.00491 1.92681 A23 1.87407 -0.00168 -0.00559 0.00000 -0.00559 1.86848 A24 1.92389 -0.00166 -0.00779 0.00000 -0.00779 1.91610 A25 1.90048 0.00147 0.00496 0.00000 0.00496 1.90543 A26 1.92340 0.00042 0.00295 0.00000 0.00295 1.92634 A27 1.94177 -0.00130 -0.00467 0.00000 -0.00467 1.93710 A28 1.92038 0.00047 0.00160 0.00000 0.00160 1.92198 A29 1.88720 0.00034 -0.00010 0.00000 -0.00010 1.88710 A30 1.91146 0.00089 0.00367 0.00000 0.00367 1.91513 A31 1.90766 0.00027 0.00134 0.00000 0.00134 1.90901 A32 1.89460 -0.00066 -0.00185 0.00000 -0.00185 1.89275 A33 1.91563 0.00011 -0.00049 0.00000 -0.00049 1.91514 A34 1.93142 -0.00001 0.00059 0.00000 0.00059 1.93201 A35 1.92523 0.00048 0.00184 0.00000 0.00184 1.92707 A36 1.90111 -0.00006 0.00015 0.00000 0.00015 1.90126 A37 1.89436 -0.00024 -0.00077 0.00000 -0.00077 1.89359 A38 1.89544 -0.00029 -0.00137 0.00000 -0.00137 1.89407 A39 1.98629 -0.00091 -0.00393 0.00000 -0.00393 1.98236 A40 2.14283 -0.00045 -0.00280 0.00000 -0.00280 2.14003 A41 2.15402 0.00136 0.00671 0.00000 0.00671 2.16074 A42 1.93322 -0.00162 -0.00535 0.00000 -0.00535 1.92787 A43 2.10819 0.00092 0.00341 0.00000 0.00341 2.11160 A44 2.24140 0.00070 0.00200 0.00000 0.00200 2.24339 A45 1.98635 0.00060 0.00315 0.00000 0.00315 1.98950 A46 2.08249 0.00019 0.00229 0.00000 0.00229 2.08478 A47 2.21429 -0.00079 -0.00546 0.00000 -0.00546 2.20883 A48 2.11685 0.00008 0.00123 0.00000 0.00123 2.11808 A49 2.09010 0.00036 0.00046 0.00000 0.00046 2.09056 A50 2.07624 -0.00044 -0.00169 0.00000 -0.00169 2.07454 A51 2.10591 0.00083 0.00286 0.00000 0.00286 2.10877 A52 2.09956 -0.00086 -0.00320 0.00000 -0.00320 2.09636 A53 2.07752 0.00002 0.00032 0.00000 0.00032 2.07784 A54 2.09381 -0.00042 -0.00169 0.00000 -0.00169 2.09212 A55 2.10094 0.00050 0.00173 0.00000 0.00173 2.10267 A56 2.08839 -0.00009 -0.00005 0.00000 -0.00005 2.08835 A57 2.09383 0.00034 0.00083 0.00000 0.00083 2.09466 A58 2.09809 0.00031 0.00024 0.00000 0.00024 2.09832 A59 2.09126 -0.00065 -0.00107 0.00000 -0.00107 2.09020 A60 2.09386 -0.00011 -0.00071 0.00000 -0.00071 2.09315 A61 2.08814 0.00004 0.00062 0.00000 0.00062 2.08876 A62 2.10118 0.00006 0.00009 0.00000 0.00009 2.10127 A63 2.10524 0.00078 0.00228 0.00000 0.00228 2.10752 A64 2.08051 -0.00049 -0.00125 0.00000 -0.00125 2.07927 A65 2.09742 -0.00028 -0.00103 0.00000 -0.00103 2.09638 A66 2.10694 -0.00386 -0.00835 0.00000 -0.00835 2.09859 A67 2.12839 0.00464 0.00940 0.00000 0.00940 2.13779 A68 2.04743 -0.00078 -0.00113 0.00000 -0.00113 2.04630 A69 2.09553 -0.00051 -0.00171 0.00000 -0.00171 2.09382 A70 2.08410 0.00022 0.00084 0.00000 0.00084 2.08494 A71 2.10346 0.00030 0.00090 0.00000 0.00090 2.10436 A72 2.07256 0.00021 0.00102 0.00000 0.00102 2.07358 A73 2.07615 0.00007 -0.00030 0.00000 -0.00030 2.07586 A74 2.13447 -0.00028 -0.00072 0.00000 -0.00072 2.13375 A75 2.06160 0.00174 0.00399 0.00000 0.00399 2.06559 A76 2.09586 -0.00064 -0.00159 0.00000 -0.00159 2.09427 A77 2.12572 -0.00110 -0.00240 0.00000 -0.00240 2.12332 A78 2.07901 0.00084 0.00218 0.00000 0.00218 2.08119 A79 2.12530 -0.00058 -0.00154 0.00000 -0.00154 2.12376 A80 2.07888 -0.00025 -0.00064 0.00000 -0.00064 2.07824 A81 2.08152 0.00231 0.00292 0.00000 0.00292 2.08444 A82 2.05331 -0.00130 -0.00032 0.00000 -0.00032 2.05299 A83 2.14833 -0.00101 -0.00261 0.00000 -0.00261 2.14572 A84 3.14308 -0.00029 -0.00345 0.00000 -0.00345 3.13963 A85 3.14378 0.00005 0.00079 0.00000 0.00079 3.14457 D1 -0.00013 -0.00003 -0.00042 0.00000 -0.00042 -0.00055 D2 3.13277 -0.00003 -0.00250 0.00000 -0.00250 3.13027 D3 0.00723 0.00002 0.00062 0.00000 0.00062 0.00785 D4 -3.10719 -0.00000 -0.00133 0.00000 -0.00133 -3.10852 D5 1.17318 -0.00052 -0.00149 0.00000 -0.00149 1.17169 D6 -0.95027 0.00059 0.00457 0.00000 0.00457 -0.94570 D7 -3.04464 0.00043 0.00159 0.00000 0.00159 -3.04305 D8 0.00992 -0.00001 -0.00018 0.00000 -0.00018 0.00975 D9 3.07254 0.00005 -0.00289 0.00000 -0.00289 3.06966 D10 -0.01275 0.00010 0.00060 0.00000 0.00060 -0.01215 D11 3.13202 0.00005 -0.00052 0.00000 -0.00052 3.13150 D12 -3.06607 0.00003 0.00400 0.00000 0.00400 -3.06207 D13 0.07871 -0.00002 0.00288 0.00000 0.00288 0.08158 D14 -1.59742 0.00031 -0.00044 0.00000 -0.00044 -1.59785 D15 2.54340 0.00001 -0.00042 0.00000 -0.00042 2.54298 D16 0.49436 -0.00008 -0.00156 0.00000 -0.00156 0.49280 D17 1.44820 0.00019 -0.00445 0.00000 -0.00445 1.44375 D18 -0.69417 -0.00010 -0.00444 0.00000 -0.00444 -0.69861 D19 -2.74321 -0.00020 -0.00558 0.00000 -0.00558 -2.74879 D20 -0.00446 0.00000 -0.00015 0.00000 -0.00015 -0.00461 D21 3.13001 -0.00001 -0.00036 0.00000 -0.00036 3.12965 D22 -0.00278 0.00004 0.00045 0.00000 0.00045 -0.00233 D23 -3.13713 0.00006 0.00068 0.00000 0.00068 -3.13646 D24 0.00905 -0.00004 -0.00052 0.00000 -0.00052 0.00853 D25 -3.13587 0.00001 0.00065 0.00000 0.00065 -3.13522 D26 -0.00701 0.00002 0.00003 0.00000 0.00003 -0.00698 D27 -3.13984 0.00003 0.00219 0.00000 0.00219 -3.13765 D28 0.01284 0.00002 0.00053 0.00000 0.00053 0.01338 D29 -3.13941 -0.00002 -0.00146 0.00000 -0.00146 -3.14087 D30 0.89214 -0.00052 -0.00647 0.00000 -0.00647 0.88567 D31 3.01440 0.00005 -0.00495 0.00000 -0.00495 3.00945 D32 -1.15687 0.00048 -0.00302 0.00000 -0.00302 -1.15990 D33 3.02733 -0.00056 -0.00750 0.00000 -0.00750 3.01983 D34 -1.13359 0.00000 -0.00598 0.00000 -0.00598 -1.13957 D35 0.97833 0.00043 -0.00406 0.00000 -0.00406 0.97427 D36 -1.16139 -0.00051 -0.00741 0.00000 -0.00741 -1.16879 D37 0.96088 0.00006 -0.00589 0.00000 -0.00589 0.95499 D38 3.07279 0.00048 -0.00396 0.00000 -0.00396 3.06883 D39 -1.01581 0.00024 -0.00309 0.00000 -0.00309 -1.01890 D40 1.10580 0.00081 -0.00049 0.00000 -0.00049 1.10532 D41 -3.11083 0.00048 -0.00187 0.00000 -0.00187 -3.11269 D42 -3.13658 0.00019 -0.00208 0.00000 -0.00208 -3.13866 D43 -1.01496 0.00076 0.00052 0.00000 0.00052 -1.01444 D44 1.05160 0.00043 -0.00086 0.00000 -0.00086 1.05073 D45 1.04845 -0.00085 -0.00513 0.00000 -0.00513 1.04332 D46 -3.11312 -0.00028 -0.00253 0.00000 -0.00253 -3.11565 D47 -1.04656 -0.00061 -0.00391 0.00000 -0.00391 -1.05047 D48 -0.03168 0.00003 -0.00632 0.00000 -0.00632 -0.03800 D49 -3.14124 0.00003 -0.00327 0.00000 -0.00327 3.13868 D50 2.04587 0.00024 -0.00593 0.00000 -0.00593 2.03994 D51 -1.06369 0.00025 -0.00288 0.00000 -0.00288 -1.06657 D52 -2.12510 -0.00060 -0.01055 0.00000 -0.01055 -2.13566 D53 1.04852 -0.00060 -0.00750 0.00000 -0.00750 1.04102 D54 0.99946 0.00021 -0.00297 0.00000 -0.00297 0.99649 D55 3.09822 0.00020 -0.00273 0.00000 -0.00273 3.09549 D56 -1.08704 0.00013 -0.00286 0.00000 -0.00286 -1.08990 D57 -1.12734 -0.00013 -0.00438 0.00000 -0.00438 -1.13173 D58 0.97142 -0.00014 -0.00414 0.00000 -0.00414 0.96728 D59 3.06934 -0.00020 -0.00427 0.00000 -0.00427 3.06507 D60 3.08232 -0.00001 -0.00513 0.00000 -0.00513 3.07719 D61 -1.10211 -0.00002 -0.00488 0.00000 -0.00488 -1.10699 D62 0.99581 -0.00008 -0.00501 0.00000 -0.00501 0.99080 D63 2.35588 0.00036 0.00596 0.00000 0.00596 2.36184 D64 -0.79525 0.00035 0.00362 0.00000 0.00362 -0.79164 D65 -1.78772 -0.00037 0.00359 0.00000 0.00359 -1.78413 D66 1.34434 -0.00039 0.00125 0.00000 0.00125 1.34558 D67 0.29388 0.00008 0.00626 0.00000 0.00626 0.30014 D68 -2.85725 0.00006 0.00391 0.00000 0.00391 -2.85334 D69 -0.01275 -0.00002 -0.00076 0.00000 -0.00076 -0.01351 D70 3.14047 0.00002 0.00133 0.00000 0.00133 -3.14139 D71 3.09905 0.00001 0.00139 0.00000 0.00139 3.10044 D72 -0.03092 0.00005 0.00348 0.00000 0.00348 -0.02744 D73 2.88043 0.00002 -0.00583 0.00000 -0.00583 2.87459 D74 -0.26047 0.00000 -0.00694 0.00000 -0.00694 -0.26742 D75 -0.27336 -0.00001 -0.00803 0.00000 -0.00803 -0.28139 D76 2.86892 -0.00003 -0.00914 0.00000 -0.00914 2.85978 D77 3.13085 -0.00003 -0.00216 0.00000 -0.00216 3.12869 D78 -0.03198 -0.00003 -0.00317 0.00000 -0.00317 -0.03515 D79 -0.01143 -0.00001 -0.00106 0.00000 -0.00106 -0.01249 D80 3.10893 -0.00001 -0.00207 0.00000 -0.00207 3.10686 D81 -3.13355 0.00002 0.00165 0.00000 0.00165 -3.13190 D82 0.00138 0.00003 0.00226 0.00000 0.00226 0.00364 D83 0.00872 -0.00000 0.00057 0.00000 0.00057 0.00929 D84 -3.13954 0.00001 0.00118 0.00000 0.00118 -3.13836 D85 0.00599 0.00001 0.00048 0.00000 0.00048 0.00648 D86 3.13709 0.00001 0.00061 0.00000 0.00061 3.13770 D87 -3.11463 0.00002 0.00153 0.00000 0.00153 -3.11310 D88 0.01646 0.00002 0.00166 0.00000 0.00166 0.01812 D89 3.14074 0.00001 0.00053 0.00000 0.00053 3.14127 D90 0.00227 0.00001 0.00061 0.00000 0.00061 0.00287 D91 0.00957 0.00000 0.00039 0.00000 0.00039 0.00996 D92 -3.12890 0.00000 0.00047 0.00000 0.00047 -3.12843 D93 3.13977 -0.00002 -0.00100 0.00000 -0.00100 3.13877 D94 0.00019 -0.00002 -0.00112 0.00000 -0.00112 -0.00093 D95 -0.00495 -0.00002 -0.00108 0.00000 -0.00108 -0.00603 D96 3.13866 -0.00002 -0.00120 0.00000 -0.00120 3.13746 D97 -0.00062 0.00002 0.00049 0.00000 0.00049 -0.00013 D98 -3.13549 0.00000 -0.00012 0.00000 -0.00012 -3.13561 D99 3.13894 0.00002 0.00061 0.00000 0.00061 3.13955 D100 0.00408 0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11100 -0.00005 0.00126 0.00000 0.00126 -3.10974 D102 0.01611 -0.00003 0.00343 0.00000 0.00343 0.01954 D103 0.00000 0.00005 -0.00144 0.00000 -0.00144 -0.00144 D104 3.12711 0.00007 0.00073 0.00000 0.00073 3.12784 D105 -0.02429 -0.00011 -0.00090 0.00000 -0.00090 -0.02519 D106 3.10844 -0.00008 -0.00102 0.00000 -0.00102 3.10742 D107 -3.13489 -0.00004 0.00220 0.00000 0.00220 -3.13269 D108 -0.00216 -0.00002 0.00208 0.00000 0.00208 -0.00008 D109 -3.14125 -0.00002 0.00005 0.00000 0.00005 -3.14120 D110 0.00185 -0.00004 0.00021 0.00000 0.00021 0.00206 D111 0.01499 -0.00004 -0.00214 0.00000 -0.00214 0.01284 D112 -3.12510 -0.00006 -0.00198 0.00000 -0.00198 -3.12708 D113 3.14155 -0.00002 0.00064 0.00000 0.00064 -3.14100 D114 -0.00287 0.00002 0.00128 0.00000 0.00128 -0.00160 D115 -0.00156 -0.00001 0.00048 0.00000 0.00048 -0.00107 D116 3.13721 0.00003 0.00112 0.00000 0.00112 3.13833 D117 -0.00055 0.00003 0.00009 0.00000 0.00009 -0.00046 D118 3.14079 0.00004 0.00041 0.00000 0.00041 3.14120 D119 -3.13926 -0.00001 -0.00056 0.00000 -0.00056 -3.13982 D120 0.00208 0.00000 -0.00024 0.00000 -0.00024 0.00184 D121 3.13533 0.00002 -0.00153 0.00000 -0.00153 3.13380 D122 0.00245 -0.00002 -0.00142 0.00000 -0.00142 0.00103 D123 -0.00602 0.00001 -0.00184 0.00000 -0.00184 -0.00786 D124 -3.13889 -0.00003 -0.00173 0.00000 -0.00173 -3.14063 Item Value Threshold Converged? Maximum Force 0.053149 0.000002 NO RMS Force 0.003846 0.000001 NO Maximum Displacement 0.073827 0.000006 NO RMS Displacement 0.013846 0.000004 NO Predicted change in Energy=-2.795388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989576 7.932722 6.655261 2 9 0 -2.048466 10.786348 2.831815 3 9 0 2.369490 9.509980 -0.033354 4 8 0 1.063237 8.401842 4.432457 5 7 0 1.116201 11.122814 5.115014 6 7 0 2.082119 10.826760 6.007224 7 7 0 2.796649 12.409208 4.554720 8 7 0 -0.504009 7.371654 6.474199 9 7 0 3.790394 4.335392 11.992524 10 6 0 3.063974 11.625367 5.630400 11 6 0 1.562635 12.059117 4.254209 12 6 0 -0.124517 10.393509 5.118200 13 6 0 -0.076270 9.167875 4.167956 14 6 0 -1.366573 8.305759 4.350803 15 6 0 -1.345617 7.084269 3.427110 16 6 0 -1.491314 7.859293 5.778621 17 6 0 -2.204425 7.262088 8.025320 18 6 0 -0.879850 7.033867 7.754627 19 6 0 3.001907 4.797998 11.275734 20 6 0 0.115805 6.469345 8.673860 21 6 0 -0.119512 6.405004 10.053590 22 6 0 0.820940 5.856450 10.908812 23 6 0 2.028373 5.364759 10.395346 24 6 0 2.278127 5.434440 9.019390 25 6 0 1.329006 5.981839 8.171421 26 6 0 0.036570 9.653991 2.730891 27 6 0 1.163705 9.344223 1.971444 28 6 0 1.277882 9.821899 0.674949 29 6 0 0.301240 10.612503 0.088992 30 6 0 -0.827857 10.929808 0.836443 31 6 0 -0.939436 10.449643 2.130149 32 1 0 4.008020 11.647103 6.157252 33 1 0 0.960257 12.445461 3.443358 34 1 0 0.944296 8.018616 5.319613 35 1 0 -2.230698 8.930578 4.106761 36 1 0 -2.751771 7.052640 8.932968 37 1 0 -1.038816 6.806198 10.468538 38 1 0 0.634390 5.812783 11.976586 39 1 0 3.215039 5.056862 8.623756 40 1 0 1.516967 6.032235 7.104691 41 1 0 1.949412 8.739742 2.406778 42 1 0 0.429710 10.968678 -0.926774 43 1 0 -1.624477 11.544371 0.431917 44 1 0 -0.941836 11.060932 4.837152 45 1 0 -0.279869 10.058431 6.145530 46 1 0 -0.449868 6.490514 3.621334 47 1 0 -2.227664 6.459970 3.592100 48 1 0 -1.333281 7.398129 2.380277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783067 0.000000 5 N 5.422772 3.916800 5.538742 2.805776 0.000000 6 N 5.875159 5.210239 6.189109 3.065655 1.347844 7 N 7.611281 5.392330 5.444117 4.367911 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306236 9 N 9.348537 12.634306 13.168791 9.007109 10.025993 10 C 7.164596 5.888385 6.085662 3.978584 2.076536 11 C 6.596576 4.084508 5.052951 3.695515 1.347943 12 C 4.077572 3.013878 5.791304 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831968 15 C 3.720676 3.814939 5.626803 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715597 6.278314 9.534985 4.988519 5.865291 18 C 2.543125 6.299273 8.794430 4.084575 5.260348 19 C 8.189819 11.518089 12.267771 7.973492 9.028491 20 C 3.982412 7.579583 9.494216 4.756225 5.943144 21 C 4.703172 8.664356 10.843544 6.081397 6.940767 22 C 6.076482 9.888138 11.639471 6.962823 7.835169 23 C 6.764798 10.159786 11.227511 6.761022 7.865696 24 C 6.291201 9.254642 9.928270 5.596552 6.996558 25 C 4.975423 7.937381 8.991592 4.461715 5.984692 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637187 3.612156 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818349 3.615856 2.346953 4.932884 5.117174 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937946 6.962791 6.750976 4.709393 3.118294 33 H 6.803110 3.489850 4.763456 4.164105 2.137322 34 H 4.155320 4.775574 5.736689 0.973682 3.115680 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187439 10.614178 6.052209 6.790015 37 H 4.428950 8.670670 11.367354 6.587791 7.206767 38 H 6.778183 10.749926 12.685365 7.987554 8.689634 39 H 7.116375 9.699386 9.771938 5.778074 7.315201 40 H 4.911493 7.319246 7.985811 3.600242 5.480276 41 H 6.564640 4.511350 2.593063 2.236707 3.702407 42 H 8.854141 4.505729 2.586262 5.975898 6.082617 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157458 2.306817 6.090334 3.354826 2.077632 45 H 3.481519 3.826030 6.745259 2.735478 2.035654 46 H 4.211270 4.651134 5.515678 2.569159 5.112911 47 H 3.483169 4.396327 6.601538 3.912428 5.936566 48 H 4.615690 3.492192 4.898576 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321052 0.000000 9 N 8.993324 11.022474 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702991 0.000000 11 C 2.204910 1.317445 5.583161 11.157972 2.082320 12 C 2.418122 3.593573 3.333820 9.964117 3.456342 13 C 3.285338 4.348504 2.954341 9.976363 4.247250 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693207 6.839946 3.174216 10.358631 6.702280 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929086 7.971741 2.304212 7.761579 7.247749 18 C 5.119835 7.256055 1.376535 6.859498 6.414667 19 C 8.059105 10.156016 6.478417 1.161681 8.859267 20 C 5.473976 7.709489 2.456998 5.391649 6.673748 21 C 6.385310 8.648238 3.727504 4.830126 7.546614 22 C 7.093668 9.338980 4.870023 3.507949 8.134693 23 C 7.006566 9.182996 5.080943 2.591387 7.935515 24 C 6.179699 8.297561 4.239230 3.512034 7.101436 25 C 5.359495 7.519679 2.858687 4.834257 6.427777 26 C 4.036585 4.305301 4.417426 11.320624 4.632348 27 C 4.396466 4.328274 5.191060 11.506950 4.711963 28 C 5.485408 4.904431 6.542946 12.825832 5.567685 29 C 6.184085 5.421987 7.205720 13.902171 6.274217 30 C 5.934269 5.399190 6.674551 13.757641 6.213869 31 C 4.929881 4.865879 5.341759 12.530834 5.446226 32 H 2.098706 2.148565 6.224012 9.357289 1.081327 33 H 3.232983 2.146807 6.088809 12.119040 3.143459 34 H 3.106948 4.826342 1.961942 8.135978 4.195030 35 H 5.080124 6.129907 3.319105 10.934099 6.133263 36 H 6.794885 8.868306 3.346603 7.716491 8.101832 37 H 6.768196 9.004319 4.069459 5.634597 7.966483 38 H 7.929008 10.162297 5.831148 3.484723 8.942208 39 H 6.435951 8.413625 4.879567 3.492871 7.219990 40 H 4.950889 6.986109 2.505176 5.651430 5.987478 41 H 4.163709 4.335487 4.943163 10.708596 4.467754 42 H 7.129581 6.142012 8.281595 14.906473 7.096980 43 H 6.733340 6.106702 7.428068 14.660758 7.000883 44 H 3.250878 3.984205 4.059851 10.900744 4.122420 45 H 2.487659 4.185904 2.716070 9.138247 3.728529 46 H 5.559357 6.814838 2.986332 9.628145 6.538359 47 H 6.593626 7.846260 3.479748 10.549785 7.670556 48 H 6.047745 6.848025 4.177151 11.314932 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821610 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954072 2.511769 1.501186 2.480221 17 C 7.171018 4.752174 4.800034 3.910667 4.681100 18 C 6.593314 4.336873 4.250169 3.666145 4.352801 19 C 10.202801 8.888166 8.893340 8.907450 9.258990 20 C 7.271326 5.300900 5.255676 4.925311 5.481083 21 C 8.272329 6.345571 6.502000 6.139202 6.773106 22 C 9.127263 7.416872 7.563707 7.334290 7.885263 23 C 9.096423 7.600759 7.594314 7.530713 7.930753 24 C 8.191777 6.751618 6.558820 6.582098 6.864914 25 C 7.234116 5.558572 5.305974 5.221482 5.556748 26 C 3.230171 2.504412 1.521249 2.531927 2.999773 27 C 3.569427 3.558453 2.528498 3.625198 3.677371 28 C 4.230524 4.694245 3.802969 4.775324 4.685270 29 C 4.586158 5.051946 4.343663 5.125007 5.128704 30 C 4.320986 4.372156 3.842951 4.418888 4.665598 31 C 3.655462 3.097692 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175450 6.581343 7.545499 33 H 1.081482 2.862226 3.513118 4.834741 5.836069 34 H 4.224107 2.612097 1.920590 2.522134 3.114205 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682670 37 H 8.542751 6.506217 6.797157 6.307360 7.053592 38 H 9.975642 8.282298 8.528562 8.268697 8.867392 39 H 8.417538 7.205648 6.898354 7.057239 7.205213 40 H 6.667131 5.065701 4.582035 4.589946 4.777631 41 H 3.818488 3.793144 2.718167 3.868246 3.826080 42 H 5.414348 6.097516 5.427263 6.178235 6.098912 43 H 5.003256 5.053277 4.690700 5.090461 5.379727 44 H 2.758364 1.091994 2.186480 2.829826 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954833 4.192831 2.758013 2.160460 1.092078 47 H 6.793762 4.714333 3.506118 2.173487 1.093150 48 H 5.798514 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265878 6.742932 27 C 4.873268 7.233878 6.554316 10.517460 7.367863 28 C 6.129253 8.526842 7.908904 11.857001 8.750578 29 C 6.570030 8.971562 8.541871 12.893613 9.534155 30 C 5.856054 8.187005 7.939919 12.698227 9.067047 31 C 4.508419 6.820099 6.580716 11.450633 7.731524 32 H 6.688314 7.830230 6.908315 8.609376 6.949233 33 H 5.700578 7.607690 7.159495 11.135445 7.986565 34 H 2.483600 4.219909 3.197895 7.076829 3.786504 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762350 6.913259 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494981 8.736936 8.632566 13.583275 9.834333 44 H 3.382127 5.117593 4.973203 9.809831 6.076315 45 H 2.537407 3.880343 3.478097 8.047435 4.408010 46 H 2.758995 4.803008 4.190969 8.565582 5.084137 47 H 2.698368 4.505260 4.412775 9.441864 5.596089 48 H 3.433132 5.713485 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006035 7.897747 6.689878 27 C 8.695213 9.599927 9.356597 8.136453 7.054974 28 C 10.079027 10.984786 10.719863 9.480505 8.422931 29 C 10.824661 11.830411 11.693705 10.510586 9.371500 30 C 10.292298 11.397812 11.423679 10.334738 9.106940 31 C 8.933773 10.062866 10.147780 9.108601 7.848826 32 H 7.726420 8.140421 7.832515 7.055603 6.582493 33 H 9.019323 9.958287 9.980349 9.054464 8.016793 34 H 5.113312 5.994107 5.829343 4.705891 3.525517 35 H 6.797087 8.064158 8.390534 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048282 8.672599 7.399981 6.420440 42 H 11.903661 12.898412 12.733815 11.531288 10.414147 43 H 11.011567 12.169546 12.280100 11.238606 9.978214 44 H 7.040249 8.188960 8.494825 7.714706 6.486237 45 H 5.352212 6.446494 6.739398 6.015290 4.828180 46 H 6.441301 7.424576 7.300427 6.139727 4.911866 47 H 6.796924 7.949371 8.099228 7.128066 5.817962 48 H 7.831939 8.930473 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560069 6.390670 7.185707 7.225733 33 H 3.025410 3.438836 3.827276 3.878892 3.505789 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596967 10.010465 9.180828 37 H 8.314900 9.137465 10.505995 11.136367 10.479786 38 H 10.029713 10.623281 12.008917 12.824320 12.346048 39 H 8.121707 8.175738 9.467929 10.592335 10.558349 40 H 5.868459 6.119173 7.467281 8.466219 8.293090 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877119 4.928626 4.004480 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670069 4.771208 5.480182 5.254124 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192079 3.949807 4.272452 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822236 4.808071 0.000000 35 H 2.807475 7.106731 4.793402 3.518988 0.000000 36 H 7.816812 8.631829 8.543857 5.258361 5.204848 37 H 9.100182 8.215358 9.227716 5.649258 6.812178 38 H 10.996805 8.904230 10.812705 7.019760 8.936639 39 H 9.407906 7.081224 9.301181 4.984538 8.066286 40 H 7.091789 6.215281 7.405724 2.731329 5.606511 41 H 3.368342 5.172685 3.973069 3.164631 4.516601 42 H 3.389504 7.965425 4.643320 6.927122 6.047157 43 H 2.133472 8.032125 4.069593 6.551269 4.550154 44 H 2.775166 5.156291 2.734509 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518247 3.038810 46 H 4.258875 7.272829 6.122215 2.676367 3.059560 47 H 4.440082 8.507062 6.783145 3.933829 2.523646 48 H 3.086976 7.800565 5.644999 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812496 10.093444 7.335955 5.439484 42 H 11.075726 12.220309 13.896829 11.572392 9.489732 43 H 9.680615 11.114272 13.085601 11.515855 9.207509 44 H 6.009824 7.058659 8.999948 8.225986 6.039473 45 H 4.786951 5.462730 7.270668 6.585718 4.512080 46 H 5.816202 6.879732 8.452524 6.364835 4.026441 47 H 5.399150 6.987033 8.883119 7.543825 5.152039 48 H 6.713363 8.115236 9.923416 8.071541 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925580 4.483950 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505812 6.443050 6.090448 4.754889 4.373843 47 H 4.904112 6.914500 6.016787 4.936837 4.823156 48 H 3.546365 5.176248 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.5085608299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6DIni: Non-standard D2/D3 S6 parameter, value= 1.000000 R6DIni: Non-standard D2/D3 S8 parameter, value= 0.928000 R6DIni: Non-standard D2/D3 SR6 parameter, value= 1.287000 Nuclear repulsion after empirical dispersion term = 3132.4711454485 Hartrees. 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-62342.chk" B after Tr= -0.000504 -0.000070 0.000141 Rot= 1.000000 0.000004 -0.000010 0.000009 Ang= 0.00 deg. B after Tr= 0.006867 0.000864 -0.001187 Rot= 1.000000 -0.000036 0.000111 -0.000172 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RPBE1PBE) = -1793.76755052 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000000832 -0.000000646 2 9 -0.000000023 -0.000000367 -0.000000270 3 9 0.000000751 0.000000853 0.000000435 4 8 0.000000233 0.000000208 0.000000142 5 7 -0.000000363 0.000000315 0.000000362 6 7 -0.000000713 0.000000358 0.000000356 7 7 -0.000000714 0.000000682 0.000000599 8 7 0.000000159 -0.000000254 -0.000000296 9 7 -0.000000217 0.000000325 0.000000315 10 6 -0.000000750 0.000000535 0.000000851 11 6 -0.000000702 0.000000250 0.000000487 12 6 -0.000000331 -0.000000009 0.000000086 13 6 0.000000022 -0.000000095 -0.000000037 14 6 0.000000265 -0.000000291 -0.000000319 15 6 0.000000667 -0.000000219 -0.000000426 16 6 -0.000000023 -0.000000403 -0.000000376 17 6 -0.000000256 -0.000000773 -0.000000475 18 6 -0.000000101 -0.000000453 -0.000000249 19 6 -0.000000139 0.000000122 0.000000264 20 6 -0.000000125 -0.000000285 -0.000000174 21 6 -0.000000335 -0.000000457 -0.000000209 22 6 -0.000000358 -0.000000286 -0.000000122 23 6 -0.000000237 0.000000066 0.000000038 24 6 0.000000048 0.000000175 0.000000112 25 6 0.000000140 0.000000036 0.000000018 26 6 0.000000234 0.000000219 -0.000000000 27 6 0.000000377 0.000000443 0.000000158 28 6 0.000000560 0.000000551 0.000000262 29 6 0.000000450 0.000000408 0.000000188 30 6 0.000000307 0.000000039 -0.000000018 31 6 0.000000165 -0.000000066 -0.000000078 32 1 -0.000000767 0.000000792 0.000000887 33 1 -0.000000481 0.000000283 0.000000426 34 1 0.000000118 0.000000170 0.000000038 35 1 0.000000169 -0.000000471 -0.000000427 36 1 -0.000000256 -0.000000941 -0.000000670 37 1 -0.000000517 -0.000000652 -0.000000385 38 1 -0.000000537 -0.000000395 -0.000000135 39 1 0.000000223 0.000000414 0.000000256 40 1 0.000000262 0.000000148 -0.000000020 41 1 0.000000527 0.000000560 0.000000326 42 1 0.000000578 0.000000476 0.000000186 43 1 0.000000222 -0.000000080 -0.000000127 44 1 -0.000000455 -0.000000237 -0.000000057 45 1 -0.000000476 -0.000000221 -0.000000020 46 1 0.000000798 -0.000000055 -0.000000286 47 1 0.000000800 -0.000000430 -0.000000599 48 1 0.000000804 -0.000000157 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000941 RMS 0.000000408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 288 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 189 190 191 192 193 194 195 196 199 200 201 203 204 205 206 207 209 210 211 212 214 215 216 217 218 220 222 224 225 226 228 229 231 234 236 238 240 241 242 243 244 246 247 249 251 252 253 254 256 257 258 259 260 261 262 263 264 265 266 267 268 270 272 273 274 275 276 277 278 279 280 282 283 284 285 286 287 255 ITU= 0 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 0 -1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00007 0.00019 0.00219 0.00261 Eigenvalues --- 0.00350 0.00436 0.00531 0.00756 0.00842 Eigenvalues --- 0.01179 0.01236 0.01472 0.01544 0.01756 Eigenvalues --- 0.01822 0.01849 0.01944 0.02013 0.02037 Eigenvalues --- 0.02070 0.02108 0.02147 0.02166 0.02182 Eigenvalues --- 0.02240 0.02249 0.02295 0.02456 0.02540 Eigenvalues --- 0.02613 0.02830 0.03014 0.03529 0.03670 Eigenvalues --- 0.04060 0.04410 0.04495 0.04935 0.05103 Eigenvalues --- 0.05336 0.05401 0.05753 0.05914 0.06459 Eigenvalues --- 0.06771 0.07163 0.07659 0.08290 0.09362 Eigenvalues --- 0.10138 0.10282 0.11332 0.11662 0.12229 Eigenvalues --- 0.12674 0.13239 0.13447 0.14282 0.14491 Eigenvalues --- 0.14794 0.14924 0.15383 0.15477 0.15783 Eigenvalues --- 0.16235 0.16802 0.16988 0.17637 0.18125 Eigenvalues --- 0.18524 0.19657 0.19718 0.20308 0.20651 Eigenvalues --- 0.21216 0.21528 0.21846 0.22107 0.22359 Eigenvalues --- 0.22699 0.23497 0.23626 0.24450 0.24662 Eigenvalues --- 0.25118 0.25508 0.26915 0.27432 0.28156 Eigenvalues --- 0.28631 0.30256 0.30340 0.31261 0.31742 Eigenvalues --- 0.32545 0.32872 0.33228 0.34062 0.34565 Eigenvalues --- 0.34719 0.34885 0.34910 0.35147 0.35492 Eigenvalues --- 0.35647 0.35692 0.36211 0.36459 0.37179 Eigenvalues --- 0.37266 0.37931 0.38290 0.38619 0.39646 Eigenvalues --- 0.40920 0.41573 0.41873 0.43083 0.43810 Eigenvalues --- 0.44030 0.45145 0.45680 0.46187 0.47047 Eigenvalues --- 0.47580 0.48300 0.49433 0.49977 0.50802 Eigenvalues --- 0.50962 0.52275 0.54485 0.55672 0.60108 Eigenvalues --- 0.64231 1.00220 1.36559 RFO step: Lambda= 0.00000000D+00 EMin= 2.89804556D-06 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00027907 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28328 -0.00000 0.00000 0.00002 0.00002 3.28329 R2 3.24201 0.00000 0.00000 0.00003 0.00003 3.24203 R3 2.56032 -0.00000 0.00000 -0.00000 -0.00000 2.56032 R4 2.52870 -0.00000 0.00000 -0.00001 -0.00001 2.52869 R5 2.64240 0.00000 0.00000 0.00001 0.00001 2.64241 R6 1.83999 -0.00000 0.00000 0.00000 0.00000 1.83999 R7 2.54706 -0.00000 0.00000 -0.00003 -0.00003 2.54702 R8 2.54724 -0.00000 0.00000 -0.00001 -0.00001 2.54724 R9 2.71968 0.00000 0.00000 -0.00001 -0.00001 2.71967 R10 2.49545 -0.00000 0.00000 0.00002 0.00002 2.49546 R11 2.56541 0.00000 0.00000 0.00004 0.00004 2.56545 R12 2.48961 0.00000 0.00000 0.00001 0.00001 2.48962 R13 2.46128 0.00000 0.00000 0.00000 0.00000 2.46129 R14 2.60128 0.00000 0.00000 -0.00003 -0.00003 2.60125 R15 2.19526 -0.00000 0.00000 -0.00001 -0.00001 2.19525 R16 2.04341 0.00000 0.00000 0.00001 0.00001 2.04342 R17 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04370 R18 2.93210 0.00000 0.00000 0.00003 0.00003 2.93213 R19 2.06357 0.00000 0.00000 0.00001 0.00001 2.06358 R20 2.06302 -0.00000 0.00000 -0.00001 -0.00001 2.06302 R21 2.95279 -0.00000 0.00000 -0.00005 -0.00005 2.95274 R22 2.87474 0.00000 0.00000 0.00001 0.00001 2.87475 R23 2.89423 0.00000 0.00000 -0.00000 -0.00000 2.89423 R24 2.83683 0.00000 0.00000 0.00001 0.00001 2.83684 R25 2.06721 -0.00000 0.00000 0.00001 0.00001 2.06723 R26 2.06373 0.00000 0.00000 -0.00001 -0.00001 2.06372 R27 2.06575 -0.00000 0.00000 -0.00000 -0.00000 2.06575 R28 2.06536 -0.00000 0.00000 0.00001 0.00001 2.06537 R29 2.59096 0.00000 0.00000 0.00000 0.00000 2.59096 R30 2.04168 -0.00000 0.00000 -0.00001 -0.00001 2.04167 R31 2.77411 0.00000 0.00000 -0.00003 -0.00003 2.77408 R32 2.70176 0.00000 0.00000 0.00002 0.00002 2.70178 R33 2.64775 -0.00000 0.00000 -0.00002 -0.00002 2.64773 R34 2.64694 0.00000 0.00000 -0.00000 -0.00000 2.64694 R35 2.61628 -0.00000 0.00000 0.00001 0.00001 2.61629 R36 2.05125 0.00000 0.00000 -0.00000 -0.00000 2.05125 R37 2.64784 -0.00000 0.00000 0.00000 0.00000 2.64785 R38 2.05002 0.00000 0.00000 0.00000 0.00000 2.05003 R39 2.64595 0.00000 0.00000 -0.00000 -0.00000 2.64594 R40 2.61816 0.00000 0.00000 0.00001 0.00001 2.61817 R41 2.05007 0.00000 0.00000 0.00000 0.00000 2.05007 R42 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R43 2.63422 -0.00000 0.00000 -0.00001 -0.00001 2.63421 R44 2.63652 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.61992 -0.00000 0.00000 -0.00001 -0.00001 2.61991 R46 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R47 2.62000 0.00000 0.00000 -0.00002 -0.00002 2.61998 R48 2.62816 -0.00000 0.00000 -0.00004 -0.00004 2.62813 R49 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R50 2.61622 -0.00000 0.00000 -0.00002 -0.00002 2.61620 R51 2.04923 -0.00000 0.00000 0.00000 0.00000 2.04923 A1 1.56256 0.00000 0.00000 0.00000 0.00000 1.56256 A2 1.86337 -0.00000 0.00000 -0.00003 -0.00003 1.86334 A3 1.91554 0.00000 0.00000 0.00002 0.00002 1.91555 A4 2.10022 -0.00000 0.00000 0.00002 0.00002 2.10024 A5 2.26390 -0.00000 0.00000 -0.00005 -0.00005 2.26385 A6 1.78351 0.00000 0.00000 0.00002 0.00002 1.78353 A7 1.78416 -0.00000 0.00000 0.00000 0.00000 1.78417 A8 1.96240 -0.00000 0.00000 -0.00001 -0.00001 1.96239 A9 2.01405 -0.00000 0.00000 -0.00003 -0.00003 2.01402 A10 2.12029 0.00000 0.00000 0.00003 0.00003 2.12032 A11 2.14882 0.00000 0.00000 0.00000 0.00000 2.14883 A12 1.92745 0.00000 0.00000 -0.00001 -0.00001 1.92744 A13 2.14417 0.00000 0.00000 0.00001 0.00001 2.14418 A14 2.21157 -0.00000 0.00000 -0.00001 -0.00001 2.21156 A15 1.95209 0.00000 0.00000 0.00001 0.00001 1.95210 A16 1.91235 -0.00000 0.00000 -0.00001 -0.00001 1.91235 A17 1.85490 0.00000 0.00000 0.00003 0.00003 1.85493 A18 1.92671 -0.00000 0.00000 -0.00003 -0.00003 1.92668 A19 1.91590 -0.00000 0.00000 -0.00000 -0.00000 1.91590 A20 1.89999 0.00000 0.00000 -0.00000 -0.00000 1.89999 A21 1.92009 0.00000 0.00000 -0.00001 -0.00001 1.92008 A22 1.92681 -0.00000 0.00000 -0.00002 -0.00002 1.92679 A23 1.86848 0.00000 0.00000 0.00002 0.00002 1.86850 A24 1.91610 0.00000 0.00000 0.00003 0.00003 1.91613 A25 1.90543 -0.00000 0.00000 -0.00004 -0.00004 1.90539 A26 1.92634 -0.00000 0.00000 0.00002 0.00002 1.92636 A27 1.93710 -0.00000 0.00000 -0.00002 -0.00002 1.93708 A28 1.92198 0.00000 0.00000 0.00001 0.00001 1.92199 A29 1.88710 -0.00000 0.00000 0.00003 0.00003 1.88714 A30 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91512 A31 1.90901 0.00000 0.00000 -0.00003 -0.00003 1.90898 A32 1.89275 -0.00000 0.00000 0.00002 0.00002 1.89276 A33 1.91514 0.00000 0.00000 0.00004 0.00004 1.91518 A34 1.93201 -0.00000 0.00000 -0.00002 -0.00002 1.93199 A35 1.92707 0.00000 0.00000 0.00002 0.00002 1.92709 A36 1.90126 0.00000 0.00000 0.00001 0.00001 1.90126 A37 1.89359 -0.00000 0.00000 -0.00002 -0.00002 1.89357 A38 1.89407 0.00000 0.00000 -0.00001 -0.00001 1.89406 A39 1.98236 -0.00000 0.00000 0.00000 0.00000 1.98236 A40 2.14003 0.00000 0.00000 -0.00001 -0.00001 2.14002 A41 2.16074 -0.00000 0.00000 0.00001 0.00001 2.16074 A42 1.92787 -0.00000 0.00000 -0.00002 -0.00002 1.92785 A43 2.11160 0.00000 0.00000 0.00003 0.00003 2.11162 A44 2.24339 0.00000 0.00000 -0.00000 -0.00000 2.24339 A45 1.98950 0.00000 0.00000 0.00003 0.00003 1.98953 A46 2.08478 0.00000 0.00000 0.00003 0.00003 2.08480 A47 2.20883 -0.00000 0.00000 -0.00006 -0.00006 2.20877 A48 2.11808 -0.00000 0.00000 -0.00001 -0.00001 2.11807 A49 2.09056 0.00000 0.00000 0.00000 0.00000 2.09057 A50 2.07454 0.00000 0.00000 0.00000 0.00000 2.07455 A51 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A52 2.09636 -0.00000 0.00000 -0.00002 -0.00002 2.09634 A53 2.07784 0.00000 0.00000 0.00002 0.00002 2.07786 A54 2.09212 0.00000 0.00000 -0.00001 -0.00001 2.09211 A55 2.10267 0.00000 0.00000 0.00002 0.00002 2.10269 A56 2.08835 -0.00000 0.00000 -0.00001 -0.00001 2.08833 A57 2.09466 -0.00000 0.00000 -0.00002 -0.00002 2.09464 A58 2.09832 0.00000 0.00000 0.00001 0.00001 2.09833 A59 2.09020 0.00000 0.00000 0.00001 0.00001 2.09021 A60 2.09315 -0.00000 0.00000 -0.00002 -0.00002 2.09314 A61 2.08876 0.00000 0.00000 0.00000 0.00000 2.08876 A62 2.10127 -0.00000 0.00000 0.00001 0.00001 2.10128 A63 2.10752 -0.00000 0.00000 0.00001 0.00001 2.10752 A64 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 A65 2.09638 0.00000 0.00000 -0.00000 -0.00000 2.09638 A66 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A67 2.13779 -0.00000 0.00000 -0.00001 -0.00001 2.13778 A68 2.04630 0.00000 0.00000 0.00001 0.00001 2.04631 A69 2.09382 -0.00000 0.00000 -0.00001 -0.00001 2.09381 A70 2.08494 0.00000 0.00000 0.00000 0.00000 2.08494 A71 2.10436 0.00000 0.00000 0.00001 0.00001 2.10436 A72 2.07358 0.00000 0.00000 -0.00000 -0.00000 2.07358 A73 2.07586 0.00000 0.00000 0.00000 0.00000 2.07586 A74 2.13375 -0.00000 0.00000 0.00000 0.00000 2.13375 A75 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 A76 2.09427 0.00000 0.00000 -0.00001 -0.00001 2.09426 A77 2.12332 -0.00000 0.00000 0.00000 0.00000 2.12333 A78 2.08119 0.00000 0.00000 0.00001 0.00001 2.08120 A79 2.12376 -0.00000 0.00000 -0.00000 -0.00000 2.12376 A80 2.07824 -0.00000 0.00000 -0.00001 -0.00001 2.07823 A81 2.08444 -0.00000 0.00000 -0.00001 -0.00001 2.08444 A82 2.05299 0.00000 0.00000 0.00002 0.00002 2.05301 A83 2.14572 0.00000 0.00000 -0.00001 -0.00001 2.14571 A84 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 A85 3.14457 -0.00000 0.00000 -0.00011 -0.00011 3.14446 D1 -0.00055 -0.00000 0.00000 -0.00007 -0.00007 -0.00062 D2 3.13027 -0.00000 0.00000 -0.00012 -0.00012 3.13015 D3 0.00785 0.00000 0.00000 0.00003 0.00003 0.00788 D4 -3.10852 -0.00000 0.00000 0.00009 0.00009 -3.10843 D5 1.17169 0.00000 0.00000 -0.00001 -0.00001 1.17168 D6 -0.94570 -0.00000 0.00000 -0.00003 -0.00003 -0.94573 D7 -3.04305 -0.00000 0.00000 -0.00005 -0.00005 -3.04311 D8 0.00975 0.00000 0.00000 0.00003 0.00003 0.00977 D9 3.06966 0.00000 0.00000 -0.00013 -0.00013 3.06953 D10 -0.01215 -0.00000 0.00000 -0.00005 -0.00005 -0.01220 D11 3.13150 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0.00000 -0.00001 -0.00001 -3.14087 D30 0.88567 0.00000 0.00000 -0.00005 -0.00005 0.88561 D31 3.00945 0.00000 0.00000 -0.00006 -0.00006 3.00939 D32 -1.15990 -0.00000 0.00000 -0.00005 -0.00005 -1.15994 D33 3.01983 0.00000 0.00000 -0.00008 -0.00008 3.01975 D34 -1.13957 0.00000 0.00000 -0.00009 -0.00009 -1.13966 D35 0.97427 -0.00000 0.00000 -0.00007 -0.00007 0.97420 D36 -1.16879 -0.00000 0.00000 -0.00010 -0.00010 -1.16889 D37 0.95499 -0.00000 0.00000 -0.00011 -0.00011 0.95488 D38 3.06883 -0.00000 0.00000 -0.00009 -0.00009 3.06873 D39 -1.01890 -0.00000 0.00000 -0.00000 -0.00000 -1.01891 D40 1.10532 0.00000 0.00000 -0.00003 -0.00003 1.10529 D41 -3.11269 0.00000 0.00000 0.00002 0.00002 -3.11267 D42 -3.13866 -0.00000 0.00000 -0.00000 -0.00000 -3.13866 D43 -1.01444 -0.00000 0.00000 -0.00003 -0.00003 -1.01447 D44 1.05073 -0.00000 0.00000 0.00002 0.00002 1.05075 D45 1.04332 0.00000 0.00000 0.00002 0.00002 1.04334 D46 -3.11565 0.00000 0.00000 -0.00001 -0.00001 -3.11565 D47 -1.05047 0.00000 0.00000 0.00004 0.00004 -1.05043 D48 -0.03800 -0.00000 0.00000 -0.00000 -0.00000 -0.03800 D49 3.13868 -0.00000 0.00000 -0.00003 -0.00003 3.13865 D50 2.03994 0.00000 0.00000 -0.00002 -0.00002 2.03991 D51 -1.06657 -0.00000 0.00000 -0.00005 -0.00005 -1.06661 D52 -2.13566 -0.00000 0.00000 0.00000 0.00000 -2.13565 D53 1.04102 -0.00000 0.00000 -0.00002 -0.00002 1.04100 D54 0.99649 0.00000 0.00000 0.00021 0.00021 0.99670 D55 3.09549 0.00000 0.00000 0.00022 0.00022 3.09571 D56 -1.08990 0.00000 0.00000 0.00020 0.00020 -1.08970 D57 -1.13173 -0.00000 0.00000 0.00021 0.00021 -1.13151 D58 0.96728 -0.00000 0.00000 0.00023 0.00023 0.96751 D59 3.06507 -0.00000 0.00000 0.00021 0.00021 3.06528 D60 3.07719 -0.00000 0.00000 0.00022 0.00022 3.07741 D61 -1.10699 -0.00000 0.00000 0.00023 0.00023 -1.10676 D62 0.99080 -0.00000 0.00000 0.00021 0.00021 0.99101 D63 2.36184 0.00000 0.00000 0.00029 0.00029 2.36213 D64 -0.79164 0.00000 0.00000 0.00024 0.00024 -0.79140 D65 -1.78413 -0.00000 0.00000 0.00027 0.00027 -1.78386 D66 1.34558 -0.00000 0.00000 0.00021 0.00021 1.34579 D67 0.30014 0.00000 0.00000 0.00023 0.00023 0.30037 D68 -2.85334 0.00000 0.00000 0.00018 0.00018 -2.85316 D69 -0.01351 -0.00000 0.00000 0.00001 0.00001 -0.01350 D70 -3.14139 -0.00000 0.00000 -0.00005 -0.00005 -3.14144 D71 3.10044 0.00000 0.00000 -0.00005 -0.00005 3.10039 D72 -0.02744 -0.00000 0.00000 -0.00011 -0.00011 -0.02755 D73 2.87459 -0.00000 0.00000 -0.00008 -0.00008 2.87451 D74 -0.26742 -0.00000 0.00000 -0.00009 -0.00009 -0.26751 D75 -0.28139 -0.00000 0.00000 -0.00002 -0.00002 -0.28141 D76 2.85978 0.00000 0.00000 -0.00003 -0.00003 2.85976 D77 3.12869 0.00000 0.00000 0.00004 0.00004 3.12873 D78 -0.03515 0.00000 0.00000 -0.00004 -0.00004 -0.03519 D79 -0.01249 0.00000 0.00000 0.00005 0.00005 -0.01244 D80 3.10686 -0.00000 0.00000 -0.00003 -0.00003 3.10683 D81 -3.13190 -0.00000 0.00000 0.00000 0.00000 -3.13190 D82 0.00364 -0.00000 0.00000 -0.00004 -0.00004 0.00360 D83 0.00929 0.00000 0.00000 -0.00001 -0.00001 0.00928 D84 -3.13836 -0.00000 0.00000 -0.00005 -0.00005 -3.13841 D85 0.00648 -0.00000 0.00000 -0.00004 -0.00004 0.00643 D86 3.13770 -0.00000 0.00000 -0.00007 -0.00007 3.13763 D87 -3.11310 0.00000 0.00000 0.00004 0.00004 -3.11306 D88 0.01812 0.00000 0.00000 0.00002 0.00002 0.01813 D89 3.14127 -0.00000 0.00000 -0.00006 -0.00006 3.14121 D90 0.00287 0.00000 0.00000 -0.00001 -0.00001 0.00286 D91 0.00996 -0.00000 0.00000 -0.00004 -0.00004 0.00993 D92 -3.12843 0.00000 0.00000 0.00001 0.00001 -3.12842 D93 3.13877 0.00000 0.00000 0.00010 0.00010 3.13887 D94 -0.00093 0.00000 0.00000 0.00007 0.00007 -0.00086 D95 -0.00603 0.00000 0.00000 0.00005 0.00005 -0.00597 D96 3.13746 -0.00000 0.00000 0.00002 0.00002 3.13748 D97 -0.00013 -0.00000 0.00000 -0.00004 -0.00004 -0.00017 D98 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D99 3.13955 -0.00000 0.00000 -0.00001 -0.00001 3.13954 D100 0.00408 0.00000 0.00000 0.00003 0.00003 0.00410 D101 -3.10974 0.00000 0.00000 0.00004 0.00004 -3.10970 D102 0.01954 -0.00000 0.00000 0.00002 0.00002 0.01956 D103 -0.00144 0.00000 0.00000 0.00007 0.00007 -0.00137 D104 3.12784 0.00000 0.00000 0.00004 0.00004 3.12788 D105 -0.02519 -0.00000 0.00000 -0.00001 -0.00001 -0.02521 D106 3.10742 0.00000 0.00000 -0.00010 -0.00010 3.10733 D107 -3.13269 -0.00000 0.00000 -0.00004 -0.00004 -3.13273 D108 -0.00008 -0.00000 0.00000 -0.00012 -0.00012 -0.00020 D109 -3.14120 -0.00000 0.00000 0.00000 0.00000 -3.14120 D110 0.00206 -0.00000 0.00000 0.00001 0.00001 0.00207 D111 0.01284 0.00000 0.00000 0.00002 0.00002 0.01287 D112 -3.12708 0.00000 0.00000 0.00003 0.00003 -3.12705 D113 -3.14100 -0.00000 0.00000 -0.00003 -0.00003 -3.14102 D114 -0.00160 0.00000 0.00000 -0.00004 -0.00004 -0.00163 D115 -0.00107 -0.00000 0.00000 -0.00004 -0.00004 -0.00111 D116 3.13833 0.00000 0.00000 -0.00005 -0.00005 3.13828 D117 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D118 3.14120 0.00000 0.00000 -0.00001 -0.00001 3.14119 D119 -3.13982 -0.00000 0.00000 -0.00000 -0.00000 -3.13982 D120 0.00184 -0.00000 0.00000 -0.00000 -0.00000 0.00184 D121 3.13380 0.00000 0.00000 0.00001 0.00001 3.13381 D122 0.00103 0.00000 0.00000 0.00009 0.00009 0.00113 D123 -0.00786 0.00000 0.00000 0.00001 0.00001 -0.00785 D124 -3.14063 0.00000 0.00000 0.00009 0.00009 -3.14053 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001425 0.000006 NO RMS Displacement 0.000279 0.000004 NO Predicted change in Energy=-3.595594D-11 Optimization stopped. -- Number of steps exceeded, NStep= 288 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7374 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3549 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3381 -DE/DX = 0.0 ! ! R5 R(4,13) 1.3983 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9737 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3478 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3479 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4392 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3205 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3576 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3174 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3025 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3765 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1617 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0813 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.092 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5625 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5213 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5316 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5012 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0939 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0921 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0929 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3711 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.468 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4297 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4011 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4007 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3845 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4012 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4002 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3855 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0843 -DE/DX = 0.0 ! ! R43 R(26,27) 1.394 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3952 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0827 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3864 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3907 -DE/DX = 0.0 ! ! R49 R(29,42) 1.084 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3844 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0844 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5279 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7618 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.753 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.3351 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.7091 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.1885 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2253 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.4366 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3946 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.4853 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1187 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4344 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8527 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.7129 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.847 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.5694 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2799 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3906 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7727 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.8615 -DE/DX = 0.0 ! ! A21 A(4,13,12) 110.0127 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.397 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.0569 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.7864 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.1708 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3723 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9864 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.1218 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1251 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7281 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.3763 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.4474 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.7317 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6947 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4139 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.9344 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.4937 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5215 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.5811 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6143 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8015 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4574 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.987 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5368 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9917 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4504 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5534 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.3566 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7806 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.8628 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8238 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1114 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0527 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8692 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4755 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6526 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.014 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2256 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7601 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.928 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6772 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3947 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7522 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1331 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1137 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.2405 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4858 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2448 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9667 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.4582 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5712 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.8071 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9379 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.2549 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.3496 -DE/DX = 0.0 ! ! A76 A(28,29,42) 119.9925 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6578 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2438 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6824 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.0738 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4293 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6288 -DE/DX = 0.0 ! ! A83 A(26,31,30) 122.9399 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.8878 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1643 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0354 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.3443 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4513 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1002 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 67.1324 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -54.1864 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -174.3573 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5599 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.8709 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.6988 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.425 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.4366 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.6872 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -91.5599 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 145.6944 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.2269 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 82.7003 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -40.0454 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -157.5129 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2639 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3132 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1355 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.7049 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4914 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.6383 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3949 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7661 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7627 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9589 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 50.742 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.4253 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -66.4599 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.0192 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.2975 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 55.8173 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.9726 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.7107 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.8255 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.379 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.3284 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.3431 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.8321 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.1248 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.2038 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.779 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.5137 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.1851 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.1773 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) 179.8317 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.8785 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.1125 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.364 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.645 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.1064 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.3713 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4353 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.8309 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.434 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.6274 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.3225 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.4125 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.7808 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.3402 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.344 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.2076 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.1083 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.21 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.4741 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7733 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9911 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.6391 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5787 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.6972 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3274 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.1235 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.8519 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.263 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -2.0163 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7126 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0081 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4444 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.2064 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5316 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8176 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3687 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.773 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.3653 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.039 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9781 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.164 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.5688 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.2452 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8441 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) -0.0492 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3423 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.7644 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.01 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6574 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8825 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2351 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1724 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.1207 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0785 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.2146 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.4442 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0366 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.492 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0112 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9775 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1185 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.7374 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.1666 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9674 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0935 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0636 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8104 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.027 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9771 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8987 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.1054 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.5542 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0646 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4498 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.9394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989576 7.932722 6.655261 2 9 0 -2.048466 10.786348 2.831815 3 9 0 2.369490 9.509980 -0.033354 4 8 0 1.063237 8.401842 4.432457 5 7 0 1.116201 11.122814 5.115014 6 7 0 2.082119 10.826760 6.007224 7 7 0 2.796649 12.409208 4.554720 8 7 0 -0.504009 7.371654 6.474199 9 7 0 3.790394 4.335392 11.992524 10 6 0 3.063974 11.625367 5.630400 11 6 0 1.562635 12.059117 4.254209 12 6 0 -0.124517 10.393509 5.118200 13 6 0 -0.076270 9.167875 4.167956 14 6 0 -1.366573 8.305759 4.350803 15 6 0 -1.345617 7.084269 3.427110 16 6 0 -1.491314 7.859293 5.778621 17 6 0 -2.204425 7.262088 8.025320 18 6 0 -0.879850 7.033867 7.754627 19 6 0 3.001907 4.797998 11.275734 20 6 0 0.115805 6.469345 8.673860 21 6 0 -0.119512 6.405004 10.053590 22 6 0 0.820940 5.856450 10.908812 23 6 0 2.028373 5.364759 10.395346 24 6 0 2.278127 5.434440 9.019390 25 6 0 1.329006 5.981839 8.171421 26 6 0 0.036570 9.653991 2.730891 27 6 0 1.163705 9.344223 1.971444 28 6 0 1.277882 9.821899 0.674949 29 6 0 0.301240 10.612503 0.088992 30 6 0 -0.827857 10.929808 0.836443 31 6 0 -0.939436 10.449643 2.130149 32 1 0 4.008020 11.647103 6.157252 33 1 0 0.960257 12.445461 3.443358 34 1 0 0.944296 8.018616 5.319613 35 1 0 -2.230698 8.930578 4.106761 36 1 0 -2.751771 7.052640 8.932968 37 1 0 -1.038816 6.806198 10.468538 38 1 0 0.634390 5.812783 11.976586 39 1 0 3.215039 5.056862 8.623756 40 1 0 1.516967 6.032235 7.104691 41 1 0 1.949412 8.739742 2.406778 42 1 0 0.429710 10.968678 -0.926774 43 1 0 -1.624477 11.544371 0.431917 44 1 0 -0.941836 11.060932 4.837152 45 1 0 -0.279869 10.058431 6.145530 46 1 0 -0.449868 6.490514 3.621334 47 1 0 -2.227664 6.459970 3.592100 48 1 0 -1.333281 7.398129 2.380277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862881 0.000000 3 F 8.714638 5.418178 0.000000 4 O 4.646098 4.234456 4.783067 0.000000 5 N 5.422772 3.916800 5.538742 2.805776 0.000000 6 N 5.875159 5.210239 6.189109 3.065655 1.347844 7 N 7.611281 5.392330 5.444117 4.367911 2.189211 8 N 2.554530 5.226131 7.428169 2.772411 4.306236 9 N 9.348537 12.634306 13.168791 9.007109 10.025993 10 C 7.164596 5.888385 6.085662 3.978584 2.076536 11 C 6.596576 4.084508 5.052951 3.695515 1.347943 12 C 4.077572 3.013878 5.791304 2.418210 1.439193 13 C 4.024878 2.879981 4.873375 1.398299 2.478042 14 C 2.843207 2.987578 5.884654 2.433079 3.831968 15 C 3.720676 3.814939 5.626803 2.923918 5.021894 16 C 1.737434 4.190673 7.170052 2.938069 4.229667 17 C 1.715597 6.278314 9.534985 4.988519 5.865291 18 C 2.543125 6.299273 8.794430 4.084575 5.260348 19 C 8.189819 11.518089 12.267771 7.973492 9.028491 20 C 3.982412 7.579583 9.494216 4.756225 5.943144 21 C 4.703172 8.664356 10.843544 6.081397 6.940767 22 C 6.076482 9.888138 11.639471 6.962823 7.835169 23 C 6.764798 10.159786 11.227511 6.761022 7.865696 24 C 6.291201 9.254642 9.928270 5.596552 6.996558 25 C 4.975423 7.937381 8.991592 4.461715 5.984692 26 C 5.246047 2.374825 3.619987 2.348882 3.001181 27 C 6.417181 3.624639 2.345338 2.637187 3.612156 28 C 7.585797 4.080052 1.338132 4.022623 4.629546 29 C 7.818349 3.615856 2.346953 4.932884 5.117174 30 C 6.893054 2.343497 3.604925 4.785202 4.703486 31 C 5.569076 1.354863 4.063583 3.674889 3.686221 32 H 7.937946 6.962791 6.750976 4.709393 3.118294 33 H 6.803110 3.489850 4.763456 4.164105 2.137322 34 H 4.155320 4.775574 5.736689 0.973682 3.115680 35 H 2.840152 2.258889 6.215947 3.351961 4.126040 36 H 2.453374 7.187439 10.614178 6.052209 6.790015 37 H 4.428950 8.670670 11.367354 6.587791 7.206767 38 H 6.778183 10.749926 12.685365 7.987554 8.689634 39 H 7.116375 9.699386 9.771938 5.778074 7.315201 40 H 4.911493 7.319246 7.985811 3.600242 5.480276 41 H 6.564640 4.511350 2.593063 2.236707 3.702407 42 H 8.854141 4.505729 2.586262 5.975898 6.082617 43 H 7.323764 2.552230 4.506329 5.753574 5.442465 44 H 4.157458 2.306817 6.090334 3.354826 2.077632 45 H 3.481519 3.826030 6.745259 2.735478 2.035654 46 H 4.211270 4.651134 5.515678 2.569159 5.112911 47 H 3.483169 4.396327 6.601538 3.912428 5.936566 48 H 4.615690 3.492192 4.898576 3.310918 5.229917 6 7 8 9 10 6 N 0.000000 7 N 2.263727 0.000000 8 N 4.340954 6.321052 0.000000 9 N 8.993324 11.022474 7.623168 0.000000 10 C 1.320533 1.357555 5.615744 9.702991 0.000000 11 C 2.204910 1.317445 5.583161 11.157972 2.082320 12 C 2.418122 3.593573 3.333820 9.964117 3.456342 13 C 3.285338 4.348504 2.954341 9.976363 4.247250 14 C 4.581774 5.849127 2.474951 10.037630 5.682157 15 C 5.693207 6.839946 3.174216 10.358631 6.702280 16 C 4.650543 6.370737 1.302456 8.884081 5.912354 17 C 5.929086 7.971741 2.304212 7.761579 7.247749 18 C 5.119835 7.256055 1.376535 6.859498 6.414667 19 C 8.059105 10.156016 6.478417 1.161681 8.859267 20 C 5.473976 7.709489 2.456998 5.391649 6.673748 21 C 6.385310 8.648238 3.727504 4.830126 7.546614 22 C 7.093668 9.338980 4.870023 3.507949 8.134693 23 C 7.006566 9.182996 5.080943 2.591387 7.935515 24 C 6.179699 8.297561 4.239230 3.512034 7.101436 25 C 5.359495 7.519679 2.858687 4.834257 6.427777 26 C 4.036585 4.305301 4.417426 11.320624 4.632348 27 C 4.396466 4.328274 5.191060 11.506950 4.711963 28 C 5.485408 4.904431 6.542946 12.825832 5.567685 29 C 6.184085 5.421987 7.205720 13.902171 6.274217 30 C 5.934269 5.399190 6.674551 13.757641 6.213869 31 C 4.929881 4.865879 5.341759 12.530834 5.446226 32 H 2.098706 2.148565 6.224012 9.357289 1.081327 33 H 3.232983 2.146807 6.088809 12.119040 3.143459 34 H 3.106948 4.826342 1.961942 8.135978 4.195030 35 H 5.080124 6.129907 3.319105 10.934099 6.133263 36 H 6.794885 8.868306 3.346603 7.716491 8.101832 37 H 6.768196 9.004319 4.069459 5.634597 7.966483 38 H 7.929008 10.162297 5.831148 3.484723 8.942208 39 H 6.435951 8.413625 4.879567 3.492871 7.219990 40 H 4.950889 6.986109 2.505176 5.651430 5.987478 41 H 4.163709 4.335487 4.943163 10.708596 4.467754 42 H 7.129581 6.142012 8.281595 14.906473 7.096980 43 H 6.733340 6.106702 7.428068 14.660758 7.000883 44 H 3.250878 3.984205 4.059851 10.900744 4.122420 45 H 2.487659 4.185904 2.716070 9.138247 3.728529 46 H 5.559357 6.814838 2.986332 9.628145 6.538359 47 H 6.593626 7.846260 3.479748 10.549785 7.670556 48 H 6.047745 6.848025 4.177151 11.314932 6.911490 11 12 13 14 15 11 C 0.000000 12 C 2.523333 0.000000 13 C 3.324564 1.551602 0.000000 14 C 4.762067 2.547607 1.562549 0.000000 15 C 5.821610 3.911770 2.549806 1.531563 0.000000 16 C 5.411928 2.954072 2.511769 1.501186 2.480221 17 C 7.171018 4.752174 4.800034 3.910667 4.681100 18 C 6.593314 4.336873 4.250169 3.666145 4.352801 19 C 10.202801 8.888166 8.893340 8.907450 9.258990 20 C 7.271326 5.300900 5.255676 4.925311 5.481083 21 C 8.272329 6.345571 6.502000 6.139202 6.773106 22 C 9.127263 7.416872 7.563707 7.334290 7.885263 23 C 9.096423 7.600759 7.594314 7.530713 7.930753 24 C 8.191777 6.751618 6.558820 6.582098 6.864914 25 C 7.234116 5.558572 5.305974 5.221482 5.556748 26 C 3.230171 2.504412 1.521249 2.531927 2.999773 27 C 3.569427 3.558453 2.528498 3.625198 3.677371 28 C 4.230524 4.694245 3.802969 4.775324 4.685270 29 C 4.586158 5.051946 4.343663 5.125007 5.128704 30 C 4.320986 4.372156 3.842951 4.418888 4.665598 31 C 3.655462 3.097692 2.557469 3.116086 3.629440 32 H 3.125897 4.441733 5.175450 6.581343 7.545499 33 H 1.081482 2.862226 3.513118 4.834741 5.836069 34 H 4.224107 2.612097 1.920590 2.522134 3.114205 35 H 4.919235 2.756660 2.168322 1.093923 2.157348 36 H 8.097512 5.711071 5.859852 4.948265 5.682670 37 H 8.542751 6.506217 6.797157 6.307360 7.053592 38 H 9.975642 8.282298 8.528562 8.268697 8.867392 39 H 8.417538 7.205648 6.898354 7.057239 7.205213 40 H 6.667131 5.065701 4.582035 4.589946 4.777631 41 H 3.818488 3.793144 2.718167 3.868246 3.826080 42 H 5.414348 6.097516 5.427263 6.178235 6.098912 43 H 5.003256 5.053277 4.690700 5.090461 5.379727 44 H 2.758364 1.091994 2.186480 2.829826 4.238527 45 H 3.312802 1.091704 2.178380 2.733831 4.167885 46 H 5.954833 4.192831 2.758013 2.160460 1.092078 47 H 6.793762 4.714333 3.506118 2.173487 1.093150 48 H 5.798514 4.234340 2.812095 2.169764 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.431632 0.000000 18 C 2.227063 1.371079 0.000000 19 C 7.731676 6.613836 5.697837 0.000000 20 C 3.591266 2.536240 1.467994 4.229980 0.000000 21 C 4.719338 3.032381 2.501762 3.717440 1.401131 22 C 5.973002 4.409442 3.771987 2.451850 2.422368 23 C 6.318627 5.208979 4.268148 1.429709 2.800275 24 C 5.530929 4.941836 3.759071 2.453570 2.421994 25 C 4.147834 3.761053 2.481840 3.719790 1.400701 26 C 3.852796 6.226896 5.739582 10.265878 6.742932 27 C 4.873268 7.233878 6.554316 10.517460 7.367863 28 C 6.129253 8.526842 7.908904 11.857001 8.750578 29 C 6.570030 8.971562 8.541871 12.893613 9.534155 30 C 5.856054 8.187005 7.939919 12.698227 9.067047 31 C 4.508419 6.820099 6.580716 11.450633 7.731524 32 H 6.688314 7.830230 6.908315 8.609376 6.949233 33 H 5.700578 7.607690 7.159495 11.135445 7.986565 34 H 2.483600 4.219909 3.197895 7.076829 3.786504 35 H 2.118834 4.259066 4.327727 9.790431 5.694044 36 H 3.491324 1.080408 2.211997 6.608841 2.937748 37 H 4.827948 2.745140 2.728080 4.583871 2.160437 38 H 6.864516 5.076599 4.648538 2.669479 3.407052 39 H 6.172372 5.881474 4.629477 2.673093 3.406299 40 H 3.761164 4.026022 2.677763 4.596302 2.148630 41 H 4.897256 7.141837 6.286034 9.762350 6.913259 42 H 7.636815 10.040790 9.621039 13.913831 10.607295 43 H 6.494981 8.736936 8.632566 13.583275 9.834333 44 H 3.382127 5.117593 4.973203 9.809831 6.076315 45 H 2.537407 3.880343 3.478097 8.047435 4.408010 46 H 2.758995 4.803008 4.190969 8.565582 5.084137 47 H 2.698368 4.505260 4.412775 9.441864 5.596089 48 H 3.433132 5.713485 5.405730 10.231505 6.524698 21 22 23 24 25 21 C 0.000000 22 C 1.384473 0.000000 23 C 2.410875 1.401179 0.000000 24 C 2.785720 2.423098 1.400175 0.000000 25 C 2.412433 2.786963 2.411586 1.385470 0.000000 26 C 8.012627 9.050688 9.006035 7.897747 6.689878 27 C 8.695213 9.599927 9.356597 8.136453 7.054974 28 C 10.079027 10.984786 10.719863 9.480505 8.422931 29 C 10.824661 11.830411 11.693705 10.510586 9.371500 30 C 10.292298 11.397812 11.423679 10.334738 9.106940 31 C 8.933773 10.062866 10.147780 9.108601 7.848826 32 H 7.726420 8.140421 7.832515 7.055603 6.582493 33 H 9.019323 9.958287 9.980349 9.054464 8.016793 34 H 5.113312 5.994107 5.829343 4.705891 3.525517 35 H 6.797087 8.064158 8.390534 7.529037 6.155324 36 H 2.933260 4.254303 5.276104 5.284498 4.287110 37 H 1.085477 2.134141 3.389802 3.870900 3.400426 38 H 2.148722 1.084826 2.155048 3.404412 3.871737 39 H 3.870548 3.404781 2.154416 1.084848 2.148793 40 H 3.393085 3.871265 3.396392 2.145413 1.084335 41 H 8.258643 9.048282 8.672599 7.399981 6.420440 42 H 11.903661 12.898412 12.733815 11.531288 10.414147 43 H 11.011567 12.169546 12.280100 11.238606 9.978214 44 H 7.040249 8.188960 8.494825 7.714706 6.486237 45 H 5.352212 6.446494 6.739398 6.015290 4.828180 46 H 6.441301 7.424576 7.300427 6.139727 4.911866 47 H 6.796924 7.949371 8.099228 7.128066 5.817962 48 H 7.831939 8.930473 8.926178 7.808723 6.529242 26 27 28 29 30 26 C 0.000000 27 C 1.393969 0.000000 28 C 2.407477 1.386402 0.000000 29 C 2.822839 2.428169 1.386445 0.000000 30 C 2.442104 2.787225 2.384885 1.390764 0.000000 31 C 1.395185 2.381248 2.725466 2.394185 1.384443 32 H 5.611137 5.560069 6.390670 7.185707 7.225733 33 H 3.025410 3.438836 3.827276 3.878892 3.505789 34 H 3.193729 3.607715 4.993597 5.873769 5.631552 35 H 2.748973 4.031458 4.988178 5.038060 4.081650 36 H 7.280635 8.309340 9.596967 10.010465 9.180828 37 H 8.314900 9.137465 10.505995 11.136367 10.479786 38 H 10.029713 10.623281 12.008917 12.824320 12.346048 39 H 8.121707 8.175738 9.467929 10.592335 10.558349 40 H 5.868459 6.119173 7.467281 8.466219 8.293090 41 H 2.144730 1.082704 2.149708 3.405265 3.869827 42 H 3.906594 3.402539 2.144765 1.084042 2.166084 43 H 3.408503 3.871014 3.383735 2.166647 1.084405 44 H 2.715345 3.948756 4.877119 4.928626 4.004480 45 H 3.453037 4.474035 5.692960 6.109528 5.407956 46 H 3.322213 3.670069 4.771208 5.480182 5.254124 47 H 4.008767 4.737808 5.665791 5.992550 5.434387 48 H 2.662393 3.192079 3.949807 4.272452 3.887368 31 32 33 34 35 31 C 0.000000 32 H 6.490670 0.000000 33 H 3.052317 4.158300 0.000000 34 H 4.430691 4.822236 4.808071 0.000000 35 H 2.807475 7.106731 4.793402 3.518988 0.000000 36 H 7.816812 8.631829 8.543857 5.258361 5.204848 37 H 9.100182 8.215358 9.227716 5.649258 6.812178 38 H 10.996805 8.904230 10.812705 7.019760 8.936639 39 H 9.407906 7.081224 9.301181 4.984538 8.066286 40 H 7.091789 6.215281 7.405724 2.731329 5.606511 41 H 3.368342 5.172685 3.973069 3.164631 4.516601 42 H 3.389504 7.965425 4.643320 6.927122 6.047157 43 H 2.133472 8.032125 4.069593 6.551269 4.550154 44 H 2.775166 5.156291 2.734509 3.611919 2.594812 45 H 4.087953 4.572746 3.812815 2.518247 3.038810 46 H 4.258875 7.272829 6.122215 2.676367 3.059560 47 H 4.440082 8.507062 6.783145 3.933829 2.523646 48 H 3.086976 7.800565 5.644999 3.769889 2.476794 36 37 38 39 40 36 H 0.000000 37 H 2.313639 0.000000 38 H 4.718786 2.461849 0.000000 39 H 6.299331 4.955672 4.297980 0.000000 40 H 4.754572 4.294941 4.956053 2.478379 0.000000 41 H 8.218187 8.812496 10.093444 7.335955 5.439484 42 H 11.075726 12.220309 13.896829 11.572392 9.489732 43 H 9.680615 11.114272 13.085601 11.515855 9.207509 44 H 6.009824 7.058659 8.999948 8.225986 6.039473 45 H 4.786951 5.462730 7.270668 6.585718 4.512080 46 H 5.816202 6.879732 8.452524 6.364835 4.026441 47 H 5.399150 6.987033 8.883119 7.543825 5.152039 48 H 6.713363 8.115236 9.923416 8.071541 5.684159 41 42 43 44 45 41 H 0.000000 42 H 4.288382 0.000000 43 H 4.953655 2.529258 0.000000 44 H 4.433279 5.925580 4.483950 0.000000 45 H 4.548286 7.165859 6.054863 1.776249 0.000000 46 H 3.505812 6.443050 6.090448 4.754889 4.373843 47 H 4.904112 6.914500 6.016787 4.936837 4.823156 48 H 3.546365 5.176248 4.590450 4.427821 4.729061 46 47 48 46 H 0.000000 47 H 1.778299 0.000000 48 H 1.773248 1.774423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0735363 0.0657711 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10547 -24.82102 -24.80104 -19.23188 -14.48668 Alpha occ. eigenvalues -- -14.43635 -14.41474 -14.40185 -14.38192 -10.33974 Alpha occ. eigenvalues -- -10.33740 -10.33314 -10.32938 -10.30799 -10.29858 Alpha occ. eigenvalues -- -10.29502 -10.29378 -10.29063 -10.28443 -10.28130 Alpha occ. eigenvalues -- -10.27835 -10.27550 -10.27501 -10.27321 -10.27099 Alpha occ. eigenvalues -- -10.26982 -10.26876 -10.26611 -10.26499 -10.25811 Alpha occ. eigenvalues -- -10.24307 -8.07421 -6.01118 -6.00755 -6.00484 Alpha occ. eigenvalues -- -1.27692 -1.26211 -1.10948 -1.07536 -1.03018 Alpha occ. eigenvalues -- -0.93723 -0.92989 -0.91433 -0.91349 -0.87236 Alpha occ. eigenvalues -- -0.85972 -0.85626 -0.83427 -0.81119 -0.80132 Alpha occ. eigenvalues -- -0.78877 -0.77003 -0.76542 -0.70298 -0.69265 Alpha occ. eigenvalues -- -0.67877 -0.66224 -0.65820 -0.64061 -0.63307 Alpha occ. eigenvalues -- -0.62485 -0.61165 -0.59115 -0.58831 -0.57186 Alpha occ. eigenvalues -- -0.56161 -0.55933 -0.55041 -0.53875 -0.52545 Alpha occ. eigenvalues -- -0.51424 -0.50802 -0.50408 -0.49583 -0.48688 Alpha occ. eigenvalues -- -0.48522 -0.48396 -0.47207 -0.46522 -0.46483 Alpha occ. eigenvalues -- -0.46140 -0.45878 -0.45190 -0.44821 -0.44530 Alpha occ. eigenvalues -- -0.43378 -0.42788 -0.42504 -0.41705 -0.40663 Alpha occ. eigenvalues -- -0.40460 -0.40165 -0.39953 -0.39172 -0.38668 Alpha occ. eigenvalues -- -0.37829 -0.37277 -0.36893 -0.36635 -0.36252 Alpha occ. eigenvalues -- -0.34482 -0.33580 -0.32857 -0.31979 -0.30805 Alpha occ. eigenvalues -- -0.30281 -0.29710 -0.29289 -0.28355 -0.28032 Alpha occ. eigenvalues -- -0.26584 -0.26068 -0.25379 Alpha virt. eigenvalues -- -0.07114 -0.04297 -0.02621 -0.02202 -0.00525 Alpha virt. eigenvalues -- -0.00202 0.02105 0.02960 0.04261 0.06977 Alpha virt. eigenvalues -- 0.07153 0.08060 0.09458 0.10183 0.10434 Alpha virt. eigenvalues -- 0.11077 0.12147 0.12870 0.13418 0.13699 Alpha virt. eigenvalues -- 0.14744 0.14792 0.15485 0.15747 0.16414 Alpha virt. eigenvalues -- 0.16681 0.16968 0.17412 0.17590 0.18093 Alpha virt. eigenvalues -- 0.18344 0.18993 0.19435 0.20244 0.21059 Alpha virt. eigenvalues -- 0.21898 0.22737 0.23132 0.23739 0.24435 Alpha virt. eigenvalues -- 0.25526 0.25955 0.26354 0.26903 0.28222 Alpha virt. eigenvalues -- 0.28502 0.29476 0.30148 0.31351 0.32373 Alpha virt. eigenvalues -- 0.32719 0.33497 0.33893 0.34817 0.36242 Alpha virt. eigenvalues -- 0.36482 0.38221 0.38720 0.40157 0.40997 Alpha virt. eigenvalues -- 0.43141 0.44092 0.44480 0.47416 0.47665 Alpha virt. eigenvalues -- 0.48846 0.49587 0.50211 0.50773 0.51528 Alpha virt. eigenvalues -- 0.52128 0.52949 0.53305 0.53774 0.53961 Alpha virt. eigenvalues -- 0.54186 0.54952 0.55438 0.55886 0.56403 Alpha virt. eigenvalues -- 0.56829 0.57391 0.57988 0.58017 0.58447 Alpha virt. eigenvalues -- 0.58665 0.59283 0.59779 0.60031 0.60476 Alpha virt. eigenvalues -- 0.60929 0.61337 0.61537 0.62273 0.62979 Alpha virt. eigenvalues -- 0.64011 0.64318 0.65448 0.65925 0.66263 Alpha virt. eigenvalues -- 0.66688 0.67691 0.68228 0.69097 0.69307 Alpha virt. eigenvalues -- 0.70215 0.71311 0.71701 0.72466 0.73686 Alpha virt. eigenvalues -- 0.73728 0.74054 0.74751 0.75384 0.76678 Alpha virt. eigenvalues -- 0.77130 0.77691 0.78493 0.78954 0.79086 Alpha virt. eigenvalues -- 0.79757 0.80078 0.80849 0.81557 0.82010 Alpha virt. eigenvalues -- 0.82266 0.82399 0.82975 0.83689 0.84017 Alpha virt. eigenvalues -- 0.84604 0.85109 0.85668 0.85709 0.86335 Alpha virt. eigenvalues -- 0.87348 0.87755 0.88280 0.88611 0.89115 Alpha virt. eigenvalues -- 0.89522 0.89683 0.90326 0.91446 0.92119 Alpha virt. eigenvalues -- 0.92722 0.92896 0.94031 0.94433 0.94720 Alpha virt. eigenvalues -- 0.96039 0.96321 0.96720 0.98080 0.98794 Alpha virt. eigenvalues -- 1.00379 1.00982 1.01738 1.02108 1.02447 Alpha virt. eigenvalues -- 1.04363 1.05730 1.07337 1.08901 1.10305 Alpha virt. eigenvalues -- 1.11154 1.11366 1.12124 1.12635 1.13742 Alpha virt. eigenvalues -- 1.14131 1.15791 1.16762 1.18100 1.18208 Alpha virt. eigenvalues -- 1.19109 1.20353 1.21130 1.21274 1.22398 Alpha virt. eigenvalues -- 1.23315 1.24143 1.25253 1.27014 1.27185 Alpha virt. eigenvalues -- 1.28442 1.29433 1.30518 1.30977 1.31458 Alpha virt. eigenvalues -- 1.33212 1.34077 1.34828 1.35813 1.36525 Alpha virt. eigenvalues -- 1.36773 1.36909 1.37720 1.37816 1.38108 Alpha virt. eigenvalues -- 1.38512 1.39687 1.40591 1.41392 1.43378 Alpha virt. eigenvalues -- 1.43817 1.44043 1.44817 1.46133 1.47383 Alpha virt. eigenvalues -- 1.47647 1.48990 1.49824 1.50892 1.51404 Alpha virt. eigenvalues -- 1.51911 1.52897 1.53367 1.54651 1.55517 Alpha virt. eigenvalues -- 1.56449 1.57043 1.60386 1.60593 1.63068 Alpha virt. eigenvalues -- 1.63561 1.66071 1.67786 1.68595 1.69731 Alpha virt. eigenvalues -- 1.70576 1.74111 1.75579 1.75693 1.76181 Alpha virt. eigenvalues -- 1.77120 1.77683 1.78287 1.79539 1.80349 Alpha virt. eigenvalues -- 1.80436 1.80907 1.82206 1.82697 1.83364 Alpha virt. eigenvalues -- 1.83720 1.84891 1.85674 1.86463 1.87188 Alpha virt. eigenvalues -- 1.87391 1.88840 1.89548 1.90322 1.91058 Alpha virt. eigenvalues -- 1.91909 1.92452 1.93474 1.94011 1.94056 Alpha virt. eigenvalues -- 1.94630 1.94739 1.95813 1.96525 1.96806 Alpha virt. eigenvalues -- 1.97197 1.97630 1.98281 1.98477 1.99463 Alpha virt. eigenvalues -- 2.00878 2.01836 2.02858 2.03836 2.05168 Alpha virt. eigenvalues -- 2.05640 2.06533 2.07029 2.07849 2.08543 Alpha virt. eigenvalues -- 2.09755 2.10376 2.10746 2.11442 2.11731 Alpha virt. eigenvalues -- 2.12452 2.13797 2.15209 2.15809 2.17083 Alpha virt. eigenvalues -- 2.17621 2.19036 2.20947 2.22938 2.23225 Alpha virt. eigenvalues -- 2.23488 2.24365 2.25917 2.26629 2.27449 Alpha virt. eigenvalues -- 2.27784 2.28931 2.29166 2.29884 2.31062 Alpha virt. eigenvalues -- 2.31658 2.32536 2.33029 2.33444 2.33784 Alpha virt. eigenvalues -- 2.35710 2.35997 2.36590 2.37134 2.37541 Alpha virt. eigenvalues -- 2.39343 2.39794 2.40502 2.41449 2.41780 Alpha virt. eigenvalues -- 2.41975 2.43665 2.44777 2.44988 2.45879 Alpha virt. eigenvalues -- 2.47947 2.48797 2.49394 2.50134 2.50525 Alpha virt. eigenvalues -- 2.51435 2.52433 2.53156 2.53735 2.54416 Alpha virt. eigenvalues -- 2.56432 2.56909 2.57887 2.58443 2.58765 Alpha virt. eigenvalues -- 2.59791 2.60376 2.63118 2.63669 2.64528 Alpha virt. eigenvalues -- 2.64834 2.65027 2.65985 2.66068 2.66318 Alpha virt. eigenvalues -- 2.67520 2.69410 2.69779 2.70340 2.71214 Alpha virt. eigenvalues -- 2.72774 2.73815 2.75423 2.76424 2.76681 Alpha virt. eigenvalues -- 2.78378 2.78660 2.80927 2.82320 2.83789 Alpha virt. eigenvalues -- 2.84750 2.84839 2.85724 2.87156 2.88606 Alpha virt. eigenvalues -- 2.90299 2.91883 2.92358 2.93987 2.95974 Alpha virt. eigenvalues -- 2.97310 2.98089 3.03182 3.04549 3.05711 Alpha virt. eigenvalues -- 3.06910 3.08071 3.09778 3.10342 3.14040 Alpha virt. eigenvalues -- 3.15394 3.18384 3.19651 3.20066 3.22766 Alpha virt. eigenvalues -- 3.23903 3.25768 3.28142 3.30028 3.34407 Alpha virt. eigenvalues -- 3.36830 3.37619 3.39213 3.40513 3.46076 Alpha virt. eigenvalues -- 3.47730 3.49314 3.50318 3.51298 3.52292 Alpha virt. eigenvalues -- 3.53333 3.59319 3.60624 3.79933 3.81000 Alpha virt. eigenvalues -- 3.84809 3.96464 4.06484 4.07992 4.08442 Alpha virt. eigenvalues -- 4.11437 4.12950 4.14412 4.16669 4.17029 Alpha virt. eigenvalues -- 4.20556 4.24456 4.27237 4.29190 4.32528 Alpha virt. eigenvalues -- 4.36476 4.40140 4.41945 4.43769 4.45515 Alpha virt. eigenvalues -- 4.47638 4.49819 4.54875 4.65397 4.66504 Alpha virt. eigenvalues -- 4.70230 4.77231 4.88824 4.92579 5.34400 Alpha virt. eigenvalues -- 5.78120 Condensed to atoms (all 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0.000354 0.000000 0.000000 18 C -0.010191 -0.000168 -0.000158 -0.011419 -0.000000 -0.000000 19 C -0.000209 -0.005269 -0.005426 -0.000185 -0.000000 0.000000 20 C -0.037020 0.002800 0.002779 -0.036184 -0.000000 -0.000000 21 C 0.371196 -0.030542 0.000520 0.004589 -0.000000 -0.000000 22 C -0.032891 0.378217 0.004060 0.000501 -0.000000 -0.000000 23 C 0.003501 -0.037333 -0.038231 0.003453 -0.000000 -0.000000 24 C 0.000524 0.004048 0.379415 -0.034097 0.000000 0.000000 25 C 0.004702 0.000535 -0.030032 0.376319 -0.000000 -0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.027463 -0.000078 27 C 0.000000 -0.000000 -0.000000 0.000000 0.370218 0.005619 28 C 0.000000 -0.000000 0.000000 0.000000 -0.033761 -0.030828 29 C -0.000000 0.000000 0.000000 -0.000000 0.005257 0.371736 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000169 -0.031996 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004547 0.003540 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000007 0.000000 34 H -0.000000 0.000000 -0.000001 0.001395 -0.000228 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000024 0.000000 36 H 0.002406 -0.000001 0.000000 -0.000006 0.000000 -0.000000 37 H 0.561830 -0.004479 0.000016 -0.000145 0.000000 -0.000000 38 H -0.004479 0.531590 -0.000141 0.000015 -0.000000 0.000000 39 H 0.000016 -0.000141 0.527758 -0.004164 0.000000 -0.000000 40 H -0.000145 0.000015 -0.004164 0.529092 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.492750 -0.000123 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000123 0.530617 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000010 -0.005111 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000026 0.000000 45 H -0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000073 0.000046 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000009 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000153 -0.000891 0.000128 0.002741 -0.000258 2 F 0.000111 0.014569 0.000128 -0.000005 -0.000002 0.000051 3 F -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003434 -0.002326 0.012833 0.000187 0.000053 5 N 0.000000 -0.033904 -0.032806 -0.000002 0.000001 -0.000000 6 N 0.000000 0.003022 0.006350 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000089 -0.000185 0.000000 0.000000 -0.000000 8 N 0.000000 0.000205 0.001952 0.004445 -0.000280 0.000103 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000212 -0.000134 -0.000000 -0.000000 -0.000000 11 C -0.000004 -0.000396 0.004202 -0.000000 -0.000000 0.000001 12 C 0.000006 0.365737 0.377670 0.000481 -0.000071 0.000071 13 C -0.000135 -0.034785 -0.035123 -0.007106 0.004849 -0.008682 14 C -0.000000 0.001894 -0.009922 -0.034506 -0.031841 -0.030993 15 C 0.000001 -0.000141 0.000033 0.387691 0.383344 0.383930 16 C -0.000000 0.000325 0.005288 -0.009208 -0.003930 0.005953 17 C 0.000000 0.000001 -0.000126 -0.000004 -0.000101 0.000001 18 C -0.000000 -0.000015 0.000831 0.000044 -0.000028 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000005 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000010 0.000000 0.000000 26 C 0.005607 -0.008920 0.005656 -0.001830 0.000037 0.008249 27 C 0.000180 -0.000066 -0.000087 0.000479 0.000015 0.000208 28 C 0.002841 0.000006 0.000001 -0.000001 0.000001 -0.000097 29 C -0.028826 -0.000011 -0.000000 -0.000001 -0.000000 -0.000022 30 C 0.366756 0.000141 -0.000000 0.000004 0.000000 -0.000068 31 C -0.030533 -0.000738 0.000102 0.000042 0.000072 0.001326 32 H 0.000000 0.000006 -0.000022 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000818 -0.000130 -0.000000 0.000000 0.000000 34 H -0.000000 0.000121 0.002483 -0.000125 -0.000043 -0.000030 35 H 0.000003 0.000778 0.000184 0.004862 -0.003212 -0.003355 36 H 0.000000 0.000000 -0.000003 -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 0.000073 0.000000 -0.000000 41 H 0.000010 -0.000026 -0.000018 0.000046 0.000002 -0.000009 42 H -0.005111 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.532129 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.547018 -0.021462 -0.000015 -0.000001 -0.000005 45 H -0.000000 -0.021462 0.520726 -0.000007 -0.000003 -0.000002 46 H 0.000000 -0.000015 -0.000007 0.528970 -0.026370 -0.024085 47 H -0.000000 -0.000001 -0.000003 -0.026370 0.560839 -0.026594 48 H -0.000001 -0.000005 -0.000002 -0.024085 -0.026594 0.542075 Mulliken charges: 1 1 S 0.323724 2 F -0.302013 3 F -0.291092 4 O -0.573814 5 N -0.292097 6 N -0.266228 7 N -0.477817 8 N -0.521098 9 N -0.474770 10 C 0.193442 11 C 0.275702 12 C -0.113848 13 C 0.245250 14 C -0.176640 15 C -0.373992 16 C 0.056677 17 C -0.400062 18 C 0.277978 19 C 0.260530 20 C 0.059470 21 C -0.145594 22 C -0.110471 23 C 0.049249 24 C -0.106309 25 C -0.130855 26 C -0.057979 27 C -0.172534 28 C 0.365503 29 C -0.182190 30 C -0.179492 31 C 0.325090 32 H 0.146033 33 H 0.158933 34 H 0.353352 35 H 0.157369 36 H 0.182406 37 H 0.136096 38 H 0.160167 39 H 0.163086 40 H 0.160642 41 H 0.187914 42 H 0.157506 43 H 0.156961 44 H 0.162378 45 H 0.177682 46 H 0.163185 47 H 0.140388 48 H 0.152182 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323724 2 F -0.302013 3 F -0.291092 4 O -0.220462 5 N -0.292097 6 N -0.266228 7 N -0.477817 8 N -0.521098 9 N -0.474770 10 C 0.339474 11 C 0.434634 12 C 0.226213 13 C 0.245250 14 C -0.019271 15 C 0.081762 16 C 0.056677 17 C -0.217656 18 C 0.277978 19 C 0.260530 20 C 0.059470 21 C -0.009497 22 C 0.049697 23 C 0.049249 24 C 0.056778 25 C 0.029787 26 C -0.057979 27 C 0.015379 28 C 0.365503 29 C -0.024684 30 C -0.022530 31 C 0.325090 Electronic spatial extent (au): = 99742.6419 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1095 Y= 0.2327 Z= -2.5316 Tot= 8.4986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.7641 YY= -195.9702 ZZ= -219.2270 XY= -66.9526 XZ= -63.3946 YZ= -8.7956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8897 YY= 7.6835 ZZ= -15.5732 XY= -66.9526 XZ= -63.3946 YZ= -8.7956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -260.6041 YYY= -5017.7141 ZZZ= -3677.6953 XYY= -720.7694 XXY= -1642.7101 XXZ= -1163.8028 XZZ= -746.1678 YZZ= -1556.5074 YYZ= -1207.8039 XYZ= -391.9195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4059.9263 YYYY= -91245.3681 ZZZZ= -55483.3104 XXXY= -1952.6035 XXXZ= -2495.9737 YYYX= -8763.7716 YYYZ= -26776.7390 ZZZX= -9738.5922 ZZZY= -23649.7524 XXYY= -15755.3982 XXZZ= -10289.6745 YYZZ= -21735.7773 XXYZ= -8248.6665 YYXZ= -3609.7866 ZZXY= -4032.0067 N-N= 3.132471145449D+03 E-N=-1.046469922478D+04 KE= 1.781277925457D+03 NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Mar 10 00:30:00 2024. Job cpu time: 1 days 18 hours 59 minutes 45.5 seconds. Elapsed time: 0 days 10 hours 45 minutes 57.0 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 24 Scr= 1